USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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+ -103:sc= 0.122 (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 12 LYS NZ :NH3+ -157:sc= -0.0501 (180deg=-0.653) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 15.300 -8.546 -2.040 1.00 0.00 N ATOM 2 CA SER A 1 16.476 -7.822 -2.490 1.00 0.00 C ATOM 3 C SER A 1 17.133 -8.564 -3.656 1.00 0.00 C ATOM 4 O SER A 1 16.807 -9.720 -3.924 1.00 0.00 O ATOM 5 CB SER A 1 17.478 -7.634 -1.349 1.00 0.00 C ATOM 6 OG SER A 1 17.081 -6.598 -0.455 1.00 0.00 O ATOM 0 H1 SER A 1 14.444 -8.073 -2.395 1.00 0.00 H new ATOM 0 H2 SER A 1 15.333 -9.521 -2.402 1.00 0.00 H new ATOM 0 H3 SER A 1 15.280 -8.563 -1.000 1.00 0.00 H new ATOM 0 HA SER A 1 16.161 -6.834 -2.827 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.580 -8.569 -0.798 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.459 -7.400 -1.763 1.00 0.00 H new ATOM 0 HG SER A 1 17.746 -6.510 0.260 1.00 0.00 H new ATOM 12 N LEU A 2 18.047 -7.869 -4.319 1.00 0.00 N ATOM 13 CA LEU A 2 18.753 -8.448 -5.449 1.00 0.00 C ATOM 14 C LEU A 2 17.756 -8.735 -6.574 1.00 0.00 C ATOM 15 O LEU A 2 16.912 -9.622 -6.448 1.00 0.00 O ATOM 16 CB LEU A 2 19.554 -9.675 -5.010 1.00 0.00 C ATOM 17 CG LEU A 2 20.984 -9.407 -4.536 1.00 0.00 C ATOM 18 CD1 LEU A 2 21.154 -9.790 -3.064 1.00 0.00 C ATOM 19 CD2 LEU A 2 22.001 -10.114 -5.434 1.00 0.00 C ATOM 0 H LEU A 2 18.314 -6.911 -4.095 1.00 0.00 H new ATOM 0 HA LEU A 2 19.485 -7.743 -5.842 1.00 0.00 H new ATOM 0 HB2 LEU A 2 19.012 -10.169 -4.204 1.00 0.00 H new ATOM 0 HB3 LEU A 2 19.594 -10.376 -5.844 1.00 0.00 H new ATOM 0 HG LEU A 2 21.175 -8.337 -4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 2 22.179 -9.590 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 2 20.468 -9.203 -2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 2 20.937 -10.850 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 2 23.009 -9.907 -5.075 1.00 0.00 H new ATOM 0 HD22 LEU A 2 21.821 -11.189 -5.411 1.00 0.00 H new ATOM 0 HD23 LEU A 2 21.898 -9.751 -6.456 1.00 0.00 H new ATOM 31 N LYS A 3 17.886 -7.969 -7.646 1.00 0.00 N ATOM 32 CA LYS A 3 17.007 -8.130 -8.793 1.00 0.00 C ATOM 33 C LYS A 3 15.566 -8.291 -8.305 1.00 0.00 C ATOM 34 O LYS A 3 15.094 -9.411 -8.110 1.00 0.00 O ATOM 35 CB LYS A 3 17.489 -9.280 -9.679 1.00 0.00 C ATOM 36 CG LYS A 3 18.319 -8.756 -10.854 1.00 0.00 C ATOM 37 CD LYS A 3 17.614 -9.020 -12.185 1.00 0.00 C ATOM 38 CE LYS A 3 18.623 -9.116 -13.330 1.00 0.00 C ATOM 39 NZ LYS A 3 18.735 -10.513 -13.806 1.00 0.00 N ATOM 0 H LYS A 3 18.587 -7.235 -7.746 1.00 0.00 H new ATOM 0 HA LYS A 3 17.034 -7.241 -9.423 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.087 -9.974 -9.088 1.00 0.00 H new ATOM 0 HB3 LYS A 3 16.632 -9.838 -10.055 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.489 -7.686 -10.735 1.00 0.00 H new ATOM 0 HG3 LYS A 3 19.297 -9.236 -10.855 1.00 0.00 H new ATOM 0 HD2 LYS A 3 17.043 -9.946 -12.121 1.00 0.00 H new ATOM 0 HD3 LYS A 3 16.902 -8.220 -12.389 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.313 -8.470 -14.151 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.597 -8.760 -12.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.424 -10.561 -14.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.052 -11.122 -13.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.808 -10.840 -14.145 1.00 0.00 H new ATOM 53 N GLY A 4 14.906 -7.158 -8.122 1.00 0.00 N ATOM 54 CA GLY A 4 13.528 -7.159 -7.662 1.00 0.00 C ATOM 55 C GLY A 4 13.309 -6.096 -6.584 1.00 0.00 C ATOM 56 O GLY A 4 13.047 -6.425 -5.427 1.00 0.00 O ATOM 0 H GLY A 4 15.300 -6.231 -8.284 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.860 -6.972 -8.503 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.274 -8.142 -7.265 1.00 0.00 H new ATOM 60 N PHE A 5 13.425 -4.843 -7.000 1.00 0.00 N ATOM 61 CA PHE A 5 13.244 -3.731 -6.084 1.00 0.00 C ATOM 62 C PHE A 5 