USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 336 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 -110:sc= -10.3! (180deg=-15!) USER MOD Single : A 1 MET N :NH3+ -171:sc= 0.285 (180deg=0.0122) USER MOD Single : A 3 LYS NZ :NH3+ 156:sc= -0.0885 (180deg=-0.99) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 12 LYS NZ :NH3+ -165:sc= -0.0959 (180deg=-0.368) USER MOD Single : B 16 THR OG1 : rot 87:sc= -6.24 USER MOD Single : B 18 HIS : no HE2:sc= -2.54 K(o=-2.5,f=-5.5!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.990 -4.663 8.771 1.00 0.00 N ATOM 2 CA MET A 1 14.034 -3.527 8.816 1.00 0.00 C ATOM 3 C MET A 1 13.210 -3.543 10.105 1.00 0.00 C ATOM 4 O MET A 1 13.690 -3.979 11.151 1.00 0.00 O ATOM 5 CB MET A 1 13.126 -3.592 7.591 1.00 0.00 C ATOM 6 CG MET A 1 13.216 -4.892 6.809 1.00 0.00 C ATOM 7 SD MET A 1 12.491 -6.291 7.690 1.00 0.00 S ATOM 8 CE MET A 1 11.052 -5.528 8.439 1.00 0.00 C ATOM 0 H1 MET A 1 15.636 -4.541 7.965 1.00 0.00 H new ATOM 0 H2 MET A 1 15.539 -4.690 9.654 1.00 0.00 H new ATOM 0 H3 MET A 1 14.465 -5.554 8.663 1.00 0.00 H new ATOM 0 HA MET A 1 14.594 -2.592 8.805 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.094 -3.446 7.911 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.374 -2.765 6.926 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.710 -4.770 5.851 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.262 -5.108 6.592 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.196 -5.460 9.517 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.915 -4.528 8.028 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.169 -6.131 8.228 1.00 0.00 H new ATOM 20 N TRP A 2 11.978 -3.044 10.029 1.00 0.00 N ATOM 21 CA TRP A 2 11.100 -2.980 11.197 1.00 0.00 C ATOM 22 C TRP A 2 9.805 -3.765 10.981 1.00 0.00 C ATOM 23 O TRP A 2 9.615 -4.836 11.556 1.00 0.00 O ATOM 24 CB TRP A 2 10.769 -1.517 11.518 1.00 0.00 C ATOM 25 CG TRP A 2 11.540 -0.557 10.682 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.647 0.170 11.013 1.00 0.00 C ATOM 27 CD2 TRP A 2 11.235 -0.243 9.341 1.00 0.00 C ATOM 28 NE1 TRP A 2 13.044 0.923 9.930 1.00 0.00 N ATOM 29 CE2 TRP A 2 12.182 0.679 8.889 1.00 0.00 C ATOM 30 CE3 TRP A 2 10.235 -0.670 8.485 1.00 0.00 C ATOM 31 CZ2 TRP A 2 12.151 1.183 7.594 1.00 0.00 C ATOM 32 CZ3 TRP A 2 10.197 -0.178 7.211 1.00 0.00 C ATOM 33 CH2 TRP A 2 11.152 0.741 6.769 1.00 0.00 C ATOM 0 H TRP A 2 11.565 -2.678 9.171 1.00 0.00 H new ATOM 0 HA TRP A 2 11.630 -3.435 12.034 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.703 -1.349 11.368 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.977 -1.324 12.571 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.136 0.157 11.976 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.844 1.556 9.905 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.495 -1.382 8.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.887 1.896 7.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.419 -0.504 6.537 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.101 1.110 5.755 1.00 0.00 H new ATOM 44 N LYS A 3 8.904 -3.208 10.170 1.00 0.00 N ATOM 45 CA LYS A 3 7.613 -3.840 9.906 1.00 0.00 C ATOM 46 C LYS A 3 7.395 -4.144 8.430 1.00 0.00 C ATOM 47 O LYS A 3 6.645 -5.053 8.086 1.00 0.00 O ATOM 48 CB LYS A 3 6.477 -2.956 10.423 1.00 0.00 C ATOM 49 CG LYS A 3 6.432 -1.574 9.795 1.00 0.00 C ATOM 50 CD LYS A 3 7.548 -0.693 10.297 1.00 0.00 C ATOM 51 CE LYS A 3 7.515 0.671 9.637 1.00 0.00 C ATOM 52 NZ LYS A 3 8.148 1.716 10.488 1.00 0.00 N ATOM 0 H LYS A 3 9.045 -2.322 9.686 1.00 0.00 H new ATOM 0 HA LYS A 3 7.616 -4.793 10.436 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.527 -3.458 10.239 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.577 -2.849 11.503 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.501 -1.665 8.711 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.473 -1.106 10.015 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.465 -0.578 11.378 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.508 -1.171 10.100 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.031 0.623 8.678 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.482 0.949 9.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.474 2.501 9.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.454 2.071 11.