USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=11 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 Single : A 1 SER N :NH3+ 149:sc=0.000586 (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 USER MOD Single : A 9 SER OG : rot -39:sc= 0.852 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= 0.0252 USER MOD Single : A 21 LYS NZ :NH3+ -148:sc= 0 (180deg=-1.2) USER MOD Single : A 25 THR OG1 : rot 32:sc= 0.283 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.809 9.188 -18.122 1.00 0.00 N ATOM 2 CA SER A 1 25.869 10.535 -17.524 1.00 0.00 C ATOM 3 C SER A 1 27.297 11.101 -17.663 1.00 0.00 C ATOM 4 O SER A 1 28.267 10.420 -17.305 1.00 0.00 O ATOM 5 CB SER A 1 25.474 10.459 -16.045 1.00 0.00 C ATOM 6 OG SER A 1 24.133 10.008 -15.911 1.00 0.00 O ATOM 0 H1 SER A 1 25.105 8.614 -17.615 1.00 0.00 H new ATOM 0 H2 SER A 1 25.538 9.264 -19.123 1.00 0.00 H new ATOM 0 H3 SER A 1 26.742 8.734 -18.050 1.00 0.00 H new ATOM 0 HA SER A 1 25.174 11.195 -18.044 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.146 9.782 -15.517 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.582 11.440 -15.583 1.00 0.00 H new ATOM 0 HG SER A 1 23.896 9.963 -14.961 1.00 0.00 H new ATOM 14 N LYS A 2 27.401 12.350 -18.167 1.00 0.00 N ATOM 15 CA LYS A 2 28.699 13.062 -18.389 1.00 0.00 C ATOM 16 C LYS A 2 28.599 14.537 -17.904 1.00 0.00 C ATOM 17 O LYS A 2 27.587 15.194 -18.175 1.00 0.00 O ATOM 18 CB LYS A 2 29.235 12.924 -19.847 1.00 0.00 C ATOM 19 CG LYS A 2 28.445 13.513 -21.059 1.00 0.00 C ATOM 20 CD LYS A 2 29.079 13.336 -22.457 1.00 0.00 C ATOM 21 CE LYS A 2 30.139 14.375 -22.881 1.00 0.00 C ATOM 22 NZ LYS A 2 30.623 14.098 -24.243 1.00 0.00 N ATOM 0 H LYS A 2 26.588 12.904 -18.436 1.00 0.00 H new ATOM 0 HA LYS A 2 29.455 12.568 -17.778 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.228 13.374 -19.865 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.365 11.859 -20.039 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.456 13.055 -21.074 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.300 14.579 -20.884 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.537 12.348 -22.499 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.278 13.348 -23.196 1.00 0.00 H new ATOM 0 HE2 LYS A 2 29.711 15.377 -22.838 1.00 0.00 H new ATOM 0 HE3 LYS A 2 30.975 14.355 -22.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 31.335 14.808 -24.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 31.050 13.150 -24.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 29.826 14.140 -24.910 1.00 0.00 H new ATOM 36 N TYR A 3 29.657 15.021 -17.217 1.00 0.00 N ATOM 37 CA TYR A 3 29.712 16.390 -16.647 1.00 0.00 C ATOM 38 C TYR A 3 30.371 17.358 -17.649 1.00 0.00 C ATOM 39 O TYR A 3 31.435 17.032 -18.185 1.00 0.00 O ATOM 40 CB TYR A 3 30.444 16.392 -15.277 1.00 0.00 C ATOM 41 CG TYR A 3 31.978 16.104 -15.180 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.511 14.878 -15.561 1.00 0.00 C ATOM 43 CD2 TYR A 3 32.848 17.083 -14.707 1.00 0.00 C ATOM 44 CE1 TYR A 3 33.870 14.644 -15.482 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.203 16.836 -14.610 1.00 0.00 C ATOM 46 CZ TYR A 3 34.715 15.619 -15.003 1.00 0.00 C ATOM 47 OH TYR A 3 36.061 15.380 -14.916 1.00 0.00 O ATOM 0 H TYR A 3 30.500 14.474 -17.040 1.00 0.00 H new ATOM 0 HA TYR A 3 28.694 16.736 -16.467 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.274 17.370 -14.826 1.00 0.00 H new ATOM 0 HB3 TYR A 3 29.942 15.659 -14.646 1.00 0.00 H new ATOM 0 HD1 TYR A 3 31.855 14.100 -15.923 