USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 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+ -164:sc= -0.0242 (180deg=-0.434) USER MOD Single : A 2 LYS NZ :NH3+ 153:sc= -0.0176 (180deg=-0.346) USER MOD Single : A 3 LYS NZ :NH3+ 168:sc= -0.0904 (180deg=-0.24) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0901) 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 X(o=0,f=-0.02) USER MOD Single : A 17 ASN : amide:sc= 0.329 X(o=0.33,f=-0.003) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.941 4.129 13.405 1.00 0.00 N ATOM 2 CA ALA A 1 0.675 3.617 13.990 1.00 0.00 C ATOM 3 C ALA A 1 -0.527 4.386 13.451 1.00 0.00 C ATOM 4 O ALA A 1 -1.601 3.819 13.252 1.00 0.00 O ATOM 5 CB ALA A 1 0.721 3.706 15.508 1.00 0.00 C ATOM 0 H1 ALA A 1 2.702 3.438 13.565 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.816 4.277 12.383 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.193 5.031 13.857 1.00 0.00 H new ATOM 0 HA ALA A 1 0.566 2.572 13.701 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.213 3.328 15.923 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.553 3.109 15.882 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.856 4.745 15.808 1.00 0.00 H new ATOM 13 N LYS A 2 -0.337 5.680 13.216 1.00 0.00 N ATOM 14 CA LYS A 2 -1.405 6.528 12.699 1.00 0.00 C ATOM 15 C LYS A 2 -1.279 6.724 11.188 1.00 0.00 C ATOM 16 O LYS A 2 -2.129 7.360 10.565 1.00 0.00 O ATOM 17 CB LYS A 2 -1.390 7.887 13.403 1.00 0.00 C ATOM 18 CG LYS A 2 -2.488 8.829 12.935 1.00 0.00 C ATOM 19 CD LYS A 2 -2.854 9.841 14.010 1.00 0.00 C ATOM 20 CE LYS A 2 -4.248 9.589 14.563 1.00 0.00 C ATOM 21 NZ LYS A 2 -4.415 8.187 15.036 1.00 0.00 N ATOM 0 H LYS A 2 0.546 6.164 13.375 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.353 6.028 12.899 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.490 7.731 14.477 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.422 8.361 13.239 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.160 9.353 12.037 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.371 8.252 12.662 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.126 9.792 14.820 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.803 10.848 13.596 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.440 10.275 15.388 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.988 9.802 13.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.139 8.156 15.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.711 7.585 14.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.512 7.839 15.416 1.00 0.00 H new ATOM 35 N LYS A 3 -0.216 6.177 10.603 1.00 0.00 N ATOM 36 CA LYS A 3 0.011 6.297 9.167 1.00 0.00 C ATOM 37 C LYS A 3 0.586 5.015 8.588 1.00 0.00 C ATOM 38 O LYS A 3 1.066 5.004 7.454 1.00 0.00 O ATOM 39 CB LYS A 3 0.944 7.472 8.870 1.00 0.00 C ATOM 40 CG LYS A 3 2.344 7.295 9.436 1.00 0.00 C ATOM 41 CD LYS A 3 2.804 8.531 10.193 1.00 0.00 C ATOM 42 CE LYS A 3 3.598 9.468 9.298 1.00 0.00 C ATOM 43 NZ LYS A 3 2.833 9.852 8.079 1.00 0.00 N ATOM 0 H LYS A 3 0.500 5.648 11.101 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.953 6.480 8.693 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.012 7.607 7.791 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.508 8.384 9.279 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.361 6.433 10.102 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.041 7.085 8.625 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.938 9.057 10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.417 8.231 11.043 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.865 10.365 9.857 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.531 8.986 9.