USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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 8 LYS NZ :NH3+ -155:sc= -0.0583 (180deg=-0.491) USER MOD Single : A 9 SER OG : rot 170:sc= -0.625 USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= -0.264 (180deg=-0.998) USER MOD Single : A 12 LYS NZ :NH3+ -122:sc= -0.334 (180deg=-1.81!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 -14.472 -0.751 3.970 1.00 0.00 N ATOM 23 CA LEU A 2 -13.027 -0.809 4.178 1.00 0.00 C ATOM 24 C LEU A 2 -12.268 -0.597 2.880 1.00 0.00 C ATOM 25 O LEU A 2 -11.315 0.171 2.821 1.00 0.00 O ATOM 26 CB LEU A 2 -12.627 -2.159 4.741 1.00 0.00 C ATOM 27 CG LEU A 2 -11.158 -2.071 5.147 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.035 -1.569 6.588 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.503 -3.435 5.036 1.00 0.00 C ATOM 0 HA LEU A 2 -12.775 -0.013 4.879 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.247 -2.415 5.600 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.773 -2.943 3.998 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.657 -1.372 4.477 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.982 -1.511 6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.486 -0.580 6.669 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.549 -2.258 7.258 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.455 -3.360 5.328 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.014 -4.138 5.694 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.569 -3.787 4.007 1.00 0.00 H new ATOM 41 N GLY A 3 -12.680 -1.312 1.857 1.00 0.00 N ATOM 42 CA GLY A 3 -12.017 -1.232 0.556 1.00 0.00 C ATOM 43 C GLY A 3 -11.502 0.181 0.295 1.00 0.00 C ATOM 44 O GLY A 3 -10.444 0.362 -0.308 1.00 0.00 O ATOM 0 H GLY A 3 -13.469 -1.957 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.187 -1.938 0.522 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.714 -1.521 -0.231 1.00 0.00 H new ATOM 48 N ASP A 4 -12.237 1.178 0.772 1.00 0.00 N ATOM 49 CA ASP A 4 -11.818 2.564 0.602 1.00 0.00 C ATOM 50 C ASP A 4 -10.568 2.828 1.439 1.00 0.00 C ATOM 51 O ASP A 4 -9.632 3.494 0.995 1.00 0.00 O ATOM 52 CB ASP A 4 -12.941 3.509 1.037 1.00 0.00 C ATOM 53 CG ASP A 4 -13.189 3.374 2.535 1.00 0.00 C ATOM 54 OD1 ASP A 4 -13.277 2.250 3.002 1.00 0.00 O ATOM 55 OD2 ASP A 4 -13.290 4.397 3.194 1.00 0.00 O ATOM 0 H ASP A 4 -13.116 1.056 1.274 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.593 2.742 -0.450 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.675 4.538 0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.854 3.279 0.487 1.00 0.00 H new ATOM 60 N PHE A 5 -10.563 2.281 2.653 1.00 0.00 N ATOM 61 CA PHE A 5 -9.430 2.434 3.559 1.00 0.00 C ATOM 62 C PHE A 5 -8.155 1.934 2.892 1.00 0.00 C ATOM 63 O PHE A 5 -7.143 2.634 2.853 1.00 0.00 O ATOM 64 CB PHE A 5 -9.698 1.643 4.855 1.00 0.00 C ATOM 65 CG PHE A 5 -8.422 1.023 5.387 1.00 0.00 C ATOM 66 CD1 PHE A 5 -7.990 -0.226 4.916 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.677 1.698 6.358 1.00 0.00 C ATOM 68 CE1 PHE A 5 -6.812 -0.791 5.419 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.499 1.133 6.860 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.066 -0.112 6.390 1.00 0.00 C ATOM 0 H PHE A 5 -11.332 1.728 3.031 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.303 3.489 3.802 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.126 2.305 5.608 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.433 0.862 4.663 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.565 -0.750 4.167 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.011 2.658 6.722 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.478 -1.752 5.057 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.925 1.657 7.609 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.157 -0.549 6.776 1.00 0.00 H new ATOM 80 N PHE A 6 -8.215 0.716 2.375 1.00 0.00 N ATOM 81 CA PHE A 6 -7.063 0.118 1.716 1.00 0.00 C ATOM 82 C PHE A 6 -6.565 1.010 0.584 1.00 0.00 C ATOM 83 O PHE A 6 -5.362 1.217 0.433 1.00 0.00 O ATOM 84 CB PHE A 6 -7.436 -1.263 1.161 1.00 0.00 C ATOM 85 CG PHE A 6 -7.070 -2.345 2.155 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.748 -2.475 2.605 1.00 0.00 C ATOM 87 CD2 PHE A 6 -8.051 -3.230 2.615 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.410 -3.485 3.509 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.714 -4.240 3.523 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.393 -4.369 3.971 1.00 0.00 C ATOM 0 H PHE A 6 -9.045 0.124 2.399 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.265 0.010 2.450 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.505 -1.301 0.949 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.918 -1.436 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.989 -1.792 2.252 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.070 -3.134 2.269 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.391 -3.584 3.852 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.473 -4.921 3.879 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.133 -5.149 4.671 1.00 0.00 H new ATOM 100 N ARG A 7 -7.489 1.540 -0.208 1.00 0.00 N ATOM 101 CA ARG A 7 -7.114 2.405 -1.313 1.00 0.00 C ATOM 102 C ARG A 7 -6.182 3.502 -0.807 1.00 0.00 C ATOM 103 O ARG A 7 -5.173 3.816 -1.439 1.00 0.00 O ATOM 104 CB ARG A 7 -8.383 3.003 -1.948 1.00 0.00 C ATOM 105 CG ARG A 7 -8.163 4.478 -2.301 1.00 0.00 C ATOM 106 CD ARG A 7 -9.320 4.985 -3.168 1.00 0.00 C ATOM 107 NE ARG A 7 -9.584 4.071 -4.285 1.00 0.00 N ATOM 108 CZ ARG A 7 -8.622 3.640 -5.101 1.00 0.00 C ATOM 109 NH1 ARG A 7 -7.416 4.129 -5.021 1.00 0.00 N ATOM 110 NH2 ARG A 7 -8.901 2.753 -6.015 1.00 0.00 N ATOM 0 H ARG A 7 -8.492 1.387 -0.106 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.586 1.832 -2.075 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.646 2.443 -2.846 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.221 2.909 -1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.092 5.072 -1.390 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.219 4.597 -2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.218 5.087 -2.558 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.082 5.976 -3.554 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.540 3.753 -4.443 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.202 4.848 -4.330 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.687 3.793 -5.650 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.851 2.393 -6.103 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.169 2.419 -6.642 1.00 0.00 H new ATOM 124 N LYS A 8 -6.524 4.072 0.343 1.00 0.00 N ATOM 125 CA LYS A 8 -5.706 5.123 0.931 1.00 0.00 C ATOM 126 C LYS A 8 -4.416 4.532 1.493 1.00 0.00 C ATOM 127 O LYS A 8 -3.354 5.148 1.411 1.00 0.00 O ATOM 128 CB LYS A 8 -6.480 5.822 2.052 1.00 0.00 C ATOM 129 CG LYS A 8 -7.531 6.762 1.450 1.00 0.00 C ATOM 130 CD LYS A 8 -8.638 7.017 2.478 1.00 0.00 C ATOM 131 CE LYS A 8 -9.413 8.280 2.096 1.00 0.00 C ATOM 132 NZ LYS A 8 -8.553 9.477 2.322 1.00 0.00 N ATOM 0 H LYS A 8 -7.355 3.826 0.882 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.459 5.849 0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.964 5.081 2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.793 6.386 2.683 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.067 7.704 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.953 6.322 0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.313 6.162 2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.206 7.130 3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.718 8.230 1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.323 8.355 2.