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.458 18.046 -14.413 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.271 13.692 -15.797 1.00 0.00 H new ATOM 0 HE2 TYR A 3 34.863 17.599 -14.225 1.00 0.00 H new ATOM 0 HH TYR A 3 36.512 16.173 -14.559 1.00 0.00 H new ATOM 57 N GLU A 4 29.764 18.543 -17.816 1.00 0.00 N ATOM 58 CA GLU A 4 30.372 19.680 -18.557 1.00 0.00 C ATOM 59 C GLU A 4 30.519 20.725 -17.420 1.00 0.00 C ATOM 60 O GLU A 4 29.518 21.358 -17.070 1.00 0.00 O ATOM 61 CB GLU A 4 29.540 19.981 -19.854 1.00 0.00 C ATOM 62 CG GLU A 4 29.437 21.438 -20.371 1.00 0.00 C ATOM 63 CD GLU A 4 28.503 21.627 -21.563 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.299 21.307 -21.451 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.969 22.117 -22.614 1.00 0.00 O ATOM 0 H GLU A 4 28.837 18.749 -17.444 1.00 0.00 H new ATOM 0 HA GLU A 4 31.349 19.563 -19.026 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.959 19.377 -20.659 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.525 19.622 -19.682 1.00 0.00 H new ATOM 0 HG2 GLU A 4 29.096 22.075 -19.555 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.433 21.782 -20.649 1.00 0.00 H new ATOM 72 N TYR A 5 31.743 20.855 -16.855 1.00 0.00 N ATOM 73 CA TYR A 5 32.044 21.807 -15.758 1.00 0.00 C ATOM 74 C TYR A 5 33.040 22.805 -16.339 1.00 0.00 C ATOM 75 O TYR A 5 34.096 22.423 -16.858 1.00 0.00 O ATOM 76 CB TYR A 5 32.501 21.101 -14.440 1.00 0.00 C ATOM 77 CG TYR A 5 33.959 20.664 -14.080 1.00 0.00 C ATOM 78 CD1 TYR A 5 34.872 20.202 -15.021 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.400 20.820 -12.765 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.194 19.982 -14.674 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.725 20.629 -12.430 1.00 0.00 C ATOM 82 CZ TYR A 5 36.621 20.204 -13.383 1.00 0.00 C ATOM 83 OH TYR A 5 37.941 20.031 -13.057 1.00 0.00 O ATOM 0 H TYR A 5 32.550 20.303 -17.147 1.00 0.00 H new ATOM 0 HA TYR A 5 31.151 22.335 -15.424 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.185 21.759 -13.631 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.898 20.196 -14.369 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.547 20.013 -16.033 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.692 21.095 -11.997 1.00 0.00 H new ATOM 0 HE1 TYR A 5 36.894 19.635 -15.419 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.058 20.813 -11.419 1.00 0.00 H new ATOM 0 HH TYR A 5 38.072 20.230 -12.106 1.00 0.00 H new ATOM 93 N THR A 6 32.621 24.071 -16.268 1.00 0.00 N ATOM 94 CA THR A 6 33.288 25.190 -16.962 1.00 0.00 C ATOM 95 C THR A 6 34.013 26.017 -15.868 1.00 0.00 C ATOM 96 O THR A 6 33.425 26.330 -14.822 1.00 0.00 O ATOM 97 CB THR A 6 32.215 25.992 -17.757 1.00 0.00 C ATOM 98 OG1 THR A 6 31.273 25.134 -18.400 1.00 0.00 O ATOM 99 CG2 THR A 6 32.807 26.832 -18.886 1.00 0.00 C ATOM 0 H THR A 6 31.805 24.356 -15.726 1.00 0.00 H new ATOM 0 HA THR A 6 34.030 24.871 -17.694 1.00 0.00 H new ATOM 0 HB THR A 6 31.751 26.623 -16.999 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.616 25.675 -18.886 1.00 0.00 H new ATOM 0 HG21 THR A 6 32.008 27.366 -19.400 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.515 27.550 -18.472 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.322 26.181 -19.593 1.00 0.00 H new ATOM 107 N ILE A 7 35.277 26.379 -16.157 1.00 0.00 N ATOM 108 CA ILE A 7 36.202 26.937 -15.138 1.00 0.00 C ATOM 109 C ILE A 7 36.761 28.211 -15.897 1.00 0.00 C ATOM 110 O ILE A 7 37.676 27.962 -16.692 1.00 0.00 O ATOM 111 CB ILE A 7 37.230 25.852 -14.572 