USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 hydrogens (0 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 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -179:sc= 0.706 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 13.058 -4.232 -6.860 1.00 0.00 N ATOM 2 CA SER A 1 13.096 -2.778 -6.987 1.00 0.00 C ATOM 3 C SER A 1 11.866 -2.147 -6.368 1.00 0.00 C ATOM 4 O SER A 1 10.746 -2.321 -6.870 1.00 0.00 O ATOM 5 CB SER A 1 13.270 -2.358 -8.467 1.00 0.00 C ATOM 6 OG SER A 1 14.141 -1.233 -8.628 1.00 0.00 O ATOM 0 H1 SER A 1 13.911 -4.641 -7.292 1.00 0.00 H new ATOM 0 H2 SER A 1 13.021 -4.492 -5.854 1.00 0.00 H new ATOM 0 H3 SER A 1 12.215 -4.601 -7.344 1.00 0.00 H new ATOM 0 HA SER A 1 13.963 -2.410 -6.437 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.665 -3.201 -9.035 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.294 -2.119 -8.889 1.00 0.00 H new ATOM 0 HG SER A 1 14.217 -1.012 -9.580 1.00 0.00 H new ATOM 14 N ALA A 2 12.059 -1.430 -5.267 1.00 0.00 N ATOM 15 CA ALA A 2 10.930 -0.759 -4.618 1.00 0.00 C ATOM 16 C ALA A 2 9.984 -1.775 -4.020 1.00 0.00 C ATOM 17 O ALA A 2 8.853 -1.967 -4.478 1.00 0.00 O ATOM 18 CB ALA A 2 10.261 0.137 -5.680 1.00 0.00 C ATOM 0 H ALA A 2 12.962 -1.297 -4.811 1.00 0.00 H new ATOM 0 HA ALA A 2 11.257 -0.137 -3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 2 9.412 0.656 -5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 2 10.982 0.868 -6.046 1.00 0.00 H new ATOM 0 HB3 ALA A 2 9.915 -0.479 -6.510 1.00 0.00 H new ATOM 24 N LYS A 3 10.434 -2.434 -2.969 1.00 0.00 N ATOM 25 CA LYS A 3 9.625 -3.429 -2.271 1.00 0.00 C ATOM 26 C LYS A 3 8.652 -2.768 -1.325 1.00 0.00 C ATOM 27 O LYS A 3 7.485 -3.154 -1.205 1.00 0.00 O ATOM 28 CB LYS A 3 10.560 -4.411 -1.512 1.00 0.00 C ATOM 29 CG LYS A 3 9.827 -5.656 -0.953 1.00 0.00 C ATOM 30 CD LYS A 3 10.546 -6.361 0.201 1.00 0.00 C ATOM 31 CE LYS A 3 10.054 -7.811 0.292 1.00 0.00 C ATOM 32 NZ LYS A 3 11.168 -8.681 0.708 1.00 0.00 N ATOM 0 H LYS A 3 11.364 -2.300 -2.573 1.00 0.00 H new ATOM 0 HA LYS A 3 9.039 -3.988 -3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.353 -4.738 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.039 -3.881 -0.689 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.836 -5.355 -0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.684 -6.370 -1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.624 -6.340 0.041 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.353 -5.839 1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.234 -7.884 1.007 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.665 -8.136 -0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.836 -9.665 0.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.937 -8.619 0.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.519 -8.375 1.638 1.00 0.00 H new ATOM 46 N MET A 4 9.124 -1.749 -0.632 1.00 0.00 N ATOM 47 CA MET A 4 8.306 -1.009 0.327 1.00 0.00 C ATOM 48 C MET A 4 7.614 0.176 -0.305 1.00 0.00 C ATOM 49 O MET A 4 6.638 0.715 0.239 1.00 0.00 O ATOM 50 CB MET A 4 9.194 -0.553 1.521 1.00 0.00 C ATOM 51 CG MET A 4 9.945 -1.681 2.260 1.00 0.00 C ATOM 52 SD MET A 4 10.440 -1.122 3.898 1.00 0.00 S ATOM 53 CE MET A 4 10.828 -2.724 4.618 1.00 0.00 C ATOM 0 H MET A 4 10.082 -1.407 -0.713 1.00 0.00 H new ATOM 0 HA MET A 4 7.522 -1.675 0.686 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.926 