USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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 6 LYS NZ :NH3+ -143:sc= 0 (180deg=0) USER MOD Set 1.2: A 10 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 11 LYS NZ :NH3+ 156:sc= -0.045 (180deg=-0.265) USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.0192) USER MOD Single : A 16 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 -7.077 12.878 -4.650 1.00 0.00 N ATOM 72 CA VAL A 4 -5.729 12.320 -4.349 1.00 0.00 C ATOM 73 C VAL A 4 -5.832 11.338 -3.182 1.00 0.00 C ATOM 74 O VAL A 4 -5.099 10.372 -3.099 1.00 0.00 O ATOM 75 CB VAL A 4 -4.774 13.456 -3.978 1.00 0.00 C ATOM 76 CG1 VAL A 4 -3.471 12.871 -3.432 1.00 0.00 C ATOM 77 CG2 VAL A 4 -4.473 14.294 -5.223 1.00 0.00 C ATOM 0 HA VAL A 4 -5.348 11.801 -5.228 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.236 14.085 -3.217 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.791 13.681 -3.168 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.684 12.273 -2.546 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.008 12.242 -4.192 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.793 15.104 -4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.011 13.664 -5.983 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.401 14.712 -5.613 1.00 0.00 H new ATOM 87 N PHE A 5 -6.739 11.581 -2.284 1.00 0.00 N ATOM 88 CA PHE A 5 -6.904 10.668 -1.116 1.00 0.00 C ATOM 89 C PHE A 5 -7.299 9.280 -1.607 1.00 0.00 C ATOM 90 O PHE A 5 -7.010 8.282 -0.978 1.00 0.00 O ATOM 91 CB PHE A 5 -7.992 11.215 -0.189 1.00 0.00 C ATOM 92 CG PHE A 5 -7.929 10.496 1.138 1.00 0.00 C ATOM 93 CD1 PHE A 5 -6.737 10.487 1.872 1.00 0.00 C ATOM 94 CD2 PHE A 5 -9.062 9.839 1.633 1.00 0.00 C ATOM 95 CE1 PHE A 5 -6.679 9.821 3.102 1.00 0.00 C ATOM 96 CE2 PHE A 5 -9.003 9.174 2.863 1.00 0.00 C ATOM 97 CZ PHE A 5 -7.811 9.164 3.598 1.00 0.00 C ATOM 0 H PHE A 5 -7.378 12.376 -2.305 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.963 10.603 -0.569 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.855 12.286 -0.042 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.974 11.079 -0.643 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.863 10.993 1.490 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.981 9.845 1.066 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.760 9.814 3.669 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.877 8.668 3.246 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.765 8.650 4.547 1.00 0.00 H new ATOM 107 N LYS A 6 -7.955 9.208 -2.726 1.00 0.00 N ATOM 108 CA LYS A 6 -8.366 7.879 -3.255 1.00 0.00 C ATOM 109 C LYS A 6 -7.132 7.002 -3.412 1.00 0.00 C ATOM 110 O LYS A 6 -7.175 5.808 -3.193 1.00 0.00 O ATOM 111 CB LYS A 6 -9.057 8.052 -4.609 1.00 0.00 C ATOM 112 CG LYS A 6 -10.560 8.235 -4.395 1.00 0.00 C ATOM 113 CD LYS A 6 -11.175 6.913 -3.931 1.00 0.00 C ATOM 114 CE LYS A 6 -12.240 6.466 -4.933 1.00 0.00 C ATOM 115 NZ LYS A 6 -11.587 5.755 -6.069 1.00 0.00 N ATOM 0 H LYS A 6 -8.225 10.008 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.062 7.408 -2.561 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.646 8.916 -5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.872 7.181 -5.238 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.740 9.012 -3.653 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.033 8.563 -5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.401 6.151 -3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.618 7.033 -2.942 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.961 5.810 -4.445 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.794 7.330 -5.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.079 5.991 -6.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.592 6.049 -6.