USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 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 1 MET CE :methyl -163:sc= -0.209 (180deg=-0.885) USER MOD Single : A 1 MET N :NH3+ -130:sc= -0.0407 (180deg=-0.304) USER MOD Single : A 3 LYS NZ :NH3+ 148:sc= -3.86! (180deg=-4.58!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.296 F(o=-0.8,f=-0.3) USER MOD Single : B 12 LYS NZ :NH3+ -176:sc= -0.412 (180deg=-0.482) USER MOD Single : B 16 THR OG1 : rot 90:sc= 0.364 USER MOD Single : B 18 HIS : no HE2:sc= -3.54! C(o=-3.5!,f=-5.8!) USER MOD Single : B 21 LYS NZ :NH3+ 153:sc= -0.251 (180deg=-0.901) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.553 -5.004 -3.144 1.00 0.00 N ATOM 2 CA MET A 1 16.298 -3.855 -2.567 1.00 0.00 C ATOM 3 C MET A 1 16.881 -4.198 -1.200 1.00 0.00 C ATOM 4 O MET A 1 17.911 -4.865 -1.101 1.00 0.00 O ATOM 5 CB MET A 1 15.349 -2.658 -2.463 1.00 0.00 C ATOM 6 CG MET A 1 14.804 -2.192 -3.802 1.00 0.00 C ATOM 7 SD MET A 1 16.107 -1.739 -4.962 1.00 0.00 S ATOM 8 CE MET A 1 17.053 -0.587 -3.968 1.00 0.00 C ATOM 0 H1 MET A 1 15.874 -5.172 -4.119 1.00 0.00 H new ATOM 0 H2 MET A 1 15.728 -5.854 -2.571 1.00 0.00 H new ATOM 0 H3 MET A 1 14.535 -4.792 -3.146 1.00 0.00 H new ATOM 0 HA MET A 1 17.136 -3.610 -3.220 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.515 -2.923 -1.813 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.874 -1.830 -1.986 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.195 -2.984 -4.237 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.149 -1.335 -3.645 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.701 0.005 -4.615 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.373 0.075 -3.432 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.662 -1.139 -3.252 1.00 0.00 H new ATOM 20 N TRP A 2 16.227 -3.717 -0.150 1.00 0.00 N ATOM 21 CA TRP A 2 16.670 -3.939 1.213 1.00 0.00 C ATOM 22 C TRP A 2 15.596 -4.680 2.006 1.00 0.00 C ATOM 23 O TRP A 2 15.593 -5.910 2.069 1.00 0.00 O ATOM 24 CB TRP A 2 16.955 -2.583 1.845 1.00 0.00 C ATOM 25 CG TRP A 2 16.780 -1.449 0.890 1.00 0.00 C ATOM 26 CD1 TRP A 2 17.754 -0.796 0.195 1.00 0.00 C ATOM 27 CD2 TRP A 2 15.540 -0.835 0.520 1.00 0.00 C ATOM 28 NE1 TRP A 2 17.195 0.192 -0.579 1.00 0.00 N ATOM 29 CE2 TRP A 2 15.837 0.184 -0.391 1.00 0.00 C ATOM 30 CE3 TRP A 2 14.205 -1.047 0.872 1.00 0.00 C ATOM 31 CZ2 TRP A 2 14.846 0.984 -0.944 1.00 0.00 C ATOM 32 CZ3 TRP A 2 13.235 -0.241 0.316 1.00 0.00 C ATOM 33 CH2 TRP A 2 13.563 0.760 -0.580 1.00 0.00 C ATOM 0 H TRP A 2 15.374 -3.162 -0.224 1.00 0.00 H new ATOM 0 HA TRP A 2 17.572 -4.551 1.219 1.00 0.00 H new ATOM 0 HB2 TRP A 2 16.292 -2.439 2.698 1.00 0.00 H new ATOM 0 HB3 TRP A 2 17.975 -2.574 2.229 1.00 0.00 H new ATOM 0 HD1 TRP A 2 18.809 -1.022 0.245 1.00 0.00 H new ATOM 0 HE1 TRP A 2 17.706 0.827 -1.192 1.00 0.00 H new ATOM 0 HE3 TRP A 2 13.938 -1.829 1.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.094 1.765 -1.