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.959 1.307 10.994 1.00 0.00 H new ATOM 66 N VAL A 4 8.040 -3.367 7.572 1.00 0.00 N ATOM 67 CA VAL A 4 7.921 -3.520 6.122 1.00 0.00 C ATOM 68 C VAL A 4 7.853 -4.974 5.693 1.00 0.00 C ATOM 69 O VAL A 4 7.048 -5.324 4.834 1.00 0.00 O ATOM 70 CB VAL A 4 9.107 -2.864 5.416 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.376 -3.166 6.166 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.240 -3.337 3.984 1.00 0.00 C ATOM 0 H VAL A 4 8.662 -2.611 7.858 1.00 0.00 H new ATOM 0 HA VAL A 4 6.988 -3.033 5.839 1.00 0.00 H new ATOM 0 HB VAL A 4 8.930 -1.789 5.399 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.219 -2.696 5.659 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.300 -2.776 7.181 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.529 -4.245 6.202 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.095 -2.847 3.517 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.388 -4.417 3.970 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.333 -3.088 3.433 1.00 0.00 H new ATOM 82 N GLY A 5 8.705 -5.808 6.281 1.00 0.00 N ATOM 83 CA GLY A 5 8.726 -7.215 5.934 1.00 0.00 C ATOM 84 C GLY A 5 7.357 -7.705 5.564 1.00 0.00 C ATOM 85 O GLY A 5 7.178 -8.397 4.563 1.00 0.00 O ATOM 0 H GLY A 5 9.382 -5.533 6.993 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.410 -7.376 5.101 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.107 -7.794 6.775 1.00 0.00 H new ATOM 89 N PHE A 6 6.381 -7.307 6.362 1.00 0.00 N ATOM 90 CA PHE A 6 5.016 -7.659 6.114 1.00 0.00 C ATOM 91 C PHE A 6 4.176 -6.410 5.932 1.00 0.00 C ATOM 92 O PHE A 6 3.005 -6.491 5.589 1.00 0.00 O ATOM 93 CB PHE A 6 4.466 -8.483 7.249 1.00 0.00 C ATOM 94 CG PHE A 6 5.513 -9.208 8.049 1.00 0.00 C ATOM 95 CD1 PHE A 6 6.084 -10.377 7.570 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.927 -8.719 9.278 1.00 0.00 C ATOM 97 CE1 PHE A 6 7.047 -11.045 8.303 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.890 -9.383 10.015 1.00 0.00 C ATOM 99 CZ PHE A 6 7.450 -10.547 9.527 1.00 0.00 C ATOM 0 H PHE A 6 6.524 -6.734 7.193 1.00 0.00 H new ATOM 0 HA PHE A 6 4.977 -8.251 5.200 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.902 -7.831 7.916 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.763 -9.212 6.846 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.773 -10.770 6.613 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.492 -7.809 9.664 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.484 -11.955 7.919 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.204 -8.992 10.971 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.202 -11.067 10.101 1.00 0.00 H new ATOM 109 N PHE A 7 4.778 -5.250 6.174 1.00 0.00 N ATOM 110 CA PHE A 7 4.060 -3.992 6.044 1.00 0.00 C ATOM 111 C PHE A 7 3.959 -3.542 4.600 1.00 0.00 C ATOM 112 O PHE A 7 2.908 -3.078 4.158 1.00 0.00 O ATOM 113 CB PHE A 7 4.736 -2.918 6.877 1.00 0.00 C ATOM 114 CG PHE A 7 3.933 -2.528 8.075 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.478 -3.490 8.957 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.630 -1.203 8.315 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.730 -3.137 10.062 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.881 -0.839 9.414 1.00 0.00 C ATOM 119 CZ PHE A 7 2.430 -1.807 10.291 1.00 0.00 C ATOM 0 H PHE A 7 5.753 -5.157 6.459 1.00 0.00 H new ATOM 0 HA PHE A 7 3.046 -4.154 6.410 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.713 -3.276 7.200 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.908 -2.038 6.258 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.710 -4.530 8.780 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.984 -0.443 7.634 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.380 -3.897 10.745 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.647 0.201 9.589 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.844 -1.525 11.154 1.00 0.00 H new ATOM 129 N LYS A 8 5.048 -3.687 3.871 1.00 0.00 N ATOM 130 CA LYS A 8 5.084 -3.306 2.473 1.00 0.00 C ATOM 131 C LYS A 8 3.944 -3.990 1.722 1.00 0.00 C ATOM 132 O LYS A 8 3.544 -3.563 0.640 1.00 0.00 O ATOM 133 CB LYS A 8 6.412 -3.737 1.873 1.00 0.00 C ATOM 134 CG LYS A 8 6.516 -5.238 1.769 1.00 0.00 C ATOM 135 CD LYS A 8 7.897 -5.742 2.125 1.00 0.00 C ATOM 136 CE LYS A 8 8.048 -7.199 1.742 1.00 0.00 C ATOM 137 NZ LYS A 8 9.145 -7.406 0.757 1.00 0.00 N ATOM 0 H LYS A 8 5.925 -4.068 4.227 1.00 0.00 H new ATOM 0 HA LYS A 8 4.973 -2.225 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.525 -3.295 0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.229 -3.357 2.487 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.782 -5.698 2.430 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.269 -5.548 0.754 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.651 -5.145 1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.069 -5.622 3.195 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.247 -7.790 2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.110 -7.562 1.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.214 -8.417 0.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.943 -6.863 -0.