11.815 -3.188 -6.158 1.00 0.00 C ATOM 63 O PHE A 5 11.424 -2.593 -7.161 1.00 0.00 O ATOM 64 CB PHE A 5 14.216 -2.632 -6.516 1.00 0.00 C ATOM 65 CG PHE A 5 15.598 -2.733 -5.867 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.287 -3.905 -5.914 1.00 0.00 C ATOM 67 CD2 PHE A 5 16.137 -1.651 -5.241 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.570 -3.998 -5.311 1.00 0.00 C ATOM 69 CE2 PHE A 5 17.420 -1.746 -4.639 1.00 0.00 C ATOM 70 CZ PHE A 5 18.109 -2.917 -4.686 1.00 0.00 C ATOM 0 H PHE A 5 13.642 -4.574 -7.960 1.00 0.00 H new ATOM 0 HA PHE A 5 13.429 -4.058 -5.061 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.331 -2.668 -7.599 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.782 -1.662 -6.274 1.00 0.00 H new ATOM 0 HD1 PHE A 5 15.859 -4.764 -6.409 1.00 0.00 H new ATOM 0 HD2 PHE A 5 15.589 -0.721 -5.202 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.118 -4.928 -5.349 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.848 -0.887 -4.144 1.00 0.00 H new ATOM 0 HZ PHE A 5 19.084 -2.989 -4.227 1.00 0.00 H new ATOM 80 N ARG A 6 11.075 -3.411 -5.082 1.00 0.00 N ATOM 81 CA ARG A 6 9.698 -2.953 -5.011 1.00 0.00 C ATOM 82 C ARG A 6 9.332 -2.590 -3.570 1.00 0.00 C ATOM 83 O ARG A 6 8.436 -3.194 -2.984 1.00 0.00 O ATOM 84 CB ARG A 6 8.733 -4.024 -5.520 1.00 0.00 C ATOM 85 CG ARG A 6 8.450 -3.843 -7.013 1.00 0.00 C ATOM 86 CD ARG A 6 8.179 -5.189 -7.688 1.00 0.00 C ATOM 87 NE ARG A 6 6.803 -5.215 -8.231 1.00 0.00 N ATOM 88 CZ ARG A 6 6.380 -6.076 -9.181 1.00 0.00 C ATOM 89 NH1 ARG A 6 7.225 -6.990 -9.703 1.00 0.00 N ATOM 90 NH2 ARG A 6 5.127 -6.010 -9.593 1.00 0.00 N ATOM 0 H ARG A 6 11.404 -3.903 -4.251 1.00 0.00 H new ATOM 0 HA ARG A 6 9.610 -2.071 -5.645 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.156 -5.013 -5.344 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.799 -3.973 -4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.591 -3.186 -7.147 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.300 -3.357 -7.491 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.898 -5.354 -8.490 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.311 -5.998 -6.970 1.00 0.00 H new ATOM 0 HE ARG A 6 6.132 -4.540 -7.865 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.192 -7.034 -9.380 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.897 -7.637 -10.420 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.495 -5.316 -9.194 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.791 -6.653 -10.310 1.00 0.00 H new ATOM 103 N LEU A 7 10.044 -1.606 -3.042 1.00 0.00 N ATOM 104 CA LEU A 7 9.806 -1.156 -1.681 1.00 0.00 C ATOM 105 C LEU A 7 8.891 0.070 -1.707 1.00 0.00 C ATOM 106 O LEU A 7 7.786 0.035 -1.167 1.00 0.00 O ATOM 107 CB LEU A 7 11.132 -0.918 -0.956 1.00 0.00 C ATOM 108 CG LEU A 7 11.414 -1.828 0.240 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.490 -3.294 -0.192 1.00 0.00 C ATOM 110 CD2 LEU A 7 12.677 -1.385 0.982 1.00 0.00 C ATOM 0 H LEU A 7 10.786 -1.107 -3.532 1.00 0.00 H new ATOM 0 HA LEU A 7 9.290 -1.928 -1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.943 -1.035 -1.675 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.156 0.117 -0.614 1.00 0.00 H new ATOM 0 HG LEU A 7 10.582 -1.740 0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.691 -3.920 0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.542 -3.591 -0.641 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.291 -3.417 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.854 -2.049 1.828 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.530 -1.425 0.304 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.548 -0.365 1.343 1.00 0.00 H new ATOM 122 N VAL A 8 9.384 1.124 -2.341 1.00 0.00 N ATOM 123 CA VAL A 8 8.623 2.358 -2.444 1.00 0.00 C ATOM 124 C VAL A 8 7.260 2.061 -3.072 1.00 0.00 C ATOM 125 O VAL A 8 6.291 2.779 -2.828 1.00 0.00 O ATOM 126 CB VAL A 8 9.426 3.403 -3.223 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.606 