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.200 -0.394 0.585 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.779 1.375 -0.997 1.00 0.00 H new ATOM 44 N LYS A 3 14.668 -3.921 2.582 1.00 0.00 N ATOM 45 CA LYS A 3 13.562 -4.491 3.339 1.00 0.00 C ATOM 46 C LYS A 3 12.346 -4.559 2.450 1.00 0.00 C ATOM 47 O LYS A 3 11.391 -5.291 2.709 1.00 0.00 O ATOM 48 CB LYS A 3 13.232 -3.629 4.558 1.00 0.00 C ATOM 49 CG LYS A 3 12.449 -2.364 4.230 1.00 0.00 C ATOM 50 CD LYS A 3 13.339 -1.141 4.091 1.00 0.00 C ATOM 51 CE LYS A 3 12.562 0.039 3.522 1.00 0.00 C ATOM 52 NZ LYS A 3 13.198 1.340 3.862 1.00 0.00 N ATOM 0 H LYS A 3 14.662 -2.902 2.537 1.00 0.00 H new ATOM 0 HA LYS A 3 13.849 -5.486 3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.658 -4.225 5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.161 -3.350 5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.897 -2.514 3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.712 -2.185 5.013 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.751 -0.874 5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.182 -1.373 3.441 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.495 -0.060 2.439 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.543 0.022 3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.028 2.021 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.790 1.706 4.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.222 1.205 3.984 1.00 0.00 H new ATOM 66 N VAL A 4 12.402 -3.744 1.413 1.00 0.00 N ATOM 67 CA VAL A 4 11.341 -3.618 0.451 1.00 0.00 C ATOM 68 C VAL A 4 10.709 -4.952 0.098 1.00 0.00 C ATOM 69 O VAL A 4 9.497 -5.040 -0.055 1.00 0.00 O ATOM 70 CB VAL A 4 11.854 -2.953 -0.840 1.00 0.00 C ATOM 71 CG1 VAL A 4 12.405 -3.991 -1.807 1.00 0.00 C ATOM 72 CG2 VAL A 4 10.755 -2.148 -1.502 1.00 0.00 C ATOM 0 H VAL A 4 13.203 -3.144 1.219 1.00 0.00 H new ATOM 0 HA VAL A 4 10.579 -2.995 0.919 1.00 0.00 H new ATOM 0 HB VAL A 4 12.664 -2.276 -0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 4 12.760 -3.495 -2.710 1.00 0.00 H new ATOM 0 HG12 VAL A 4 13.231 -4.524 -1.337 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.618 -4.699 -2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.139 -1.687 -2.412 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.922 -2.806 -1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.411 -1.371 -0.819 1.00 0.00 H new ATOM 82 N GLY A 5 11.538 -5.979 -0.063 1.00 0.00 N ATOM 83 CA GLY A 5 11.028 -7.279 -0.437 1.00 0.00 C ATOM 84 C GLY A 5 9.743 -7.617 0.267 1.00 0.00 C ATOM 85 O GLY A 5 8.799 -8.109 -0.352 1.00 0.00 O ATOM 0 H GLY A 5 12.550 -5.931 0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.866 -7.306 -1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 5 11.775 -8.039 -0.208 1.00 0.00 H new ATOM 89 N PHE A 6 9.690 -7.330 1.553 1.00 0.00 N ATOM 90 CA PHE A 6 8.492 -7.586 2.316 1.00 0.00 C ATOM 91 C PHE A 6 7.971 -6.301 2.937 1.00 0.00 C ATOM 92 O PHE A 6 7.071 -6.327 3.774 1.00 0.00 O ATOM 93 CB PHE A 6 8.745 -8.641 3.395 1.00 0.00 C ATOM 94 CG PHE A 6 10.018 -8.423 4.163 1.00 0.00 C ATOM 