USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 Set 1.1: A 13 LYS NZ :NH3+ -142:sc= 1.1 (180deg=-1.69) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -178:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 156:sc= -0.185 (180deg=-0.276) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.179) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N VAL A 4 -6.856 13.178 -3.621 1.00 0.00 N ATOM 72 CA VAL A 4 -5.550 12.466 -3.538 1.00 0.00 C ATOM 73 C VAL A 4 -5.655 11.326 -2.528 1.00 0.00 C ATOM 74 O VAL A 4 -5.014 10.302 -2.658 1.00 0.00 O ATOM 75 CB VAL A 4 -4.460 13.443 -3.094 1.00 0.00 C ATOM 76 CG1 VAL A 4 -4.479 14.677 -3.998 1.00 0.00 C ATOM 77 CG2 VAL A 4 -4.715 13.869 -1.646 1.00 0.00 C ATOM 0 HA VAL A 4 -5.295 12.062 -4.518 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.487 12.956 -3.165 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.702 15.372 -3.681 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.297 14.375 -5.029 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -5.452 15.164 -3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.938 14.565 -1.329 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.688 14.355 -1.576 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.700 12.991 -1.000 1.00 0.00 H new ATOM 87 N PHE A 5 -6.462 11.497 -1.524 1.00 0.00 N ATOM 88 CA PHE A 5 -6.617 10.428 -0.499 1.00 0.00 C ATOM 89 C PHE A 5 -7.125 9.153 -1.165 1.00 0.00 C ATOM 90 O PHE A 5 -6.862 8.056 -0.715 1.00 0.00 O ATOM 91 CB PHE A 5 -7.611 10.881 0.573 1.00 0.00 C ATOM 92 CG PHE A 5 -6.908 11.783 1.560 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.804 13.154 1.303 1.00 0.00 C ATOM 94 CD2 PHE A 5 -6.359 11.246 2.730 1.00 0.00 C ATOM 95 CE1 PHE A 5 -6.151 13.990 2.218 1.00 0.00 C ATOM 96 CE2 PHE A 5 -5.706 12.081 3.645 1.00 0.00 C ATOM 97 CZ PHE A 5 -5.601 13.453 3.388 1.00 0.00 C ATOM 0 H PHE A 5 -7.024 12.333 -1.366 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.652 10.232 -0.032 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.445 11.409 0.111 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.028 10.015 1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.227 13.568 0.400 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.439 10.187 2.927 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.072 15.049 2.021 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.284 11.667 4.549 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.096 14.097 4.092 1.00 0.00 H new ATOM 107 N LYS A 6 -7.851 9.287 -2.236 1.00 0.00 N ATOM 108 CA LYS A 6 -8.374 8.079 -2.932 1.00 0.00 C ATOM 109 C LYS A 6 -7.209 7.178 -3.310 1.00 0.00 C ATOM 110 O LYS A 6 -7.291 5.969 -3.227 1.00 0.00 O ATOM 111 CB LYS A 6 -9.136 8.493 -4.192 1.00 0.00 C ATOM 112 CG LYS A 6 -10.584 8.009 -4.095 1.00 0.00 C ATOM 113 CD LYS A 6 -10.661 6.540 -4.516 1.00 0.00 C ATOM 114 CE LYS A 6 -12.062 6.000 -4.226 1.00 0.00 C ATOM 115 NZ LYS A 6 -12.154 5.602 -2.792 1.00 0.00 N ATOM 0 H LYS A 6 -8.106 10.179 -2.661 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.053 7.543 -2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.111 9.577 -4.306 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.658 8.069 -5.075 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.950 8.126 -3.075 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.225 8.616 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.435 6.442 -5.578 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.916 5.956 -3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.810 6.760 -4.452 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.273 5.144 -4.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.148 5.626 -2.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.779 4.639 -2.