USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 Set 1.1: A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 169:sc=-0.00549 (180deg=-0.141) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -18:sc= 0.857 USER MOD Single : A 14 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00133) USER MOD Single : A 16 GLN : amide:sc= -0.268 K(o=-0.27,f=-2.8!) USER MOD Single : A 17 ASN : amide:sc= -0.0714 K(o=-0.071,f=-1.5) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.347 5.263 15.225 1.00 0.00 N ATOM 2 CA ALA A 1 2.057 4.217 14.210 1.00 0.00 C ATOM 3 C ALA A 1 0.607 4.295 13.744 1.00 0.00 C ATOM 4 O ALA A 1 -0.032 3.273 13.496 1.00 0.00 O ATOM 5 CB ALA A 1 2.355 2.837 14.776 1.00 0.00 C ATOM 0 H1 ALA A 1 3.273 5.077 15.661 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.362 6.197 14.767 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.610 5.249 15.958 1.00 0.00 H new ATOM 0 HA ALA A 1 2.701 4.392 13.348 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.138 2.080 14.022 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.406 2.778 15.057 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.734 2.662 15.655 1.00 0.00 H new ATOM 13 N LYS A 2 0.093 5.515 13.627 1.00 0.00 N ATOM 14 CA LYS A 2 -1.283 5.726 13.190 1.00 0.00 C ATOM 15 C LYS A 2 -1.340 6.050 11.699 1.00 0.00 C ATOM 16 O LYS A 2 -2.276 6.700 11.232 1.00 0.00 O ATOM 17 CB LYS A 2 -1.928 6.856 13.995 1.00 0.00 C ATOM 18 CG LYS A 2 -3.361 6.564 14.412 1.00 0.00 C ATOM 19 CD LYS A 2 -3.446 6.167 15.877 1.00 0.00 C ATOM 20 CE LYS A 2 -2.737 4.848 16.139 1.00 0.00 C ATOM 21 NZ LYS A 2 -3.689 3.705 16.185 1.00 0.00 N ATOM 0 H LYS A 2 0.608 6.372 13.828 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.837 4.803 13.363 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.330 7.043 14.887 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.910 7.770 13.401 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.979 7.445 14.236 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.765 5.763 13.793 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.002 6.949 16.493 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.492 6.084 16.172 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.997 4.673 15.358 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.196 4.908 17.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.166 2.825 16.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.380 3.859 16.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.187 3.631 15.275 1.00 0.00 H new ATOM 35 N LYS A 3 -0.336 5.593 10.956 1.00 0.00 N ATOM 36 CA LYS A 3 -0.278 5.836 9.519 1.00 0.00 C ATOM 37 C LYS A 3 0.388 4.682 8.788 1.00 0.00 C ATOM 38 O LYS A 3 0.777 4.821 7.628 1.00 0.00 O ATOM 39 CB LYS A 3 0.464 7.141 9.226 1.00 0.00 C ATOM 40 CG LYS A 3 -0.089 7.899 8.031 1.00 0.00 C ATOM 41 CD LYS A 3 0.503 9.296 7.935 1.00 0.00 C ATOM 42 CE LYS A 3 0.108 9.979 6.636 1.00 0.00 C ATOM 43 NZ LYS A 3 0.914 11.206 6.385 1.00 0.00 N ATOM 0 H LYS A 3 0.447 5.053 11.325 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.302 5.920 9.156 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.416 7.782 10.106 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.517 6.919 9.050 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.128 7.347 7.116 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.174 7.967 8.112 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.164 9.895 8.780 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.589 9.237 8.001 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.238 9.284 5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.950 10.240 6.