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.154 10.311 2.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.952 9.320 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.953 9.636 1.488 1.00 0.00 H new ATOM 146 N SER A 9 -4.519 3.337 2.065 1.00 0.00 N ATOM 147 CA SER A 9 -3.354 2.674 2.639 1.00 0.00 C ATOM 148 C SER A 9 -2.434 2.150 1.540 1.00 0.00 C ATOM 149 O SER A 9 -1.233 2.418 1.543 1.00 0.00 O ATOM 150 CB SER A 9 -3.808 1.513 3.525 1.00 0.00 C ATOM 151 OG SER A 9 -3.786 0.308 2.771 1.00 0.00 O ATOM 0 H SER A 9 -5.390 2.811 2.143 1.00 0.00 H new ATOM 0 HA SER A 9 -2.802 3.399 3.237 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.153 1.425 4.392 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.813 1.701 3.903 1.00 0.00 H new ATOM 0 HG SER A 9 -3.919 -0.456 3.371 1.00 0.00 H new ATOM 157 N LYS A 10 -3.003 1.404 0.599 1.00 0.00 N ATOM 158 CA LYS A 10 -2.218 0.850 -0.498 1.00 0.00 C ATOM 159 C LYS A 10 -1.406 1.952 -1.172 1.00 0.00 C ATOM 160 O LYS A 10 -0.238 1.757 -1.508 1.00 0.00 O ATOM 161 CB LYS A 10 -3.143 0.175 -1.525 1.00 0.00 C ATOM 162 CG LYS A 10 -3.120 -1.346 -1.330 1.00 0.00 C ATOM 163 CD LYS A 10 -3.711 -1.692 0.033 1.00 0.00 C ATOM 164 CE LYS A 10 -3.986 -3.198 0.106 1.00 0.00 C ATOM 165 NZ LYS A 10 -2.989 -3.925 -0.730 1.00 0.00 N ATOM 0 H LYS A 10 -3.996 1.171 0.573 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.534 0.103 -0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.160 0.549 -1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.822 0.425 -2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.691 -1.834 -2.120 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.098 -1.717 -1.400 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.021 -1.399 0.825 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.634 -1.135 0.192 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.928 -3.540 1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.996 -3.412 -0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.030 -4.941 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.206 -3.777 -1.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.035 -3.565 -0.524 1.00 0.00 H new ATOM 179 N GLU A 11 -2.029 3.111 -1.361 1.00 0.00 N ATOM 180 CA GLU A 11 -1.344 4.234 -1.991 1.00 0.00 C ATOM 181 C GLU A 11 -0.244 4.766 -1.077 1.00 0.00 C ATOM 182 O GLU A 11 0.886 4.988 -1.514 1.00 0.00 O ATOM 183 CB GLU A 11 -2.345 5.352 -2.294 1.00 0.00 C ATOM 184 CG GLU A 11 -3.206 4.956 -3.496 1.00 0.00 C ATOM 185 CD GLU A 11 -4.355 5.944 -3.663 1.00 0.00 C ATOM 186 OE1 GLU A 11 -5.267 5.906 -2.852 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.308 6.725 -4.599 1.00 0.00 O ATOM 0 H GLU A 11 -2.995 3.296 -1.091 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.894 3.889 -2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.977 5.534 -1.425 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.816 6.282 -2.503 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.597 4.938 -4.400 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.599 3.949 -3.356 1.00 0.00 H new ATOM 194 N LYS A 12 -0.581 4.964 0.193 1.00 0.00 N ATOM 195 CA LYS A 12 0.387 5.470 1.160 1.00 0.00 C ATOM 196 C LYS A 12 1.519 4.467 1.364 1.00 0.00 C ATOM 197 O LYS A 12 2.695 4.823 1.296 1.00 0.00 O ATOM 198 CB LYS