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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0277) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0.00465 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -146:sc= 0.0128! (180deg=-3.53!) USER MOD Single : A 16 LYS NZ :NH3+ 162:sc= -0.183 (180deg=-1.13) 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 -5.460 12.781 -3.941 1.00 0.00 N ATOM 72 CA VAL A 4 -4.323 11.925 -3.505 1.00 0.00 C ATOM 73 C VAL A 4 -4.808 10.946 -2.438 1.00 0.00 C ATOM 74 O VAL A 4 -4.316 9.841 -2.322 1.00 0.00 O ATOM 75 CB VAL A 4 -3.209 12.803 -2.930 1.00 0.00 C ATOM 76 CG1 VAL A 4 -1.921 11.985 -2.820 1.00 0.00 C ATOM 77 CG2 VAL A 4 -2.975 13.998 -3.856 1.00 0.00 C ATOM 0 HA VAL A 4 -3.936 11.370 -4.360 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.499 13.159 -1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.127 12.610 -2.411 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.087 11.132 -2.162 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.630 11.630 -3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.182 14.625 -3.448 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.684 13.641 -4.844 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.893 14.581 -3.937 1.00 0.00 H new ATOM 87 N PHE A 5 -5.771 11.346 -1.661 1.00 0.00 N ATOM 88 CA PHE A 5 -6.294 10.442 -0.598 1.00 0.00 C ATOM 89 C PHE A 5 -6.887 9.194 -1.240 1.00 0.00 C ATOM 90 O PHE A 5 -6.898 8.128 -0.658 1.00 0.00 O ATOM 91 CB PHE A 5 -7.371 11.166 0.212 1.00 0.00 C ATOM 92 CG PHE A 5 -7.257 10.769 1.665 1.00 0.00 C ATOM 93 CD1 PHE A 5 -7.950 9.651 2.141 1.00 0.00 C ATOM 94 CD2 PHE A 5 -6.453 11.518 2.533 1.00 0.00 C ATOM 95 CE1 PHE A 5 -7.843 9.282 3.488 1.00 0.00 C ATOM 96 CE2 PHE A 5 -6.345 11.149 3.879 1.00 0.00 C ATOM 97 CZ PHE A 5 -7.039 10.030 4.357 1.00 0.00 C ATOM 0 H PHE A 5 -6.221 12.260 -1.714 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.479 10.156 0.067 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.256 12.245 0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.360 10.913 -0.169 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.568 9.072 1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.917 12.380 2.164 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.380 8.421 3.856 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.726 11.727 4.549 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.954 9.744 5.395 1.00 0.00 H new ATOM 107 N LYS A 6 -7.376 9.314 -2.439 1.00 0.00 N ATOM 108 CA LYS A 6 -7.959 8.125 -3.116 1.00 0.00 C ATOM 109 C LYS A 6 -6.877 7.067 -3.270 1.00 0.00 C ATOM 110 O LYS A 6 -7.125 5.884 -3.151 1.00 0.00 O ATOM 111 CB LYS A 6 -8.498 8.522 -4.492 1.00 0.00 C ATOM 112 CG LYS A 6 -9.960 8.085 -4.613 1.00 0.00 C ATOM 113 CD LYS A 6 -10.679 8.982 -5.622 1.00 0.00 C ATOM 114 CE LYS A 6 -9.966 8.906 -6.973 1.00 0.00 C ATOM 115 NZ LYS A 6 -10.171 10.181 -7.716 1.00 0.00 N ATOM 0 H LYS A 6 -7.398 10.179 -2.978 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.780 7.728 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.417 9.600 -4.629 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.902 8.056 -5.276 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.014 7.044 -4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.451 8.146 -3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.717 8.667 -5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.693 10.011 -5.264 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.901 8.727 -6.825 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.353 8.068 -7.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.686 10.129 -8.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.188 10.334 -7.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.782 10.971 -7.163 1.00 0.00 H new ATOM 129 N LYS A 7 -5.672 7.486 -3.511 1.00 0.00 N ATOM 130 CA LYS A 7 -4.564 6.506 -3.648 1.00 0.00 C ATOM 131 C LYS A 7 -4.304 5.897 -2.280 1.00 0.00 C ATOM 132 O LYS A 7 -3.945 4.743 -2.151 1.00 0.00 O ATOM 133 CB LYS A 7 -3.302 7.206 -4.156 1.00 0.00 C ATOM 134 CG LYS A 7 -2.127 6.226 -4.128 1.00 0.00 C ATOM 135 CD LYS A 7 -1.673 5.932 -5.558 1.00 0.00 C ATOM 136 CE LYS A 7 -1.332 4.447 -5.691 1.00 0.00 C ATOM 137 NZ LYS A 7 -0.053 4.166 -4.979 1.00 0.00 N ATOM 0 H LYS A 7 -5.405 8.464 -3.619 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.835 5.730 -4.363 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.460 7.572 -5.171 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.080 8.074 -3.535 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.302 6.647 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.423 5.302 -3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.460 6.200 -6.263 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.803 6.539 -5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.135 3.840 -5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.242 4.176 -6.