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.045 -7.083 1.167 1.00 0.00 H new ATOM 151 N ARG A 9 3.441 -5.070 2.315 1.00 0.00 N ATOM 152 CA ARG A 9 2.354 -5.839 1.729 1.00 0.00 C ATOM 153 C ARG A 9 1.074 -5.655 2.539 1.00 0.00 C ATOM 154 O ARG A 9 0.098 -5.078 2.060 1.00 0.00 O ATOM 155 CB ARG A 9 2.720 -7.325 1.678 1.00 0.00 C ATOM 156 CG ARG A 9 4.203 -7.588 1.475 1.00 0.00 C ATOM 157 CD ARG A 9 4.818 -8.263 2.691 1.00 0.00 C ATOM 158 NE ARG A 9 4.711 -9.718 2.626 1.00 0.00 N ATOM 159 CZ ARG A 9 3.771 -10.418 3.253 1.00 0.00 C ATOM 160 NH1 ARG A 9 2.855 -9.802 3.988 1.00 0.00 N ATOM 161 NH2 ARG A 9 3.746 -11.740 3.143 1.00 0.00 N ATOM 0 H ARG A 9 3.775 -5.432 3.208 1.00 0.00 H new ATOM 0 HA ARG A 9 2.188 -5.477 0.714 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.401 -7.800 2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.163 -7.799 0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.346 -8.217 0.597 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.718 -6.647 1.280 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.868 -7.981 2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.323 -7.904 3.593 1.00 0.00 H new ATOM 0 HE ARG A 9 5.397 -10.226 2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.869 -8.786 4.074 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.136 -10.344 4.467 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.448 -12.218 2.578 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.025 -12.278 3.624 1.00 0.00 H new ATOM 175 N ASN A 10 1.095 -6.154 3.774 1.00 0.00 N ATOM 176 CA ASN A 10 -0.051 -6.052 4.670 1.00 0.00 C ATOM 177 C ASN A 10 -0.487 -4.602 4.840 1.00 0.00 C ATOM 178 O ASN A 10 -1.454 -4.157 4.223 1.00 0.00 O ATOM 179 CB ASN A 10 0.280 -6.655 6.022 1.00 0.00 C ATOM 180 CG ASN A 10 -0.809 -7.574 6.537 1.00 0.00 C ATOM 181 OD1 ASN A 10 -0.579 -8.761 6.768 1.00 0.00 O ATOM 182 ND2 ASN A 10 -2.006 -7.029 6.723 1.00 0.00 N ATOM 0 H ASN A 10 1.899 -6.635 4.177 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.876 -6.608 4.224 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.214 -7.212 5.948 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.443 -5.853 6.742 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.778 -7.599 7.070 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.154 -6.041 6.519 1.00 0.00 H new ATOM 189 N ARG A 11 0.239 -3.871 5.678 1.00 0.00 N ATOM 190 CA ARG A 11 -0.061 -2.466 5.931 1.00 0.00 C ATOM 191 C ARG A 11 0.503 -1.582 4.827 1.00 0.00 C ATOM 192 O ARG A 11 0.898 -0.436 5.128 1.00 0.00 O ATOM 193 CB ARG A 11 0.501 -2.039 7.282 1.00 0.00 C ATOM 194 CG ARG A 11 -0.536 -2.013 8.393 1.00 0.00 C ATOM 195 CD ARG A 11 -1.075 -3.403 8.686 1.00 0.00 C ATOM 196 NE ARG A 11 -0.005 -4.355 8.967 1.00 0.00 N ATOM 197 CZ ARG A 11 -0.107 -5.340 9.854 1.00 0.00 C ATOM 198 NH1 ARG A 11 -1.229 -5.502 10.543 1.00 0.00 N ATOM 199 NH2 ARG A 11 0.912 -6.164 10.053 1.00 0.00 N ATOM 200 OXT ARG A 11 0.544 -2.045 3.669 1.00 0.00 O ATOM 0 H ARG A 11 1.042 -4.229 6.195 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.145 -2.349 5.945 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.305 -2.719 7.563 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.942 -1.047 7.185 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.092 -1.596 9.297 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.358 -1.356 8.109 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.753 -3.357 9.538 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.658 -3.753 7.834 1.00 0.00 H new ATOM 0 HE ARG A 11 0.871 -4.259 8.454 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.016 -4.870 10.393 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.305 -6.258 11.223 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.776 -6.043 9.525 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.832 -6.919 10.734 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 9.818 0.636 0.399 1.00 0.00 N ATOM 216 CA LYS B 12 8.842 0.328 1.477 1.00 0.00 C ATOM 217 C LYS B 12 8.270 1.604 2.079 1.00 0.00 C ATOM 218 O LYS B 12 7.171 1.603 2.632 1.00 0.00 O ATOM 219 CB LYS B 12 9.549 -0.501 2.554 1.00 0.00 C ATOM 220 CG LYS B 12 10.152 0.320 3.682 1.00 0.00 C ATOM 221 CD LYS B 12 11.335 1.151 3.207 1.00 0.00 C ATOM 222 CE LYS B 12 12.480 0.273 2.728 1.00 0.00 C ATOM 223 NZ LYS B 12 12.926 -0.685 3.778 1.00 0.00 N ATOM 0 HA LYS B 12 8.009 -0.237 1.058 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.836 -1.209 2.977 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.339 -1.087 2.084 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.390 0.978 4.100 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.474 -0.345 4.484 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.017 1.808 2.398 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.681 1.790 4.019 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.167 -0.280 1.842 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.319 0.902 2.431 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.851 -1.081 3.516 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 13.006 -0.189 4.689 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.232 -1.455 3.863 1.00 0.00 H new ATOM 239 N LEU B 13 9.022 2.694 1.969 1.00 0.00 N ATOM 240 CA LEU B 13 8.584 3.972 2.509 1.00 0.00 C ATOM 241 C LEU B 13 7.551 4.624 1.596 1.00 0.00 C ATOM 242 O LEU B 13 7.465 5.848 1.499 1.00 0.00 O ATOM 243 CB LEU B 13 9.777 4.902 2.720 1.00 0.00 C ATOM 244 CG LEU B 13 9.872 5.520 4.115 1.00 0.00 C ATOM 245 CD1 LEU B 13 11.046 4.928 4.880 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.999 7.032 4.020 1.00 0.00 C ATOM 0 H LEU B 