A 12 -0.305 5.746 2.498 1.00 0.00 C ATOM 199 CG LYS A 12 -1.107 7.047 2.398 1.00 0.00 C ATOM 200 CD LYS A 12 -1.785 7.334 3.739 1.00 0.00 C ATOM 201 CE LYS A 12 -2.751 8.510 3.581 1.00 0.00 C ATOM 202 NZ LYS A 12 -3.922 8.085 2.765 1.00 0.00 N ATOM 0 H LYS A 12 -1.509 4.784 0.575 1.00 0.00 H new ATOM 0 HA LYS A 12 0.808 6.398 0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.965 4.918 2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.436 5.823 3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.449 7.872 2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.856 6.965 1.610 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.324 6.451 4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.035 7.565 4.496 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.083 8.856 4.560 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.245 9.348 3.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.001 8.695 1.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.795 7.098 2.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.789 8.165 3.334 1.00 0.00 H new ATOM 216 N ILE A 13 1.159 3.210 1.607 1.00 0.00 N ATOM 217 CA ILE A 13 2.143 2.170 1.811 1.00 0.00 C ATOM 218 C ILE A 13 3.009 2.015 0.568 1.00 0.00 C ATOM 219 O ILE A 13 4.228 1.930 0.658 1.00 0.00 O ATOM 220 CB ILE A 13 1.412 0.854 2.110 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.078 0.763 3.607 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.284 -0.334 1.718 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.177 1.581 3.912 1.00 0.00 C ATOM 0 H ILE A 13 0.191 2.894 1.666 1.00 0.00 H new ATOM 0 HA ILE A 13 2.789 2.434 2.649 1.00 0.00 H new ATOM 0 HB ILE A 13 0.489 0.833 1.530 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.922 -0.278 3.891 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.916 1.132 4.198 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.754 -1.262 1.935 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.508 -0.285 0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.214 -0.306 2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.407 1.511 4.975 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.005 2.624 3.645 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.015 1.192 3.333 1.00 0.00 H new ATOM 235 N GLY A 14 2.368 1.972 -0.592 1.00 0.00 N ATOM 236 CA GLY A 14 3.097 1.807 -1.840 1.00 0.00 C ATOM 237 C GLY A 14 4.257 2.784 -1.926 1.00 0.00 C ATOM 238 O GLY A 14 5.367 2.408 -2.286 1.00 0.00 O ATOM 0 H GLY A 14 1.356 2.048 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.471 0.786 -1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.423 1.962 -2.682 1.00 0.00 H new ATOM 242 N LYS A 15 3.997 4.039 -1.594 1.00 0.00 N ATOM 243 CA LYS A 15 5.041 5.051 -1.642 1.00 0.00 C ATOM 244 C LYS A 15 6.010 4.886 -0.475 1.00 0.00 C ATOM 245 O LYS A 15 7.219 5.055 -0.634 1.00 0.00 O ATOM 246 CB LYS A 15 4.408 6.447 -1.609 1.00 0.00 C ATOM 247 CG LYS A 15 4.141 6.933 -3.038 1.00 0.00 C ATOM 248 CD LYS A 15 3.152 5.989 -3.728 1.00 0.00 C ATOM 249 CE LYS A 15 2.883 6.481 -5.152 1.00 0.00 C ATOM 250 NZ LYS A 15 2.187 5.412 -5.922 1.00 0.00 N ATOM 0 H LYS A 15 3.084 4.379 -1.292 1.00 0.00 H new ATOM 0 HA LYS A 15 5.602 4.930 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.476 6.420 -1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.071 7.144 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.739 7.946 -3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.074 6.971 -3.600 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.556 4.977 -3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.220 5.947 -3.165 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.272 7.383 -5.127 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.821 6.745 -5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.003 5.745 -6.