0.166 1.153 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.565 -0.028 2.240 1.00 0.00 H new ATOM 0 HG2 MET A 4 9.306 -2.560 2.345 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.823 -1.980 1.688 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.159 -2.590 5.648 1.00 0.00 H new ATOM 0 HE2 MET A 4 9.939 -3.355 4.602 1.00 0.00 H new ATOM 0 HE3 MET A 4 11.621 -3.200 4.041 1.00 0.00 H new ATOM 63 N ARG A 5 8.109 0.624 -1.443 1.00 0.00 N ATOM 64 CA ARG A 5 7.498 1.736 -2.168 1.00 0.00 C ATOM 65 C ARG A 5 6.296 1.268 -2.954 1.00 0.00 C ATOM 66 O ARG A 5 5.224 1.883 -2.931 1.00 0.00 O ATOM 67 CB ARG A 5 8.570 2.391 -3.083 1.00 0.00 C ATOM 68 CG ARG A 5 9.498 3.410 -2.368 1.00 0.00 C ATOM 69 CD ARG A 5 10.927 3.403 -2.927 1.00 0.00 C ATOM 70 NE ARG A 5 11.787 2.619 -2.004 1.00 0.00 N ATOM 71 CZ ARG A 5 12.807 3.100 -1.306 1.00 0.00 C ATOM 72 NH1 ARG A 5 13.194 4.341 -1.333 1.00 0.00 N ATOM 73 NH2 ARG A 5 13.452 2.279 -0.555 1.00 0.00 N ATOM 0 H ARG A 5 8.938 0.236 -1.893 1.00 0.00 H new ATOM 0 HA ARG A 5 7.138 2.484 -1.462 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.185 1.604 -3.520 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.066 2.896 -3.907 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.078 4.411 -2.469 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.528 3.183 -1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.942 2.964 -3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.302 4.422 -3.022 1.00 0.00 H new ATOM 0 HE ARG A 5 11.575 1.627 -1.898 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.703 5.016 -1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.989 4.640 -0.768 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.172 1.299 -0.513 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.243 2.608 -0.002 1.00 0.00 H new ATOM 87 N GLU A 6 6.463 0.177 -3.679 1.00 0.00 N ATOM 88 CA GLU A 6 5.364 -0.412 -4.444 1.00 0.00 C ATOM 89 C GLU A 6 4.272 -0.884 -3.509 1.00 0.00 C ATOM 90 O GLU A 6 3.075 -0.840 -3.810 1.00 0.00 O ATOM 91 CB GLU A 6 5.928 -1.569 -5.315 1.00 0.00 C ATOM 92 CG GLU A 6 5.980 -2.997 -4.677 1.00 0.00 C ATOM 93 CD GLU A 6 6.438 -4.165 -5.555 1.00 0.00 C ATOM 94 OE1 GLU A 6 5.986 -4.375 -6.673 1.00 0.00 O ATOM 95 OE2 GLU A 6 7.392 -4.946 -4.976 1.00 0.00 O ATOM 0 H GLU A 6 7.348 -0.324 -3.758 1.00 0.00 H new ATOM 0 HA GLU A 6 4.918 0.332 -5.104 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.329 -1.629 -6.223 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.940 -1.299 -5.618 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.641 -2.951 -3.812 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.983 -3.232 -4.304 1.00 0.00 H new ATOM 102 N TRP A 7 4.679 -1.337 -2.337 1.00 0.00 N ATOM 103 CA TRP A 7 3.754 -1.773 -1.294 1.00 0.00 C ATOM 104 C TRP A 7 3.084 -0.580 -0.647 1.00 0.00 C ATOM 105 O TRP A 7 1.945 -0.656 -0.171 1.00 0.00 O ATOM 106 CB TRP A 7 4.542 -2.606 -0.243 1.00 0.00 C ATOM 107 CG TRP A 7 3.748 -3.005 1.004 1.00 0.00 C ATOM 108 CD1 TRP A 7 3.143 -4.257 1.235 1.00 0.00 C ATOM 109 CD2 TRP A 7 3.521 -2.260 2.143 1.00 0.00 C ATOM 110 NE1 TRP A 7 2.538 -4.315 2.505 1.00 0.00 N ATOM 111 CE2 TRP A 7 2.787 -3.064 3.049 1.00 0.00 C ATOM 112 CE3 TRP A 7 3.890 -0.933 2.487 1.00 0.00 C ATOM 113 CZ2 TRP A 7 2.402 -2.541 4.303 1.00 0.00 C ATOM 114 CZ3 TRP A 7 3.496 -0.438 3.729 1.00 0.00 C ATOM 