13 9.934 2.716 1.512 1.00 0.00 H new ATOM 0 HA LEU B 13 8.114 3.788 3.475 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.693 4.345 2.522 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.727 5.705 1.985 1.00 0.00 H new ATOM 0 HG LEU B 13 8.957 5.288 4.660 1.00 0.00 H new ATOM 0 HD11 LEU B 13 11.099 5.379 5.871 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.910 3.851 4.978 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.971 5.129 4.340 1.00 0.00 H new ATOM 0 HD21 LEU B 13 10.065 7.455 5.022 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.897 7.287 3.458 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.125 7.439 3.511 1.00 0.00 H new ATOM 258 N LEU B 14 6.759 3.783 0.946 1.00 0.00 N ATOM 259 CA LEU B 14 5.707 4.235 0.051 1.00 0.00 C ATOM 260 C LEU B 14 4.428 3.464 0.356 1.00 0.00 C ATOM 261 O LEU B 14 3.321 3.971 0.181 1.00 0.00 O ATOM 262 CB LEU B 14 6.131 4.042 -1.412 1.00 0.00 C ATOM 263 CG LEU B 14 5.078 3.420 -2.335 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.122 4.486 -2.850 1.00 0.00 C ATOM 265 CD2 LEU B 14 5.750 2.701 -3.494 1.00 0.00 C ATOM 0 H LEU B 14 6.829 2.768 1.025 1.00 0.00 H new ATOM 0 HA LEU B 14 5.525 5.299 0.205 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.416 5.012 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.021 3.414 -1.433 1.00 0.00 H new ATOM 0 HG LEU B 14 4.503 2.692 -1.763 1.00 0.00 H new ATOM 0 HD11 LEU B 14 3.381 4.025 -3.504 1.00 0.00 H new ATOM 0 HD12 LEU B 14 3.618 4.960 -2.008 1.00 0.00 H new ATOM 0 HD13 LEU B 14 4.681 5.237 -3.408 1.00 0.00 H new ATOM 0 HD21 LEU B 14 4.990 2.264 -4.141 1.00 0.00 H new ATOM 0 HD22 LEU B 14 6.348 3.411 -4.065 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.395 1.912 -3.108 1.00 0.00 H new ATOM 277 N ILE B 15 4.604 2.233 0.827 1.00 0.00 N ATOM 278 CA ILE B 15 3.482 1.374 1.177 1.00 0.00 C ATOM 279 C ILE B 15 3.552 0.949 2.644 1.00 0.00 C ATOM 280 O ILE B 15 2.620 1.174 3.411 1.00 0.00 O ATOM 281 CB ILE B 15 3.433 0.118 0.277 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.496 -0.941 0.864 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.829 -0.458 0.087 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.141 -0.406 1.260 1.00 0.00 C ATOM 0 H ILE B 15 5.519 1.808 0.975 1.00 0.00 H new ATOM 0 HA ILE B 15 2.573 1.954 1.018 1.00 0.00 H new ATOM 0 HB ILE B 15 3.043 0.416 -0.696 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.362 -1.738 0.133 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.970 -1.387 1.739 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.775 -1.341 -0.549 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.470 0.288 -0.383 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.244 -0.734 1.056 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.535 -1.215 1.667 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.263 0.371 2.015 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.645 0.013 0.384 1.00 0.00 H new ATOM 296 N THR B 16 4.662 0.323 3.017 1.00 0.00 N ATOM 297 CA THR B 16 4.871 -0.153 4.383 1.00 0.00 C ATOM 298 C THR B 16 4.423 0.872 5.420 1.00 0.00 C ATOM 299 O THR B 16 3.408 0.711 6.095 1.00 0.00 O ATOM 300 CB THR B 16 6.362 -0.458 4.597 1.00 0.00 C ATOM 301 OG1 THR B 16 6.701 -1.725 4.083 1.00 0.00 O ATOM 302 CG2 THR B 16 6.796 -0.426 6.050 1.00 0.00 C ATOM 0 H THR B 16 5.440 0.131 2.386 1.00 0.00 H new ATOM 0 HA THR B 16 4.270 -1.053 4.513 1.00 0.00 H new ATOM 0 HB THR B 16 6.882 0.339 4.065 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.928 -1.643 3.133 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.860 -0.651 6.117 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.608 0.565 6.464 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.232 -1.168 6.615 1.00 0.00 H new ATOM 310 N ILE B 17 5.242 1.895 5.555 1.00 0.00 N ATOM 311 CA ILE B 17 5.048 2.959 6.525 1.00 0.00 C ATOM 312 C ILE B 17 4.245 4.131 5.972 1.00 0.00 C ATOM 313 O ILE B 17 3.414 4.717 6.665 1.00 0.00 O ATOM 314 CB ILE B 17 6.434 3.479 6.931 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.326 4.728 7.807 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.238 3.763 5.668 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.975 4.417 9.244 1.00 0.00 C ATOM 0 H ILE B 17 6.078 2.015 4.983 1.00 0.00 H new ATOM 0 HA ILE B 17 4.489 2.547 7.365 1.00 0.00 H new ATOM 0 HB ILE B 17 6.943 2.720 7.525 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.273 5.267 7.779 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.569 5.392 7.390 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.226 4.134 5.941 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.342 2.845 5.089 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.722 4.513 5.069 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.914 5.345 9.813 1.00 0.00 H new ATOM 0 HD12 ILE B 17 5.014 3.904 9.281 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.744 3.777 9.676 1.00 0.00 H new ATOM 329 N HIS B 18 4.550 4.494 4.740 1.00 0.00 N ATOM 330 CA HIS B 18 3.927 5.628 4.084 1.00 