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.786 4.562 -5.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.285 5.181 -5.458 1.00 0.00 H new ATOM 264 N GLU A 16 5.477 4.558 0.695 1.00 0.00 N ATOM 265 CA GLU A 16 6.315 4.376 1.873 1.00 0.00 C ATOM 266 C GLU A 16 7.071 3.053 1.802 1.00 0.00 C ATOM 267 O GLU A 16 8.255 2.997 2.109 1.00 0.00 O ATOM 268 CB GLU A 16 5.457 4.414 3.139 1.00 0.00 C ATOM 269 CG GLU A 16 4.986 5.847 3.395 1.00 0.00 C ATOM 270 CD GLU A 16 4.227 5.919 4.716 1.00 0.00 C ATOM 271 OE1 GLU A 16 3.351 5.095 4.918 1.00 0.00 O ATOM 272 OE2 GLU A 16 4.534 6.797 5.506 1.00 0.00 O ATOM 0 H GLU A 16 4.480 4.414 0.853 1.00 0.00 H new ATOM 0 HA GLU A 16 7.040 5.189 1.904 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.598 3.752 3.029 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.032 4.051 3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.842 6.521 3.421 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.344 6.179 2.579 1.00 0.00 H new ATOM 279 N PHE A 17 6.389 1.986 1.399 1.00 0.00 N ATOM 280 CA PHE A 17 7.046 0.687 1.310 1.00 0.00 C ATOM 281 C PHE A 17 8.057 0.677 0.163 1.00 0.00 C ATOM 282 O PHE A 17 8.998 -0.119 0.167 1.00 0.00 O ATOM 283 CB PHE A 17 5.993 -0.424 1.143 1.00 0.00 C ATOM 284 CG PHE A 17 6.277 -1.270 -0.076 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.062 -0.748 -1.356 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.737 -2.582 0.076 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.309 -1.537 -2.483 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.983 -3.373 -1.050 1.00 0.00 C ATOM 289 CZ PHE A 17 6.770 -2.850 -2.332 1.00 0.00 C ATOM 0 H PHE A 17 5.404 1.992 1.134 1.00 0.00 H new ATOM 0 HA PHE A 17 7.594 0.499 2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.983 -1.055 2.032 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.002 0.021 1.057 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.705 0.265 -1.473 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.902 -2.984 1.064 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.144 -1.133 -3.471 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.337 -4.386 -0.932 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.961 -3.459 -3.203 1.00 0.00 H new ATOM 299 N LYS A 18 7.876 1.571 -0.810 1.00 0.00 N ATOM 300 CA LYS A 18 8.804 1.645 -1.936 1.00 0.00 C ATOM 301 C LYS A 18 10.128 2.263 -1.492 1.00 0.00 C ATOM 302 O LYS A 18 11.198 1.832 -1.921 1.00 0.00 O ATOM 303 CB LYS A 18 8.196 2.482 -3.068 1.00 0.00 C ATOM 304 CG LYS A 18 9.137 2.497 -4.283 1.00 0.00 C ATOM 305 CD LYS A 18 8.902 1.247 -5.136 1.00 0.00 C ATOM 306 CE LYS A 18 9.742 1.340 -6.411 1.00 0.00 C ATOM 307 NZ LYS A 18 9.377 0.225 -7.330 1.00 0.00 N ATOM 0 H LYS A 18 7.109 2.243 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 18 8.989 0.634 -2.299 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.228 2.071 -3.354 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.020 3.501 -2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.963 3.393 -4.879 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.175 2.532 -3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.171 0.353 -4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.845 1.158 -5.389 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.573 2.299 -6.901 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.803 1.290 -6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.948 0.288 -8.