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.613 11.642 5.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.771 11.881 7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.921 10.954 6.326 1.00 0.00 H new ATOM 57 N VAL A 4 0.469 3.519 9.438 1.00 0.00 N ATOM 58 CA VAL A 4 1.033 2.345 8.786 1.00 0.00 C ATOM 59 C VAL A 4 0.242 2.073 7.514 1.00 0.00 C ATOM 60 O VAL A 4 0.702 1.390 6.598 1.00 0.00 O ATOM 61 CB VAL A 4 0.992 1.103 9.696 1.00 0.00 C ATOM 62 CG1 VAL A 4 1.693 -0.071 9.030 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.619 1.410 11.048 1.00 0.00 C ATOM 0 H VAL A 4 0.156 3.370 10.397 1.00 0.00 H new ATOM 0 HA VAL A 4 2.080 2.546 8.558 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.050 0.829 9.858 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.654 -0.939 9.688 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.195 -0.306 8.089 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.733 0.190 8.835 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.581 0.521 11.677 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.657 1.711 10.908 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.069 2.219 11.529 1.00 0.00 H new ATOM 73 N SER A 5 -0.953 2.659 7.478 1.00 0.00 N ATOM 74 CA SER A 5 -1.859 2.565 6.350 1.00 0.00 C ATOM 75 C SER A 5 -1.113 2.712 5.035 1.00 0.00 C ATOM 76 O SER A 5 -1.489 2.128 4.020 1.00 0.00 O ATOM 77 CB SER A 5 -2.912 3.665 6.478 1.00 0.00 C ATOM 78 OG SER A 5 -4.019 3.424 5.627 1.00 0.00 O ATOM 0 H SER A 5 -1.319 3.220 8.247 1.00 0.00 H new ATOM 0 HA SER A 5 -2.334 1.584 6.354 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.253 3.726 7.512 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.465 4.628 6.232 1.00 0.00 H new ATOM 0 HG SER A 5 -4.676 4.144 5.733 1.00 0.00 H new ATOM 84 N LYS A 6 -0.051 3.495 5.072 1.00 0.00 N ATOM 85 CA LYS A 6 0.771 3.728 3.893 1.00 0.00 C ATOM 86 C LYS A 6 1.353 2.414 3.397 1.00 0.00 C ATOM 87 O LYS A 6 1.285 2.103 2.208 1.00 0.00 O ATOM 88 CB LYS A 6 1.892 4.723 4.206 1.00 0.00 C ATOM 89 CG LYS A 6 2.035 5.824 3.168 1.00 0.00 C ATOM 90 CD LYS A 6 3.082 6.845 3.581 1.00 0.00 C ATOM 91 CE LYS A 6 2.471 7.976 4.393 1.00 0.00 C ATOM 92 NZ LYS A 6 3.007 9.304 3.988 1.00 0.00 N ATOM 0 H LYS A 6 0.266 3.984 5.909 1.00 0.00 H new ATOM 0 HA LYS A 6 0.144 4.154 3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.704 5.175 5.180 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.835 4.182 4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.310 5.387 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.075 6.321 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.859 6.354 4.167 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.563 7.253 2.692 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.388 7.968 4.268 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.671 7.812 5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.565 10.048 4.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.037 9.321 4.