115 CH2 TRP A 7 2.761 -1.229 4.625 1.00 0.00 C ATOM 0 H TRP A 7 5.662 -1.415 -2.076 1.00 0.00 H new ATOM 0 HA TRP A 7 2.971 -2.392 -1.731 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.911 -3.512 -0.724 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.415 -2.033 0.070 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.143 -5.071 0.525 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.034 -5.095 2.927 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.462 -0.322 1.804 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.840 -3.144 5.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.761 0.572 4.006 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.468 -0.817 5.579 1.00 0.00 H new ATOM 126 N PHE A 8 3.769 0.549 -0.635 1.00 0.00 N ATOM 127 CA PHE A 8 3.222 1.784 -0.077 1.00 0.00 C ATOM 128 C PHE A 8 1.957 2.184 -0.798 1.00 0.00 C ATOM 129 O PHE A 8 0.964 2.606 -0.197 1.00 0.00 O ATOM 130 CB PHE A 8 4.258 2.943 -0.211 1.00 0.00 C ATOM 131 CG PHE A 8 4.054 4.170 0.694 1.00 0.00 C ATOM 132 CD1 PHE A 8 2.791 4.513 1.182 1.00 0.00 C ATOM 133 CD2 PHE A 8 5.168 4.935 1.069 1.00 0.00 C ATOM 134 CE1 PHE A 8 2.641 5.617 2.019 1.00 0.00 C ATOM 135 CE2 PHE A 8 5.016 6.037 1.902 1.00 0.00 C ATOM 136 CZ PHE A 8 3.752 6.378 2.378 1.00 0.00 C ATOM 0 H PHE A 8 4.714 0.642 -1.008 1.00 0.00 H new ATOM 0 HA PHE A 8 2.999 1.603 0.974 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.249 2.536 -0.012 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.255 3.282 -1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 8 1.929 3.922 0.910 1.00 0.00 H new ATOM 0 HD2 PHE A 8 6.150 4.666 0.708 1.00 0.00 H new ATOM 0 HE1 PHE A 8 1.662 5.883 2.390 1.00 0.00 H new ATOM 0 HE2 PHE A 8 5.876 6.628 2.180 1.00 0.00 H new ATOM 0 HZ PHE A 8 3.633 7.234 3.026 1.00 0.00 H new ATOM 146 N SER A 9 1.983 2.070 -2.114 1.00 0.00 N ATOM 147 CA SER A 9 0.822 2.392 -2.942 1.00 0.00 C ATOM 148 C SER A 9 -0.292 1.401 -2.700 1.00 0.00 C ATOM 149 O SER A 9 -1.474 1.743 -2.592 1.00 0.00 O ATOM 150 CB SER A 9 1.217 2.463 -4.437 1.00 0.00 C ATOM 151 OG SER A 9 0.155 2.932 -5.276 1.00 0.00 O ATOM 0 H SER A 9 2.798 1.755 -2.640 1.00 0.00 H new ATOM 0 HA SER A 9 0.452 3.377 -2.658 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.078 3.122 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.527 1.473 -4.772 1.00 0.00 H new ATOM 0 HG SER A 9 0.461 2.958 -6.207 1.00 0.00 H new ATOM 157 N GLU A 10 0.075 0.135 -2.626 1.00 0.00 N ATOM 158 CA GLU A 10 -0.868 -0.943 -2.334 1.00 0.00 C ATOM 159 C GLU A 10 -1.144 -1.107 -0.859 1.00 0.00 C ATOM 160 O GLU A 10 -1.672 -2.143 -0.417 1.00 0.00 O ATOM 161 CB GLU A 10 -0.280 -2.247 -2.969 1.00 0.00 C ATOM 162 CG GLU A 10 0.006 -2.190 -4.508 1.00 0.00 C ATOM 163 CD GLU A 10 -0.585 -3.278 -5.406 1.00 0.00 C ATOM 164 OE1 GLU A 10 -0.806 -4.418 -5.016 1.00 0.00 O ATOM 165 OE2 GLU A 10 -0.841 -2.861 -6.677 1.00 0.00 O ATOM 0 H GLU A 10 1.035 -0.181 -2.766 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.841 -0.706 -2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.650 -2.491 -2.455 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.974 -3.066 -2.778 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.352 -1.228 -4.875 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.087 -2.201 -4.644 1.00 0.00 H new ATOM 172 N THR A 11 -0.797 -0.121 -0.056 1.00 0.00 N ATOM 173 CA