95 CD1 PHE A 6 10.084 -7.467 5.164 1.00 0.00 C ATOM 96 CD2 PHE A 6 11.148 -9.173 3.882 1.00 0.00 C ATOM 97 CE1 PHE A 6 11.254 -7.265 5.872 1.00 0.00 C ATOM 98 CE2 PHE A 6 12.321 -8.976 4.586 1.00 0.00 C ATOM 99 CZ PHE A 6 12.374 -8.020 5.582 1.00 0.00 C ATOM 0 H PHE A 6 10.459 -6.922 2.085 1.00 0.00 H new ATOM 0 HA PHE A 6 7.734 -7.974 1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.906 -8.645 4.091 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.776 -9.626 2.928 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.212 -6.873 5.394 1.00 0.00 H new ATOM 0 HD2 PHE A 6 11.112 -9.921 3.103 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.292 -6.518 6.651 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.195 -9.568 4.358 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.290 -7.863 6.133 1.00 0.00 H new ATOM 109 N PHE A 7 8.555 -5.175 2.532 1.00 0.00 N ATOM 110 CA PHE A 7 8.151 -3.883 3.065 1.00 0.00 C ATOM 111 C PHE A 7 7.190 -3.150 2.147 1.00 0.00 C ATOM 112 O PHE A 7 6.207 -2.571 2.607 1.00 0.00 O ATOM 113 CB PHE A 7 9.367 -3.003 3.308 1.00 0.00 C ATOM 114 CG PHE A 7 9.197 -2.083 4.484 1.00 0.00 C ATOM 115 CD1 PHE A 7 8.769 -2.563 5.712 1.00 0.00 C ATOM 116 CD2 PHE A 7 9.460 -0.732 4.353 1.00 0.00 C ATOM 117 CE1 PHE A 7 8.609 -1.708 6.787 1.00 0.00 C ATOM 118 CE2 PHE A 7 9.303 0.127 5.420 1.00 0.00 C ATOM 119 CZ PHE A 7 8.877 -0.360 6.640 1.00 0.00 C ATOM 0 H PHE A 7 9.304 -5.134 1.841 1.00 0.00 H new ATOM 0 HA PHE A 7 7.637 -4.084 4.005 1.00 0.00 H new ATOM 0 HB2 PHE A 7 10.240 -3.635 3.471 1.00 0.00 H new ATOM 0 HB3 PHE A 7 9.565 -2.410 2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 7 8.558 -3.616 5.830 1.00 0.00 H new ATOM 0 HD2 PHE A 7 9.793 -0.344 3.402 1.00 0.00 H new ATOM 0 HE1 PHE A 7 8.275 -2.093 7.739 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.513 1.180 5.302 1.00 0.00 H new ATOM 0 HZ PHE A 7 8.754 0.311 7.477 1.00 0.00 H new ATOM 129 N LYS A 8 7.481 -3.151 0.855 1.00 0.00 N ATOM 130 CA LYS A 8 6.633 -2.456 -0.098 1.00 0.00 C ATOM 131 C LYS A 8 5.208 -2.999 -0.068 1.00 0.00 C ATOM 132 O LYS A 8 4.294 -2.417 -0.651 1.00 0.00 O ATOM 133 CB LYS A 8 7.243 -2.492 -1.503 1.00 0.00 C ATOM 134 CG LYS A 8 7.693 -3.860 -2.031 1.00 0.00 C ATOM 135 CD LYS A 8 7.042 -5.048 -1.339 1.00 0.00 C ATOM 136 CE LYS A 8 5.754 -5.458 -2.025 1.00 0.00 C ATOM 137 NZ LYS A 8 5.807 -6.862 -2.518 1.00 0.00 N ATOM 0 H LYS A 8 8.289 -3.620 0.447 1.00 0.00 H new ATOM 0 HA LYS A 8 6.575 -1.408 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.512 -2.083 -2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.104 -1.824 -1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.476 -3.913 -3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.775 -3.940 -1.922 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.735 -5.890 -1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.836 -4.796 -0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.922 -5.349 -1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.559 -4.787 -2.