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.794 9.473 2.984 1.00 0.00 H new ATOM 106 N ARG A 7 1.905 1.631 4.320 1.00 0.00 N ATOM 107 CA ARG A 7 2.471 0.338 3.967 1.00 0.00 C ATOM 108 C ARG A 7 1.385 -0.546 3.374 1.00 0.00 C ATOM 109 O ARG A 7 1.588 -1.202 2.353 1.00 0.00 O ATOM 110 CB ARG A 7 3.078 -0.338 5.194 1.00 0.00 C ATOM 111 CG ARG A 7 4.306 -1.177 4.881 1.00 0.00 C ATOM 112 CD ARG A 7 5.416 -0.948 5.895 1.00 0.00 C ATOM 113 NE ARG A 7 6.739 -1.159 5.313 1.00 0.00 N ATOM 114 CZ ARG A 7 7.837 -1.388 6.030 1.00 0.00 C ATOM 115 NH1 ARG A 7 7.775 -1.435 7.355 1.00 0.00 N ATOM 116 NH2 ARG A 7 9.000 -1.570 5.420 1.00 0.00 N ATOM 0 H ARG A 7 1.971 1.869 5.310 1.00 0.00 H new ATOM 0 HA ARG A 7 3.261 0.490 3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.346 0.426 5.924 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.324 -0.972 5.659 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.033 -2.232 4.872 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.669 -0.933 3.883 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.348 0.068 6.284 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.280 -1.622 6.741 1.00 0.00 H new ATOM 0 HE ARG A 7 6.827 -1.129 4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.883 -1.295 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.620 -1.611 7.899 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.053 -1.534 4.402 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.842 -1.745 5.969 1.00 0.00 H new ATOM 130 N LEU A 8 0.218 -0.536 4.014 1.00 0.00 N ATOM 131 CA LEU A 8 -0.913 -1.315 3.539 1.00 0.00 C ATOM 132 C LEU A 8 -1.340 -0.805 2.173 1.00 0.00 C ATOM 133 O LEU A 8 -1.576 -1.585 1.251 1.00 0.00 O ATOM 134 CB LEU A 8 -2.081 -1.226 4.522 1.00 0.00 C ATOM 135 CG LEU A 8 -2.009 -2.193 5.704 1.00 0.00 C ATOM 136 CD1 LEU A 8 -0.904 -1.782 6.664 1.00 0.00 C ATOM 137 CD2 LEU A 8 -3.348 -2.254 6.424 1.00 0.00 C ATOM 0 H LEU A 8 0.035 0.003 4.860 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.613 -2.360 3.460 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.134 -0.208 4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.008 -1.409 3.978 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.778 -3.187 5.322 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.868 -2.482 7.499 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.053 -1.790 6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.103 -0.779 7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.279 -2.947 7.263 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.608 -1.262 6.793 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.118 -2.597 5.732 1.00 0.00 H new ATOM 149 N GLU A 9 -1.414 0.518 2.043 1.00 0.00 N ATOM 150 CA GLU A 9 -1.786 1.129 0.778 1.00 0.00 C ATOM 151 C GLU A 9 -0.735 0.811 -0.279 1.00 0.00 C ATOM 152 O GLU A 9 -1.034 0.764 -1.472 1.00 0.00 O ATOM 153 CB GLU A 9 -1.937 2.643 0.936 1.00 0.00 C ATOM 154 CG GLU A 9 -3.091 3.226 0.137 1.00 0.00 C ATOM 155 CD GLU A 9 -3.285 4.708 0.389 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.291 5.460 0.303 1.00 0.00 O ATOM 157 OE2 GLU A 9 -4.430 5.117 0.673 1.00 0.00 O ATOM 0 H GLU A 9 -1.222 1.180 2.795 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.745 0.720 0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.081 2.877 1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.011 3.126 0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.911 3.062 -0.926 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.008 2.695 0.391 1.00 0.00 H new ATOM 164 N LYS A 10 0.498 0.578 0.170 1.00 0.00 N ATOM 165 CA LYS A 10 1.586 0.248 -0.738 1.00 0.00 C ATOM 166 C LYS A 10 1.380 -1.146 -1.317 1.00 0.00 C ATOM 167 O LYS A 10 1.649 -1.390 -2.494 1.00 0.00 O ATOM 168 CB LYS A 10 2.931 0.323 -0.013 1.00 0.00 C ATOM 169 CG LYS A 10 4.127 0.354 -0.951 1.00 0.00 C ATOM 170 CD LYS A 10 4.220 1.679 -1.690 1.00 0.00 C ATOM 171 CE LYS A 10 4.631 2.809 -0.760 1.00 