4.678 -3.433 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.750 3.711 -2.522 1.00 0.00 C ATOM 0 H VAL A 8 10.300 1.149 -2.788 1.00 0.00 H new ATOM 0 HA VAL A 8 8.440 2.778 -1.455 1.00 0.00 H new ATOM 0 HB VAL A 8 9.656 2.987 -4.204 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.199 5.404 -3.989 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.702 4.441 -3.995 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.332 5.098 -2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.301 4.456 -3.096 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.551 4.097 -1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.343 2.799 -2.447 1.00 0.00 H new ATOM 138 N LEU A 9 7.229 1.003 -3.869 1.00 0.00 N ATOM 139 CA LEU A 9 6.001 0.603 -4.533 1.00 0.00 C ATOM 140 C LEU A 9 5.108 -0.146 -3.540 1.00 0.00 C ATOM 141 O LEU A 9 3.892 -0.202 -3.714 1.00 0.00 O ATOM 142 CB LEU A 9 6.313 -0.195 -5.801 1.00 0.00 C ATOM 143 CG LEU A 9 6.384 0.610 -7.099 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.032 -0.208 -8.218 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.002 1.132 -7.499 1.00 0.00 C ATOM 0 H LEU A 9 8.035 0.411 -4.070 1.00 0.00 H new ATOM 0 HA LEU A 9 5.445 1.480 -4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.266 -0.705 -5.660 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.553 -0.967 -5.917 1.00 0.00 H new ATOM 0 HG LEU A 9 7.019 1.479 -6.925 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.070 0.388 -9.130 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.044 -0.488 -7.925 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.444 -1.108 -8.398 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.082 1.701 -8.425 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.324 0.291 -7.647 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.614 1.776 -6.710 1.00 0.00 H new ATOM 157 N PHE A 10 5.749 -0.700 -2.521 1.00 0.00 N ATOM 158 CA PHE A 10 5.028 -1.442 -1.500 1.00 0.00 C ATOM 159 C PHE A 10 4.485 -0.503 -0.421 1.00 0.00 C ATOM 160 O PHE A 10 3.546 -0.850 0.294 1.00 0.00 O ATOM 161 CB PHE A 10 6.027 -2.409 -0.862 1.00 0.00 C ATOM 162 CG PHE A 10 5.389 -3.422 0.092 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.581 -4.401 -0.398 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.631 -3.344 1.427 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.990 -5.342 0.487 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.040 -4.284 2.312 1.00 0.00 C ATOM 167 CZ PHE A 10 4.231 -5.263 1.823 1.00 0.00 C ATOM 0 H PHE A 10 6.758 -0.650 -2.381 1.00 0.00 H new ATOM 0 HA PHE A 10 4.183 -1.966 -1.947 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.550 -2.948 -1.652 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.776 -1.834 -0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.389 -4.463 -1.459 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.273 -2.567 1.815 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.349 -6.120 0.099 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.232 -4.222 3.373 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.780 -5.977 2.496 1.00 0.00 H new ATOM 177 N VAL A 11 5.100 0.668 -0.336 1.00 0.00 N ATOM 178 CA VAL A 11 4.690 1.659 0.644 1.00 0.00 C ATOM 179 C VAL A 11 3.434 2.377 0.143 1.00 0.00 C ATOM 180 O VAL A 11 2.600 2.804 0.938 1.00 0.00 O ATOM 181 CB VAL A 11 5.848 2.615 0.938 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.347 3.889 1.621 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.925 1.928 1.780 1.00 0.00 C ATOM 0 H VAL A 11 5.879 0.952 -0.930 1.00 0.00 H new ATOM 0 HA VAL A 11 4.435 1.179 1.589 1.00 0.00 H new ATOM 0 HB VAL A 11 6.298 2.900 -0.013 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.190 4.551 1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.633 4.394 0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.860 3.630 2.561 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.737 