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.907 -7.102 -2.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.584 -6.961 -3.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.967 -7.505 -1.717 1.00 0.00 H new ATOM 151 N ARG A 9 5.027 -4.098 0.657 1.00 0.00 N ATOM 152 CA ARG A 9 3.722 -4.711 0.824 1.00 0.00 C ATOM 153 C ARG A 9 3.277 -4.495 2.266 1.00 0.00 C ATOM 154 O ARG A 9 2.087 -4.490 2.583 1.00 0.00 O ATOM 155 CB ARG A 9 3.781 -6.211 0.496 1.00 0.00 C ATOM 156 CG ARG A 9 2.827 -7.070 1.313 1.00 0.00 C ATOM 157 CD ARG A 9 3.513 -8.325 1.829 1.00 0.00 C ATOM 158 NE ARG A 9 3.219 -9.490 1.000 1.00 0.00 N ATOM 159 CZ ARG A 9 4.112 -10.076 0.209 1.00 0.00 C ATOM 160 NH1 ARG A 9 5.353 -9.610 0.145 1.00 0.00 N ATOM 161 NH2 ARG A 9 3.767 -11.130 -0.519 1.00 0.00 N ATOM 0 H ARG A 9 5.781 -4.585 1.142 1.00 0.00 H new ATOM 0 HA ARG A 9 3.007 -4.254 0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.559 -6.348 -0.562 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.799 -6.566 0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.443 -6.492 2.154 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.970 -7.348 0.700 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.591 -8.163 1.858 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.192 -8.518 2.853 1.00 0.00 H new ATOM 0 HE ARG A 9 2.275 -9.876 1.029 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.623 -8.800 0.704 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.037 -10.061 -0.463 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.815 -11.492 -0.472 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.454 -11.578 -1.125 1.00 0.00 H new ATOM 175 N ASN A 10 4.273 -4.311 3.127 1.00 0.00 N ATOM 176 CA ASN A 10 4.057 -4.087 4.549 1.00 0.00 C ATOM 177 C ASN A 10 3.954 -2.596 4.860 1.00 0.00 C ATOM 178 O ASN A 10 2.858 -2.035 4.891 1.00 0.00 O ATOM 179 CB ASN A 10 5.211 -4.704 5.340 1.00 0.00 C ATOM 180 CG ASN A 10 5.224 -4.276 6.794 1.00 0.00 C ATOM 181 OD1 ASN A 10 4.050 -4.257 7.416 1.00 0.00 O flip ATOM 182 ND2 ASN A 10 6.276 -3.967 7.354 1.00 0.00 N flip ATOM 0 H ASN A 10 5.256 -4.313 2.855 1.00 0.00 H new ATOM 0 HA ASN A 10 3.117 -4.559 4.837 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.141 -5.790 5.287 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.156 -4.422 4.875 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.156 -3.996 6.839 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.268 -3.682 8.333 1.00 0.00 H new ATOM 189 N ARG A 11 5.105 -1.967 5.094 1.00 0.00 N ATOM 190 CA ARG A 11 5.156 -0.544 5.411 1.00 0.00 C ATOM 191 C ARG A 11 4.233 -0.218 6.583 1.00 0.00 C ATOM 192 O ARG A 11 3.064 0.145 6.335 1.00 0.00 O ATOM 193 CB ARG A 11 4.778 0.293 4.189 1.00 0.00 C ATOM 194 CG ARG A 11 4.787 1.804 4.426 1.00 0.00 C ATOM 195 CD ARG A 11 5.860 2.237 5.420 1.00 0.00 C ATOM 196 NE ARG A 11 7.196 2.230 4.830 1.00 0.00 N ATOM 197 CZ ARG A 11 8.064 3.229 4.961 1.00 0.00 C ATOM 198 NH1 ARG A 11 7.731 4.317 5.641 1.00 0.00 N ATOM 199 NH2 ARG A 11 9.270 