0.00 C ATOM 331 C HIS B 18 2.410 5.475 3.935 1.00 0.00 C ATOM 332 O HIS B 18 1.708 6.454 3.682 1.00 0.00 O ATOM 333 CB HIS B 18 4.589 5.821 2.721 1.00 0.00 C ATOM 334 CG HIS B 18 3.856 6.745 1.811 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.671 6.394 1.225 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.136 7.999 1.386 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.240 7.390 0.471 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.112 8.378 0.552 1.00 0.00 N ATOM 0 H HIS B 18 5.239 4.009 4.165 1.00 0.00 H new ATOM 0 HA HIS B 18 4.075 6.508 4.710 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.599 6.202 2.871 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.684 4.850 2.235 1.00 0.00 H new ATOM 0 HD1 HIS B 18 2.194 5.501 1.351 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.000 8.590 1.652 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.331 7.395 -0.111 1.00 0.00 H new ATOM 347 N ASP B 19 1.901 4.262 4.078 1.00 0.00 N ATOM 348 CA ASP B 19 0.465 4.034 3.937 1.00 0.00 C ATOM 349 C ASP B 19 -0.310 4.561 5.138 1.00 0.00 C ATOM 350 O ASP B 19 -1.343 5.209 4.978 1.00 0.00 O ATOM 351 CB ASP B 19 0.183 2.554 3.727 1.00 0.00 C ATOM 352 CG ASP B 19 -1.295 2.257 3.565 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.994 3.060 2.914 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.752 1.219 4.089 1.00 0.00 O ATOM 0 H ASP B 19 2.449 3.428 4.289 1.00 0.00 H new ATOM 0 HA ASP B 19 0.126 4.587 3.061 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.718 2.208 2.842 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.572 1.990 4.575 1.00 0.00 H new ATOM 359 N ARG B 20 0.194 4.299 6.339 1.00 0.00 N ATOM 360 CA ARG B 20 -0.467 4.778 7.550 1.00 0.00 C ATOM 361 C ARG B 20 -0.461 6.299 7.567 1.00 0.00 C ATOM 362 O ARG B 20 -1.169 6.935 8.348 1.00 0.00 O ATOM 363 CB ARG B 20 0.223 4.239 8.808 1.00 0.00 C ATOM 364 CG ARG B 20 1.088 3.010 8.568 1.00 0.00 C ATOM 365 CD ARG B 20 2.326 3.021 9.451 1.00 0.00 C ATOM 366 NE ARG B 20 2.000 3.309 10.846 1.00 0.00 N ATOM 367 CZ ARG B 20 2.517 2.647 11.877 1.00 0.00 C ATOM 368 NH1 ARG B 20 3.383 1.663 11.671 1.00 0.00 N ATOM 369 NH2 ARG B 20 2.168 2.968 13.115 1.00 0.00 N ATOM 0 H ARG B 20 1.047 3.764 6.501 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.495 4.415 7.547 1.00 0.00 H new ATOM 0 HB2 ARG B 20 0.843 5.028 9.235 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.538 3.995 9.549 1.00 0.00 H new ATOM 0 HG2 ARG B 20 0.506 2.110 8.766 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.387 2.973 7.520 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.825 2.054 9.387 1.00 0.00 H new ATOM 0 HD3 ARG B 20 3.029 3.768 9.081 1.00 0.00 H new ATOM 0 HE ARG B 20 1.338 4.061 11.040 1.00 0.00 H new ATOM 0 HH11 ARG B 20 3.654 1.413 10.720 1.00 0.00 H new ATOM 0 HH12 ARG B 20 3.778 1.157 12.464 1.00 0.00 H new ATOM 0 HH21 ARG B 20 1.502 3.723 13.278 1.00 0.00 H new ATOM 0 HH22 ARG B 20 2.565 2.459 13.905 1.00 0.00 H new ATOM 383 N LYS B 21 0.349 6.866 6.684 1.00 0.00 N ATOM 384 CA LYS B 21 0.480 8.309 6.553 1.00 0.00 C ATOM 385 C LYS B 21 -0.755 8.911 5.911 1.00 0.00 C ATOM 386 O LYS B 21 -1.411 9.788 6.473 1.00 0.00 O ATOM 387 CB LYS B 21 1.682 8.628 5.679 1.00 0.00 C ATOM 388 CG LYS B 21 3.002 8.351 6.352 1.00 0.00 C ATOM 389 CD LYS B 21 4.165 8.784 5.478 1.00 0.00 C ATOM 390 CE LYS B 21 4.637 10.184 5.835 1.00 0.00 C ATOM 391 NZ LYS B 21 4.669 11.080 4.647 1.00 0.00 N ATOM 0 H LYS B 21 0.934 6.337 6.038 1.00 0.00 H new ATOM 0 HA LYS B 21 0.605 8.732 7.550 1.00 0.00 H new ATOM 0 HB2 LYS B 21 1.620 8.043 4.762 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.643 9.678 5.390 1.00 0.00 H new ATOM 0 HG2 LYS B 21 3.045 8.877 7.306 1.00 0.00 H new ATOM 0 HG3 LYS B 21 3.085 7.287 6.571 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.990 8.080 5.592 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.865 8.756 4.430 1.00 0.00 H new ATOM 0 HE2 LYS B 21 3.976 10.608 6.591 1.00 0.00 H new ATOM 0 HE3 LYS B 21 5.633 10.130 6.276 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 4.996 12.025 4.933 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.319 10.690 3.935 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 3.714 11.153 4.241 1.00 0.00 H new ATOM 405 N GLU B 22 -1.033 8.438 4.707 1.00 0.00 N ATOM 406 CA GLU B 22 -2.161 8.912 3.920 1.00 0.00 C ATOM 407 C GLU B 22 -3.495 8.623 4.600 1.00 0.00 C ATOM 408 O GLU B 22 -3.759 9.088 5.709 1.00 0.00 O ATOM 409 CB GLU B 22 -2.142 8.268 2.531 1.00 0.00 C ATOM 410 CG GLU B 22 -1.467 6.907 2.496 1.00 0.00 C ATOM 411 CD GLU B 22 -1.729 6.158 1.205 1.00 0.00 C ATOM 412 OE1 GLU B 22 -1.002 6.400 0.220 1.00 0.00 O ATOM 413 OE2 GLU B 22 -2.661 5.328 1.182 1.00 0.00 O ATOM 0 H GLU B 22 -0.482 7.713 4.247 1.00 0.00 H new ATOM 0 HA GLU B 22 -2.060 9.993 3.828 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -3.167 8.164 2.175 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -1.630 8.935 1.838 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.392 7.035 2.625 