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.315 10.640 7.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.776 9.038 7.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.873 10.147 8.350 1.00 0.00 H new ATOM 57 N VAL A 4 0.491 3.914 9.338 1.00 0.00 N ATOM 58 CA VAL A 4 0.960 2.630 8.832 1.00 0.00 C ATOM 59 C VAL A 4 0.259 2.345 7.511 1.00 0.00 C ATOM 60 O VAL A 4 0.721 1.553 6.690 1.00 0.00 O ATOM 61 CB VAL A 4 0.683 1.482 9.822 1.00 0.00 C ATOM 62 CG1 VAL A 4 1.397 0.213 9.384 1.00 0.00 C ATOM 63 CG2 VAL A 4 1.102 1.879 11.230 1.00 0.00 C ATOM 0 H VAL A 4 0.101 3.888 10.280 1.00 0.00 H new ATOM 0 HA VAL A 4 2.040 2.688 8.695 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.389 1.283 9.828 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.189 -0.586 10.096 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.044 -0.081 8.396 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.471 0.394 9.346 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.899 1.056 11.916 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.168 2.107 11.242 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.540 2.759 11.543 1.00 0.00 H new ATOM 73 N SER A 5 -0.856 3.048 7.321 1.00 0.00 N ATOM 74 CA SER A 5 -1.662 2.964 6.118 1.00 0.00 C ATOM 75 C SER A 5 -0.787 2.927 4.877 1.00 0.00 C ATOM 76 O SER A 5 -1.132 2.307 3.873 1.00 0.00 O ATOM 77 CB SER A 5 -2.586 4.179 6.067 1.00 0.00 C ATOM 78 OG SER A 5 -3.643 3.988 5.143 1.00 0.00 O ATOM 0 H SER A 5 -1.225 3.700 8.013 1.00 0.00 H new ATOM 0 HA SER A 5 -2.246 2.044 6.141 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.998 4.367 7.059 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.012 5.063 5.788 1.00 0.00 H new ATOM 0 HG SER A 5 -4.218 4.782 5.134 1.00 0.00 H new ATOM 84 N LYS A 6 0.348 3.595 4.966 1.00 0.00 N ATOM 85 CA LYS A 6 1.297 3.648 3.864 1.00 0.00 C ATOM 86 C LYS A 6 1.766 2.246 3.507 1.00 0.00 C ATOM 87 O LYS A 6 1.766 1.861 2.337 1.00 0.00 O ATOM 88 CB LYS A 6 2.495 4.528 4.227 1.00 0.00 C ATOM 89 CG LYS A 6 3.172 5.161 3.023 1.00 0.00 C ATOM 90 CD LYS A 6 4.125 6.270 3.438 1.00 0.00 C ATOM 91 CE LYS A 6 5.361 6.306 2.553 1.00 0.00 C ATOM 92 NZ LYS A 6 6.606 6.496 3.346 1.00 0.00 N ATOM 0 H LYS A 6 0.639 4.113 5.795 1.00 0.00 H new ATOM 0 HA LYS A 6 0.797 4.084 2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.164 5.316 4.903 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.225 3.928 4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.719 4.398 2.469 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.416 5.563 2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.612 7.230 3.386 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.424 6.124 4.476 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.429 5.377 1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.265 7.115 1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.426 6.515 2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.552 7.395 3.