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.635 4.728 -5.909 1.00 0.00 H new ATOM 129 N LYS A 7 -6.031 7.586 -3.769 1.00 0.00 N ATOM 130 CA LYS A 7 -4.793 6.781 -3.916 1.00 0.00 C ATOM 131 C LYS A 7 -4.354 6.330 -2.532 1.00 0.00 C ATOM 132 O LYS A 7 -3.822 5.253 -2.349 1.00 0.00 O ATOM 133 CB LYS A 7 -3.692 7.623 -4.565 1.00 0.00 C ATOM 134 CG LYS A 7 -3.877 7.622 -6.084 1.00 0.00 C ATOM 135 CD LYS A 7 -2.636 8.219 -6.750 1.00 0.00 C ATOM 136 CE LYS A 7 -1.766 7.093 -7.311 1.00 0.00 C ATOM 137 NZ LYS A 7 -0.690 7.674 -8.161 1.00 0.00 N ATOM 0 H LYS A 7 -5.932 8.582 -3.965 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.982 5.916 -4.552 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.728 8.644 -4.184 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.712 7.221 -4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.040 6.605 -6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.761 8.200 -6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.931 8.898 -7.550 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.069 8.805 -6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.329 6.516 -6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.376 6.405 -7.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.098 6.909 -8.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.117 8.206 -8.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.103 8.313 -7.589 1.00 0.00 H new ATOM 151 N ILE A 8 -4.609 7.140 -1.552 1.00 0.00 N ATOM 152 CA ILE A 8 -4.251 6.765 -0.162 1.00 0.00 C ATOM 153 C ILE A 8 -5.259 5.729 0.307 1.00 0.00 C ATOM 154 O ILE A 8 -4.952 4.827 1.061 1.00 0.00 O ATOM 155 CB ILE A 8 -4.317 7.998 0.739 1.00 0.00 C ATOM 156 CG1 ILE A 8 -3.140 8.923 0.422 1.00 0.00 C ATOM 157 CG2 ILE A 8 -4.246 7.564 2.204 1.00 0.00 C ATOM 158 CD1 ILE A 8 -3.029 10.001 1.500 1.00 0.00 C ATOM 0 H ILE A 8 -5.053 8.053 -1.653 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.239 6.362 -0.121 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.253 8.528 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.216 8.348 0.373 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.281 9.385 -0.555 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.293 8.443 2.847 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.084 6.905 2.429 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.310 7.034 2.382 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.190 10.658 1.272 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.950 10.584 1.528 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.868 9.530 2.470 1.00 0.00 H new ATOM 170 N GLU A 9 -6.466 5.862 -0.153 1.00 0.00 N ATOM 171 CA GLU A 9 -7.530 4.896 0.236 1.00 0.00 C ATOM 172 C GLU A 9 -7.205 3.528 -0.356 1.00 0.00 C ATOM 173 O GLU A 9 -7.454 2.501 0.242 1.00 0.00 O ATOM 174 CB GLU A 9 -8.881 5.379 -0.297 1.00 0.00 C ATOM 175 CG GLU A 9 -9.285 6.666 0.426 1.00 0.00 C ATOM 176 CD GLU A 9 -10.750 6.574 0.854 1.00 0.00 C ATOM 177 OE1 GLU A 9 -11.553 6.124 0.052 1.00 0.00 O ATOM 178 OE2 GLU A 9 -11.046 6.954 1.974 1.00 0.00 O ATOM 0 H GLU A 9 -6.766 6.603 -0.787 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.579 4.822 1.322 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.818 5.557 -1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.639 4.611 -0.145 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.650 6.820 1.298 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.140 7.525 -0.230 1.00 0.00 H new ATOM 185 N LYS A 10 -6.649 3.515 -1.531 1.00 0.00 N ATOM 186 CA LYS A 10 -6.300 2.219 -2.180 1.00 0.00 C ATOM 187 C LYS A 10 -5.072 1.620 -1.499 1.00 0.00 C ATOM 188 O LYS A 10 -4.882 0.420 -1.482 1.00 0.00 O ATOM 189 CB LYS A 10 -5.999 2.454 -3.662 1.00 0.00 C ATOM 190 CG LYS A 10 -7.141 1.893 -4.511 1.00 0.00 C ATOM 191 CD LYS A 10 -7.830 3.035 -5.258 1.00 0.00 C ATOM 192 CE LYS A 10 -8.595 2.472 -6.457 1.00 0.00 C ATOM 193 NZ LYS A 10 -10.017 2.240 -6.074 1.00 0.00 N ATOM 0 H LYS A 10 -6.419 4.347 -2.074 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.139 1.529 -2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.878 3.520 -3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.060 1.973 -3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.755 1.161 -5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.859 1.374 -3.876 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.514 3.560 -4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.091 3.762 -5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.542 3.167 -7.295 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.139 1.539 -6.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.538 1.857 -6.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.058 1.562 -5.