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 Single : A 1 ALA N :NH3+ -105:sc= 0.0412 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 145:sc= -0.401 (180deg=-1.34!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.00512 X(o=-0.0051,f=0.03) USER MOD Single : A 17 ASN : amide:sc= -1.25 X(o=-1.3,f=-1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.811 7.214 14.291 1.00 0.00 N ATOM 2 CA ALA A 1 0.039 7.651 13.153 1.00 0.00 C ATOM 3 C ALA A 1 -0.674 7.434 11.822 1.00 0.00 C ATOM 4 O ALA A 1 -1.521 6.549 11.698 1.00 0.00 O ATOM 5 CB ALA A 1 1.365 6.904 13.168 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.198 8.049 14.776 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.593 6.627 13.935 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.238 6.660 14.959 1.00 0.00 H new ATOM 0 HA ALA A 1 0.232 8.718 13.265 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.978 7.234 12.329 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.888 7.109 14.102 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.180 5.833 13.084 1.00 0.00 H new ATOM 13 N LYS A 2 -0.326 8.248 10.831 1.00 0.00 N ATOM 14 CA LYS A 2 -0.934 8.145 9.509 1.00 0.00 C ATOM 15 C LYS A 2 -0.024 7.384 8.549 1.00 0.00 C ATOM 16 O LYS A 2 -0.037 7.628 7.342 1.00 0.00 O ATOM 17 CB LYS A 2 -1.235 9.540 8.954 1.00 0.00 C ATOM 18 CG LYS A 2 -2.718 9.805 8.747 1.00 0.00 C ATOM 19 CD LYS A 2 -3.345 8.778 7.817 1.00 0.00 C ATOM 20 CE LYS A 2 -4.216 9.439 6.759 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.467 8.671 6.511 1.00 0.00 N ATOM 0 H LYS A 2 0.373 8.986 10.918 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.868 7.592 9.607 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.832 10.288 9.637 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.716 9.664 8.003 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.230 9.786 9.709 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.856 10.804 8.333 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.560 8.198 7.332 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.945 8.078 8.398 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.468 10.451 7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.654 9.527 5.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.033 9.154 5.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.227 7.713 6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.016 8.608 7.392 1.00 0.00 H new ATOM 35 N LYS A 3 0.765 6.462 9.092 1.00 0.00 N ATOM 36 CA LYS A 3 1.681 5.667 8.282 1.00 0.00 C ATOM 37 C LYS A 3 1.080 4.314 7.934 1.00 0.00 C ATOM 38 O LYS A 3 1.784 3.426 7.451 1.00 0.00 O ATOM 39 CB LYS A 3 3.015 5.482 9.008 1.00 0.00 C ATOM 40 CG LYS A 3 4.227 5.666 8.108 1.00 0.00 C ATOM 41 CD LYS A 3 4.894 4.337 7.791 1.00 0.00 C ATOM 42 CE LYS A 3 6.006 4.022 8.779 1.00 0.00 C ATOM 43 NZ LYS A 3 7.340 4.436 8.265 1.00 0.00 N ATOM 0 H LYS A 3 0.788 6.247 10.089 1.00 0.00 H new ATOM 0 HA LYS A 3 1.857 6.207 7.352 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.073 6.194 9.832 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.046 4.484 9.446 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.922 6.151 7.181 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.945 6.328 8.593 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.150 3.541 7.813 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.301 4.365 6.780 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.807 4.530 9.723 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.014 2.952 8.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.070 4.204 8.