3.139 4.413 1.00 0.00 N ATOM 200 OXT ARG A 11 4.690 -0.328 7.741 1.00 0.00 O ATOM 0 H ARG A 11 6.017 -2.424 5.069 1.00 0.00 H new ATOM 0 HA ARG A 11 6.178 -0.297 5.698 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.469 0.061 3.378 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.784 -0.003 3.855 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.949 2.316 3.477 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.809 2.116 4.794 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.631 3.238 5.785 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.843 1.571 6.283 1.00 0.00 H new ATOM 0 HE ARG A 11 7.479 1.414 4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.807 4.390 6.066 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.399 5.081 5.739 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.532 2.303 3.891 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.935 3.906 4.514 1.00 0.00 H new ATOM 215 N LYS B 12 16.102 4.643 -0.814 1.00 0.00 N ATOM 216 CA LYS B 12 15.343 3.871 0.203 1.00 0.00 C ATOM 217 C LYS B 12 14.148 4.619 0.752 1.00 0.00 C ATOM 218 O LYS B 12 13.526 4.184 1.722 1.00 0.00 O ATOM 219 CB LYS B 12 16.268 3.473 1.348 1.00 0.00 C ATOM 220 CG LYS B 12 15.640 2.425 2.252 1.00 0.00 C ATOM 221 CD LYS B 12 15.949 2.677 3.716 1.00 0.00 C ATOM 222 CE LYS B 12 15.100 3.800 4.288 1.00 0.00 C ATOM 223 NZ LYS B 12 15.933 4.949 4.741 1.00 0.00 N ATOM 0 HA LYS B 12 14.957 2.985 -0.302 1.00 0.00 H new ATOM 0 HB2 LYS B 12 17.203 3.087 0.941 1.00 0.00 H new ATOM 0 HB3 LYS B 12 16.517 4.356 1.936 1.00 0.00 H new ATOM 0 HG2 LYS B 12 14.560 2.420 2.105 1.00 0.00 H new ATOM 0 HG3 LYS B 12 16.005 1.437 1.969 1.00 0.00 H new ATOM 0 HD2 LYS B 12 15.776 1.764 4.286 1.00 0.00 H new ATOM 0 HD3 LYS B 12 17.004 2.927 3.827 1.00 0.00 H new ATOM 0 HE2 LYS B 12 14.391 4.140 3.533 1.00 0.00 H new ATOM 0 HE3 LYS B 12 14.515 3.422 5.127 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 15.324 5.665 5.186 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 16.638 4.617 5.430 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 16.420 5.369 3.923 1.00 0.00 H new ATOM 239 N LEU B 13 13.796 5.722 0.133 1.00 0.00 N ATOM 240 CA LEU B 13 12.650 6.469 0.594 1.00 0.00 C ATOM 241 C LEU B 13 11.527 6.399 -0.427 1.00 0.00 C ATOM 242 O LEU B 13 10.557 7.156 -0.366 1.00 0.00 O ATOM 243 CB LEU B 13 13.045 7.909 0.914 1.00 0.00 C ATOM 244 CG LEU B 13 14.203 8.048 1.914 1.00 0.00 C ATOM 245 CD1 LEU B 13 14.208 6.896 2.922 1.00 0.00 C ATOM 246 CD2 LEU B 13 15.532 8.117 1.177 1.00 0.00 C ATOM 0 H LEU B 13 14.276 6.116 -0.676 1.00 0.00 H new ATOM 0 HA LEU B 13 12.280 6.021 1.516 1.00 0.00 H new ATOM 0 HB2 LEU B 13 13.321 8.411 -0.013 1.00 0.00 H new ATOM 0 HB3 LEU B 13 12.174 8.431 1.312 1.00 0.00 H new ATOM 0 HG LEU B 13 14.060 8.975 2.468 1.00 0.00 H new ATOM 0 HD11 LEU B 13 15.039 7.023 3.616 1.00 0.00 H new ATOM 0 HD12 LEU B 13 13.270 6.894 3.476 1.00 0.00 H new ATOM 0 HD13 LEU B 13 14.319 5.950 2.393 1.00 0.00 H new ATOM 0 HD21 LEU B 13 16.343 8.215 