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.448 3.139 -5.779 1.00 0.00 H new ATOM 207 N LYS A 11 -4.239 2.446 -0.935 1.00 0.00 N ATOM 208 CA LYS A 11 -3.023 1.927 -0.249 1.00 0.00 C ATOM 209 C LYS A 11 -3.439 1.233 1.044 1.00 0.00 C ATOM 210 O LYS A 11 -2.790 0.318 1.512 1.00 0.00 O ATOM 211 CB LYS A 11 -2.078 3.086 0.072 1.00 0.00 C ATOM 212 CG LYS A 11 -0.899 2.569 0.900 1.00 0.00 C ATOM 213 CD LYS A 11 0.145 3.677 1.051 1.00 0.00 C ATOM 214 CE LYS A 11 1.536 3.054 1.191 1.00 0.00 C ATOM 215 NZ LYS A 11 1.986 2.543 -0.135 1.00 0.00 N ATOM 0 H LYS A 11 -4.347 3.460 -0.919 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.510 1.218 -0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.717 3.541 -0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.610 3.862 0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.245 2.245 1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.454 1.700 0.416 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.117 4.338 0.185 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.081 4.287 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.242 3.795 1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.511 2.241 1.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.025 2.499 -0.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.596 1.592 -0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.651 3.181 -0.885 1.00 0.00 H new ATOM 229 N TRP A 12 -4.523 1.660 1.621 1.00 0.00 N ATOM 230 CA TRP A 12 -4.995 1.029 2.883 1.00 0.00 C ATOM 231 C TRP A 12 -5.561 -0.356 2.576 1.00 0.00 C ATOM 232 O TRP A 12 -5.152 -1.349 3.143 1.00 0.00 O ATOM 233 CB TRP A 12 -6.087 1.899 3.511 1.00 0.00 C ATOM 234 CG TRP A 12 -5.545 2.582 4.725 1.00 0.00 C ATOM 235 CD1 TRP A 12 -5.976 2.372 5.990 1.00 0.00 C ATOM 236 CD2 TRP A 12 -4.484 3.576 4.813 1.00 0.00 C ATOM 237 NE1 TRP A 12 -5.247 3.175 6.849 1.00 0.00 N ATOM 238 CE2 TRP A 12 -4.315 3.935 6.171 1.00 0.00 C ATOM 239 CE3 TRP A 12 -3.659 4.195 3.856 1.00 0.00 C ATOM 240 CZ2 TRP A 12 -3.362 4.876 6.565 1.00 0.00 C ATOM 241 CZ3 TRP A 12 -2.699 5.141 4.250 1.00 0.00 C ATOM 242 CH2 TRP A 12 -2.551 5.481 5.602 1.00 0.00 C ATOM 0 H TRP A 12 -5.106 2.421 1.273 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.161 0.936 3.578 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.437 2.638 2.791 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.946 1.285 3.780 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.761 1.689 6.282 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.382 3.202 7.860 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.765 3.941 2.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.252 5.135 7.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -2.071 5.610 3.507 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.811 6.210 5.899 1.00 0.00 H new ATOM 253 N LYS A 13 -6.498 -0.422 1.681 1.00 0.00 N ATOM 254 CA LYS A 13 -7.107 -1.735 1.326 1.00 0.00 C ATOM 255 C LYS A 13 -6.023 -2.688 0.834 1.00 0.00 C ATOM 256 O LYS A 13 -5.936 -3.823 1.258 1.00 0.00 O ATOM 257 CB LYS A 13 -8.149 -1.535 0.223 1.00 0.00 C ATOM 258 CG LYS A 13 -9.342 -2.459 0.471 1.00 0.00 C ATOM 259 CD LYS A 13 -8.927 -3.910 0.217 1.00 0.00 C ATOM 260 CE LYS A 13 -8.930 -4.186 -1.289 1.00 0.00 C ATOM 261 NZ LYS A 13 -7.533 -4.408 -1.757 1.00 0.00 N ATOM 0 H LYS A 13 -6.874 0.380 1.174 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.588 -2.159 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.478 -0.496 0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.708 -1.747 -0.751 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.697 -2.345 1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.169 -2.186 -0.185 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.935 -4.093 0.629 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.613 -4.589 0.723 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.541 -5.061 -1.508 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.374 -3.346 -1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.548 -4.870 -2.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.043 -3.494 -1.