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.542 3.933 7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.342 5.461 8.090 1.00 0.00 H new ATOM 57 N VAL A 4 -0.233 4.167 8.123 1.00 0.00 N ATOM 58 CA VAL A 4 -0.899 2.923 7.755 1.00 0.00 C ATOM 59 C VAL A 4 -0.625 2.645 6.283 1.00 0.00 C ATOM 60 O VAL A 4 -0.737 1.516 5.805 1.00 0.00 O ATOM 61 CB VAL A 4 -2.420 2.989 8.000 1.00 0.00 C ATOM 62 CG1 VAL A 4 -3.044 4.123 7.200 1.00 0.00 C ATOM 63 CG2 VAL A 4 -3.077 1.660 7.657 1.00 0.00 C ATOM 0 H VAL A 4 -0.843 4.881 8.521 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.506 2.121 8.380 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.588 3.188 9.058 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.117 4.152 7.387 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.597 5.070 7.502 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.865 3.960 6.137 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.150 1.727 7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.899 1.426 6.607 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.653 0.873 8.281 1.00 0.00 H new ATOM 73 N SER A 5 -0.231 3.711 5.589 1.00 0.00 N ATOM 74 CA SER A 5 0.117 3.671 4.181 1.00 0.00 C ATOM 75 C SER A 5 0.935 2.434 3.851 1.00 0.00 C ATOM 76 O SER A 5 0.850 1.888 2.753 1.00 0.00 O ATOM 77 CB SER A 5 0.918 4.926 3.841 1.00 0.00 C ATOM 78 OG SER A 5 0.979 5.138 2.442 1.00 0.00 O ATOM 0 H SER A 5 -0.145 4.640 6.002 1.00 0.00 H new ATOM 0 HA SER A 5 -0.799 3.632 3.591 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.462 5.792 4.322 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.928 4.834 4.241 1.00 0.00 H new ATOM 0 HG SER A 5 1.497 5.949 2.256 1.00 0.00 H new ATOM 84 N LYS A 6 1.721 2.001 4.819 1.00 0.00 N ATOM 85 CA LYS A 6 2.561 0.823 4.657 1.00 0.00 C ATOM 86 C LYS A 6 1.699 -0.401 4.388 1.00 0.00 C ATOM 87 O LYS A 6 1.953 -1.157 3.451 1.00 0.00 O ATOM 88 CB LYS A 6 3.425 0.604 5.902 1.00 0.00 C ATOM 89 CG LYS A 6 4.917 0.709 5.633 1.00 0.00 C ATOM 90 CD LYS A 6 5.492 -0.615 5.158 1.00 0.00 C ATOM 91 CE LYS A 6 5.333 -0.785 3.656 1.00 0.00 C ATOM 92 NZ LYS A 6 5.829 0.403 2.907 1.00 0.00 N ATOM 0 H LYS A 6 1.797 2.449 5.732 1.00 0.00 H new ATOM 0 HA LYS A 6 3.222 0.981 3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.148 1.337 6.660 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.207 -0.380 6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.099 1.477 4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.430 1.025 6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.548 -0.669 5.422 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.992 -1.435 5.673 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.877 -1.672 3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.282 -0.951 3.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.258 0.094 2.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.035 1.044 2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.541 0.901 3.478 1.00 0.00 H new ATOM 106 N ARG A 7 0.665 -0.580 5.203 1.00 0.00 N ATOM 107 CA ARG A 7 -0.242 -1.703 5.028 1.00 0.00 C ATOM 108 C ARG A 7 -0.941 -1.588 3.682 1.00 0.00 C ATOM 109 O ARG A 7 -1.127 -2.580 2.977 1.00 0.00 O ATOM 110 CB ARG A 7 -1.275 -1.747 6.153 1.00 0.00 C ATOM 111 CG ARG A 7 -0.863 -2.625 7.324 1.00 0.00 C ATOM 112 CD ARG A 7 -1.342 -2.050 8.647 1.00 0.00 C ATOM 113 NE ARG A 7 -0.542 -2.526 9.773 1.00 0.00 N ATOM 114 CZ ARG A 7 -0.690 -3.724 10.333 1.00 0.00 C ATOM 115 NH1 ARG A 7 -1.604 -4.571 9.875 1.00 0.00 N ATOM 116 NH2 ARG A 7 0.080 -4.078 11.353 1.00 0.00 N ATOM 0 H ARG A 7 0.437 0.034 5.985 1.00 0.00 H new ATOM 0 HA ARG A 7 0.335 -2.627 5.060 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.450 -0.733 6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.221 -2.111 5.752 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.273 -3.626 7.191 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.222 -2.725 7.341 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.299 -0.962 8.606 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.386 -2.322 8.804 1.00 0.00 H new ATOM 0 HE ARG A 7 0.172 -1.904 10.152 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.198 -4.305 9.089 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.712 -5.488 10.309 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.785 -3.432 11.708 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.033 -4.996 11.783 1.00 0.00 H new ATOM 130 N LEU A 8 -1.307 -0.361 3.324 1.00 0.00 N ATOM 131 CA LEU A 8 -1.962 -0.107 2.052 1.00 0.00 C ATOM 132 C LEU A 8 -0.989 -0.375 0.917 1.00 0.00 C ATOM 133 O LEU A 8 -1.344 -0.990 -0.088 1.00 0.00 O ATOM 134 CB LEU A 8 -2.472 1.334 1.985 1.00 0.00 C ATOM 135 CG LEU A 8 -3.844 1.566 2.620 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.900 2.931 3.289 