2.629 1.975 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.493 1.600 2.726 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.313 1.064 1.240 1.00 0.00 H new ATOM 193 N LYS A 12 3.341 2.487 -1.174 1.00 0.00 N ATOM 194 CA LYS A 12 2.202 3.146 -1.791 1.00 0.00 C ATOM 195 C LYS A 12 1.049 2.150 -1.916 1.00 0.00 C ATOM 196 O LYS A 12 -0.021 2.494 -2.416 1.00 0.00 O ATOM 197 CB LYS A 12 2.609 3.786 -3.121 1.00 0.00 C ATOM 198 CG LYS A 12 1.528 4.748 -3.619 1.00 0.00 C ATOM 199 CD LYS A 12 1.930 6.203 -3.366 1.00 0.00 C ATOM 200 CE LYS A 12 2.807 6.735 -4.501 1.00 0.00 C ATOM 201 NZ LYS A 12 4.239 6.626 -4.145 1.00 0.00 N ATOM 0 H LYS A 12 4.035 2.131 -1.831 1.00 0.00 H new ATOM 0 HA LYS A 12 1.850 3.965 -1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.550 4.322 -2.998 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.780 3.009 -3.866 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.361 4.593 -4.685 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.586 4.534 -3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.036 6.820 -3.273 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.468 6.276 -2.421 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.610 6.174 -5.414 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.555 7.776 -4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.788 7.311 -4.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.361 6.827 -3.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.575 5.663 -4.350 1.00 0.00 H new ATOM 215 N ARG A 13 1.305 0.935 -1.453 1.00 0.00 N ATOM 216 CA ARG A 13 0.301 -0.114 -1.507 1.00 0.00 C ATOM 217 C ARG A 13 -0.488 -0.160 -0.197 1.00 0.00 C ATOM 218 O ARG A 13 -1.719 -0.187 -0.209 1.00 0.00 O ATOM 219 CB ARG A 13 0.943 -1.479 -1.755 1.00 0.00 C ATOM 220 CG ARG A 13 0.606 -1.997 -3.155 1.00 0.00 C ATOM 221 CD ARG A 13 1.533 -1.380 -4.205 1.00 0.00 C ATOM 222 NE ARG A 13 0.949 -1.547 -5.555 1.00 0.00 N ATOM 223 CZ ARG A 13 0.045 -0.704 -6.099 1.00 0.00 C ATOM 224 NH1 ARG A 13 -0.387 0.373 -5.411 1.00 0.00 N ATOM 225 NH2 ARG A 13 -0.409 -0.951 -7.314 1.00 0.00 N ATOM 0 H ARG A 13 2.194 0.654 -1.039 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.372 0.113 -2.334 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.024 -1.402 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.594 -2.190 -1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.698 -3.083 -3.177 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.430 -1.760 -3.395 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.683 -0.321 -3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.513 -1.856 -4.162 1.00 0.00 H new ATOM 0 HE ARG A 13 1.248 -2.349 -6.109 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.031 0.555 -4.473 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.070 1.005 -5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.077 -1.768 -7.826 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.092 -0.325 -7.740 1.00 0.00 H new ATOM 238 N TYR A 14 0.251 -0.169 0.903 1.00 0.00 N ATOM 239 CA TYR A 14 -0.363 -0.212 2.219 1.00 0.00 C ATOM 240 C TYR A 14 -1.209 1.038 2.470 1.00 0.00 C ATOM 241 O TYR A 14 -2.209 0.982 3.184 1.00 0.00 O ATOM 242 CB TYR A 14 0.791 -0.244 3.222 1.00 0.00 C ATOM 243 CG TYR A 14 1.086 1.110 3.872 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.180 1.668 4.749 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.261 1.773 3.580 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.458 2.941 5.361 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.540 3.047 4.191 1.00 0.00 C ATOM 248 CZ TYR A 14 1.625 3.568 5.051 1.00 0.00 C ATOM 249 OH TYR A 14 1.888 4.771 5.629 1.00 0.00 O ATOM 0 H TYR A 14 1.271 -0.147 0.909 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.018 -1.078 2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.560 -0.968 4.003 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.690 -0.596 2.716 