0.00 C ATOM 172 NZ LYS A 10 6.075 3.147 -0.899 1.00 0.00 N ATOM 0 H LYS A 10 0.764 0.612 1.154 1.00 0.00 H new ATOM 0 HA LYS A 10 1.590 0.973 -1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.948 1.215 0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.024 -0.535 0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.042 0.188 -0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.048 -0.461 -1.671 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.942 1.594 -2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.257 1.912 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.029 3.692 -0.974 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.423 2.524 0.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.314 3.922 -0.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.651 2.312 -0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.270 3.444 -1.877 1.00 0.00 H new ATOM 186 N LEU A 11 0.892 -2.057 -0.479 1.00 0.00 N ATOM 187 CA LEU A 11 0.638 -3.427 -0.903 1.00 0.00 C ATOM 188 C LEU A 11 -0.547 -3.485 -1.860 1.00 0.00 C ATOM 189 O LEU A 11 -0.526 -4.221 -2.846 1.00 0.00 O ATOM 190 CB LEU A 11 0.373 -4.319 0.312 1.00 0.00 C ATOM 191 CG LEU A 11 0.872 -5.759 0.178 1.00 0.00 C ATOM 192 CD1 LEU A 11 2.353 -5.844 0.512 1.00 0.00 C ATOM 193 CD2 LEU A 11 0.067 -6.686 1.077 1.00 0.00 C ATOM 0 H LEU A 11 0.665 -1.869 0.498 1.00 0.00 H new ATOM 0 HA LEU A 11 1.523 -3.792 -1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.844 -3.867 1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.700 -4.338 0.502 1.00 0.00 H new ATOM 0 HG LEU A 11 0.735 -6.077 -0.856 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.690 -6.876 0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.917 -5.209 -0.172 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.515 -5.508 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.435 -7.707 0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.173 -6.369 2.115 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.984 -6.647 0.792 1.00 0.00 H new ATOM 205 N PHE A 12 -1.582 -2.702 -1.563 1.00 0.00 N ATOM 206 CA PHE A 12 -2.775 -2.666 -2.400 1.00 0.00 C ATOM 207 C PHE A 12 -2.451 -2.103 -3.779 1.00 0.00 C ATOM 208 O PHE A 12 -2.879 -2.646 -4.798 1.00 0.00 O ATOM 209 CB PHE A 12 -3.866 -1.825 -1.735 1.00 0.00 C ATOM 210 CG PHE A 12 -5.234 -2.050 -2.314 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.640 -1.370 -3.451 1.00 0.00 C ATOM 212 CD2 PHE A 12 -6.114 -2.940 -1.721 1.00 0.00 C ATOM 213 CE1 PHE A 12 -6.898 -1.574 -3.986 1.00 0.00 C ATOM 214 CE2 PHE A 12 -7.374 -3.149 -2.251 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.766 -2.465 -3.385 1.00 0.00 C ATOM 0 H PHE A 12 -1.617 -2.086 -0.751 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.138 -3.687 -2.519 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.890 -2.052 -0.669 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.609 -0.770 -1.830 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.965 -0.672 -3.925 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.813 -3.477 -0.834 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.202 -1.038 -4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.051 -3.846 -1.779 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.749 -2.626 -3.801 1.00 0.00 H new ATOM 225 N SER A 13 -1.689 -1.014 -3.806 1.00 0.00 N ATOM 226 CA SER A 13 -1.305 -0.383 -5.063 1.00 0.00 C ATOM 227 C SER A 13 -0.563 -1.371 -5.955 1.00 0.00 C ATOM 228 O SER A 13 -0.644 -1.299 -7.181 1.00 0.00 O ATOM 