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.711 5.711 4.020 1.00 0.00 H new ATOM 106 N ARG A 7 2.146 1.476 4.522 1.00 0.00 N ATOM 107 CA ARG A 7 2.591 0.109 4.300 1.00 0.00 C ATOM 108 C ARG A 7 1.460 -0.703 3.687 1.00 0.00 C ATOM 109 O ARG A 7 1.671 -1.482 2.757 1.00 0.00 O ATOM 110 CB ARG A 7 3.052 -0.531 5.610 1.00 0.00 C ATOM 111 CG ARG A 7 4.561 -0.678 5.716 1.00 0.00 C ATOM 112 CD ARG A 7 4.955 -1.538 6.906 1.00 0.00 C ATOM 113 NE ARG A 7 6.228 -1.119 7.487 1.00 0.00 N ATOM 114 CZ ARG A 7 6.965 -1.884 8.289 1.00 0.00 C ATOM 115 NH1 ARG A 7 6.560 -3.107 8.607 1.00 0.00 N ATOM 116 NH2 ARG A 7 8.110 -1.424 8.775 1.00 0.00 N ATOM 0 H ARG A 7 2.154 1.774 5.497 1.00 0.00 H new ATOM 0 HA ARG A 7 3.438 0.123 3.614 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.694 0.072 6.445 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.592 -1.514 5.706 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.949 -1.123 4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.018 0.307 5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.175 -1.485 7.666 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.025 -2.580 6.593 1.00 0.00 H new ATOM 0 HE ARG A 7 6.573 -0.185 7.265 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.680 -3.465 8.236 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.129 -3.689 9.222 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.425 -0.484 8.534 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.675 -2.010 9.390 1.00 0.00 H new ATOM 130 N LEU A 8 0.253 -0.493 4.201 1.00 0.00 N ATOM 131 CA LEU A 8 -0.918 -1.183 3.687 1.00 0.00 C ATOM 132 C LEU A 8 -1.174 -0.745 2.254 1.00 0.00 C ATOM 133 O LEU A 8 -1.452 -1.566 1.380 1.00 0.00 O ATOM 134 CB LEU A 8 -2.142 -0.891 4.558 1.00 0.00 C ATOM 135 CG LEU A 8 -2.474 -1.971 5.589 1.00 0.00 C ATOM 136 CD1 LEU A 8 -1.427 -1.996 6.692 1.00 0.00 C ATOM 137 CD2 LEU A 8 -3.860 -1.742 6.172 1.00 0.00 C ATOM 0 H LEU A 8 0.063 0.148 4.971 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.735 -2.257 3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.981 0.052 5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.006 -0.752 3.909 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.467 -2.939 5.088 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.680 -2.770 7.416 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.449 -2.208 6.260 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.401 -1.027 7.191 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.080 -2.519 6.904 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.894 -0.767 6.658 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.601 -1.776 5.373 1.00 0.00 H new ATOM 149 N GLU A 9 -1.056 0.560 2.016 1.00 0.00 N ATOM 150 CA GLU A 9 -1.253 1.105 0.683 1.00 0.00 C ATOM 151 C GLU A 9 -0.208 0.543 -0.273 1.00 0.00 C ATOM 152 O GLU A 9 -0.446 0.436 -1.476 1.00 0.00 O ATOM 153 CB GLU A 9 -1.173 2.633 0.711 1.00 0.00 C ATOM 154 CG GLU A 9 -2.428 3.298 1.252 1.00 0.00 C ATOM 155 CD GLU A 9 -2.860 4.491 0.422 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.603 4.488 -0.801 1.00 0.00 O ATOM 157 OE2 GLU A 9 -3.454 5.429 0.994 1.00 0.00 O ATOM 0 H GLU A 9 -0.826 1.253 2.728 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.244 0.816 0.334 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.321 2.933 1.321 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.985 2.997 -0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.237 2.568 1.282 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.251 3.619 2.278 1.00 0.00 H new ATOM 164 N LYS A 10 0.950 0.171 0.273 1.00 0.00 N ATOM 165 CA LYS A 10 2.022 -0.394 -0.534 1.00 0.00 C ATOM 166 C LYS A 10 1.638 -1.787 -1.019 1.00 0.00 C ATOM 167 O LYS A 10 1.920 -2.161 -2.157 1.00 0.00 O ATOM 168 CB LYS A 10 3.321 -0.459 0.272 1.00 0.00 C ATOM 169 CG LYS A 10 4.573 -0.466 -0.591 1.00 0.00 C ATOM 170 CD LYS A 10 4.981 -1.880 -0.969 1.00 0.00 C ATOM 171 CE LYS A 10 6.488 -2.001 -1.128 1.00 0.00 C ATOM 172 NZ LYS A 10 7.019 -1.042 -2.137 1.00 0.00 N ATOM 0 H LYS A 10 1.165 0.252 1.267 1.00 0.00 H new ATOM 0 HA LYS A 10 2.180 0.250 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.362 0.394 0.949 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.311 -1.357 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.396 0.117 -1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.389 0.018 -0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.638 -2.576 -0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.492 -2.164 -1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.970 -1.821 -0.167 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.741 -3.019 -1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.027 -1.235 -2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.494 -1.150 -3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.906 -0.070 -1.785 1.00 0.00 H new ATOM 186 N LEU A 11 0.984 -2.546 -0.145 1.00 0.00 N ATOM 187 CA LEU A 11 0.548 -3.896 -0.480 1.00 0.00 C ATOM 188 C LEU A 11 -0.589 -3.858 -1.495 1.00 0.00 C ATOM 189 O LEU A 11 -0.649 -4.685 -2.405 1.00 0.00 O ATOM 190 CB LEU A 11 0.099 -4.638 0.780 1.00 0.00 C ATOM 191 CG LEU A 11 0.099 -6.164 0.668 1.00 0.00 C ATOM 192 CD1 LEU A 11 1.409 -6.736 1.188 1.00 0.00 C ATOM 193 CD2 LEU A 11 -1.081 -6.755 1.425 1.00 0.00 C ATOM 0 H LEU A 11 0.745 -2.248 0.801 1.00 0.00 H new ATOM 0 HA LEU A 11 1.391 -4.427 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.751 -4.350 1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.907 -4.308 1.038 1.00 0.00 H new ATOM 0 HG LEU A 11 0.000 -6.432 -0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.392 -7.822 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.238 -6.338 0.602 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.538 -6.458 2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.064 -7.841 1.334 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.014 -6.478 2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.011 -6.370 1.007 1.00 0.00 H new ATOM 205 N PHE A 12 -1.488 -2.892 -1.333 1.00 0.00 N ATOM 206 CA PHE A 12 -2.623 -2.746 -2.237 1.00 0.00 C ATOM 207 C PHE A 12 -2.155 -2.418 -3.651 1.00 0.00 C ATOM 208 O PHE A 12 -2.811 -2.773 -4.630 1.00 0.00 O ATOM 209 CB PHE A 12 -3.568 -1.654 -1.731 1.00 0.00 C ATOM 210 CG PHE A 12 -5.018 -2.044 -1.778 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.639 -2.303 -2.989 1.00 0.00 C ATOM 212 CD2 PHE A 12 -5.758 -2.151 -0.612 1.00 0.00 C ATOM 213 CE1 PHE A 12 -6.973 -2.663 -3.036 1.00 0.00 C ATOM 214 CE2 PHE A 12 -7.092 -2.510 -0.653 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.700 -2.766 -1.866 1.00 0.00 C ATOM 0 H PHE A 12 -1.452 -2.200 -0.585 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.159 -3.695 -2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.301 -1.401 -0.705 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.423 -0.754 -2.329 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.075 -2.223 -3.906 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.287 -1.952 0.339 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.446 -2.863 -3.986 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.658 -2.590 0.263 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.742 -3.046 -1.900 1.00 0.00 H new ATOM 225 N SER A 13 -1.015 -1.740 -3.750 1.00 0.00 N ATOM 226 CA SER A 13 -0.459 -1.366 -5.046 1.00 0.00 C ATOM 227 C SER A 13 -0.250 -2.596 -5.923 1.00 0.00 C ATOM 228 O SER A 13 -0.329 -2.518 -7.149 1.00 0.00 O ATOM 