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.739 1.149 4.977 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.971 1.336 2.893 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.243 3.388 6.050 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.455 3.576 3.971 1.00 0.00 H new ATOM 0 HH TYR A 14 2.756 5.101 5.317 1.00 0.00 H new ATOM 259 N VAL A 15 -0.777 2.137 1.868 1.00 0.00 N ATOM 260 CA VAL A 15 -1.481 3.398 2.018 1.00 0.00 C ATOM 261 C VAL A 15 -2.816 3.324 1.273 1.00 0.00 C ATOM 262 O VAL A 15 -3.870 3.583 1.851 1.00 0.00 O ATOM 263 CB VAL A 15 -0.595 4.552 1.544 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.703 4.614 2.352 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.303 4.441 0.047 1.00 0.00 C ATOM 0 H VAL A 15 0.052 2.179 1.275 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.705 3.588 3.068 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.139 5.482 1.711 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.315 5.443 1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.469 4.764 3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.252 3.680 2.231 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.328 5.274 -0.263 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.211 3.501 -0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.240 4.469 -0.509 1.00 0.00 H new ATOM 275 N ARG A 16 -2.726 2.969 -0.001 1.00 0.00 N ATOM 276 CA ARG A 16 -3.913 2.858 -0.832 1.00 0.00 C ATOM 277 C ARG A 16 -4.880 1.831 -0.240 1.00 0.00 C ATOM 278 O ARG A 16 -6.077 1.864 -0.523 1.00 0.00 O ATOM 279 CB ARG A 16 -3.550 2.442 -2.259 1.00 0.00 C ATOM 280 CG ARG A 16 -4.137 3.418 -3.280 1.00 0.00 C ATOM 281 CD ARG A 16 -3.191 3.603 -4.469 1.00 0.00 C ATOM 282 NE ARG A 16 -3.934 4.154 -5.625 1.00 0.00 N ATOM 283 CZ ARG A 16 -3.362 4.854 -6.627 1.00 0.00 C ATOM 284 NH1 ARG A 16 -2.032 5.094 -6.624 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.119 5.301 -7.610 1.00 0.00 N ATOM 0 H ARG A 16 -1.850 2.755 -0.477 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.390 3.838 -0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.466 2.406 -2.367 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.923 1.437 -2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.100 3.047 -3.631 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.321 4.381 -2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.377 4.274 -4.196 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.740 2.648 -4.738 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.941 3.995 -5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.453 4.745 -5.860 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.608 5.624 -7.385 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.122 5.116 -7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.701 5.832 -8.374 1.00 0.00 H new ATOM 298 N LYS A 17 -4.326 0.943 0.572 1.00 0.00 N ATOM 299 CA LYS A 17 -5.126 -0.091 1.206 1.00 0.00 C ATOM 300 C LYS A 17 -5.717 0.453 2.508 1.00 0.00 C ATOM 301 O LYS A 17 -6.721 -0.058 3.000 1.00 0.00 O ATOM 302 CB LYS A 17 -4.302 -1.368 1.391 1.00 0.00 C ATOM 303 CG LYS A 17 -5.104 -2.435 2.139 1.00 0.00 C ATOM 304 CD LYS A 17 -4.812 -2.390 3.640 1.00 0.00 C ATOM 305 CE LYS A 17 -5.398 -3.612 4.349 1.00 0.00 C ATOM 306 NZ LYS A 17 -4.910 -3.684 5.744 1.00 0.00 N ATOM 0 H LYS A 17 -3.333 0.918 0.805 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.964 -0.369 0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.998 -1.753 0.418 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.390 -1.140 1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.169 -2.281 1.968 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.858 -3.422 1.747 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.735 -2.352 3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.232 -1.480 4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.487 -3.558 4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.120 -4.519 3.