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 -109:sc= -9.63! (180deg=-14.7!) USER MOD Single : A 1 MET N :NH3+ -176:sc= 0.569 (180deg=0.371) USER MOD Single : A 3 LYS NZ :NH3+ 175:sc= -0.0471 (180deg=-0.099) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.1) USER MOD Single : B 12 LYS NZ :NH3+ -164:sc= -0.0581 (180deg=-0.344) USER MOD Single : B 16 THR OG1 : rot 83:sc= -5.3! USER MOD Single : B 18 HIS : no HD1:sc= -3.66! C(o=-3.7!,f=-6.1!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ -147:sc= 0.0733 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.334 -4.801 9.629 1.00 0.00 N ATOM 2 CA MET A 1 13.370 -3.670 9.599 1.00 0.00 C ATOM 3 C MET A 1 12.393 -3.739 10.772 1.00 0.00 C ATOM 4 O MET A 1 12.735 -4.233 11.846 1.00 0.00 O ATOM 5 CB MET A 1 12.625 -3.690 8.266 1.00 0.00 C ATOM 6 CG MET A 1 12.798 -4.972 7.470 1.00 0.00 C ATOM 7 SD MET A 1 12.000 -6.392 8.249 1.00 0.00 S ATOM 8 CE MET A 1 10.469 -5.659 8.823 1.00 0.00 C ATOM 0 H1 MET A 1 15.025 -4.689 8.860 1.00 0.00 H new ATOM 0 H2 MET A 1 14.831 -4.809 10.543 1.00 0.00 H new ATOM 0 H3 MET A 1 13.821 -5.697 9.505 1.00 0.00 H new ATOM 0 HA MET A 1 13.918 -2.733 9.696 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.563 -3.534 8.455 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.967 -2.851 7.660 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.386 -4.832 6.471 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.861 -5.179 7.350 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.488 -5.580 9.910 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.356 -4.665 8.389 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.630 -6.285 8.519 1.00 0.00 H new ATOM 20 N TRP A 2 11.183 -3.220 10.570 1.00 0.00 N ATOM 21 CA TRP A 2 10.170 -3.203 11.624 1.00 0.00 C ATOM 22 C TRP A 2 8.907 -3.963 11.217 1.00 0.00 C ATOM 23 O TRP A 2 8.628 -5.043 11.735 1.00 0.00 O ATOM 24 CB TRP A 2 9.803 -1.755 11.973 1.00 0.00 C ATOM 25 CG TRP A 2 10.666 -0.755 11.292 1.00 0.00 C ATOM 26 CD1 TRP A 2 11.691 -0.016 11.809 1.00 0.00 C ATOM 27 CD2 TRP A 2 10.553 -0.398 9.933 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.224 0.785 10.821 1.00 0.00 N ATOM 29 CE2 TRP A 2 11.532 0.560 9.656 1.00 0.00 C ATOM 30 CE3 TRP A 2 9.704 -0.817 8.926 1.00 0.00 C ATOM 31 CZ2 TRP A 2 11.676 1.109 8.388 1.00 0.00 C ATOM 32 CZ3 TRP A 2 9.839 -0.279 7.678 1.00 0.00 C ATOM 33 CH2 TRP A 2 10.821 0.676 7.410 1.00 0.00 C ATOM 0 H TRP A 2 10.881 -2.806 9.688 1.00 0.00 H new ATOM 0 HA TRP A 2 10.597 -3.702 12.494 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.763 -1.574 11.701 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.879 -1.617 13.052 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.032 -0.053 12.833 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.001 1.435 10.936 1.00 0.00 H new ATOM 0 HE3 TRP A 2 8.945 -1.559 9.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.434 1.850 8.