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.615 24.559 -13.888 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.189 26.477 -13.520 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.147 23.431 -14.796 1.00 0.00 C ATOM 0 H ILE A 7 35.687 26.297 -17.088 1.00 0.00 H new ATOM 0 HA ILE A 7 35.763 27.232 -14.185 1.00 0.00 H new ATOM 0 HB ILE A 7 37.731 25.530 -15.485 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.363 24.153 -13.207 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.767 24.873 -13.280 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.876 25.713 -13.154 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.757 27.285 -13.980 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.608 26.871 -12.686 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.751 22.616 -14.190 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.367 23.800 -15.462 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.987 23.068 -15.388 1.00 0.00 H new HETATM 126 N DPR A 8 36.313 29.519 -15.738 1.00 0.00 N HETATM 127 CA DPR A 8 37.032 30.682 -16.319 1.00 0.00 C HETATM 128 CB DPR A 8 36.717 31.793 -15.300 1.00 0.00 C HETATM 129 CG DPR A 8 35.336 31.486 -14.716 1.00 0.00 C HETATM 130 CD DPR A 8 35.224 29.967 -14.821 1.00 0.00 C HETATM 131 C DPR A 8 36.591 30.965 -17.786 1.00 0.00 C HETATM 132 O DPR A 8 35.487 31.479 -18.012 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.255 31.822 -13.682 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.545 31.985 -15.276 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.248 29.677 -15.209 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.328 29.503 -13.840 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.471 31.820 -14.513 1.00 0.00 H new HETATM 0 HB2 DPR A 8 36.723 32.771 -15.781 1.00 0.00 H new HETATM 0 HA DPR A 8 38.107 30.549 -16.442 1.00 0.00 H new ATOM 140 N SER A 9 37.460 30.603 -18.746 1.00 0.00 N ATOM 141 CA SER A 9 37.119 30.595 -20.197 1.00 0.00 C ATOM 142 C SER A 9 37.201 29.179 -20.852 1.00 0.00 C ATOM 143 O SER A 9 37.084 29.087 -22.082 1.00 0.00 O ATOM 144 CB SER A 9 38.064 31.612 -20.868 1.00 0.00 C ATOM 145 OG SER A 9 37.759 31.716 -22.252 1.00 0.00 O ATOM 0 H SER A 9 38.416 30.308 -18.549 1.00 0.00 H new ATOM 0 HA SER A 9 36.075 30.877 -20.336 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.962 32.586 -20.390 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.100 31.300 -20.738 1.00 0.00 H new ATOM 0 HG SER A 9 37.537 30.829 -22.606 1.00 0.00 H new ATOM 151 N TYR A 10 37.364 28.090 -20.055 1.00 0.00 N ATOM 152 CA TYR A 10 37.690 26.739 -20.569 1.00 0.00 C ATOM 153 C TYR A 10 36.546 25.780 -20.171 1.00 0.00 C ATOM 154 O TYR A 10 36.216 25.695 -18.980 1.00 0.00 O ATOM 155 CB TYR A 10 39.052 26.309 -19.943 1.00 0.00 C ATOM 156 CG TYR A 10 39.884 25.367 -20.832 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.704 23.990 -20.773 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.836 25.890 -21.704 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.461 23.154 -21.570 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.590 25.047 -22.497 1.00 0.00 C ATOM 161 CZ TYR A 10 41.403 23.681 -22.430 1.00 0.00 C ATOM 162 OH TYR A 10 42.152 22.848 -23.218 1.00 0.00 O ATOM 0 H TYR A 10 37.273 28.127 -19.040 1.00 0.00 H new ATOM 0 HA TYR A 10 37.784 26.723 -21.655 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.639 27.202 -19.729 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.862 25.817 -18.989 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.969 