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.032 -5.015 -1.078 1.00 0.00 H new ATOM 275 N VAL A 14 -5.193 -2.233 -0.055 1.00 0.00 N ATOM 276 CA VAL A 14 -4.108 -3.109 -0.574 1.00 0.00 C ATOM 277 C VAL A 14 -3.231 -3.561 0.591 1.00 0.00 C ATOM 278 O VAL A 14 -2.707 -4.658 0.602 1.00 0.00 O ATOM 279 CB VAL A 14 -3.260 -2.338 -1.587 1.00 0.00 C ATOM 280 CG1 VAL A 14 -4.167 -1.751 -2.671 1.00 0.00 C ATOM 281 CG2 VAL A 14 -2.520 -1.206 -0.875 1.00 0.00 C ATOM 0 H VAL A 14 -5.217 -1.292 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 14 -4.544 -3.979 -1.065 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.538 -3.014 -2.045 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.563 -1.202 -3.393 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.695 -2.558 -3.179 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.890 -1.075 -2.214 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.915 -0.656 -1.596 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.243 -0.530 -0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.873 -1.623 -0.103 1.00 0.00 H new ATOM 291 N PHE A 15 -3.073 -2.723 1.574 1.00 0.00 N ATOM 292 CA PHE A 15 -2.234 -3.097 2.748 1.00 0.00 C ATOM 293 C PHE A 15 -2.904 -4.244 3.500 1.00 0.00 C ATOM 294 O PHE A 15 -2.254 -5.133 4.010 1.00 0.00 O ATOM 295 CB PHE A 15 -2.083 -1.890 3.676 1.00 0.00 C ATOM 296 CG PHE A 15 -1.091 -2.210 4.769 1.00 0.00 C ATOM 297 CD1 PHE A 15 0.283 -2.088 4.527 1.00 0.00 C ATOM 298 CD2 PHE A 15 -1.547 -2.628 6.026 1.00 0.00 C ATOM 299 CE1 PHE A 15 1.201 -2.383 5.542 1.00 0.00 C ATOM 300 CE2 PHE A 15 -0.627 -2.924 7.040 1.00 0.00 C ATOM 301 CZ PHE A 15 0.746 -2.801 6.799 1.00 0.00 C ATOM 0 H PHE A 15 -3.489 -1.793 1.617 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.248 -3.412 2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.746 -1.022 3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.048 -1.631 4.112 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.634 -1.766 3.558 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.607 -2.722 6.213 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.261 -2.288 5.356 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.978 -3.248 8.009 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.454 -3.028 7.582 1.00 0.00 H new ATOM 311 N LYS A 16 -4.202 -4.227 3.565 1.00 0.00 N ATOM 312 CA LYS A 16 -4.928 -5.315 4.277 1.00 0.00 C ATOM 313 C LYS A 16 -4.767 -6.618 3.498 1.00 0.00 C ATOM 314 O LYS A 16 -4.882 -7.700 4.040 1.00 0.00 O ATOM 315 CB LYS A 16 -6.413 -4.959 4.379 1.00 0.00 C ATOM 316 CG LYS A 16 -6.602 -3.844 5.410 1.00 0.00 C ATOM 317 CD LYS A 16 -7.845 -3.027 5.055 1.00 0.00 C ATOM 318 CE LYS A 16 -7.592 -1.550 5.367 1.00 0.00 C ATOM 319 NZ LYS A 16 -8.717 -1.015 6.183 1.00 0.00 N ATOM 0 H LYS A 16 -4.795 -3.506 3.155 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.518 -5.434 5.280 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.788 -4.638 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.989 -5.838 4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.707 -4.270 6.408 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.723 -3.199 5.430 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.085 -3.151 3.999 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.704 -3.387 5.621 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.652 -1.437 5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.498 -0.983 4.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.545 -0.011 6.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.606 -1.110 5.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.786 -1.550 7.072 1.00 0.00 H new ATOM 333 N LYS A 17 -4.498 -6.521 2.226 1.00 0.00 N ATOM 334 CA LYS A 17 -4.327 -7.751 1.404 1.00 0.00 C ATOM 335 C LYS A 17 -3.029 -8.451 1.801 1.00 0.00 C ATOM 336 O LYS A 17 -2.958 -9.661 1.873 1.00 0.00 O ATOM 337 CB LYS A 17 -4.272 -7.371 -0.078 1.00 0.00 C ATOM 338 CG LYS A 17 -3.783 -8.568 -0.899 1.00 0.00 C ATOM 339 CD LYS A 17 -4.813 -9.696 -0.822 1.00 0.00 C ATOM 340 CE LYS A 17 -4.702 -10.574 -2.070 1.00 0.00 C ATOM 341 NZ LYS A 17 -5.178 -11.951 -1.754 1.00 0.00 N ATOM 0 H LYS A 17 -4.389 -5.642 1.720 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.168 -8.423 1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.259 -7.061 -0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.604 -6.522 -0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.629 -8.272 -1.937 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.821 -8.913 -0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.646 -10.295 0.073 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.818 -9.281 -0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.295 -10.150 -2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.668 -10.605 -2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.102 -12.548 -2.