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.820 6.309 3.336 1.00 0.00 H new ATOM 420 N PHE B 23 -4.344 7.879 3.903 1.00 0.00 N ATOM 421 CA PHE B 23 -5.662 7.549 4.397 1.00 0.00 C ATOM 422 C PHE B 23 -5.864 6.037 4.497 1.00 0.00 C ATOM 423 O PHE B 23 -6.912 5.518 4.111 1.00 0.00 O ATOM 424 CB PHE B 23 -6.687 8.162 3.449 1.00 0.00 C ATOM 425 CG PHE B 23 -7.311 9.430 3.963 1.00 0.00 C ATOM 426 CD1 PHE B 23 -8.085 9.425 5.111 1.00 0.00 C ATOM 427 CD2 PHE B 23 -7.121 10.628 3.292 1.00 0.00 C ATOM 428 CE1 PHE B 23 -8.657 10.592 5.582 1.00 0.00 C ATOM 429 CE2 PHE B 23 -7.691 11.797 3.758 1.00 0.00 C ATOM 430 CZ PHE B 23 -8.460 11.779 4.904 1.00 0.00 C ATOM 0 H PHE B 23 -4.134 7.492 2.983 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.782 7.951 5.403 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.206 8.367 2.493 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.474 7.432 3.260 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -8.244 8.499 5.644 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -6.520 10.648 2.395 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -9.258 10.576 6.480 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -7.535 12.724 3.226 1.00 0.00 H new ATOM 0 HZ PHE B 23 -8.907 12.692 5.270 1.00 0.00 H new ATOM 440 N ALA B 24 -4.858 5.329 5.013 1.00 0.00 N ATOM 441 CA ALA B 24 -4.943 3.878 5.155 1.00 0.00 C ATOM 442 C ALA B 24 -6.109 3.472 6.045 1.00 0.00 C ATOM 443 O ALA B 24 -6.467 2.295 6.108 1.00 0.00 O ATOM 444 CB ALA B 24 -3.646 3.311 5.701 1.00 0.00 C ATOM 0 H ALA B 24 -3.980 5.735 5.337 1.00 0.00 H new ATOM 0 HA ALA B 24 -5.115 3.464 4.161 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.734 2.229 5.798 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.829 3.549 5.019 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.441 3.747 6.679 1.00 0.00 H new ATOM 450 N LYS B 25 -6.700 4.451 6.725 1.00 0.00 N ATOM 451 CA LYS B 25 -7.836 4.191 7.603 1.00 0.00 C ATOM 452 C LYS B 25 -8.854 3.311 6.887 1.00 0.00 C ATOM 453 O LYS B 25 -9.256 2.266 7.399 1.00 0.00 O ATOM 454 CB LYS B 25 -8.493 5.501 8.059 1.00 0.00 C ATOM 455 CG LYS B 25 -8.001 6.741 7.322 1.00 0.00 C ATOM 456 CD LYS B 25 -6.703 7.284 7.911 1.00 0.00 C ATOM 457 CE LYS B 25 -6.836 7.587 9.397 1.00 0.00 C ATOM 458 NZ LYS B 25 -5.569 8.114 9.974 1.00 0.00 N ATOM 0 H LYS B 25 -6.412 5.429 6.685 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.473 3.671 8.489 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.572 5.418 7.926 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.313 5.632 9.126 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.848 6.500 6.270 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -8.768 7.514 7.363 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -5.904 6.558 7.759 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.415 8.191 7.380 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.634 8.314 9.549 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -7.126 6.680 9.927 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -5.703 8.307 10.987 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -4.813 7.410 9.853 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -5.305 8.993 9.486 1.00 0.00 H new ATOM 472 N PHE B 26 -9.246 3.728 5.686 1.00 0.00 N ATOM 473 CA PHE B 26 -10.192 2.961 4.885 1.00 0.00 C ATOM 474 C PHE B 26 -9.578 2.575 3.556 1.00 0.00 C ATOM 475 O PHE B 26 -10.287 2.279 2.595 1.00 0.00 O ATOM 476 CB PHE B 26 -11.492 3.731 4.658 1.00 0.00 C ATOM 477 CG PHE B 26 -11.368 5.209 4.866 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.790 6.010 3.896 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.834 5.798 6.029 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.678 7.372 4.083 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.725 7.160 6.222 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.146 7.949 5.248 1.00 0.00 C ATOM 0 H PHE B 26 -8.923 4.591 5.248 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.430 2.055 5.442 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.840 3.545 3.642 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.255 3.342 5.332 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -10.423 5.564 2.983 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.288 5.185 6.794 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -10.225 7.987 3.319 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.092 7.608 7.134 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.059 9.015 5.396 1.00 0.00 H new ATOM 492 N GLU B 27 -8.255 2.560 3.511 1.00 0.00 N ATOM 493 CA GLU B 27 -7.555 2.187 2.299 1.00 0.00 C ATOM 494 C GLU B 27 -7.397 0.683 2.230 1.00 0.00 C ATOM 495 O GLU B 27 -6.628 0.153 1.432 1.00 0.00 O ATOM 496 CB GLU B 27 -6.205 2.872 2.223 1.00 0.00 C ATOM 497 CG GLU B 27 -6.052 3.673 0.957 1.00 0.00 C ATOM 498 CD GLU B 27 -5.016 3.083 0.027 1.00 0.00 C ATOM 499 OE1 GLU B 27 -5.125 1.881 -0.295 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.094 3.820 -0.379 1.00 0.00 O ATOM 0 H GLU B 27 -7.650 