23.572 -20.101 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.985 26.958 -21.760 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.315 22.085 -21.520 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.327 25.458 -23.171 1.00 0.00 H new ATOM 0 HH TYR A 10 42.767 23.380 -23.765 1.00 0.00 H new ATOM 172 N THR A 11 35.967 25.057 -21.158 1.00 0.00 N ATOM 173 CA THR A 11 34.849 24.107 -20.937 1.00 0.00 C ATOM 174 C THR A 11 35.528 22.716 -20.829 1.00 0.00 C ATOM 175 O THR A 11 36.110 22.234 -21.810 1.00 0.00 O ATOM 176 CB THR A 11 33.827 24.220 -22.111 1.00 0.00 C ATOM 177 OG1 THR A 11 33.561 25.581 -22.439 1.00 0.00 O ATOM 178 CG2 THR A 11 32.447 23.585 -21.854 1.00 0.00 C ATOM 0 H THR A 11 36.262 25.116 -22.133 1.00 0.00 H new ATOM 0 HA THR A 11 34.268 24.306 -20.036 1.00 0.00 H new ATOM 0 HB THR A 11 34.324 23.673 -22.912 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.919 25.620 -23.178 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.815 23.720 -22.732 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.568 22.520 -21.654 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.980 24.065 -20.994 1.00 0.00 H new ATOM 186 N PHE A 12 35.449 22.132 -19.623 1.00 0.00 N ATOM 187 CA PHE A 12 36.051 20.797 -19.333 1.00 0.00 C ATOM 188 C PHE A 12 34.862 19.806 -19.320 1.00 0.00 C ATOM 189 O PHE A 12 33.969 19.944 -18.473 1.00 0.00 O ATOM 190 CB PHE A 12 36.821 20.796 -17.995 1.00 0.00 C ATOM 191 CG PHE A 12 38.143 21.592 -17.949 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.134 22.935 -17.585 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.364 20.965 -18.169 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.319 23.618 -17.401 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.547 21.660 -18.000 1.00 0.00 C ATOM 196 CZ PHE A 12 40.524 22.982 -17.606 1.00 0.00 C ATOM 0 H PHE A 12 34.976 22.555 -18.824 1.00 0.00 H new ATOM 0 HA PHE A 12 36.792 20.518 -20.083 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.160 21.191 -17.223 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.039 19.761 -17.730 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.193 23.446 -17.445 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.389 19.929 -18.474 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.302 24.654 -17.096 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.491 21.167 -18.177 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.450 23.518 -17.458 1.00 0.00 H new ATOM 206 N ARG A 13 34.843 18.839 -20.265 1.00 0.00 N ATOM 207 CA ARG A 13 33.644 17.980 -20.520 1.00 0.00 C ATOM 208 C ARG A 13 34.126 16.503 -20.608 1.00 0.00 C ATOM 209 O ARG A 13 34.978 16.209 -21.456 1.00 0.00 O ATOM 210 CB ARG A 13 32.827 18.370 -21.795 1.00 0.00 C ATOM 211 CG ARG A 13 32.473 19.846 -22.126 1.00 0.00 C ATOM 212 CD ARG A 13 31.724 20.107 -23.453 1.00 0.00 C ATOM 213 NE ARG A 13 30.298 19.664 -23.470 1.00 0.00 N ATOM 214 CZ ARG A 13 29.831 18.460 -23.891 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.571 17.452 -24.376 1.00 0.00 N ATOM 216 NH2 ARG A 13 28.528 18.265 -23.818 1.00 0.00 N ATOM 0 H ARG A 13 35.638 18.627 -20.867 1.00 0.00 H new ATOM 0 HA ARG A 13 32.950 18.128 -19.693 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.375 17.979 -22.652 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.885 17.825 -21.744 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.866 20.240 -21.311 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.399 20.421 -22.141 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.760 