229 CB SER A 13 0.867 -0.625 -4.861 1.00 0.00 C ATOM 230 OG SER A 13 0.670 0.778 -4.851 1.00 0.00 O ATOM 0 H SER A 13 -0.459 -1.439 -2.949 1.00 0.00 H new ATOM 0 HA SER A 13 -1.170 -0.705 -5.542 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.334 -0.936 -3.927 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.552 -0.893 -5.665 1.00 0.00 H new ATOM 0 HG SER A 13 1.532 1.228 -4.730 1.00 0.00 H new ATOM 236 N LYS A 14 0.014 -3.733 -5.286 1.00 0.00 N ATOM 237 CA LYS A 14 0.230 -4.980 -6.009 1.00 0.00 C ATOM 238 C LYS A 14 -1.044 -5.418 -6.725 1.00 0.00 C ATOM 239 O LYS A 14 -0.990 -6.013 -7.801 1.00 0.00 O ATOM 240 CB LYS A 14 0.696 -6.077 -5.047 1.00 0.00 C ATOM 241 CG LYS A 14 2.181 -6.386 -5.152 1.00 0.00 C ATOM 242 CD LYS A 14 2.437 -7.596 -6.036 1.00 0.00 C ATOM 243 CE LYS A 14 3.924 -7.876 -6.180 1.00 0.00 C ATOM 244 NZ LYS A 14 4.449 -8.689 -5.049 1.00 0.00 N ATOM 0 H LYS A 14 0.083 -3.816 -4.272 1.00 0.00 H new ATOM 0 HA LYS A 14 1.005 -4.811 -6.757 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.468 -5.774 -4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.129 -6.987 -5.244 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.706 -5.521 -5.557 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.587 -6.569 -4.157 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.941 -8.469 -5.612 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.000 -7.428 -7.020 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.105 -8.400 -7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.468 -6.933 -6.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.466 -8.858 -5.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.300 -8.178 -4.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.949 -9.600 -5.015 1.00 0.00 H new ATOM 258 N ILE A 15 -2.189 -5.116 -6.121 1.00 0.00 N ATOM 259 CA ILE A 15 -3.477 -5.476 -6.702 1.00 0.00 C ATOM 260 C ILE A 15 -3.796 -4.597 -7.906 1.00 0.00 C ATOM 261 O ILE A 15 -4.433 -5.042 -8.861 1.00 0.00 O ATOM 262 CB ILE A 15 -4.615 -5.349 -5.672 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.248 -6.080 -4.379 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.913 -5.897 -6.245 1.00 0.00 C ATOM 265 CD1 ILE A 15 -5.258 -5.888 -3.269 1.00 0.00 C ATOM 0 H ILE A 15 -2.251 -4.623 -5.230 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.403 -6.516 -7.020 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.759 -4.293 -5.442 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.149 -7.145 -4.589 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.274 -5.730 -4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.707 -5.800 -5.505 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.181 -5.336 -7.140 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.782 -6.948 -6.501 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.933 -6.434 -2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.340 -4.827 -3.031 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.229 -6.264 -3.591 1.00 0.00 H new ATOM 277 N GLN A 16 -3.348 -3.347 -7.854 1.00 0.00 N ATOM 278 CA GLN A 16 -3.584 -2.403 -8.940 1.00 0.00 C ATOM 279 C GLN A 16 -2.294 -2.121 -9.704 1.00 0.00 C ATOM 280 O GLN A 16 -2.101 -1.027 -10.234 1.00 0.00 O ATOM 281 CB GLN A 16 -4.162 -1.097 -8.393 1.00 0.00 C ATOM 282 CG GLN A 16 -5.674 -1.119 -8.237 1.00 0.00 C ATOM 283 CD GLN A 16 -6.202 0.098 -7.503 1.00 0.00 C ATOM 284 OE1 GLN A 16 -5.786 0.391 -6.382 1.00 0.00 O ATOM 285 NE2 GLN A 16 -7.125 0.815 -8.134 1.00 0.00 N ATOM 0 H GLN A 16 -2.819 -2.964 -7.071 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.303 -2.850 -9.627 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.708 -0.886 -7.425 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.886 -0.280 -9.059 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.136 -1.173 -9.223 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.967 -2.020 -7.697 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.441 0.536 -9.063 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.518 1.645 -7.690 1.00 0.00 H new ATOM 294 N ASN A 17 -1.413 -3.115 -9.755 1.00 0.00 N ATOM 295 CA ASN A 17 -0.140 -2.975 -10.452 1.00 0.00 C ATOM 296 C ASN A 17 -0.348 -2.942 -11.963 1.00 0.00 C ATOM 297 O ASN A 17 -0.620 -3.969 -12.585 1.00 0.00 O ATOM 298 CB ASN A 17 0.798 -4.125 -10.077 1.00 0.00 C ATOM 299 CG ASN A 17 2.200 -3.645 -9.753 1.00 0.00 C ATOM 300 OD1 ASN A 17 3.132 -3.846 -10.531 1.00 0.00 O ATOM 301 ND2 ASN A 17 2.355 -3.007 -8.599 1.00 0.00 N ATOM 0 H ASN A 17 -1.558 -4.027 -9.321 1.00 0.00 H new ATOM 0 HA ASN A 17 0.313 -2.032 -10.147 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.391 -4.657 -9.217 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.842 -4.838 -10.901 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.275 -2.661 -8.327 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.554 -2.863 -7.984 1.00 0.00 H new ATOM 308 N ASP A 18 -0.219 -1.755 -12.548 1.00 0.00 N ATOM 309 CA ASP A 18 -0.392 -1.588 -13.987 1.00 0.00 C ATOM 310 C ASP A 18 0.949 -1.646 -14.713 1.00 0.00 C ATOM 311 O ASP A 18 1.133 -1.002 -15.746 1.00 0.00 O ATOM 312 CB ASP A 18 -1.090 -0.260 -14.286 1.00 0.00 C ATOM 313 CG ASP A 18 -2.081 -0.372 -15.427 1.00 0.00 C ATOM 314 OD1 ASP A 18 -3.070 -1.121 -15.283 1.00 0.00 O ATOM 315 OD2 ASP A 18 -1.869 0.290 -16.465 1.00 0.00 O ATOM 0 H ASP A 18 0.005 -0.895 -12.048 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.012 -2.408 -14.348 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.608 0.085 -13.391 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.342 0.494 -14.531 1.00 0.00 H new ATOM 320 N LYS A 19 1.883 -2.419 -14.169 1.00 0.00 N ATOM 321 CA LYS A 19 3.205 -2.556 -14.769 1.00 0.00 C ATOM 322 C LYS A 19 3.236 -3.718 -15.757 1.00 0.00 C ATOM 323 O LYS A 19 3.616 -3.553 -16.916 1.00 0.00 O ATOM 324 CB LYS A 19 4.263 -2.766 -13.684 1.00 0.00 C ATOM 325 CG LYS A 19 5.684 -2.820 -14.223 1.00 0.00 C ATOM 326 CD LYS A 19 6.582 -1.801 -13.541 1.00 0.00 C ATOM 327 CE LYS A 19 6.781 -0.566 -14.405 1.00 0.00 C ATOM 328 NZ LYS A 19 5.741 0.468 -14.146 1.00 0.00 N ATOM 0 H LYS A 19 1.749 -2.960 -13.315 1.00 0.00 H new ATOM 0 HA LYS A 19 3.428 -1.636 -15.310 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.190 -1.958 -12.956 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.049 -3.694 -13.154 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.091 -3.820 -14.076 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.673 -2.635 -15.297 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.145 -1.511 -12.586 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.549 -2.254 -13.324 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.768 -0.144 -14.213 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.755 -0.851 -15.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.913 1.293 -14.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.801 0.074 -14.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.782 0.759 -13.148 1.00 0.00 H new HETATM 342 N NH2 A 20 2.836 -4.896 -15.293 1.00 0.00 N TER 345 NH2 A 20