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.180 3.156 -5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.710 4.736 -5.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.155 4.410 -3.973 1.00 0.00 H new ATOM 151 N ILE A 8 -4.514 6.666 -1.258 1.00 0.00 N ATOM 152 CA ILE A 8 -4.318 6.149 0.117 1.00 0.00 C ATOM 153 C ILE A 8 -5.485 5.226 0.434 1.00 0.00 C ATOM 154 O ILE A 8 -5.357 4.245 1.139 1.00 0.00 O ATOM 155 CB ILE A 8 -4.298 7.315 1.106 1.00 0.00 C ATOM 156 CG1 ILE A 8 -2.971 8.067 0.979 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.449 6.780 2.531 1.00 0.00 C ATOM 158 CD1 ILE A 8 -1.840 7.212 1.551 1.00 0.00 C ATOM 0 H ILE A 8 -4.816 7.639 -1.316 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.373 5.611 0.194 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.123 7.993 0.886 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.772 8.299 -0.067 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.027 9.017 1.511 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.435 7.612 3.235 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.394 6.245 2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.626 6.101 2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.896 7.749 1.460 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.038 7.003 2.602 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.778 6.274 1.000 1.00 0.00 H new ATOM 170 N GLU A 9 -6.627 5.549 -0.096 1.00 0.00 N ATOM 171 CA GLU A 9 -7.837 4.714 0.145 1.00 0.00 C ATOM 172 C GLU A 9 -7.654 3.349 -0.513 1.00 0.00 C ATOM 173 O GLU A 9 -7.964 2.322 0.057 1.00 0.00 O ATOM 174 CB GLU A 9 -9.065 5.405 -0.451 1.00 0.00 C ATOM 175 CG GLU A 9 -9.880 6.056 0.669 1.00 0.00 C ATOM 176 CD GLU A 9 -11.293 6.355 0.163 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.410 6.907 -0.918 1.00 0.00 O ATOM 178 OE2 GLU A 9 -12.234 6.027 0.867 1.00 0.00 O ATOM 0 H GLU A 9 -6.778 6.363 -0.692 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.978 4.585 1.218 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.755 6.159 -1.175 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.678 4.681 -0.987 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.924 5.394 1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.397 6.976 0.997 1.00 0.00 H new ATOM 185 N LYS A 10 -7.153 3.335 -1.712 1.00 0.00 N ATOM 186 CA LYS A 10 -6.945 2.041 -2.422 1.00 0.00 C ATOM 187 C LYS A 10 -5.681 1.365 -1.894 1.00 0.00 C ATOM 188 O LYS A 10 -5.529 0.162 -1.966 1.00 0.00 O ATOM 189 CB LYS A 10 -6.801 2.298 -3.924 1.00 0.00 C ATOM 190 CG LYS A 10 -7.580 1.235 -4.700 1.00 0.00 C ATOM 191 CD LYS A 10 -8.556 1.917 -5.662 1.00 0.00 C ATOM 192 CE LYS A 10 -9.588 0.899 -6.149 1.00 0.00 C ATOM 193 NZ LYS A 10 -8.919 -0.114 -7.014 1.00 0.00 N ATOM 0 H LYS A 10 -6.876 4.165 -2.236 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.802 1.391 -2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.175 3.291 -4.171 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.749 2.274 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.892 0.597 -5.255 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.124 0.591 -4.009 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.056 2.747 -5.162 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.014 2.336 -6.510 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.061 0.410 -5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.377 1.404 -6.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.638 -0.724 -7.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.374 0.369 -7.