21.175 -23.669 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.256 19.601 -24.259 1.00 0.00 H new ATOM 0 HE ARG A 13 29.606 20.332 -23.132 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.583 17.554 -24.454 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.122 16.583 -24.667 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.921 19.002 -23.458 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.127 17.378 -24.122 1.00 0.00 H new ATOM 230 N GLY A 14 33.573 15.612 -19.754 1.00 0.00 N ATOM 231 CA GLY A 14 33.947 14.173 -19.725 1.00 0.00 C ATOM 232 C GLY A 14 33.038 13.225 -18.846 1.00 0.00 C ATOM 233 O GLY A 14 32.080 13.783 -18.295 1.00 0.00 O ATOM 0 H GLY A 14 32.860 15.864 -19.069 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.941 13.798 -20.749 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.972 14.094 -19.363 1.00 0.00 H new ATOM 237 N PRO A 15 33.230 11.857 -18.651 1.00 0.00 N ATOM 238 CA PRO A 15 32.291 11.018 -17.848 1.00 0.00 C ATOM 239 C PRO A 15 32.573 11.052 -16.306 1.00 0.00 C ATOM 240 O PRO A 15 33.691 11.368 -15.882 1.00 0.00 O ATOM 241 CB PRO A 15 32.441 9.634 -18.506 1.00 0.00 C ATOM 242 CG PRO A 15 33.890 9.554 -18.957 1.00 0.00 C ATOM 243 CD PRO A 15 34.209 10.990 -19.373 1.00 0.00 C ATOM 0 HA PRO A 15 31.262 11.376 -17.869 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.205 8.837 -17.801 1.00 0.00 H new ATOM 0 HB3 PRO A 15 31.760 9.525 -19.350 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.543 9.214 -18.153 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.015 8.858 -19.786 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.233 11.254 -19.108 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.117 11.113 -20.452 1.00 0.00 H new ATOM 251 N GLY A 16 31.537 10.702 -15.510 1.00 0.00 N ATOM 252 CA GLY A 16 31.611 10.608 -14.032 1.00 0.00 C ATOM 253 C GLY A 16 31.446 11.992 -13.388 1.00 0.00 C ATOM 254 O GLY A 16 32.376 12.785 -13.527 1.00 0.00 O ATOM 0 H GLY A 16 30.614 10.474 -15.880 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.834 9.937 -13.667 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.568 10.177 -13.738 1.00 0.00 H new ATOM 258 N CYS A 17 30.286 12.257 -12.756 1.00 0.00 N ATOM 259 CA CYS A 17 29.894 13.613 -12.282 1.00 0.00 C ATOM 260 C CYS A 17 30.366 13.893 -10.793 1.00 0.00 C ATOM 261 O CYS A 17 29.617 13.479 -9.896 1.00 0.00 O ATOM 262 CB CYS A 17 28.384 13.821 -12.516 1.00 0.00 C ATOM 263 SG CYS A 17 27.938 13.685 -14.254 1.00 0.00 S ATOM 0 H CYS A 17 29.588 11.540 -12.556 1.00 0.00 H new ATOM 0 HA CYS A 17 30.419 14.366 -12.870 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.824 13.084 -11.941 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.093 14.803 -12.144 1.00 0.00 H new ATOM 268 N PRO A 18 31.507 14.611 -10.444 1.00 0.00 N ATOM 269 CA PRO A 18 31.811 15.044 -9.049 1.00 0.00 C ATOM 270 C PRO A 18 31.011 16.316 -8.595 1.00 0.00 C ATOM 271 O PRO A 18 30.383 16.988 -9.423 1.00 0.00 O ATOM 272 CB PRO A 18 33.348 15.225 -9.116 1.00 0.00 C ATOM 273 CG PRO A 18 33.671 15.697 -10.534 1.00 0.00 C ATOM 274 CD PRO A 18 32.623 14.967 -11.361 1.00 0.00 C ATOM 0 HA PRO A 18 31.501 14.335 -8.282 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.685 15.954 -8.379 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.859 14.288 -8.894 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.586 16.779 -10.632 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.685 15.428 -10.832 1.00 0.00 H new ATOM 0 HD2 PRO A 18 32.266 15.599 -12.174 1.00 0.00 H new