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.942 1.435 1.576 1.00 0.00 C ATOM 0 H LEU A 8 -1.160 0.469 3.898 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.819 -0.774 1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.747 1.983 2.476 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.516 1.639 0.940 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.003 0.805 3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.884 3.078 3.735 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.137 2.987 4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.719 3.708 2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.912 1.603 2.045 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.786 2.173 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.916 0.434 1.144 1.00 0.00 H new ATOM 149 N GLU A 9 0.252 0.067 1.091 1.00 0.00 N ATOM 150 CA GLU A 9 1.274 -0.159 0.083 1.00 0.00 C ATOM 151 C GLU A 9 1.537 -1.653 -0.054 1.00 0.00 C ATOM 152 O GLU A 9 1.941 -2.129 -1.115 1.00 0.00 O ATOM 153 CB GLU A 9 2.565 0.575 0.449 1.00 0.00 C ATOM 154 CG GLU A 9 3.306 1.137 -0.754 1.00 0.00 C ATOM 155 CD GLU A 9 4.797 0.869 -0.698 1.00 0.00 C ATOM 156 OE1 GLU A 9 5.187 -0.317 -0.678 1.00 0.00 O ATOM 157 OE2 GLU A 9 5.575 1.846 -0.675 1.00 0.00 O ATOM 0 H GLU A 9 0.570 0.579 1.914 1.00 0.00 H new ATOM 0 HA GLU A 9 0.919 0.232 -0.871 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.329 1.390 1.133 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.223 -0.109 0.984 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.896 0.701 -1.665 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.136 2.212 -0.811 1.00 0.00 H new ATOM 164 N LYS A 10 1.288 -2.393 1.027 1.00 0.00 N ATOM 165 CA LYS A 10 1.481 -3.834 1.022 1.00 0.00 C ATOM 166 C LYS A 10 0.427 -4.505 0.150 1.00 0.00 C ATOM 167 O LYS A 10 0.748 -5.323 -0.712 1.00 0.00 O ATOM 168 CB LYS A 10 1.412 -4.387 2.447 1.00 0.00 C ATOM 169 CG LYS A 10 2.009 -5.777 2.589 1.00 0.00 C ATOM 170 CD LYS A 10 1.833 -6.316 4.000 1.00 0.00 C ATOM 171 CE LYS A 10 2.933 -7.302 4.360 1.00 0.00 C ATOM 172 NZ LYS A 10 2.804 -7.790 5.761 1.00 0.00 N ATOM 0 H LYS A 10 0.953 -2.014 1.913 1.00 0.00 H new ATOM 0 HA LYS A 10 2.467 -4.049 0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.935 -3.706 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.371 -4.413 2.768 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.534 -6.453 1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.070 -5.746 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.837 -5.489 4.710 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.862 -6.805 4.086 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.899 -8.150 3.676 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.905 -6.826 4.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.572 -8.460 5.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.862 -6.984 6.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.888 -8.267 5.879 1.00 0.00 H new ATOM 186 N LEU A 11 -0.835 -4.147 0.375 1.00 0.00 N ATOM 187 CA LEU A 11 -1.934 -4.712 -0.398 1.00 0.00 C ATOM 188 C LEU A 11 -1.914 -4.195 -1.834 1.00 0.00 C ATOM 189 O LEU A 11 -2.437 -4.843 -2.741 1.00 0.00 O ATOM 190 CB LEU A 11 -3.280 -4.393 0.260 1.00 0.00 C ATOM 191 CG LEU A 11 -3.567 -2.907 0.476 1.00 0.00 C ATOM 192 CD1 LEU A 11 -3.954 -2.240 -0.836 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.666 -2.725 1.513 1.00 0.00 C ATOM 0 H LEU A 11 -1.120 -3.471 1.084 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.805 -5.794 -0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.075 -4.814 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.323 -4.898 1.225 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.659 -2.430 0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.154 -1.183 -0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.137 -2.341 -1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.848 -2.717 -1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.859 -1.662 1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.576 -3.216 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.351 -3.167 2.458 1.00 0.00 H new ATOM 205 N PHE A 12 -1.310 -3.026 -2.039 1.00 0.00 N ATOM 206 CA PHE