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.278 -0.695 -6.436 1.00 0.00 H new ATOM 207 N LYS A 11 -4.777 2.132 -1.357 1.00 0.00 N ATOM 208 CA LYS A 11 -3.521 1.541 -0.815 1.00 0.00 C ATOM 209 C LYS A 11 -3.823 0.848 0.512 1.00 0.00 C ATOM 210 O LYS A 11 -3.153 -0.085 0.907 1.00 0.00 O ATOM 211 CB LYS A 11 -2.483 2.643 -0.596 1.00 0.00 C ATOM 212 CG LYS A 11 -1.084 2.026 -0.555 1.00 0.00 C ATOM 213 CD LYS A 11 -0.362 2.309 -1.873 1.00 0.00 C ATOM 214 CE LYS A 11 1.070 2.760 -1.584 1.00 0.00 C ATOM 215 NZ LYS A 11 1.900 1.575 -1.225 1.00 0.00 N ATOM 0 H LYS A 11 -4.852 3.145 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.125 0.815 -1.525 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.544 3.379 -1.398 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.687 3.169 0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.517 2.440 0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.154 0.951 -0.390 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.354 1.414 -2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.892 3.081 -2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.489 3.260 -2.457 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.078 3.483 -0.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.829 1.893 -0.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.423 1.030 -0.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.028 0.974 -2.064 1.00 0.00 H new ATOM 229 N TRP A 12 -4.824 1.304 1.205 1.00 0.00 N ATOM 230 CA TRP A 12 -5.176 0.678 2.509 1.00 0.00 C ATOM 231 C TRP A 12 -5.968 -0.603 2.261 1.00 0.00 C ATOM 232 O TRP A 12 -5.663 -1.651 2.797 1.00 0.00 O ATOM 233 CB TRP A 12 -6.023 1.651 3.334 1.00 0.00 C ATOM 234 CG TRP A 12 -6.419 1.000 4.620 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.561 0.461 5.515 1.00 0.00 C ATOM 236 CD2 TRP A 12 -7.756 0.810 5.168 1.00 0.00 C ATOM 237 NE1 TRP A 12 -6.284 -0.046 6.580 1.00 0.00 N ATOM 238 CE2 TRP A 12 -7.642 0.144 6.412 1.00 0.00 C ATOM 239 CE3 TRP A 12 -9.042 1.147 4.712 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -8.764 -0.176 7.176 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -10.174 0.826 5.479 1.00 0.00 C ATOM 242 CH2 TRP A 12 -10.035 0.167 6.709 1.00 0.00 C ATOM 0 H TRP A 12 -5.417 2.086 0.925 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.263 0.441 3.055 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.459 2.562 3.534 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.911 1.943 2.773 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.486 0.431 5.415 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.866 -0.504 7.390 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.160 1.656 3.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.651 -0.685 8.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -11.158 1.088 5.119 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.910 -0.075 7.295 1.00 0.00 H new ATOM 253 N LYS A 13 -6.978 -0.527 1.447 1.00 0.00 N ATOM 254 CA LYS A 13 -7.798 -1.737 1.158 1.00 0.00 C ATOM 255 C LYS A 13 -6.893 -2.829 0.598 1.00 0.00 C ATOM 256 O LYS A 13 -7.030 -3.992 0.920 1.00 0.00 O ATOM 257 CB LYS A 13 -8.883 -1.389 0.134 1.00 0.00 C ATOM 258 CG LYS A 13 -9.518 -2.673 -0.406 1.00 0.00 C ATOM 259 CD LYS A 13 -10.367 -3.326 0.688 1.00 0.00 C ATOM 260 CE LYS A 13 -9.623 -4.529 1.278 1.00 0.00 C ATOM 261 NZ LYS A 13 -9.014 -5.328 0.177 1.00 0.00 N ATOM 0 H LYS A 13 -7.274 0.322 0.966 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.272 -2.089 2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.645 -0.762 0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.452 -0.813 -0.685 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.137 -2.447 -1.274 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.742 -3.363 -0.738 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.584 -2.601 1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.324 -3.646 0.275 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.849 -4.189 1.966 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.311 -5.149 1.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.029 -6.336 0.