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.599 6.263 -2.212 1.00 0.00 H new ATOM 129 N LYS A 7 -6.116 7.754 -3.704 1.00 0.00 N ATOM 130 CA LYS A 7 -4.938 6.924 -4.064 1.00 0.00 C ATOM 131 C LYS A 7 -4.406 6.292 -2.788 1.00 0.00 C ATOM 132 O LYS A 7 -3.898 5.189 -2.782 1.00 0.00 O ATOM 133 CB LYS A 7 -3.858 7.791 -4.715 1.00 0.00 C ATOM 134 CG LYS A 7 -4.238 8.065 -6.172 1.00 0.00 C ATOM 135 CD LYS A 7 -3.114 8.843 -6.858 1.00 0.00 C ATOM 136 CE LYS A 7 -3.696 9.677 -8.000 1.00 0.00 C ATOM 137 NZ LYS A 7 -4.327 8.772 -9.004 1.00 0.00 N ATOM 0 H LYS A 7 -5.985 8.762 -3.793 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.224 6.152 -4.778 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.753 8.730 -4.172 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.893 7.286 -4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.415 7.125 -6.695 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.167 8.634 -6.215 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.614 9.491 -6.138 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.362 8.154 -7.243 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.434 10.379 -7.612 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.910 10.268 -8.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.525 9.304 -9.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.680 7.986 -9.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.216 8.394 -8.620 1.00 0.00 H new ATOM 151 N ILE A 8 -4.553 6.981 -1.701 1.00 0.00 N ATOM 152 CA ILE A 8 -4.098 6.434 -0.400 1.00 0.00 C ATOM 153 C ILE A 8 -5.096 5.370 0.028 1.00 0.00 C ATOM 154 O ILE A 8 -4.759 4.380 0.648 1.00 0.00 O ATOM 155 CB ILE A 8 -4.066 7.551 0.638 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.246 8.721 0.093 1.00 0.00 C ATOM 157 CG2 ILE A 8 -3.432 7.030 1.927 1.00 0.00 C ATOM 158 CD1 ILE A 8 -1.783 8.297 -0.057 1.00 0.00 C ATOM 0 H ILE A 8 -4.973 7.909 -1.656 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.099 6.008 -0.490 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.081 7.887 0.849 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.644 9.039 -0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.320 9.575 0.766 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.409 7.828 2.669 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.019 6.195 2.310 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.415 6.695 1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.200 9.132 -0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.389 8.000 0.915 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.717 7.456 -0.747 1.00 0.00 H new ATOM 170 N GLU A 9 -6.331 5.583 -0.311 1.00 0.00 N ATOM 171 CA GLU A 9 -7.397 4.608 0.054 1.00 0.00 C ATOM 172 C GLU A 9 -7.100 3.263 -0.600 1.00 0.00 C ATOM 173 O GLU A 9 -7.061 2.237 0.051 1.00 0.00 O ATOM 174 CB GLU A 9 -8.753 5.126 -0.431 1.00 0.00 C ATOM 175 CG GLU A 9 -9.870 4.251 0.143 1.00 0.00 C ATOM 176 CD GLU A 9 -11.012 5.139 0.639 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.567 5.865 -0.170 1.00 0.00 O ATOM 178 OE2 GLU A 9 -11.314 5.078 1.820 1.00 0.00 O ATOM 0 H GLU A 9 -6.655 6.399 -0.831 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.423 4.487 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.891 6.161 -0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.790 5.113 -1.520 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.235 3.563 -0.619 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.486 3.644 0.962 1.00 0.00 H new ATOM 185 N LYS A 10 -6.885 3.263 -1.880 1.00 0.00 N ATOM 186 CA LYS A 10 -6.582 1.985 -2.583 1.00 0.00 C ATOM 187 C LYS A 10 -5.288 1.401 -2.021 1.00 0.00 C ATOM 188 O LYS A 10 -5.059 0.208 -2.062 1.00 0.00 O ATOM 189 CB LYS A 10 -6.423 2.244 -4.085 1.00 0.00 C ATOM 190 CG LYS A 10 -5.094 2.957 -4.344 1.00 0.00 C ATOM 191 CD LYS A 10 -4.069 1.951 -4.874 1.00 0.00 C ATOM 192 CE LYS A 10 -3.917 2.127 -6.386 1.00 0.00 C ATOM 193 NZ LYS A 10 -2.475 2.040 -6.753 1.00 0.00 N ATOM 0 H LYS A 10 -6.905 4.092 -2.474 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.400 1.281 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.455 1.302 -4.632 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.251 2.852 -4.449 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.236 3.762 -5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.729 3.414 -3.424 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.108 2.101 -4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.389 0.934 -4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.484 1.359 -6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.324 3.090 -6.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.371 2.160 -7.