A 12 -1.230 -2.435 -3.370 1.00 0.00 C ATOM 207 C PHE A 12 -0.228 -3.186 -4.239 1.00 0.00 C ATOM 208 O PHE A 12 -0.482 -3.443 -5.416 1.00 0.00 O ATOM 209 CB PHE A 12 -0.839 -0.957 -3.275 1.00 0.00 C ATOM 210 CG PHE A 12 -1.705 -0.054 -4.107 1.00 0.00 C ATOM 211 CD1 PHE A 12 -2.023 -0.389 -5.413 1.00 0.00 C ATOM 212 CD2 PHE A 12 -2.200 1.128 -3.582 1.00 0.00 C ATOM 213 CE1 PHE A 12 -2.819 0.439 -6.181 1.00 0.00 C ATOM 214 CE2 PHE A 12 -2.997 1.961 -4.345 1.00 0.00 C ATOM 215 CZ PHE A 12 -3.307 1.616 -5.646 1.00 0.00 C ATOM 0 H PHE A 12 -0.871 -2.473 -1.303 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.213 -2.512 -3.834 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.894 -0.641 -2.233 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.199 -0.843 -3.589 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.644 -1.308 -5.836 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.961 1.402 -2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.059 0.167 -7.198 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.377 2.880 -3.924 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.930 2.265 -6.244 1.00 0.00 H new ATOM 225 N SER A 13 0.912 -3.540 -3.653 1.00 0.00 N ATOM 226 CA SER A 13 1.948 -4.266 -4.377 1.00 0.00 C ATOM 227 C SER A 13 1.404 -5.582 -4.921 1.00 0.00 C ATOM 228 O SER A 13 1.777 -6.018 -6.010 1.00 0.00 O ATOM 229 CB SER A 13 3.149 -4.531 -3.467 1.00 0.00 C ATOM 230 OG SER A 13 4.345 -4.643 -4.219 1.00 0.00 O ATOM 0 H SER A 13 1.141 -3.336 -2.680 1.00 0.00 H new ATOM 0 HA SER A 13 2.271 -3.651 -5.217 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.246 -3.722 -2.743 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.985 -5.448 -2.901 1.00 0.00 H new ATOM 0 HG SER A 13 5.097 -4.810 -3.614 1.00 0.00 H new ATOM 236 N LYS A 14 0.514 -6.207 -4.157 1.00 0.00 N ATOM 237 CA LYS A 14 -0.088 -7.469 -4.566 1.00 0.00 C ATOM 238 C LYS A 14 -0.985 -7.264 -5.781 1.00 0.00 C ATOM 239 O LYS A 14 -0.984 -8.069 -6.711 1.00 0.00 O ATOM 240 CB LYS A 14 -0.896 -8.072 -3.415 1.00 0.00 C ATOM 241 CG LYS A 14 -0.058 -8.886 -2.444 1.00 0.00 C ATOM 242 CD LYS A 14 0.160 -10.304 -2.947 1.00 0.00 C ATOM 243 CE LYS A 14 -0.796 -11.284 -2.285 1.00 0.00 C ATOM 244 NZ LYS A 14 -0.147 -12.028 -1.169 1.00 0.00 N ATOM 0 H LYS A 14 0.195 -5.860 -3.253 1.00 0.00 H new ATOM 0 HA LYS A 14 0.712 -8.159 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.391 -7.268 -2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.680 -8.708 -3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.906 -8.399 -2.297 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.551 -8.916 -1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.022 -10.333 -4.028 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.188 -10.607 -2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.663 -10.744 -1.905 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.162 -11.992 -3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.833 -12.685 -0.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.665 -12.564 -1.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.180 -11.355 -0.447 1.00 0.00 H new ATOM 258 N ILE A 15 -1.749 -6.176 -5.765 1.00 0.00 N ATOM 259 CA ILE A 15 -2.651 -5.857 -6.863 1.00 0.00 C ATOM 260 C ILE A 15 -1.893 -5.275 -8.054 1.00 0.00 C ATOM 261 O ILE A 15 -2.414 -5.230 -9.169 1.00 0.00 O ATOM 262 CB ILE A 15 -3.731 -4.855 -6.419 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.363 -5.308 -5.097 1.00 0.00 C ATOM 264 CG2 ILE A 15 -4.787 -4.693 -7.505 1.00 0.00 C ATOM 265 CD1 ILE A 15 -5.413 -6.389 -5.255 1.00 0.00 C ATOM 0 H ILE A 15 -1.760 -5.500 -5.001 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.126 -6.791 -7.164 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.264 -3.883 -6.258 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.577 -5.673 -4.436 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.815 -4.445 -4.608 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.543 -3.981 -7.174 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.317 -4.326 -8.417 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.257 -5.656 -7.702 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.812 -6.655 -4.276 