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.557 -5.183 -0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.031 -5.023 0.029 1.00 0.00 H new ATOM 275 N VAL A 14 -5.960 -2.460 -0.223 1.00 0.00 N ATOM 276 CA VAL A 14 -5.030 -3.472 -0.791 1.00 0.00 C ATOM 277 C VAL A 14 -4.042 -3.887 0.295 1.00 0.00 C ATOM 278 O VAL A 14 -3.594 -5.014 0.352 1.00 0.00 O ATOM 279 CB VAL A 14 -4.277 -2.880 -1.985 1.00 0.00 C ATOM 280 CG1 VAL A 14 -3.362 -1.753 -1.507 1.00 0.00 C ATOM 281 CG2 VAL A 14 -3.434 -3.972 -2.646 1.00 0.00 C ATOM 0 H VAL A 14 -5.798 -1.500 -0.528 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.592 -4.341 -1.134 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.994 -2.484 -2.705 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.827 -1.333 -2.359 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.960 -0.974 -1.034 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.645 -2.147 -0.787 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.897 -3.552 -3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.719 -4.367 -1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.085 -4.776 -2.989 1.00 0.00 H new ATOM 291 N PHE A 15 -3.706 -2.975 1.163 1.00 0.00 N ATOM 292 CA PHE A 15 -2.750 -3.298 2.259 1.00 0.00 C ATOM 293 C PHE A 15 -3.350 -4.385 3.149 1.00 0.00 C ATOM 294 O PHE A 15 -2.658 -5.256 3.636 1.00 0.00 O ATOM 295 CB PHE A 15 -2.485 -2.044 3.094 1.00 0.00 C ATOM 296 CG PHE A 15 -1.153 -1.447 2.704 1.00 0.00 C ATOM 297 CD1 PHE A 15 -0.667 -1.606 1.400 1.00 0.00 C ATOM 298 CD2 PHE A 15 -0.405 -0.731 3.646 1.00 0.00 C ATOM 299 CE1 PHE A 15 0.567 -1.051 1.039 1.00 0.00 C ATOM 300 CE2 PHE A 15 0.829 -0.176 3.285 1.00 0.00 C ATOM 301 CZ PHE A 15 1.314 -0.335 1.982 1.00 0.00 C ATOM 0 H PHE A 15 -4.053 -2.016 1.161 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.812 -3.652 1.831 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.281 -1.316 2.938 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.486 -2.294 4.155 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.244 -2.157 0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.780 -0.607 4.651 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.942 -1.175 0.034 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.407 0.375 4.012 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.265 0.095 1.704 1.00 0.00 H new ATOM 311 N LYS A 16 -4.632 -4.336 3.361 1.00 0.00 N ATOM 312 CA LYS A 16 -5.287 -5.363 4.219 1.00 0.00 C ATOM 313 C LYS A 16 -5.077 -6.743 3.603 1.00 0.00 C ATOM 314 O LYS A 16 -4.947 -7.733 4.295 1.00 0.00 O ATOM 315 CB LYS A 16 -6.787 -5.071 4.319 1.00 0.00 C ATOM 316 CG LYS A 16 -7.089 -4.391 5.657 1.00 0.00 C ATOM 317 CD LYS A 16 -7.261 -5.452 6.744 1.00 0.00 C ATOM 318 CE LYS A 16 -7.623 -4.776 8.067 1.00 0.00 C ATOM 319 NZ LYS A 16 -8.705 -3.776 7.835 1.00 0.00 N ATOM 0 H LYS A 16 -5.258 -3.628 2.977 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.848 -5.336 5.216 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.099 -4.429 3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.355 -5.998 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.279 -3.712 5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.995 -3.790 5.575 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.042 -6.157 6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.340 -6.025 6.856 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.952 -5.522 8.791 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.745 -4.287 8.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.160 -3.541 8.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.298 -2.915 7.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.412 -4.174 7.185 1.00 0.00 H new ATOM 333 N LYS A 17 -5.040 -6.814 2.305 1.00 0.00 N ATOM 334 CA LYS A 17 -4.833 -8.128 1.637 1.00 0.00 C ATOM 335 C LYS A 17 -3.396 -8.588 1.869 1.00 0.00 C ATOM 336 O LYS A 17 -3.141 -9.717 2.237 1.00 0.00 O ATOM 337 CB LYS A 17 -5.094 -7.989 0.135 1.00 0.00 C ATOM 338 CG LYS A 17 -4.944 -9.354 -0.540 1.00 0.00 C ATOM 339 CD LYS A 17 -5.928 -9.459 -1.706 1.00 0.00 C ATOM 340 CE LYS A 17 -6.740 -10.750 -1.575 1.00 0.00 C ATOM 341 NZ LYS A 17 -8.194 -10.428 -1.635 1.00 0.00 N ATOM 0 H LYS A 17 -5.144 -6.018 1.675 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.523 -8.862 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.096 -7.596 -0.035 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.394 -7.277 -0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.923 -9.483 -0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.132 -10.150 0.180 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.595 -8.597 -1.712 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.388 -9.451 -2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.476 -11.442 -2.375 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.505 -11.247 -0.