ATOM 0 HD3 PRO A 18 33.047 14.072 -11.816 1.00 0.00 H new ATOM 282 N THR A 19 31.084 16.638 -7.278 1.00 0.00 N ATOM 283 CA THR A 19 30.587 17.923 -6.702 1.00 0.00 C ATOM 284 C THR A 19 31.628 19.071 -6.907 1.00 0.00 C ATOM 285 O THR A 19 32.840 18.823 -6.938 1.00 0.00 O ATOM 286 CB THR A 19 30.117 17.774 -5.217 1.00 0.00 C ATOM 287 OG1 THR A 19 30.558 16.579 -4.577 1.00 0.00 O ATOM 288 CG2 THR A 19 28.605 17.913 -5.040 1.00 0.00 C ATOM 0 H THR A 19 31.490 16.014 -6.580 1.00 0.00 H new ATOM 0 HA THR A 19 29.692 18.207 -7.256 1.00 0.00 H new ATOM 0 HB THR A 19 30.605 18.614 -4.722 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.226 16.560 -3.655 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.350 17.799 -3.986 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.287 18.897 -5.386 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.098 17.143 -5.621 1.00 0.00 H new ATOM 296 N VAL A 20 31.111 20.320 -7.045 1.00 0.00 N ATOM 297 CA VAL A 20 31.899 21.507 -7.501 1.00 0.00 C ATOM 298 C VAL A 20 32.263 22.467 -6.318 1.00 0.00 C ATOM 299 O VAL A 20 31.477 22.628 -5.378 1.00 0.00 O ATOM 300 CB VAL A 20 31.265 22.273 -8.749 1.00 0.00 C ATOM 301 CG1 VAL A 20 31.392 21.512 -10.091 1.00 0.00 C ATOM 302 CG2 VAL A 20 29.821 22.843 -8.604 1.00 0.00 C ATOM 0 H VAL A 20 30.135 20.538 -6.844 1.00 0.00 H new ATOM 0 HA VAL A 20 32.838 21.101 -7.878 1.00 0.00 H new ATOM 0 HB VAL A 20 31.912 23.150 -8.761 1.00 0.00 H new ATOM 0 HG11 VAL A 20 30.937 22.100 -10.887 1.00 0.00 H new ATOM 0 HG12 VAL A 20 32.445 21.348 -10.318 1.00 0.00 H new ATOM 0 HG13 VAL A 20 30.884 20.551 -10.014 1.00 0.00 H new ATOM 0 HG21 VAL A 20 29.529 23.335 -9.532 1.00 0.00 H new ATOM 0 HG22 VAL A 20 29.128 22.029 -8.391 1.00 0.00 H new ATOM 0 HG23 VAL A 20 29.795 23.564 -7.787 1.00 0.00 H new ATOM 312 N LYS A 21 33.450 23.110 -6.436 1.00 0.00 N ATOM 313 CA LYS A 21 33.893 24.231 -5.568 1.00 0.00 C ATOM 314 C LYS A 21 33.323 25.630 -6.057 1.00 0.00 C ATOM 315 O LYS A 21 32.905 25.650 -7.224 1.00 0.00 O ATOM 316 CB LYS A 21 35.448 24.220 -5.427 1.00 0.00 C ATOM 317 CG LYS A 21 36.468 24.314 -6.603 1.00 0.00 C ATOM 318 CD LYS A 21 36.444 25.582 -7.499 1.00 0.00 C ATOM 319 CE LYS A 21 37.689 25.855 -8.373 1.00 0.00 C ATOM 320 NZ LYS A 21 37.820 24.976 -9.553 1.00 0.00 N ATOM 0 H LYS A 21 34.138 22.862 -7.147 1.00 0.00 H new ATOM 0 HA LYS A 21 33.473 24.083 -4.573 1.00 0.00 H new ATOM 0 HB2 LYS A 21 35.690 25.046 -4.758 1.00 0.00 H new ATOM 0 HB3 LYS A 21 35.691 23.299 -4.897 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.469 24.223 -6.182 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.313 23.449 -7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.578 25.514 -8.157 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.287 26.447 -6.855 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.659 26.891 -8.710 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.581 25.746 -7.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.827 24.819 -9.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.360 24.064 -9.