229 CB SER A 13 -0.429 0.842 -4.797 1.00 0.00 C ATOM 230 OG SER A 13 0.750 0.485 -4.097 1.00 0.00 O ATOM 0 H SER A 13 -1.326 -0.551 -2.973 1.00 0.00 H new ATOM 0 HA SER A 13 -2.212 -0.064 -5.576 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.165 1.316 -5.742 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.991 1.576 -4.219 1.00 0.00 H new ATOM 0 HG SER A 13 0.629 -0.393 -3.679 1.00 0.00 H new ATOM 236 N LYS A 14 0.157 -2.297 -5.330 1.00 0.00 N ATOM 237 CA LYS A 14 0.908 -3.305 -6.065 1.00 0.00 C ATOM 238 C LYS A 14 -0.037 -4.275 -6.766 1.00 0.00 C ATOM 239 O LYS A 14 0.280 -4.808 -7.829 1.00 0.00 O ATOM 240 CB LYS A 14 1.838 -4.069 -5.120 1.00 0.00 C ATOM 241 CG LYS A 14 3.213 -4.343 -5.710 1.00 0.00 C ATOM 242 CD LYS A 14 4.319 -4.064 -4.704 1.00 0.00 C ATOM 243 CE LYS A 14 4.944 -2.697 -4.929 1.00 0.00 C ATOM 244 NZ LYS A 14 5.502 -2.127 -3.671 1.00 0.00 N ATOM 0 H LYS A 14 0.235 -2.369 -4.316 1.00 0.00 H new ATOM 0 HA LYS A 14 1.510 -2.800 -6.821 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.954 -3.499 -4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.371 -5.017 -4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.270 -5.382 -6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.360 -3.723 -6.595 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.915 -4.119 -3.693 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.087 -4.834 -4.783 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.736 -2.778 -5.673 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.194 -2.017 -5.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.904 -1.187 -3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.745 -2.041 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.247 -2.754 -3.307 1.00 0.00 H new ATOM 258 N ILE A 15 -1.203 -4.495 -6.165 1.00 0.00 N ATOM 259 CA ILE A 15 -2.197 -5.396 -6.733 1.00 0.00 C ATOM 260 C ILE A 15 -2.881 -4.764 -7.941 1.00 0.00 C ATOM 261 O ILE A 15 -3.289 -5.459 -8.871 1.00 0.00 O ATOM 262 CB ILE A 15 -3.268 -5.782 -5.695 1.00 0.00 C ATOM 263 CG1 ILE A 15 -2.606 -6.253 -4.398 1.00 0.00 C ATOM 264 CG2 ILE A 15 -4.181 -6.864 -6.251 1.00 0.00 C ATOM 265 CD1 ILE A 15 -3.590 -6.507 -3.276 1.00 0.00 C ATOM 0 H ILE A 15 -1.481 -4.061 -5.285 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.667 -6.296 -7.045 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.872 -4.902 -5.475 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.048 -7.168 -4.596 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.884 -5.503 -4.075 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.932 -7.125 -5.505 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.675 -6.496 -7.150 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.591 -7.747 -6.497 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.052 -6.838 -2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.131 -5.588 -3.051 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.297 -7.279 -3.580 1.00 0.00 H new ATOM 277 N GLN A 16 -3.001 -3.440 -7.920 1.00 0.00 N ATOM 278 CA GLN A 16 -3.634 -2.712 -9.014 1.00 0.00 C ATOM 279 C GLN A 16 -2.585 -2.070 -9.916 1.00 0.00 C ATOM 280 O GLN A 16 -2.820 -1.013 -10.504 1.00 0.00 O ATOM 281 CB GLN A 16 -4.577 -1.641 -8.464 1.00 0.00 C ATOM 282 CG GLN A 16 -5.620 -2.184 -7.502 1.00 0.00 C ATOM 283 CD GLN A 16 -6.970 -2.389 -8.161 1.00 0.00 C ATOM 284 OE1 GLN A 16 -7.204 -1.930 -9.280 1.00 0.00 O ATOM 285 NE2 GLN A 16 -7.868 -3.080 -7.470 1.00 0.00 N ATOM 0 H GLN A 16 -2.668 -2.850 -7.158 