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.594 -12.354 -0.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.170 -11.913 -1.445 1.00 0.00 H new ATOM 355 N ILE A 18 -2.004 -7.694 2.059 1.00 0.00 N ATOM 356 CA ILE A 18 -0.704 -8.308 2.452 1.00 0.00 C ATOM 357 C ILE A 18 -0.778 -8.787 3.895 1.00 0.00 C ATOM 358 O ILE A 18 -0.094 -9.709 4.289 1.00 0.00 O ATOM 359 CB ILE A 18 0.418 -7.278 2.305 1.00 0.00 C ATOM 360 CG1 ILE A 18 1.767 -7.956 2.559 1.00 0.00 C ATOM 361 CG2 ILE A 18 0.216 -6.148 3.316 1.00 0.00 C ATOM 362 CD1 ILE A 18 2.861 -7.222 1.782 1.00 0.00 C ATOM 0 H ILE A 18 -2.007 -6.675 2.015 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.497 -9.159 1.803 1.00 0.00 H new ATOM 0 HB ILE A 18 0.401 -6.866 1.296 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.995 -7.948 3.625 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.725 -9.000 2.250 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.017 -5.416 3.209 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.744 -5.665 3.134 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.231 -6.557 4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.822 -7.704 1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.634 -7.253 0.716 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.908 -6.184 2.113 1.00 0.00 H new ATOM 374 N GLU A 19 -1.606 -8.177 4.687 1.00 0.00 N ATOM 375 CA GLU A 19 -1.721 -8.615 6.101 1.00 0.00 C ATOM 376 C GLU A 19 -2.102 -10.091 6.126 1.00 0.00 C ATOM 377 O GLU A 19 -1.592 -10.868 6.907 1.00 0.00 O ATOM 378 CB GLU A 19 -2.797 -7.790 6.811 1.00 0.00 C ATOM 379 CG GLU A 19 -2.448 -7.663 8.296 1.00 0.00 C ATOM 380 CD GLU A 19 -3.732 -7.696 9.127 1.00 0.00 C ATOM 381 OE1 GLU A 19 -4.633 -8.432 8.758 1.00 0.00 O ATOM 382 OE2 GLU A 19 -3.791 -6.988 10.118 1.00 0.00 O ATOM 0 H GLU A 19 -2.206 -7.397 4.419 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.770 -8.469 6.614 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.870 -6.801 6.358 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.771 -8.266 6.695 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.787 -8.476 8.596 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.910 -6.732 8.476 1.00 0.00 H new ATOM 389 N LYS A 20 -2.988 -10.481 5.257 1.00 0.00 N ATOM 390 CA LYS A 20 -3.408 -11.908 5.207 1.00 0.00 C ATOM 391 C LYS A 20 -2.273 -12.738 4.612 1.00 0.00 C ATOM 392 O LYS A 20 -2.164 -13.925 4.848 1.00 0.00 O ATOM 393 CB LYS A 20 -4.659 -12.045 4.337 1.00 0.00 C ATOM 394 CG LYS A 20 -5.882 -12.254 5.232 1.00 0.00 C ATOM 395 CD LYS A 20 -7.158 -12.067 4.409 1.00 0.00 C ATOM 396 CE LYS A 20 -8.239 -13.021 4.920 1.00 0.00 C ATOM 397 NZ LYS A 20 -8.524 -14.050 3.881 1.00 0.00 N ATOM 0 H LYS A 20 -3.442 -9.872 4.576 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.634 -12.262 6.213 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.790 -11.152 3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.548 -12.886 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.861 -13.253 5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.864 -11.546 6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.503 -11.036 4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.956 -12.260 3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.910 -13.501 5.842 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.147 -12.466 5.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.259 -14.699 4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.855 -13.584 3.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.657 -14.586 3.677 1.00 0.00 H new ATOM 411 N ALA A 21 -1.424 -12.115 3.849 1.00 0.00 N ATOM 412 CA ALA A 21 -0.285 -12.852 3.241 1.00 0.00 C ATOM 413 C ALA A 21 0.964 -12.639 4.097 1.00 0.00 C ATOM 414 O ALA A 21 1.992 -13.247 3.875 1.00 0.00 O ATOM 415 CB ALA A 21 -0.032 -12.327 1.827 1.00 0.00 C ATOM 0 H ALA A 21 -1.470 -11.122 3.619 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.520 -13.915 3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.803 -12.868 1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.925 -12.474 1.219 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.206 -11.264 1.871 1.00 0.00 H new