THR A 11 -1.087 -0.132 1.377 1.00 0.00 C ATOM 174 C THR A 11 -2.116 0.928 1.706 1.00 0.00 C ATOM 175 O THR A 11 -2.999 0.755 2.551 1.00 0.00 O ATOM 176 CB THR A 11 0.210 0.086 2.227 1.00 0.00 C ATOM 177 OG1 THR A 11 0.972 -1.112 2.289 1.00 0.00 O ATOM 178 CG2 THR A 11 0.000 0.490 3.703 1.00 0.00 C ATOM 0 H THR A 11 -0.305 0.715 -0.372 1.00 0.00 H new ATOM 0 HA THR A 11 -1.488 -1.113 1.632 1.00 0.00 H new ATOM 0 HB THR A 11 0.699 0.909 1.706 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.771 -0.964 2.837 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.968 0.612 4.188 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.550 1.430 3.748 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.567 -0.287 4.216 1.00 0.00 H new ATOM 186 N PHE A 12 -1.997 2.061 1.035 1.00 0.00 N ATOM 187 CA PHE A 12 -2.942 3.164 1.210 1.00 0.00 C ATOM 188 C PHE A 12 -4.288 2.788 0.631 1.00 0.00 C ATOM 189 O PHE A 12 -5.354 3.092 1.174 1.00 0.00 O ATOM 190 CB PHE A 12 -2.415 4.445 0.497 1.00 0.00 C ATOM 191 CG PHE A 12 -3.100 5.773 0.861 1.00 0.00 C ATOM 192 CD1 PHE A 12 -4.237 6.203 0.174 1.00 0.00 C ATOM 193 CD2 PHE A 12 -2.550 6.582 1.862 1.00 0.00 C ATOM 194 CE1 PHE A 12 -4.831 7.420 0.499 1.00 0.00 C ATOM 195 CE2 PHE A 12 -3.144 7.797 2.186 1.00 0.00 C ATOM 196 CZ PHE A 12 -4.286 8.215 1.506 1.00 0.00 C ATOM 0 H PHE A 12 -1.255 2.247 0.361 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.047 3.364 2.276 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.351 4.541 0.714 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.509 4.298 -0.579 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.656 5.591 -0.611 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.661 6.261 2.385 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.714 7.748 -0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.721 8.416 2.964 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.750 9.157 1.760 1.00 0.00 H new ATOM 206 N GLN A 13 -4.246 2.104 -0.501 1.00 0.00 N ATOM 207 CA GLN A 13 -5.457 1.612 -1.151 1.00 0.00 C ATOM 208 C GLN A 13 -6.009 0.404 -0.432 1.00 0.00 C ATOM 209 O GLN A 13 -7.169 0.013 -0.625 1.00 0.00 O ATOM 210 CB GLN A 13 -5.132 1.284 -2.624 1.00 0.00 C ATOM 211 CG GLN A 13 -4.278 2.342 -3.398 1.00 0.00 C ATOM 212 CD GLN A 13 -4.699 2.752 -4.815 1.00 0.00 C ATOM 213 OE1 GLN A 13 -5.678 3.457 -5.003 1.00 0.00 O ATOM 214 NE2 GLN A 13 -3.996 2.357 -5.846 1.00 0.00 N ATOM 0 H GLN A 13 -3.383 1.874 -0.994 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.227 2.383 -1.113 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.604 0.331 -2.654 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -6.072 1.145 -3.159 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.247 3.246 -2.790 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.258 1.962 -3.456 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.175 1.768 -5.708 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.269 2.639 -6.788 1.00 0.00 H new ATOM 223 N LYS A 14 -5.187 -0.233 0.378 1.00 0.00 N ATOM 224 CA LYS A 14 -5.634 -1.344 1.214 1.00 0.00 C ATOM 225 C LYS A 14 -6.482 -0.842 2.361 1.00 0.00 C ATOM 226 O LYS A 14 -7.323 -1.561 2.914 1.00 0.00 O ATOM 227 CB LYS A 14 -4.403 -2.133 1.739 1.00 0.00 C ATOM 228 CG LYS A 14 -4.679 -3.644 1.942 1.00 0.00 C ATOM 229 CD LYS A 14 -4.553 -4.134 3.387 1.00 0.00 C ATOM 230 CE LYS A 14 -5.122 -3.070 