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.176 -0.597 6.887 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.908 1.081 6.413 1.00 0.00 H new ATOM 44 N LYS A 3 8.130 -3.373 10.308 1.00 0.00 N ATOM 45 CA LYS A 3 6.878 -3.977 9.861 1.00 0.00 C ATOM 46 C LYS A 3 6.850 -4.235 8.358 1.00 0.00 C ATOM 47 O LYS A 3 6.168 -5.145 7.895 1.00 0.00 O ATOM 48 CB LYS A 3 5.691 -3.093 10.255 1.00 0.00 C ATOM 49 CG LYS A 3 5.745 -1.685 9.686 1.00 0.00 C ATOM 50 CD LYS A 3 6.817 -0.865 10.360 1.00 0.00 C ATOM 51 CE LYS A 3 6.940 0.518 9.749 1.00 0.00 C ATOM 52 NZ LYS A 3 7.365 1.535 10.749 1.00 0.00 N ATOM 0 H LYS A 3 8.347 -2.479 9.868 1.00 0.00 H new ATOM 0 HA LYS A 3 6.803 -4.944 10.358 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.770 -3.572 9.922 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.644 -3.032 11.342 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.938 -1.730 8.614 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.777 -1.200 9.815 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.590 -0.774 11.422 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.773 -1.383 10.282 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.661 0.490 8.932 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.982 0.811 9.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.518 2.447 10.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.625 1.642 11.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.249 1.228 11.202 1.00 0.00 H new ATOM 66 N VAL A 4 7.582 -3.419 7.614 1.00 0.00 N ATOM 67 CA VAL A 4 7.654 -3.518 6.155 1.00 0.00 C ATOM 68 C VAL A 4 7.664 -4.953 5.667 1.00 0.00 C ATOM 69 O VAL A 4 6.975 -5.281 4.706 1.00 0.00 O ATOM 70 CB VAL A 4 8.917 -2.828 5.647 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.073 -3.193 6.537 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.235 -3.211 4.218 1.00 0.00 C ATOM 0 H VAL A 4 8.147 -2.664 8.003 1.00 0.00 H new ATOM 0 HA VAL A 4 6.760 -3.031 5.766 1.00 0.00 H new ATOM 0 HB VAL A 4 8.745 -1.752 5.669 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.978 -2.702 6.178 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.864 -2.868 7.556 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.216 -4.273 6.523 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.141 -2.697 3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.387 -4.289 4.155 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.406 -2.923 3.571 1.00 0.00 H new ATOM 82 N GLY A 5 8.455 -5.795 6.324 1.00 0.00 N ATOM 83 CA GLY A 5 8.545 -7.187 5.935 1.00 0.00 C ATOM 84 C GLY A 5 7.245 -7.679 5.372 1.00 0.00 C ATOM 85 O GLY A 5 7.208 -8.313 4.318 1.00 0.00 O ATOM 0 H GLY A 5 9.036 -5.535 7.121 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.335 -7.310 5.194 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.822 -7.791 6.799 1.00 0.00 H new ATOM 89 N PHE A 6 6.171 -7.349 6.065 1.00 0.00 N ATOM 90 CA PHE A 6 4.861 -7.714 5.630 1.00 0.00 C ATOM 91 C PHE A 6 4.013 -6.476 5.418 1.00 0.00 C ATOM 92 O PHE A 6 2.886 -6.571 4.957 1.00 0.00 O ATOM 93 CB PHE A 6 4.202 -8.614 6.643 1.00 0.00 C ATOM 94 CG PHE A 6 5.161 -9.314 7.565 1.00 0.00 C ATOM 95 CD1 PHE A 6 5.897 -10.404 7.127 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.329 -8.879 8.871 1.00 0.00 C ATOM 97 CE1 PHE A 6 6.781 -11.047 7.972 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.213 -9.518 9.721 1.00 0.00 C ATOM 99 CZ PHE A 6 6.940 -10.603 9.270 1.00 0.00 C ATOM 0 H PHE A 6 6.195 -6.823 6.939 1.00 0.00 H new ATOM 0 HA PHE A 6 4.951 -8.250 4.685 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.508 -8.022 7.240 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.611 -9.363 6.116 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.778 -10.755 6.113 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.763 -8.031 9.228 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.347 -11.896 7.618 