2.801 4.296 1.00 0.00 H new ATOM 0 HA GLU B 27 -8.146 2.515 1.444 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -6.082 3.528 3.085 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.415 2.123 2.277 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -7.012 3.723 0.443 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.771 4.696 1.208 1.00 0.00 H new ATOM 507 N GLU B 28 -8.154 0.011 3.074 1.00 0.00 N ATOM 508 CA GLU B 28 -8.157 -1.434 3.131 1.00 0.00 C ATOM 509 C GLU B 28 -9.570 -1.929 2.860 1.00 0.00 C ATOM 510 O GLU B 28 -9.818 -3.128 2.733 1.00 0.00 O ATOM 511 CB GLU B 28 -7.658 -1.901 4.498 1.00 0.00 C ATOM 512 CG GLU B 28 -6.149 -1.816 4.648 1.00 0.00 C ATOM 513 CD GLU B 28 -5.431 -2.993 4.019 1.00 0.00 C ATOM 514 OE1 GLU B 28 -5.967 -4.120 4.084 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.332 -2.791 3.461 1.00 0.00 O ATOM 0 H GLU B 28 -8.786 0.455 3.741 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.487 -1.845 2.376 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.128 -1.297 5.274 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.975 -2.931 4.660 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.794 -0.893 4.190 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.896 -1.765 5.707 1.00 0.00 H new ATOM 522 N GLU B 29 -10.492 -0.968 2.774 1.00 0.00 N ATOM 523 CA GLU B 29 -11.897 -1.254 2.520 1.00 0.00 C ATOM 524 C GLU B 29 -12.387 -0.562 1.247 1.00 0.00 C ATOM 525 O GLU B 29 -12.906 -1.211 0.339 1.00 0.00 O ATOM 526 CB GLU B 29 -12.748 -0.794 3.708 1.00 0.00 C ATOM 527 CG GLU B 29 -12.242 -1.296 5.049 1.00 0.00 C ATOM 528 CD GLU B 29 -13.350 -1.865 5.914 1.00 0.00 C ATOM 529 OE1 GLU B 29 -14.372 -1.172 6.099 1.00 0.00 O ATOM 530 OE2 GLU B 29 -13.194 -3.002 6.406 1.00 0.00 O ATOM 0 H GLU B 29 -10.283 0.025 2.879 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.998 -2.331 2.387 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.775 0.296 3.724 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.773 -1.137 3.564 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.485 -2.063 4.884 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.756 -0.477 5.580 1.00 0.00 H new ATOM 537 N ARG B 30 -12.244 0.763 1.201 1.00 0.00 N ATOM 538 CA ARG B 30 -12.702 1.546 0.055 1.00 0.00 C ATOM 539 C ARG B 30 -11.575 2.323 -0.625 1.00 0.00 C ATOM 540 O ARG B 30 -11.359 2.183 -1.829 1.00 0.00 O ATOM 541 CB ARG B 30 -13.782 2.526 0.498 1.00 0.00 C ATOM 542 CG ARG B 30 -13.970 3.687 -0.462 1.00 0.00 C ATOM 543 CD ARG B 30 -14.562 3.229 -1.786 1.00 0.00 C ATOM 544 NE ARG B 30 -15.895 2.656 -1.620 1.00 0.00 N ATOM 545 CZ ARG B 30 -17.008 3.232 -2.064 1.00 0.00 C ATOM 546 NH1 ARG B 30 -16.950 4.393 -2.704 1.00 0.00 N ATOM 547 NH2 ARG B 30 -18.183 2.647 -1.868 1.00 0.00 N ATOM 0 H ARG B 30 -11.815 1.315 1.944 1.00 0.00 H new ATOM 0 HA ARG B 30 -13.097 0.836 -0.672 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.727 1.992 0.601 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.527 2.916 1.483 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -14.624 4.432 -0.009 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -13.010 4.171 -0.640 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -14.614 4.075 -2.472 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -13.903 2.489 -2.241 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.977 1.762 -1.135 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -16.049 4.847 -2.857 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -17.806 4.832 -3.043 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.233 1.755 -1.376 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -19.036 3.090 -2.209 1.00 0.00 H new ATOM 561 N ALA B 31 -10.889 3.169 0.143 1.00 0.00 N ATOM 562 CA ALA B 31 -9.810 4.001 -0.391 1.00 0.00 C ATOM 563 C ALA B 31 -8.791 3.201 -1.193 1.00 0.00 C ATOM 564 O ALA B 31 -7.892 3.773 -1.807 1.00 0.00 O ATOM 565 CB ALA B 31 -9.107 4.748 0.723 1.00 0.00 C ATOM 0 H ALA B 31 -11.062 3.297 1.140 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.279 4.712 -1.071 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.309 5.360 0.303 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.822 5.388 1.239 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.684 4.034 1.429 1.00 0.00 H new ATOM 571 N ARG B 32 -8.935 1.887 -1.199 1.00 0.00 N ATOM 572 CA ARG B 32 -8.030 1.034 -1.945 1.00 0.00 C ATOM 573 C ARG B 32 -8.625 0.691 -3.291 1.00 0.00 C ATOM 574 O ARG B 32 -7.956 0.780 -4.317 1.00 0.00 O ATOM 575 CB ARG B 32 -7.752 -0.252 -1.191 1.00 0.00 C ATOM 576 CG ARG B 32 -6.359 -0.801 -1.427 1.00 0.00 C ATOM 577 CD ARG B 32 -6.096 -0.969 -2.911 1.00 0.00 C ATOM 578 NE ARG B 32 -6.423 -2.313 -3.381 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.556 -3.320 -3.400 1.00 0.00 C ATOM 580 NH1 ARG B 32 -4.312 -3.140 -2.979 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.933 -4.512 -3.845 1.00 0.00 N ATOM 0 H ARG B 32 -9.670 1.389 -0.696 1.00 0.00 H new ATOM 0 HA ARG B 32 -7.096 1.579 -2.080 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.889 -0.075 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.485 -1.003 -1.486 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.619 -0.128 -0.995 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -6.250 -1.761 -0.922 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.683 -0.239 -3.467 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -5.047 -0.759 -3.118 1.00 0.00 H new ATOM 0 HE ARG B 32 -7.371 -2.489 -3.714 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -4.016 -2.225 -2.638 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.651 -3.916 -2.996 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.888 -4.655 -4.173 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -5.267 -5.285 -3.860 1.00 0.00 H new ATOM 595 N ALA B 33 -9.883 0.288 -3.283 1.00 0.00 N ATOM 596 CA ALA B 33 -10.555 -0.070 -4.516 1.00 0.00 C ATOM 597 C ALA B 33 -10.446 1.064 -5.520 1.00 0.00 C ATOM 598 O ALA B 33 -10.664 0.879 -6.718 1.00 0.00 O ATOM 599 CB ALA B 33 -11.988 -0.454 -4.246 1.00 0.00 C ATOM 0 H ALA B 33 -10.455 0.201 -2.443 1.00 0.00 H new ATOM 0 HA ALA B 33 -10.066 -0.942 -4.951 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -12.476 -0.720 -5.184 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -12.015 -1.308 -3.569 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.510 0.387 -3.790 1.00 0.00 H new ATOM 605 N LYS B 34 -10.046 2.229 -5.022 1.00 0.00 N ATOM 606 CA LYS B 34 -9.830 3.390 -5.868 1.00 0.00 C ATOM 607 C LYS B 34 -8.777 3.022 -6.892 1.00 0.00 C ATOM 608 O LYS B 34 -8.880 3.331 -8.079 1.00 0.00 O ATOM 609 CB LYS B 34 -9.339 4.571 -5.025 1.00 0.00 C ATOM 610 CG LYS B 34 -10.013 4.675 -3.680 1.00 0.00 C ATOM 611 CD LYS B 34 -11.448 5.132 -3.824 1.00 0.00 C ATOM 612 CE LYS B 34 -12.019 5.623 -2.503 1.00 0.00 C ATOM 613 NZ LYS B 34 -12.276 7.088 -2.520 1.00 0.00 N ATOM 0 H LYS B 34 -9.865 2.391 -4.031 1.00 0.00 H new ATOM 0 HA LYS B 34 -10.760 3.681 -6.357 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -8.263 4.478 -4.877 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -9.506 5.495 -5.578 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.985 3.707 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -9.466 5.376 -3.049 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -11.503 5.931 -4.563 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -12.056 4.309 -4.199 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -12.948 5.094 -2.290 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.325 5.386 -1.697 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -12.665 7.383 -1.602 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -11.385 7.595 -2.698 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -12.958 7.312 -3.273 1.00 0.00 H new ATOM 627 N TRP B 35 -7.769 2.334 -6.384 1.00 0.00 N ATOM 628 CA TRP B 35 -6.652 1.855 -7.173 1.00 0.00 C ATOM 629 C TRP B 35 -7.063 0.618 -7.960 1.00 0.00 C ATOM 630 O TRP B 35 -6.603 0.392 -9.080 1.00 0.00 O ATOM 631 CB TRP B 35 -5.492 1.512 -6.240 1.00 0.00 C ATOM 632 CG TRP B 35 -5.418 2.381 -5.026 1.00 0.00 C ATOM 633 CD1 TRP B 35 -5.059 1.978 -3.780 1.00 0.00 C ATOM 634 CD2 TRP B 35 -5.730 3.777 -4.918 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.111 3.026 -2.911 1.00 0.00 N ATOM 636 CE2 TRP B 35 -5.523 4.139 -3.578 1.00 0.00 C ATOM 637 CE3 TRP B 35 -6.161 4.756 -5.816 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -5.731 5.424 -3.111 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -6.373 6.041 -5.351 1.00 0.00 C ATOM 640 CH2 TRP B 35 -6.158 6.365 -4.006 1.00 0.00 C ATOM 0 H TRP B 35 -7.705 2.090 -5.396 1.00 0.00 H new ATOM 0 HA TRP B 35 -6.343 2.630 -7.874 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -5.585 0.472 -5.926 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -4.556 1.595 -6.793 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -4.773 0.971 -3.516 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.878 2.983 -1.919 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -6.326 4.514 -6.855 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.562 5.676 -2.074 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -6.709 6.806 -6.035 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -6.333 7.376 -3.670 1.00 0.00 H new ATOM 651 N ASP B 36 -7.934 -0.178 -7.346 1.00 0.00 N ATOM 652 CA ASP B 36 -8.433 -1.405 -7.955 1.00 0.00 C ATOM 653 C ASP B 36 -8.925 -1.158 -9.377 1.00 0.00 C ATOM 654 O ASP B 36 -9.723 -0.218 -9.572 1.00 0.00 O ATOM 655 CB ASP B 36 -9.562 -1.981 -7.105 1.00 0.00 C ATOM 656 CG ASP B 36 -9.311 -3.422 -6.702 1.00 0.00 C ATOM 657 OD1 ASP B 36 -8.131 -3.796 -6.538 1.00 0.00 O ATOM 658 OD2 ASP B 36 -10.296 -4.176 -6.551 1.00 0.00 O ATOM 659 OXT ASP B 36 -8.509 -1.908 -10.285 1.00 0.00 O ATOM 0 H ASP B 36 -8.312 0.009 -6.417 1.00 0.00 H new ATOM 0 HA ASP B 36 -7.611 -2.119 -8.003 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -9.684 -1.373 -6.209 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -10.498 -1.921 -7.661 1.00 0.00 H new TER 664 ASP B 36