1.898 1.00 0.00 H new ATOM 0 HD22 LEU B 13 15.673 7.207 0.595 1.00 0.00 H new ATOM 0 HD23 LEU B 13 15.534 8.979 0.509 1.00 0.00 H new ATOM 258 N LEU B 14 11.655 5.445 -1.345 1.00 0.00 N ATOM 259 CA LEU B 14 10.645 5.218 -2.365 1.00 0.00 C ATOM 260 C LEU B 14 9.464 4.501 -1.731 1.00 0.00 C ATOM 261 O LEU B 14 8.394 4.374 -2.321 1.00 0.00 O ATOM 262 CB LEU B 14 11.217 4.375 -3.508 1.00 0.00 C ATOM 263 CG LEU B 14 12.042 3.158 -3.073 1.00 0.00 C ATOM 264 CD1 LEU B 14 11.556 1.903 -3.782 1.00 0.00 C ATOM 265 CD2 LEU B 14 13.518 3.391 -3.354 1.00 0.00 C ATOM 0 H LEU B 14 12.455 4.815 -1.400 1.00 0.00 H new ATOM 0 HA LEU B 14 10.323 6.175 -2.776 1.00 0.00 H new ATOM 0 HB2 LEU B 14 10.392 4.030 -4.132 1.00 0.00 H new ATOM 0 HB3 LEU B 14 11.843 5.014 -4.131 1.00 0.00 H new ATOM 0 HG LEU B 14 11.912 3.018 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU B 14 12.153 1.049 -3.461 1.00 0.00 H new ATOM 0 HD12 LEU B 14 10.509 1.727 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU B 14 11.657 2.032 -4.860 1.00 0.00 H new ATOM 0 HD21 LEU B 14 14.090 2.518 -3.040 1.00 0.00 H new ATOM 0 HD22 LEU B 14 13.664 3.555 -4.422 1.00 0.00 H new ATOM 0 HD23 LEU B 14 13.860 4.267 -2.802 1.00 0.00 H new ATOM 277 N ILE B 15 9.691 4.037 -0.508 1.00 0.00 N ATOM 278 CA ILE B 15 8.686 3.324 0.260 1.00 0.00 C ATOM 279 C ILE B 15 7.754 4.303 0.976 1.00 0.00 C ATOM 280 O ILE B 15 7.160 3.986 2.006 1.00 0.00 O ATOM 281 CB ILE B 15 9.374 2.383 1.275 1.00 0.00 C ATOM 282 CG1 ILE B 15 10.432 1.545 0.564 1.00 0.00 C ATOM 283 CG2 ILE B 15 8.367 1.475 1.964 1.00 0.00 C ATOM 284 CD1 ILE B 15 9.884 0.744 -0.594 1.00 0.00 C ATOM 0 H ILE B 15 10.581 4.147 -0.022 1.00 0.00 H new ATOM 0 HA ILE B 15 8.082 2.726 -0.422 1.00 0.00 H new ATOM 0 HB ILE B 15 9.847 2.998 2.041 1.00 0.00 H new ATOM 0 HG12 ILE B 15 11.222 2.202 0.200 1.00 0.00 H new ATOM 0 HG13 ILE B 15 10.889 0.865 1.282 1.00 0.00 H new ATOM 0 HG21 ILE B 15 8.885 0.827 2.671 1.00 0.00 H new ATOM 0 HG22 ILE B 15 7.635 2.082 2.497 1.00 0.00 H new ATOM 0 HG23 ILE B 15 7.858 0.865 1.218 1.00 0.00 H new ATOM 0 HD11 ILE B 15 10.690 0.172 -1.054 1.00 0.00 H new ATOM 0 HD12 ILE B 15 9.115 0.062 -0.233 1.00 0.00 H new ATOM 0 HD13 ILE B 15 9.452 1.420 -1.332 1.00 0.00 H new ATOM 296 N THR B 16 7.626 5.498 0.407 1.00 0.00 N ATOM 297 CA THR B 16 6.763 6.530 0.970 1.00 0.00 C ATOM 298 C THR B 16 5.685 6.931 -0.032 1.00 0.00 C ATOM 299 O THR B 16 4.572 7.294 0.350 1.00 0.00 O ATOM 300 CB THR B 16 7.587 7.754 1.374 1.00 0.00 C ATOM 301 OG1 THR B 16 8.767 7.362 2.054 1.00 0.00 O ATOM 302 CG2 THR B 16 6.835 8.710 2.275 1.00 0.00 C ATOM 0 H THR B 16 8.111 5.776 -0.446 1.00 0.00 H new ATOM 0 HA THR B 16 6.279 6.125 1.859 1.00 0.00 H new ATOM 0 HB THR B 16 7.820 8.266 0.441 1.00 0.00 H new ATOM 0 HG1 THR B 16 9.492 7.239 1.406 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.476 9.556 2.524 1.00 0.00 H new ATOM 0 HG22 THR B 16 5.944 9.069 1.761 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.543 8.194 3.190 1.00 0.00 H new ATOM 310 N ILE B 