4.335 1.00 0.00 C ATOM 231 NZ LYS A 14 -5.717 -3.729 5.512 1.00 0.00 N ATOM 0 H LYS A 14 -4.199 -0.003 0.480 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.250 -2.014 0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.578 -2.013 1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.081 -1.700 2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.685 -3.866 1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.987 -4.212 1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.090 -5.074 3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.508 -4.330 3.627 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.333 -2.387 4.648 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.875 -2.473 3.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.103 -3.009 6.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.481 -4.364 5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.987 -4.280 6.007 1.00 0.00 H new ATOM 245 N VAL A 15 -6.289 0.410 2.730 1.00 0.00 N ATOM 246 CA VAL A 15 -7.053 1.037 3.807 1.00 0.00 C ATOM 247 C VAL A 15 -8.338 1.637 3.289 1.00 0.00 C ATOM 248 O VAL A 15 -9.365 1.673 3.977 1.00 0.00 O ATOM 249 CB VAL A 15 -6.168 2.139 4.515 1.00 0.00 C ATOM 250 CG1 VAL A 15 -6.867 2.982 5.617 1.00 0.00 C ATOM 251 CG2 VAL A 15 -4.885 1.583 5.179 1.00 0.00 C ATOM 0 H VAL A 15 -5.601 1.025 2.296 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.319 0.271 4.535 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.944 2.776 3.659 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.160 3.703 6.027 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.716 3.512 5.186 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.217 2.323 6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.332 2.400 5.643 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.157 0.851 5.939 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.261 1.106 4.423 1.00 0.00 H new ATOM 261 N LYS A 16 -8.299 2.131 2.066 1.00 0.00 N ATOM 262 CA LYS A 16 -9.477 2.719 1.433 1.00 0.00 C ATOM 263 C LYS A 16 -10.472 1.645 1.052 1.00 0.00 C ATOM 264 O LYS A 16 -11.688 1.859 1.034 1.00 0.00 O ATOM 265 CB LYS A 16 -9.035 3.548 0.195 1.00 0.00 C ATOM 266 CG LYS A 16 -9.449 2.884 -1.147 1.00 0.00 C ATOM 267 CD LYS A 16 -9.561 3.838 -2.337 1.00 0.00 C ATOM 268 CE LYS A 16 -8.289 4.693 -2.428 1.00 0.00 C ATOM 269 NZ LYS A 16 -8.647 6.059 -2.848 1.00 0.00 N ATOM 0 H LYS A 16 -7.462 2.139 1.484 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.974 3.384 2.139 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.474 4.544 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.953 3.675 0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.722 2.109 -1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.409 2.388 -1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.699 3.272 -3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.435 4.479 -2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.784 4.718 -1.462 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.592 4.253 -3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.787 6.640 -2.