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.946 2.789 -6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.101 1.111 -6.473 1.00 0.00 H new ATOM 207 N LYS A 11 -4.446 2.236 -1.487 1.00 0.00 N ATOM 208 CA LYS A 11 -3.166 1.743 -0.906 1.00 0.00 C ATOM 209 C LYS A 11 -3.456 1.081 0.438 1.00 0.00 C ATOM 210 O LYS A 11 -2.751 0.192 0.872 1.00 0.00 O ATOM 211 CB LYS A 11 -2.206 2.918 -0.707 1.00 0.00 C ATOM 212 CG LYS A 11 -0.802 2.515 -1.162 1.00 0.00 C ATOM 213 CD LYS A 11 -0.484 3.191 -2.498 1.00 0.00 C ATOM 214 CE LYS A 11 0.602 4.249 -2.290 1.00 0.00 C ATOM 215 NZ LYS A 11 1.944 3.627 -2.470 1.00 0.00 N ATOM 0 H LYS A 11 -4.588 3.244 -1.427 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.707 1.020 -1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.550 3.782 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.189 3.213 0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.067 2.806 -0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.739 1.432 -1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.149 2.449 -3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.383 3.653 -2.907 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.470 5.065 -3.000 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.520 4.678 -1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.682 4.346 -2.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.068 2.862 -1.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.020 3.238 -3.431 1.00 0.00 H new ATOM 229 N TRP A 12 -4.493 1.509 1.094 1.00 0.00 N ATOM 230 CA TRP A 12 -4.844 0.909 2.409 1.00 0.00 C ATOM 231 C TRP A 12 -5.601 -0.397 2.180 1.00 0.00 C ATOM 232 O TRP A 12 -5.256 -1.433 2.715 1.00 0.00 O ATOM 233 CB TRP A 12 -5.723 1.880 3.199 1.00 0.00 C ATOM 234 CG TRP A 12 -4.861 2.751 4.055 1.00 0.00 C ATOM 235 CD1 TRP A 12 -4.364 3.955 3.687 1.00 0.00 C ATOM 236 CD2 TRP A 12 -4.384 2.509 5.410 1.00 0.00 C ATOM 237 NE1 TRP A 12 -3.613 4.466 4.730 1.00 0.00 N ATOM 238 CE2 TRP A 12 -3.595 3.612 5.814 1.00 0.00 C ATOM 239 CE3 TRP A 12 -4.558 1.450 6.319 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -3.000 3.661 7.075 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -3.960 1.497 7.589 1.00 0.00 C ATOM 242 CH2 TRP A 12 -3.183 2.601 7.967 1.00 0.00 C ATOM 0 H TRP A 12 -5.116 2.251 0.776 1.00 0.00 H new ATOM 0 HA TRP A 12 -3.933 0.709 2.974 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.312 2.492 2.516 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.428 1.326 3.819 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.527 4.438 2.735 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.131 5.365 4.702 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.155 0.595 6.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.401 4.513 7.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.100 0.678 8.279 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.727 2.632 8.945 1.00 0.00 H new ATOM 253 N LYS A 13 -6.625 -0.351 1.383 1.00 0.00 N ATOM 254 CA LYS A 13 -7.416 -1.584 1.107 1.00 0.00 C ATOM 255 C LYS A 13 -6.498 -2.651 0.518 1.00 0.00 C ATOM 256 O LYS A 13 -6.704 -3.836 0.700 1.00 0.00 O ATOM 257 CB LYS A 13 -8.534 -1.268 0.112 1.00 0.00 C ATOM 258 CG LYS A 13 -9.843 -1.888 0.601 1.00 0.00 C ATOM 259 CD LYS A 13 -9.851 -3.384 0.279 1.00 0.00 C ATOM 260 CE LYS A 13 -10.120 -4.181 1.557 1.00 0.00 C ATOM 261 NZ LYS A 13 -8.829 -4.479 2.238 1.00 0.00 N ATOM 0 H LYS A 13 -6.953 0.489 0.907 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.854 -1.949 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.647 -0.189 0.007 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.280 -1.659 -0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.951 -1.736 1.675 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.691 -1.398 0.123 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.616 -3.602 -0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.894 -3.679 -0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.771 -3.614 2.222 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.639 -5.109 1.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.864 -5.436 2.