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.211 -3.423 -9.606 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.989 -0.877 -7.955 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.083 -1.152 -9.297 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.272 -3.132 -7.092 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.730 -1.496 -6.664 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.632 -3.442 -6.546 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.794 -3.249 -7.863 1.00 0.00 H new ATOM 294 N ASN A 17 -1.427 -2.714 -10.021 1.00 0.00 N ATOM 295 CA ASN A 17 -0.341 -2.205 -10.852 1.00 0.00 C ATOM 296 C ASN A 17 -0.464 -2.718 -12.283 1.00 0.00 C ATOM 297 O ASN A 17 -1.135 -3.718 -12.539 1.00 0.00 O ATOM 298 CB ASN A 17 1.011 -2.613 -10.265 1.00 0.00 C ATOM 299 CG ASN A 17 2.122 -1.657 -10.652 1.00 0.00 C ATOM 300 OD1 ASN A 17 2.626 -1.694 -11.775 1.00 0.00 O ATOM 301 ND2 ASN A 17 2.510 -0.793 -9.721 1.00 0.00 N ATOM 0 H ASN A 17 -1.216 -3.589 -9.541 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.409 -1.117 -10.869 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.934 -2.656 -9.179 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.264 -3.617 -10.606 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.254 -0.125 -9.924 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.064 -0.798 -8.803 1.00 0.00 H new ATOM 308 N ASP A 18 0.190 -2.028 -13.211 1.00 0.00 N ATOM 309 CA ASP A 18 0.155 -2.413 -14.617 1.00 0.00 C ATOM 310 C ASP A 18 1.360 -3.278 -14.977 1.00 0.00 C ATOM 311 O ASP A 18 1.962 -3.111 -16.038 1.00 0.00 O ATOM 312 CB ASP A 18 0.122 -1.168 -15.506 1.00 0.00 C ATOM 313 CG ASP A 18 1.254 -0.207 -15.199 1.00 0.00 C ATOM 314 OD1 ASP A 18 1.291 0.325 -14.070 1.00 0.00 O ATOM 315 OD2 ASP A 18 2.104 0.012 -16.087 1.00 0.00 O ATOM 0 H ASP A 18 0.751 -1.199 -13.015 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.750 -2.997 -14.785 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.179 -1.470 -16.552 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.831 -0.656 -15.374 1.00 0.00 H new ATOM 320 N LYS A 19 1.706 -4.203 -14.088 1.00 0.00 N ATOM 321 CA LYS A 19 2.838 -5.094 -14.313 1.00 0.00 C ATOM 322 C LYS A 19 2.379 -6.416 -14.923 1.00 0.00 C ATOM 323 O LYS A 19 2.822 -7.489 -14.513 1.00 0.00 O ATOM 324 CB LYS A 19 3.581 -5.350 -13.000 1.00 0.00 C ATOM 325 CG LYS A 19 5.092 -5.225 -13.122 1.00 0.00 C ATOM 326 CD LYS A 19 5.636 -4.119 -12.231 1.00 0.00 C ATOM 327 CE LYS A 19 5.888 -2.843 -13.019 1.00 0.00 C ATOM 328 NZ LYS A 19 6.892 -1.967 -12.353 1.00 0.00 N ATOM 0 H LYS A 19 1.219 -4.355 -13.205 1.00 0.00 H new ATOM 0 HA LYS A 19 3.516 -4.610 -15.016 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.226 -4.646 -12.248 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.335 -6.350 -12.642 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.559 -6.172 -12.853 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.358 -5.022 -14.159 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.929 -3.917 -11.426 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.564 -4.449 -11.765 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.236 -3.098 -14.020 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.951 -2.298 -13.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.035 -1.108 -12.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.549 -1.703 -11.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.794 -2.478 -12.264 1.00 0.00 H new HETATM 342 N NH2 A 20 1.490 -6.335 -15.906 1.00 0.00 N TER 345 NH2 A 20