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.110 6.026 -3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.297 6.477 -2.152 1.00 0.00 H new ATOM 283 N GLU A 17 -9.962 0.473 0.726 1.00 0.00 N ATOM 284 CA GLU A 17 -10.806 -0.668 0.379 1.00 0.00 C ATOM 285 C GLU A 17 -11.554 -1.183 1.586 1.00 0.00 C ATOM 286 O GLU A 17 -12.641 -1.764 1.477 1.00 0.00 O ATOM 287 CB GLU A 17 -9.905 -1.773 -0.241 1.00 0.00 C ATOM 288 CG GLU A 17 -10.184 -2.175 -1.727 1.00 0.00 C ATOM 289 CD GLU A 17 -9.092 -2.923 -2.496 1.00 0.00 C ATOM 290 OE1 GLU A 17 -8.162 -3.497 -1.944 1.00 0.00 O ATOM 291 OE2 GLU A 17 -9.253 -2.890 -3.848 1.00 0.00 O ATOM 0 H GLU A 17 -8.961 0.279 0.692 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.559 -0.360 -0.346 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.869 -1.443 -0.170 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.997 -2.668 0.374 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -11.082 -2.792 -1.741 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.415 -1.264 -2.280 1.00 0.00 H new ATOM 298 N LYS A 18 -10.980 -0.995 2.759 1.00 0.00 N ATOM 299 CA LYS A 18 -11.598 -1.442 4.005 1.00 0.00 C ATOM 300 C LYS A 18 -12.756 -0.550 4.384 1.00 0.00 C ATOM 301 O LYS A 18 -13.814 -1.005 4.831 1.00 0.00 O ATOM 302 CB LYS A 18 -10.528 -1.472 5.131 1.00 0.00 C ATOM 303 CG LYS A 18 -9.656 -2.753 5.118 1.00 0.00 C ATOM 304 CD LYS A 18 -10.350 -4.010 5.650 1.00 0.00 C ATOM 305 CE LYS A 18 -9.592 -4.525 6.880 1.00 0.00 C ATOM 306 NZ LYS A 18 -10.454 -5.451 7.635 1.00 0.00 N ATOM 0 H LYS A 18 -10.079 -0.532 2.881 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.993 -2.448 3.864 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.881 -0.600 5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.026 -1.390 6.097 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.328 -2.942 4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.760 -2.571 5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.384 -3.785 5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.378 -4.779 4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.678 -5.032 6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.295 -3.689 7.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.941 -5.801 8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.314 -4.953 7.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.716 -6.254 7.028 1.00 0.00 H new ATOM 320 N LEU A 19 -12.567 0.746 4.218 1.00 0.00 N ATOM 321 CA LEU A 19 -13.606 1.725 4.522 1.00 0.00 C ATOM 322 C LEU A 19 -14.805 1.539 3.623 1.00 0.00 C ATOM 323 O LEU A 19 -14.705 1.020 2.468 1.00 0.00 O ATOM 324 CB LEU A 19 -13.044 3.171 4.408 1.00 0.00 C ATOM 325 CG LEU A 19 -11.958 3.615 5.424 1.00 0.00 C ATOM 326 CD1 LEU A 19 -11.210 4.846 4.893 1.00 0.00 C ATOM 327 CD2 LEU A 19 -12.535 3.920 6.816 1.00 0.00 C ATOM 328 OXT LEU A 19 -15.918 1.932 4.090 1.00 0.00 O ATOM 0 H LEU A 19 -11.698 1.152 3.872 1.00 0.00 H new ATOM 0 HA LEU A 19 -13.933 1.566 5.550 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.632 3.291 3.406 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.882 3.862 4.493 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.269 2.778 5.535 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -10.450 5.149 5.614 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.733 4.601 3.944 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.915 5.664 4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.730 4.225 7.485 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.267 4.724 6.738 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.018 3.027 7.213 1.00 0.00 H new TER 340 LEU A 19