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.365 25.425 -10.373 1.00 0.00 H new ATOM 334 N PRO A 22 33.259 26.814 -5.320 1.00 0.00 N ATOM 335 CA PRO A 22 32.502 28.012 -5.789 1.00 0.00 C ATOM 336 C PRO A 22 33.172 28.745 -6.989 1.00 0.00 C ATOM 337 O PRO A 22 34.401 28.873 -7.022 1.00 0.00 O ATOM 338 CB PRO A 22 32.361 28.884 -4.531 1.00 0.00 C ATOM 339 CG PRO A 22 33.516 28.493 -3.615 1.00 0.00 C ATOM 340 CD PRO A 22 33.743 27.019 -3.927 1.00 0.00 C ATOM 0 HA PRO A 22 31.531 27.742 -6.205 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.405 29.943 -4.784 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.401 28.713 -4.043 1.00 0.00 H new ATOM 0 HG2 PRO A 22 34.407 29.087 -3.819 1.00 0.00 H new ATOM 0 HG3 PRO A 22 33.264 28.646 -2.566 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.798 26.760 -3.839 1.00 0.00 H new ATOM 0 HD3 PRO A 22 33.199 26.384 -3.228 1.00 0.00 H new HETATM 348 N DAL A 23 32.329 29.197 -7.935 1.00 0.00 N HETATM 349 CA DAL A 23 32.767 29.724 -9.259 1.00 0.00 C HETATM 350 CB DAL A 23 31.814 30.867 -9.622 1.00 0.00 C HETATM 351 C DAL A 23 32.802 28.708 -10.440 1.00 0.00 C HETATM 352 O DAL A 23 33.445 29.027 -11.446 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.794 30.487 -9.677 1.00 0.00 H new HETATM 0 HB2 DAL A 23 31.871 31.644 -8.860 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.098 31.285 -10.588 1.00 0.00 H new HETATM 0 HA DAL A 23 33.807 30.026 -9.135 1.00 0.00 H new HETATM 0 H DAL A 23 31.526 29.611 -7.462 1.00 0.00 H new ATOM 358 N VAL A 24 32.107 27.548 -10.349 1.00 0.00 N ATOM 359 CA VAL A 24 32.114 26.462 -11.371 1.00 0.00 C ATOM 360 C VAL A 24 30.624 25.974 -11.306 1.00 0.00 C ATOM 361 O VAL A 24 30.127 25.655 -10.216 1.00 0.00 O ATOM 362 CB VAL A 24 33.175 25.338 -11.047 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.200 24.163 -12.077 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.653 25.811 -10.861 1.00 0.00 C ATOM 0 H VAL A 24 31.513 27.333 -9.549 1.00 0.00 H new ATOM 0 HA VAL A 24 32.417 26.778 -12.370 1.00 0.00 H new ATOM 0 HB VAL A 24 32.800 24.998 -10.082 1.00 0.00 H new ATOM 0 HG11 VAL A 24 33.956 23.435 -11.781 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.223 23.681 -12.103 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.439 24.552 -13.067 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.286 24.951 -10.643 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.999 26.293 -11.775 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.707 26.520 -10.035 1.00 0.00 H new ATOM 374 N THR A 25 29.948 25.880 -12.470 1.00 0.00 N ATOM 375 CA THR A 25 28.531 25.491 -12.573 1.00 0.00 C ATOM 376 C THR A 25 28.503 24.371 -13.652 1.00 0.00 C ATOM 377 O THR A 25 28.560 24.601 -14.867 1.00 0.00 O ATOM 378 CB THR A 25 27.609 26.669 -12.962 1.00 0.00 C ATOM 379 OG1 THR A 25 28.098 27.321 -14.128 1.00 0.00 O ATOM 380 CG2 THR A 25 27.296 27.731 -11.889 1.00 0.00 C ATOM 0 H THR A 25 30.378 26.075 -13.374 1.00 0.00 H new ATOM 0 HA THR A 25 28.149 25.154 -11.610 1.00 0.00 H new ATOM 0 HB THR A 25 26.654 26.170 -13.128 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.547 26.668 -14.704 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.639 28.491 -12.311 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.804 27.256 -11.040 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.224 28.197 -11.557 1.00 0.00 H new ATOM 388 N ILE A 26 28.339 23.161 -13.119 1.00 0.00 N ATOM 389 CA ILE A 26 28.310 21.864 -13.842 1.00 0.00 C ATOM 390 C ILE A 26 27.004 21.636 -14.687 1.00 0.00 C ATOM 391 O ILE A 26 25.972 22.267 -14.423 1.00 0.00 O ATOM 392 CB ILE A 26 28.624 20.764 -12.718 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.346 19.486 -13.291 1.00 0.00 C ATOM 394 CG2 ILE A 26 27.417 20.313 -11.803 1.00 0.00 C ATOM 395 CD1 ILE A 26 30.451 18.923 -12.372 1.00 0.00 C ATOM 0 H ILE A 26 28.215 23.039 -12.114 1.00 0.00 H new ATOM 0 HA ILE A 26 29.058 21.812 -14.633 1.00 0.00 H new ATOM 0 HB ILE A 26 29.299 21.317 -12.064 1.00 0.00 H new ATOM 