17 6.021 6.855 -1.318 1.00 0.00 N ATOM 311 CA ILE B 17 5.079 7.202 -2.375 1.00 0.00 C ATOM 312 C ILE B 17 4.825 6.006 -3.292 1.00 0.00 C ATOM 313 O ILE B 17 3.698 5.777 -3.732 1.00 0.00 O ATOM 314 CB ILE B 17 5.577 8.416 -3.203 1.00 0.00 C ATOM 315 CG1 ILE B 17 4.431 9.408 -3.439 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.191 7.978 -4.528 1.00 0.00 C ATOM 317 CD1 ILE B 17 3.273 8.835 -4.229 1.00 0.00 C ATOM 0 H ILE B 17 6.938 6.556 -1.651 1.00 0.00 H new ATOM 0 HA ILE B 17 4.140 7.481 -1.896 1.00 0.00 H new ATOM 0 HB ILE B 17 6.359 8.913 -2.628 1.00 0.00 H new ATOM 0 HG12 ILE B 17 4.062 9.757 -2.475 1.00 0.00 H new ATOM 0 HG13 ILE B 17 4.821 10.279 -3.965 1.00 0.00 H new ATOM 0 HG21 ILE B 17 6.528 8.855 -5.080 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.040 7.321 -4.336 1.00 0.00 H new ATOM 0 HG23 ILE B 17 5.445 7.444 -5.116 1.00 0.00 H new ATOM 0 HD11 ILE B 17 2.504 9.598 -4.353 1.00 0.00 H new ATOM 0 HD12 ILE B 17 3.625 8.512 -5.209 1.00 0.00 H new ATOM 0 HD13 ILE B 17 2.855 7.982 -3.695 1.00 0.00 H new ATOM 329 N HIS B 18 5.879 5.238 -3.568 1.00 0.00 N ATOM 330 CA HIS B 18 5.761 4.064 -4.422 1.00 0.00 C ATOM 331 C HIS B 18 5.023 2.958 -3.681 1.00 0.00 C ATOM 332 O HIS B 18 4.414 2.080 -4.294 1.00 0.00 O ATOM 333 CB HIS B 18 7.150 3.598 -4.887 1.00 0.00 C ATOM 334 CG HIS B 18 7.442 2.146 -4.650 1.00 0.00 C ATOM 335 ND1 HIS B 18 7.779 1.636 -3.414 1.00 0.00 N ATOM 336 CD2 HIS B 18 7.462 1.097 -5.506 1.00 0.00 C ATOM 337 CE1 HIS B 18 7.997 0.336 -3.521 1.00 0.00 C ATOM 338 NE2 HIS B 18 7.810 -0.015 -4.779 1.00 0.00 N ATOM 0 H HIS B 18 6.819 5.410 -3.212 1.00 0.00 H new ATOM 0 HA HIS B 18 5.185 4.322 -5.311 1.00 0.00 H new ATOM 0 HB2 HIS B 18 7.248 3.804 -5.953 1.00 0.00 H new ATOM 0 HB3 HIS B 18 7.907 4.194 -4.376 1.00 0.00 H new ATOM 0 HD1 HIS B 18 7.849 2.177 -2.552 1.00 0.00 H new ATOM 0 HD2 HIS B 18 7.245 1.129 -6.563 1.00 0.00 H new ATOM 0 HE1 HIS B 18 8.280 -0.326 -2.716 1.00 0.00 H new ATOM 347 N ASP B 19 5.065 3.022 -2.354 1.00 0.00 N ATOM 348 CA ASP B 19 4.385 2.043 -1.523 1.00 0.00 C ATOM 349 C ASP B 19 2.885 2.306 -1.535 1.00 0.00 C ATOM 350 O ASP B 19 2.087 1.450 -1.154 1.00 0.00 O ATOM 351 CB ASP B 19 4.921 2.089 -0.092 1.00 0.00 C ATOM 352 CG ASP B 19 5.750 0.867 0.242 1.00 0.00 C ATOM 353 OD1 ASP B 19 6.744 0.612 -0.472 1.00 0.00 O ATOM 354 OD2 ASP B 19 5.408 0.164 1.214 1.00 0.00 O ATOM 0 H ASP B 19 5.564 3.743 -1.834 1.00 0.00 H new ATOM 0 HA ASP B 19 4.574 1.048 -1.927 1.00 0.00 H new ATOM 0 HB2 ASP B 19 5.527 2.985 0.040 1.00 0.00 H new ATOM 0 HB3 ASP B 19 4.087 2.163 0.606 1.00 0.00 H new ATOM 359 N ARG B 20 2.514 3.498 -1.995 1.00 0.00 N ATOM 360 CA ARG B 20 1.113 3.883 -2.084 1.00 0.00 C ATOM 361 C ARG B 20 0.468 3.222 -3.292 1.00 0.00 C ATOM 362 O ARG B 20 -0.756 3.132 -3.392 1.00 0.00 O ATOM 363 CB ARG B 20 0.985 5.402 -2.183 1.00 0.00 C ATOM 364 CG ARG B 20 0.254 6.031 -1.008 1.00 0.00 C ATOM 365 CD ARG B 20 1.221 6.453 0.088 1.00 0.00 C ATOM 366 NE ARG B 20 0.529 7.033 1.235 1.00 0.00 N ATOM 367 CZ ARG B 