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.221 -6.022 -5.888 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.963 -7.269 -5.714 1.00 0.00 H new ATOM 277 N GLN A 16 -0.660 -4.827 -7.815 1.00 0.00 N ATOM 278 CA GLN A 16 0.164 -4.247 -8.871 1.00 0.00 C ATOM 279 C GLN A 16 -0.375 -2.883 -9.291 1.00 0.00 C ATOM 280 O GLN A 16 -1.239 -2.787 -10.162 1.00 0.00 O ATOM 281 CB GLN A 16 0.222 -5.182 -10.082 1.00 0.00 C ATOM 282 CG GLN A 16 1.554 -5.148 -10.814 1.00 0.00 C ATOM 283 CD GLN A 16 1.494 -5.839 -12.163 1.00 0.00 C ATOM 284 OE1 GLN A 16 0.525 -5.691 -12.907 1.00 0.00 O ATOM 285 NE2 GLN A 16 2.533 -6.601 -12.484 1.00 0.00 N ATOM 0 H GLN A 16 -0.212 -4.855 -6.899 1.00 0.00 H new ATOM 0 HA GLN A 16 1.172 -4.116 -8.478 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.024 -6.202 -9.753 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -0.572 -4.912 -10.778 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.862 -4.112 -10.954 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.316 -5.626 -10.198 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.316 -6.695 -11.837 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.549 -7.092 -13.378 1.00 0.00 H new ATOM 294 N ASN A 17 0.142 -1.831 -8.664 1.00 0.00 N ATOM 295 CA ASN A 17 -0.286 -0.470 -8.970 1.00 0.00 C ATOM 296 C ASN A 17 -0.086 -0.152 -10.448 1.00 0.00 C ATOM 297 O ASN A 17 0.988 0.287 -10.859 1.00 0.00 O ATOM 298 CB ASN A 17 0.487 0.534 -8.112 1.00 0.00 C ATOM 299 CG ASN A 17 1.984 0.301 -8.157 1.00 0.00 C ATOM 300 OD1 ASN A 17 2.680 0.829 -9.024 1.00 0.00 O ATOM 301 ND2 ASN A 17 2.488 -0.494 -7.220 1.00 0.00 N ATOM 0 H ASN A 17 0.858 -1.895 -7.941 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.349 -0.392 -8.743 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.269 1.545 -8.456 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.143 0.467 -7.080 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.489 -0.688 -7.200 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.874 -0.911 -6.520 1.00 0.00 H new ATOM 308 N ASP A 18 -1.128 -0.376 -11.243 1.00 0.00 N ATOM 309 CA ASP A 18 -1.068 -0.111 -12.676 1.00 0.00 C ATOM 310 C ASP A 18 -1.623 1.273 -13.003 1.00 0.00 C ATOM 311 O ASP A 18 -2.136 1.502 -14.098 1.00 0.00 O ATOM 312 CB ASP A 18 -1.847 -1.180 -13.445 1.00 0.00 C ATOM 313 CG ASP A 18 -1.024 -2.428 -13.695 1.00 0.00 C ATOM 314 OD1 ASP A 18 -0.170 -2.404 -14.606 1.00 0.00 O ATOM 315 OD2 ASP A 18 -1.232 -3.430 -12.979 1.00 0.00 O ATOM 0 H ASP A 18 -2.024 -0.740 -10.919 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.022 -0.141 -12.980 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.743 -1.446 -12.885 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.177 -0.769 -14.399 1.00 0.00 H new ATOM 320 N LYS A 19 -1.519 2.193 -12.048 1.00 0.00 N ATOM 321 CA LYS A 19 -2.012 3.552 -12.239 1.00 0.00 C ATOM 322 C LYS A 19 -0.891 4.476 -12.707 1.00 0.00 C ATOM 323 O LYS A 19 0.199 4.022 -13.054 1.00 0.00 O ATOM 324 CB LYS A 19 -2.623 4.083 -10.940 1.00 0.00 C ATOM 325 CG LYS A 19 -4.121 4.329 -11.029 1.00 0.00 C ATOM 326 CD LYS A 19 -4.907 3.295 -10.238 1.00 0.00 C ATOM 327 CE LYS A 19 -6.384 3.324 -10.596 1.00 0.00 C ATOM 328 NZ LYS A 19 -7.239 2.872 -9.463 1.00 0.00 N ATOM 0 H LYS A 19 -1.098 2.022 -11.135 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.783 3.529 -13.009 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.427 3.371 -10.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.126 5.014 -10.668 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.349 5.326 -10.653 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.433 4.303 -12.073 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.504 2.302 -10.434 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.786 3.483 -9.171 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.668 4.336 -10.884 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.560 2.685 -11.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.239 2.906 -9.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.986 1.897 -9.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.090 3.497 -8.645 1.00 0.00 H new HETATM 342 N NH2 A 20 -1.164 5.776 -12.716 1.00 0.00 N TER 345 NH2 A 20