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.317 -4.519 6.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.873 -3.758 5.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.197 -2.826 6.257 1.00 0.00 H new ATOM 320 N MET A 18 -5.067 1.483 3.030 1.00 0.00 N ATOM 321 CA MET A 18 -5.516 2.103 4.266 1.00 0.00 C ATOM 322 C MET A 18 -6.672 3.071 4.006 1.00 0.00 C ATOM 323 O MET A 18 -7.653 3.086 4.747 1.00 0.00 O ATOM 324 CB MET A 18 -4.352 2.858 4.910 1.00 0.00 C ATOM 325 CG MET A 18 -4.704 3.297 6.333 1.00 0.00 C ATOM 326 SD MET A 18 -5.527 4.881 6.297 1.00 0.00 S ATOM 327 CE MET A 18 -6.755 4.621 7.566 1.00 0.00 C ATOM 0 H MET A 18 -4.233 1.904 2.620 1.00 0.00 H new ATOM 0 HA MET A 18 -5.868 1.319 4.937 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.468 2.221 4.930 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.102 3.731 4.307 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.348 2.554 6.803 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.799 3.362 6.937 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.362 5.520 7.675 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.394 3.783 7.287 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.260 4.401 8.512 1.00 0.00 H new ATOM 337 N ARG A 19 -6.517 3.858 2.949 1.00 0.00 N ATOM 338 CA ARG A 19 -7.535 4.826 2.583 1.00 0.00 C ATOM 339 C ARG A 19 -8.928 4.209 2.716 1.00 0.00 C ATOM 340 O ARG A 19 -9.759 4.700 3.479 1.00 0.00 O ATOM 341 CB ARG A 19 -7.338 5.316 1.146 1.00 0.00 C ATOM 342 CG ARG A 19 -7.101 6.827 1.111 1.00 0.00 C ATOM 343 CD ARG A 19 -5.606 7.149 1.161 1.00 0.00 C ATOM 344 NE ARG A 19 -5.352 8.473 0.549 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.377 8.710 -0.779 1.00 0.00 C ATOM 346 NH1 ARG A 19 -5.643 7.712 -1.648 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.135 9.932 -1.215 1.00 0.00 N ATOM 0 H ARG A 19 -5.702 3.844 2.336 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.443 5.674 3.261 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.490 4.801 0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.216 5.068 0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.537 7.246 0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.606 7.298 1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.259 7.144 2.194 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.042 6.381 0.632 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.145 9.255 1.170 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.827 6.770 -1.302 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.660 7.900 -2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.933 10.680 -0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.150 10.129 -2.216 1.00 0.00 H new ATOM 360 N LYS A 20 -9.142 3.140 1.963 1.00 0.00 N ATOM 361 CA LYS A 20 -10.420 2.449 1.987 1.00 0.00 C ATOM 362 C LYS A 20 -10.313 1.156 1.176 1.00 0.00 C ATOM 363 O LYS A 20 -10.683 1.122 0.004 1.00 0.00 O ATOM 364 CB LYS A 20 -11.540 3.380 1.515 1.00 0.00 C ATOM 365 CG LYS A 20 -12.913 2.820 1.896 1.00 0.00 C ATOM 366 CD LYS A 20 -13.884 2.905 0.717 1.00 0.00 C ATOM 367 CE LYS A 20 -14.019 1.551 0.019 1.00 0.00 C ATOM 368 NZ LYS A 20 -15.432 1.284 -0.329 1.00 0.00 N ATOM 0 H LYS A 20 -8.451 2.735 1.332 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.680 2.164 3.007 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.409 4.367 1.959 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -11.482 3.507 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.811 1.783 2.214 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.314 3.376 2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.861 3.236 1.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.533 3.652 0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.408 1.538 -0.883 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.643 0.761 0.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.505 0.361 -0.