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.052 -4.424 1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.669 -3.786 2.997 1.00 0.00 H new ATOM 275 N VAL A 14 -5.480 -2.241 -0.177 1.00 0.00 N ATOM 276 CA VAL A 14 -4.537 -3.228 -0.769 1.00 0.00 C ATOM 277 C VAL A 14 -3.529 -3.647 0.297 1.00 0.00 C ATOM 278 O VAL A 14 -3.070 -4.771 0.330 1.00 0.00 O ATOM 279 CB VAL A 14 -3.807 -2.603 -1.960 1.00 0.00 C ATOM 280 CG1 VAL A 14 -2.776 -1.590 -1.458 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.094 -3.702 -2.752 1.00 0.00 C ATOM 0 H VAL A 14 -5.258 -1.263 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.089 -4.101 -1.118 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.529 -2.097 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.258 -1.147 -2.308 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.281 -0.807 -0.892 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.054 -2.094 -0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.573 -3.259 -3.601 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.374 -4.206 -2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.826 -4.424 -3.112 1.00 0.00 H new ATOM 291 N PHE A 15 -3.189 -2.746 1.173 1.00 0.00 N ATOM 292 CA PHE A 15 -2.216 -3.083 2.248 1.00 0.00 C ATOM 293 C PHE A 15 -2.821 -4.148 3.157 1.00 0.00 C ATOM 294 O PHE A 15 -2.144 -5.034 3.637 1.00 0.00 O ATOM 295 CB PHE A 15 -1.897 -1.830 3.066 1.00 0.00 C ATOM 296 CG PHE A 15 -0.705 -2.101 3.953 1.00 0.00 C ATOM 297 CD1 PHE A 15 0.553 -2.333 3.382 1.00 0.00 C ATOM 298 CD2 PHE A 15 -0.856 -2.122 5.345 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.658 -2.587 4.202 1.00 0.00 C ATOM 300 CE2 PHE A 15 0.249 -2.376 6.165 1.00 0.00 C ATOM 301 CZ PHE A 15 1.507 -2.608 5.593 1.00 0.00 C ATOM 0 H PHE A 15 -3.543 -1.790 1.192 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.297 -3.462 1.802 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.687 -0.992 2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.758 -1.548 3.672 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.670 -2.316 2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.825 -1.942 5.786 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.627 -2.767 3.761 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.132 -2.393 7.239 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.360 -2.803 6.226 1.00 0.00 H new ATOM 311 N LYS A 16 -4.097 -4.068 3.391 1.00 0.00 N ATOM 312 CA LYS A 16 -4.762 -5.076 4.262 1.00 0.00 C ATOM 313 C LYS A 16 -4.669 -6.449 3.600 1.00 0.00 C ATOM 314 O LYS A 16 -4.741 -7.474 4.250 1.00 0.00 O ATOM 315 CB LYS A 16 -6.232 -4.696 4.453 1.00 0.00 C ATOM 316 CG LYS A 16 -6.366 -3.771 5.664 1.00 0.00 C ATOM 317 CD LYS A 16 -7.712 -4.017 6.349 1.00 0.00 C ATOM 318 CE LYS A 16 -8.796 -3.184 5.664 1.00 0.00 C ATOM 319 NZ LYS A 16 -9.932 -4.066 5.276 1.00 0.00 N ATOM 0 H LYS A 16 -4.712 -3.346 3.016 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.269 -5.105 5.234 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.610 -4.200 3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.835 -5.593 4.598 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.551 -3.952 6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.291 -2.730 5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.968 -5.075 6.301 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.648 -3.752 7.404 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.144 -2.399 6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.387 -2.691 4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.654 -3.505 4.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.587 -4.820 4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.349 -4.490 6.129 1.00 0.00 H new ATOM 333 N LYS A 17 -4.511 -6.473 2.308 1.00 0.00 N ATOM 334 CA LYS A 17 -4.411 -7.772 1.588 1.00 0.00 C ATOM 335 C LYS A 17 -3.119 -8.479 1.990 1.00 0.00 C ATOM 336 O LYS A 17 -3.081 -9.680 2.173 1.00 0.00 O ATOM 337 CB LYS A 17 -4.409 -7.515 0.079 1.00 0.00 C ATOM 338 CG LYS A 17 -4.362 -8.848 -0.668 1.00 0.00 C ATOM 339 CD LYS A 17 -5.441 -8.860 -1.754 1.00 0.00 C ATOM 340 CE LYS A 17 -5.622 -10.285 -2.280 1.00 0.00 C ATOM 341 NZ LYS A 17 -7.075 -10.568 -2.451 1.00 0.00 N ATOM 0 H LYS A 17 -4.446 -5.645 1.716 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.262 -8.402 1.848 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.301 -6.958 -0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.550 -6.903 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.379 -8.992 -1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.520 -9.673 0.027 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.383 -8.488 -1.350 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.159 -8.194 -2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.103 -10.402 -3.231 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.180 -11.000 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.200 -11.537 -2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.558 -10.472 -1.