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.559 -0.685 -6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.368 0.293 -7.574 1.00 0.00 H new ATOM 321 N ARG A 19 10.048 3.282 -0.638 1.00 0.00 N ATOM 322 CA ARG A 19 11.250 3.955 -0.155 1.00 0.00 C ATOM 323 C ARG A 19 11.864 3.202 1.026 1.00 0.00 C ATOM 324 O ARG A 19 13.062 3.313 1.282 1.00 0.00 O ATOM 325 CB ARG A 19 10.921 5.402 0.248 1.00 0.00 C ATOM 326 CG ARG A 19 10.201 5.435 1.605 1.00 0.00 C ATOM 327 CD ARG A 19 11.203 5.735 2.725 1.00 0.00 C ATOM 328 NE ARG A 19 10.721 5.195 3.998 1.00 0.00 N ATOM 329 CZ ARG A 19 9.479 5.399 4.431 1.00 0.00 C ATOM 330 NH1 ARG A 19 8.681 6.207 3.790 1.00 0.00 N ATOM 331 NH2 ARG A 19 9.070 4.818 5.527 1.00 0.00 N ATOM 0 H ARG A 19 9.173 3.656 -0.270 1.00 0.00 H new ATOM 0 HA ARG A 19 11.981 3.969 -0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.839 5.988 0.303 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.293 5.864 -0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.419 6.195 1.592 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.713 4.478 1.790 1.00 0.00 H new ATOM 0 HD2 ARG A 19 12.172 5.299 2.481 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.350 6.812 2.812 1.00 0.00 H new ATOM 0 HE ARG A 19 11.359 4.644 4.572 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.007 6.687 2.951 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.730 6.359 4.127 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.702 4.210 6.048 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.119 4.972 5.862 1.00 0.00 H new ATOM 345 N ILE A 20 11.044 2.438 1.741 1.00 0.00 N ATOM 346 CA ILE A 20 11.531 1.677 2.885 1.00 0.00 C ATOM 347 C ILE A 20 12.160 0.364 2.423 1.00 0.00 C ATOM 348 O ILE A 20 13.145 -0.102 2.995 1.00 0.00 O ATOM 349 CB ILE A 20 10.368 1.412 3.863 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.819 1.736 5.283 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.910 -0.051 3.798 1.00 0.00 C ATOM 352 CD1 ILE A 20 9.652 1.534 6.253 1.00 0.00 C ATOM 0 H ILE A 20 10.048 2.330 1.550 1.00 0.00 H new ATOM 0 HA ILE A 20 12.299 2.255 3.399 1.00 0.00 H new ATOM 0 HB ILE A 20 9.529 2.047 3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.654 1.095 5.565 1.00 0.00 H new ATOM 0 HG13 ILE A 20 11.175 2.765 5.336 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.089 -0.207 4.498 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.573 -0.282 2.787 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.741 -0.705 4.062 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.977 1.766 7.267 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.830 2.194 5.976 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.317 0.498 6.208 1.00 0.00 H new ATOM 364 N VAL A 21 11.576 -0.227 1.387 1.00 0.00 N ATOM 365 CA VAL A 21 12.075 -1.489 0.850 1.00 0.00 C ATOM 366 C VAL A 21 13.215 -1.242 -0.136 1.00 0.00 C ATOM 367 O VAL A 21 13.333 -1.927 -1.151 1.00 0.00 O ATOM 368 CB VAL A 21 10.930 -2.240 0.156 1.00 0.00 C ATOM 369 CG1 VAL A 21 10.652 -1.618 -1.222 1.00 0.00 C ATOM 370 CG2 VAL A 21 11.310 -3.717 -0.007 1.00 0.00 C ATOM 0 H VAL A 21 10.759 0.145 0.903 1.00 0.00 H new ATOM 0 HA VAL A 21 12.459 -2.094 1.671 1.00 0.00 H new ATOM 0 HB VAL A 21 10.030 -2.163 0.766 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.838 -2.157 -1.707 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.372 -0.572 -1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.549 -1.683 -1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.497 -4.250 -0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.214 -3.796 -0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.490 -4.157 0.974 1.00 0.00 H new