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.748 -11.304 -1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.439 -9.783 -0.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.411 -9.972 -2.544 1.00 0.00 H new ATOM 355 N ILE A 18 -2.460 -7.713 1.658 1.00 0.00 N ATOM 356 CA ILE A 18 -1.031 -8.077 1.865 1.00 0.00 C ATOM 357 C ILE A 18 -0.730 -8.122 3.357 1.00 0.00 C ATOM 358 O ILE A 18 0.155 -8.825 3.798 1.00 0.00 O ATOM 359 CB ILE A 18 -0.133 -7.042 1.186 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.307 -7.563 1.149 1.00 0.00 C ATOM 361 CG2 ILE A 18 -0.178 -5.731 1.972 1.00 0.00 C ATOM 362 CD1 ILE A 18 1.459 -8.562 0.001 1.00 0.00 C ATOM 0 H ILE A 18 -2.621 -6.754 1.349 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.839 -9.057 1.429 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.485 -6.868 0.169 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.002 -6.733 1.018 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.557 -8.041 2.096 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.462 -4.994 1.487 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.202 -5.359 2.001 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.174 -5.904 2.989 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.484 -8.933 -0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.775 -9.397 0.152 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.227 -8.069 -0.943 1.00 0.00 H new ATOM 374 N GLU A 19 -1.460 -7.387 4.141 1.00 0.00 N ATOM 375 CA GLU A 19 -1.209 -7.408 5.605 1.00 0.00 C ATOM 376 C GLU A 19 -1.271 -8.851 6.088 1.00 0.00 C ATOM 377 O GLU A 19 -0.462 -9.295 6.880 1.00 0.00 O ATOM 378 CB GLU A 19 -2.270 -6.574 6.326 1.00 0.00 C ATOM 379 CG GLU A 19 -1.597 -5.679 7.369 1.00 0.00 C ATOM 380 CD GLU A 19 -2.338 -4.343 7.452 1.00 0.00 C ATOM 381 OE1 GLU A 19 -2.913 -3.945 6.452 1.00 0.00 O ATOM 382 OE2 GLU A 19 -2.316 -3.740 8.512 1.00 0.00 O ATOM 0 H GLU A 19 -2.216 -6.775 3.835 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.227 -6.986 5.819 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.818 -5.964 5.608 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.996 -7.229 6.808 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.602 -6.170 8.342 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.554 -5.512 7.101 1.00 0.00 H new ATOM 389 N LYS A 20 -2.223 -9.591 5.601 1.00 0.00 N ATOM 390 CA LYS A 20 -2.349 -11.017 6.012 1.00 0.00 C ATOM 391 C LYS A 20 -1.216 -11.820 5.377 1.00 0.00 C ATOM 392 O LYS A 20 -0.829 -12.864 5.863 1.00 0.00 O ATOM 393 CB LYS A 20 -3.695 -11.568 5.540 1.00 0.00 C ATOM 394 CG LYS A 20 -4.565 -11.901 6.754 1.00 0.00 C ATOM 395 CD LYS A 20 -5.300 -13.221 6.510 1.00 0.00 C ATOM 396 CE LYS A 20 -6.192 -13.088 5.275 1.00 0.00 C ATOM 397 NZ LYS A 20 -7.315 -14.064 5.365 1.00 0.00 N ATOM 0 H LYS A 20 -2.924 -9.270 4.933 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.291 -11.094 7.098 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.198 -10.836 4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.542 -12.461 4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.946 -11.977 7.648 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.283 -11.100 6.931 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.582 -14.028 6.368 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.903 -13.480 7.381 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.583 -12.073 5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.610 -13.270 4.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.922 -13.974 4.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.932 -15.030 5.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.876 -13.870 6.219 1.00 0.00 H new ATOM 411 N ALA A 21 -0.675 -11.331 4.299 1.00 0.00 N ATOM 412 CA ALA A 21 0.441 -12.053 3.631 1.00 0.00 C ATOM 413 C ALA A 21 1.771 -11.446 4.080 1.00 0.00 C ATOM 414 O ALA A 21 2.832 -11.954 3.774 1.00 0.00 O ATOM 415 CB ALA A 21 0.303 -11.918 2.114 1.00 0.00 C ATOM 0 H ALA A 21 -0.958 -10.460 3.850 1.00 0.00 H new ATOM 0 HA ALA A 21 0.409 -13.108 3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.121 -12.447 1.626 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.647 -12.346 1.796 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.337 -10.864 1.838 1.00 0.00 H new