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.483 -9.893 -3.129 1.00 0.00 H new ATOM 355 N ILE A 18 -2.061 -7.738 2.132 1.00 0.00 N ATOM 356 CA ILE A 18 -0.762 -8.354 2.525 1.00 0.00 C ATOM 357 C ILE A 18 -0.797 -8.703 4.007 1.00 0.00 C ATOM 358 O ILE A 18 -0.122 -9.605 4.457 1.00 0.00 O ATOM 359 CB ILE A 18 0.381 -7.374 2.254 1.00 0.00 C ATOM 360 CG1 ILE A 18 0.186 -6.112 3.099 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.389 -6.995 0.772 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.526 -5.690 3.706 1.00 0.00 C ATOM 0 H ILE A 18 -2.037 -6.728 1.993 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.600 -9.260 1.940 1.00 0.00 H new ATOM 0 HB ILE A 18 1.329 -7.844 2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.215 -5.308 2.483 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.540 -6.300 3.890 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.204 -6.297 0.579 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.529 -7.891 0.168 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.560 -6.526 0.511 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.386 -4.792 4.307 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.909 -6.493 4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.239 -5.485 2.907 1.00 0.00 H new ATOM 374 N GLU A 19 -1.583 -8.005 4.770 1.00 0.00 N ATOM 375 CA GLU A 19 -1.660 -8.314 6.220 1.00 0.00 C ATOM 376 C GLU A 19 -1.977 -9.796 6.382 1.00 0.00 C ATOM 377 O GLU A 19 -1.401 -10.485 7.201 1.00 0.00 O ATOM 378 CB GLU A 19 -2.763 -7.474 6.866 1.00 0.00 C ATOM 379 CG GLU A 19 -2.380 -7.155 8.313 1.00 0.00 C ATOM 380 CD GLU A 19 -1.378 -6.000 8.334 1.00 0.00 C ATOM 381 OE1 GLU A 19 -1.251 -5.332 7.321 1.00 0.00 O ATOM 382 OE2 GLU A 19 -0.752 -5.803 9.363 1.00 0.00 O ATOM 0 H GLU A 19 -2.174 -7.236 4.454 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.712 -8.082 6.704 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.908 -6.551 6.305 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.709 -8.015 6.840 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.269 -6.889 8.885 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.946 -8.035 8.788 1.00 0.00 H new ATOM 389 N LYS A 20 -2.880 -10.291 5.590 1.00 0.00 N ATOM 390 CA LYS A 20 -3.240 -11.732 5.673 1.00 0.00 C ATOM 391 C LYS A 20 -2.102 -12.562 5.087 1.00 0.00 C ATOM 392 O LYS A 20 -1.948 -13.730 5.386 1.00 0.00 O ATOM 393 CB LYS A 20 -4.524 -11.988 4.880 1.00 0.00 C ATOM 394 CG LYS A 20 -5.727 -11.944 5.824 1.00 0.00 C ATOM 395 CD LYS A 20 -6.046 -10.491 6.181 1.00 0.00 C ATOM 396 CE LYS A 20 -6.150 -10.349 7.701 1.00 0.00 C ATOM 397 NZ LYS A 20 -7.362 -9.553 8.042 1.00 0.00 N ATOM 0 H LYS A 20 -3.388 -9.758 4.884 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.402 -12.012 6.714 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.636 -11.238 4.097 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.471 -12.958 4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.591 -12.411 5.351 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.513 -12.513 6.729 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.268 -9.832 5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.982 -10.187 5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.205 -11.333 8.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.258 -9.860 8.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.434 -9.456 9.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.291 -8.610 7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.208 -10.037 7.680 1.00 0.00 H new ATOM 411 N ALA A 21 -1.298 -11.961 4.257 1.00 0.00 N ATOM 412 CA ALA A 21 -0.159 -12.701 3.650 1.00 0.00 C ATOM 413 C ALA A 21 1.111 -12.414 4.453 1.00 0.00 C ATOM 414 O ALA A 21 2.146 -13.012 4.234 1.00 0.00 O ATOM 415 CB ALA A 21 0.033 -12.244 2.204 1.00 0.00 C ATOM 0 H ALA A 21 -1.381 -10.985 3.972 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.366 -13.771 3.664 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.867 -12.786 1.759 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.875 -12.445 1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.244 -11.175 2.185 1.00 0.00 H new