20 0.984 6.970 2.483 1.00 0.00 C ATOM 368 NH1 ARG B 20 2.133 6.358 2.744 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.292 7.519 3.472 1.00 0.00 N ATOM 0 H ARG B 20 3.168 4.214 -2.312 1.00 0.00 H new ATOM 0 HA ARG B 20 0.599 3.549 -1.182 1.00 0.00 H new ATOM 0 HB2 ARG B 20 1.981 5.838 -2.255 1.00 0.00 H new ATOM 0 HB3 ARG B 20 0.459 5.654 -3.104 1.00 0.00 H new ATOM 0 HG2 ARG B 20 -0.310 6.898 -1.351 1.00 0.00 H new ATOM 0 HG3 ARG B 20 -0.468 5.321 -0.604 1.00 0.00 H new ATOM 0 HD2 ARG B 20 1.800 5.589 0.413 1.00 0.00 H new ATOM 0 HD3 ARG B 20 1.929 7.178 -0.313 1.00 0.00 H new ATOM 0 HE ARG B 20 -0.355 7.515 1.070 1.00 0.00 H new ATOM 0 HH11 ARG B 20 2.669 5.935 1.986 1.00 0.00 H new ATOM 0 HH12 ARG B 20 2.480 6.311 3.702 1.00 0.00 H new ATOM 0 HH21 ARG B 20 -0.591 7.991 3.276 1.00 0.00 H new ATOM 0 HH22 ARG B 20 0.643 7.470 4.429 1.00 0.00 H new ATOM 383 N LYS B 21 1.313 2.750 -4.198 1.00 0.00 N ATOM 384 CA LYS B 21 0.854 2.077 -5.407 1.00 0.00 C ATOM 385 C LYS B 21 1.110 0.580 -5.298 1.00 0.00 C ATOM 386 O LYS B 21 0.386 -0.231 -5.877 1.00 0.00 O ATOM 387 CB LYS B 21 1.559 2.641 -6.642 1.00 0.00 C ATOM 388 CG LYS B 21 2.484 3.807 -6.337 1.00 0.00 C ATOM 389 CD LYS B 21 3.536 3.983 -7.418 1.00 0.00 C ATOM 390 CE LYS B 21 3.052 4.914 -8.520 1.00 0.00 C ATOM 391 NZ LYS B 21 2.733 6.272 -7.999 1.00 0.00 N ATOM 0 H LYS B 21 2.327 2.821 -4.118 1.00 0.00 H new ATOM 0 HA LYS B 21 -0.217 2.250 -5.513 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.135 1.846 -7.116 1.00 0.00 H new ATOM 0 HB3 LYS B 21 0.808 2.963 -7.363 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.899 4.722 -6.245 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.972 3.643 -5.376 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.449 4.383 -6.977 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.787 3.012 -7.845 1.00 0.00 H new ATOM 0 HE2 LYS B 21 3.818 4.992 -9.292 1.00 0.00 H new ATOM 0 HE3 LYS B 21 2.166 4.489 -8.992 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 2.854 6.972 -8.758 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 1.749 6.292 -7.662 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 3.373 6.501 -7.212 1.00 0.00 H new ATOM 405 N GLU B 22 2.138 0.223 -4.532 1.00 0.00 N ATOM 406 CA GLU B 22 2.487 -1.167 -4.316 1.00 0.00 C ATOM 407 C GLU B 22 1.433 -1.830 -3.437 1.00 0.00 C ATOM 408 O GLU B 22 1.502 -3.024 -3.145 1.00 0.00 O ATOM 409 CB GLU B 22 3.862 -1.249 -3.650 1.00 0.00 C ATOM 410 CG GLU B 22 5.021 -1.290 -4.630 1.00 0.00 C ATOM 411 CD GLU B 22 5.486 -2.703 -4.926 1.00 0.00 C ATOM 412 OE1 GLU B 22 4.627 -3.565 -5.207 1.00 0.00 O ATOM 413 OE2 GLU B 22 6.711 -2.946 -4.880 1.00 0.00 O ATOM 0 H GLU B 22 2.744 0.887 -4.050 1.00 0.00 H new ATOM 0 HA GLU B 22 2.524 -1.688 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU B 22 3.987 -0.390 -2.991 1.00 0.00 H new ATOM 0 HB3 GLU B 22 3.898 -2.140 -3.023 1.00 0.00 H new ATOM 0 HG2 GLU B 22 4.722 -0.808 -5.561 1.00 0.00 H new ATOM 0 HG3 GLU B 22 5.854 -0.715 -4.226 1.00 0.00 H new