0 HG12 ILE A 26 28.602 18.709 -13.465 1.00 0.00 H new ATOM 0 HG13 ILE A 26 29.783 19.732 -14.259 1.00 0.00 H new ATOM 0 HG21 ILE A 26 27.762 19.568 -11.087 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.024 21.177 -11.267 1.00 0.00 H new ATOM 0 HG23 ILE A 26 26.631 19.883 -12.424 1.00 0.00 H new ATOM 0 HD11 ILE A 26 30.899 18.045 -12.837 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.217 19.682 -12.217 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.018 18.644 -11.412 1.00 0.00 H new ATOM 407 N ARG A 27 27.077 20.686 -15.645 1.00 0.00 N ATOM 408 CA ARG A 27 25.897 20.108 -16.340 1.00 0.00 C ATOM 409 C ARG A 27 26.281 18.625 -16.505 1.00 0.00 C ATOM 410 O ARG A 27 27.057 18.228 -17.377 1.00 0.00 O ATOM 411 CB ARG A 27 25.558 20.810 -17.658 1.00 0.00 C ATOM 412 CG ARG A 27 24.356 20.333 -18.477 1.00 0.00 C ATOM 413 CD ARG A 27 24.073 21.152 -19.742 1.00 0.00 C ATOM 414 NE ARG A 27 22.895 20.589 -20.448 1.00 0.00 N ATOM 415 CZ ARG A 27 22.542 20.823 -21.738 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.197 21.606 -22.608 1.00 0.00 N ATOM 417 NH2 ARG A 27 21.452 20.223 -22.178 1.00 0.00 N ATOM 0 H ARG A 27 27.963 20.293 -15.963 1.00 0.00 H new ATOM 0 HA ARG A 27 24.973 20.238 -15.777 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.404 21.866 -17.436 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.437 20.744 -18.299 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.519 19.294 -18.763 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.470 20.354 -17.842 1.00 0.00 H new ATOM 0 HD2 ARG A 27 23.888 22.194 -19.479 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.943 21.139 -20.398 1.00 0.00 H new ATOM 0 HE ARG A 27 22.292 19.965 -19.912 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.046 22.092 -22.318 1.00 0.00 H new ATOM 0 HH12 ARG A 27 22.846 21.715 -23.560 1.00 0.00 H new ATOM 0 HH21 ARG A 27 20.918 19.616 -21.556 1.00 0.00 H new ATOM 0 HH22 ARG A 27 21.144 20.366 -23.140 1.00 0.00 H new ATOM 431 N CYS A 28 25.635 17.857 -15.645 1.00 0.00 N ATOM 432 CA CYS A 28 25.655 16.378 -15.682 1.00 0.00 C ATOM 433 C CYS A 28 24.387 15.957 -16.451 1.00 0.00 C ATOM 434 O CYS A 28 23.266 16.150 -15.966 1.00 0.00 O ATOM 435 CB CYS A 28 25.762 15.801 -14.272 1.00 0.00 C ATOM 436 SG CYS A 28 25.979 14.025 -14.373 1.00 0.00 S ATOM 0 H CYS A 28 25.069 18.234 -14.885 1.00 0.00 H new ATOM 0 HA CYS A 28 26.530 15.980 -16.195 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.603 16.252 -13.745 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.864 16.037 -13.701 1.00 0.00 H new ATOM 441 N GLU A 29 24.613 15.456 -17.682 1.00 0.00 N ATOM 442 CA GLU A 29 23.550 15.231 -18.707 1.00 0.00 C ATOM 443 C GLU A 29 22.767 13.942 -18.401 1.00 0.00 C ATOM 444 O GLU A 29 21.521 14.007 -18.317 1.00 0.00 O ATOM 445 CB GLU A 29 24.144 15.159 -20.149 1.00 0.00 C ATOM 446 CG GLU A 29 24.595 16.493 -20.787 1.00 0.00 C ATOM 447 CD GLU A 29 25.196 16.291 -22.171 1.00 0.00 C ATOM 448 OE1 GLU A 29 24.427 16.149 -23.146 1.00 0.00 O ATOM 449 OE2 GLU A 29 26.440 16.273 -22.291 1.00 0.00 O ATOM 450 OXT GLU A 29 23.391 12.870 -18.245 1.00 0.00 O ATOM 0 H GLU A 29 25.544 15.191 -18.005 1.00 0.00 H new ATOM 0 HA GLU A 29 22.872 16.083 -18.662 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.001 14.485 -20.130 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.397 14.706 -20.801 1.00 0.00 H new ATOM 0 HG2 GLU A 29 23.742 17.167 -20.858 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.329 16.974 -20.140 1.00 0.00 H new TER 457 GLU A 29