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.007 1.275 0.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.779 2.028 -0.967 1.00 0.00 H new ATOM 382 N LEU A 21 -9.803 0.124 1.833 1.00 0.00 N ATOM 383 CA LEU A 21 -9.642 -1.167 1.189 1.00 0.00 C ATOM 384 C LEU A 21 -8.780 -1.003 -0.065 1.00 0.00 C ATOM 385 O LEU A 21 -8.562 0.115 -0.530 1.00 0.00 O ATOM 386 CB LEU A 21 -11.006 -1.805 0.917 1.00 0.00 C ATOM 387 CG LEU A 21 -11.271 -3.143 1.610 1.00 0.00 C ATOM 388 CD1 LEU A 21 -12.747 -3.278 1.995 1.00 0.00 C ATOM 389 CD2 LEU A 21 -10.795 -4.312 0.746 1.00 0.00 C ATOM 0 H LEU A 21 -9.496 0.157 2.805 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.118 -1.858 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.781 -1.101 1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.110 -1.949 -0.158 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.693 -3.170 2.534 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -12.909 -4.238 2.486 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -13.021 -2.472 2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -13.364 -3.221 1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.995 -5.251 1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.326 -4.301 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.724 -4.219 0.565 1.00 0.00 H new ATOM 401 N LYS A 22 -8.313 -2.133 -0.575 1.00 0.00 N ATOM 402 CA LYS A 22 -7.479 -2.129 -1.765 1.00 0.00 C ATOM 403 C LYS A 22 -8.033 -3.136 -2.774 1.00 0.00 C ATOM 404 O LYS A 22 -7.478 -4.220 -2.943 1.00 0.00 O ATOM 405 CB LYS A 22 -6.015 -2.370 -1.396 1.00 0.00 C ATOM 406 CG LYS A 22 -5.087 -1.467 -2.209 1.00 0.00 C ATOM 407 CD LYS A 22 -4.518 -2.212 -3.418 1.00 0.00 C ATOM 408 CE LYS A 22 -5.217 -1.776 -4.708 1.00 0.00 C ATOM 409 NZ LYS A 22 -4.331 -0.900 -5.508 1.00 0.00 N ATOM 0 H LYS A 22 -8.496 -3.058 -0.186 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.505 -1.150 -2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.869 -2.183 -0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.759 -3.414 -1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.634 -0.586 -2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.271 -1.115 -1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.448 -2.021 -3.497 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.640 -3.286 -3.279 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.495 -2.653 -5.292 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.140 -1.248 -4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.821 -0.614 -6.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.087 -0.054 -4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.462 -1.416 -5.753 1.00 0.00 H new ATOM 423 N LEU A 23 -9.121 -2.741 -3.421 1.00 0.00 N ATOM 424 CA LEU A 23 -9.756 -3.596 -4.409 1.00 0.00 C ATOM 425 C LEU A 23 -9.777 -5.036 -3.893 1.00 0.00 C ATOM 426 O LEU A 23 -10.820 -5.533 -3.472 1.00 0.00 O ATOM 427 CB LEU A 23 -9.074 -3.440 -5.770 1.00 0.00 C ATOM 428 CG LEU A 23 -8.130 -4.572 -6.181 1.00 0.00 C ATOM 429 CD1 LEU A 23 -8.914 -5.769 -6.724 1.00 0.00 C ATOM 430 CD2 LEU A 23 -7.080 -4.076 -7.176 1.00 0.00 C ATOM 0 H LEU A 23 -9.578 -1.840 -3.280 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.793 -3.297 -4.562 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -9.847 -3.343 -6.532 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.511 -2.507 -5.767 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.597 -4.912 -5.293 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.220 -6.560 -7.009 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.591 -6.140 -5.954 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.491 -5.461 -7.596 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.422 -4.900 -7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -7.576 -3.694 -8.068 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.492 -3.280 -6.718 1.00 0.00 H new TER 442 LEU A 23