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.335 -9.169 10.736 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.632 -11.103 9.932 1.00 0.00 H new ATOM 109 N PHE A 7 4.551 -5.314 5.777 1.00 0.00 N ATOM 110 CA PHE A 7 3.810 -4.069 5.640 1.00 0.00 C ATOM 111 C PHE A 7 3.897 -3.492 4.242 1.00 0.00 C ATOM 112 O PHE A 7 2.918 -2.962 3.715 1.00 0.00 O ATOM 113 CB PHE A 7 4.305 -3.056 6.659 1.00 0.00 C ATOM 114 CG PHE A 7 3.362 -2.889 7.806 1.00 0.00 C ATOM 115 CD1 PHE A 7 2.975 -3.981 8.558 1.00 0.00 C ATOM 116 CD2 PHE A 7 2.853 -1.645 8.119 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.092 -3.835 9.610 1.00 0.00 C ATOM 118 CE2 PHE A 7 1.967 -1.489 9.163 1.00 0.00 C ATOM 119 CZ PHE A 7 1.585 -2.586 9.911 1.00 0.00 C ATOM 0 H PHE A 7 5.490 -5.211 6.162 1.00 0.00 H new ATOM 0 HA PHE A 7 2.760 -4.295 5.826 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.278 -3.371 7.036 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.449 -2.093 6.169 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.367 -4.959 8.321 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.152 -0.784 7.539 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.799 -4.694 10.195 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.572 -0.511 9.396 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.891 -2.467 10.730 1.00 0.00 H new ATOM 129 N LYS A 8 5.064 -3.603 3.643 1.00 0.00 N ATOM 130 CA LYS A 8 5.282 -3.102 2.300 1.00 0.00 C ATOM 131 C LYS A 8 4.290 -3.747 1.338 1.00 0.00 C ATOM 132 O LYS A 8 4.111 -3.297 0.208 1.00 0.00 O ATOM 133 CB LYS A 8 6.691 -3.457 1.863 1.00 0.00 C ATOM 134 CG LYS A 8 6.836 -4.941 1.616 1.00 0.00 C ATOM 135 CD LYS A 8 8.173 -5.470 2.084 1.00 0.00 C ATOM 136 CE LYS A 8 8.445 -6.842 1.498 1.00 0.00 C ATOM 137 NZ LYS A 8 9.642 -6.841 0.614 1.00 0.00 N ATOM 0 H LYS A 8 5.883 -4.039 4.068 1.00 0.00 H new ATOM 0 HA LYS A 8 5.144 -2.021 2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.940 -2.910 0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.401 -3.143 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.036 -5.473 2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.720 -5.143 0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.965 -4.781 1.790 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.186 -5.525 3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.591 -7.559 2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.575 -7.173 0.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.794 -7.797 0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.493 -6.176 -0.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.477 -6.550 1.161 1.00 0.00 H new ATOM 151 N ARG A 9 3.679 -4.836 1.797 1.00 0.00 N ATOM 152 CA ARG A 9 2.732 -5.587 0.990 1.00 0.00 C ATOM 153 C ARG A 9 1.333 -5.589 1.607 1.00 0.00 C ATOM 154 O ARG A 9 0.333 -5.483 0.896 1.00 0.00 O ATOM 155 CB ARG A 9 3.227 -7.022 0.825 1.00 0.00 C ATOM 156 CG ARG A 9 3.783 -7.630 2.105 1.00 0.00 C ATOM 157 CD ARG A 9 5.245 -8.010 1.946 1.00 0.00 C ATOM 158 NE ARG A 9 5.417 -9.178 1.083 1.00 0.00 N ATOM 159 CZ ARG A 9 5.879 -10.349 1.509 1.00 0.00 C ATOM 160 NH1 ARG A 9 6.213 -10.513 2.782 1.00 0.00 N ATOM 161 NH2 ARG A 9 6.007 -11.362 0.662 1.00 0.00 N ATOM 0 H ARG A 9 3.827 -5.217 2.731 1.00 0.00 H new ATOM 0 HA ARG A 9 2.662 -5.101 0.017 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.405 -7.641 0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.001 -7.044 0.057 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.677 -6.919 2.924 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.203 -8.513 2.373 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.795 -7.167 1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.674 -8.217 2.926 1.00 0.00 H new ATOM 0 HE ARG A 9 5.168 -9.089 0.098 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.116 -9.739 3.439 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.567 -11.414 3.104 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.751 -11.243 -0.318 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.362 -12.260 0.991 1.00 0.00 H new ATOM 175 N ASN A 10 1.269 -5.722 2.929 1.00 0.00 N ATOM 176 CA ASN A 10 -0.010 -5.753 3.635 1.00 0.00 C ATOM 177 C ASN A 10 -0.613 -4.362 3.778 1.00 0.00 C ATOM 178 O ASN A 10 -1.603 -4.034 3.124 1.00 0.00 O ATOM 179 CB ASN A 10 0.151 -6.382 5.009 1.00 0.00 C ATOM 180 CG ASN A 10 -1.040 -7.232 5.405 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.646 -7.901 4.567 1.00 0.00 O ATOM 182 ND2 ASN A 10 -1.381 -7.212 6.688 1.00 0.00 N ATOM 0 H ASN A 10 2.086 -5.810 3.533 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.690 -6.358 3.036 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.051 -6.997 5.020 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.294 -5.595 5.750 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.173 -7.766 7.014 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.851 -6.643 7.348 1.00 0.00 H new ATOM 189 N ARG A 11 -0.015 -3.556 4.648 1.00 0.00 N ATOM 190 CA ARG A 11 -0.492 -2.202 4.897 1.00 0.00 C ATOM 191 C ARG A 11 -0.389 -1.337 3.645 1.00 0.00 C ATOM 192 O ARG A 11 0.540 -0.505 3.580 1.00 0.00 O ATOM 193 CB ARG A 11 0.298 -1.569 6.035 1.00 0.00 C ATOM 194 CG ARG A 11 -0.551 -0.730 6.976 1.00 0.00 C ATOM 195 CD ARG A 11 -1.582 -1.580 7.702 1.00 0.00 C ATOM 196 NE ARG A 11 -1.016 -2.836 8.184 1.00 0.00 N ATOM 197 CZ ARG A 11 -1.664 -3.683 8.979 1.00 0.00 C ATOM 198 NH1 ARG A 11 -2.899 -3.410 9.379 1.00 0.00 N ATOM 199 NH2 ARG A 11 -1.076 -4.804 9.374 1.00 0.00 N ATOM 200 OXT ARG A 11 -1.237 -1.495 2.744 1.00 0.00 O ATOM 0 H ARG A 11 0.805 -3.819 5.195 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.543 -2.263 5.178 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.788 -2.357 6.607 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.085 -0.943 5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.092 -0.235 7.704 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.056 0.054 6.411 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.986 -1.018 8.544 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.414 -1.792 7.031 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.068 -3.078 7.894 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.354 -2.549 9.077 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.393 -4.061 9.989 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.127 -5.017 9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.573 -5.453 9.984 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 10.140 1.004 0.939 1.00 0.00 N ATOM 216 CA LYS B 12 9.081 0.591 1.897 1.00 0.00 C ATOM 217 C LYS B 12 8.411 1.803 2.533 1.00 0.00 C ATOM 218 O LYS B 12 7.258 1.734 2.958 1.00 0.00 O ATOM 219 CB LYS B 12 9.718 -0.295 2.971 1.00 0.00 C ATOM 220 CG LYS B 12 10.202 0.466 4.196 1.00 0.00 C ATOM 221 CD LYS B 12 11.424 1.315 3.878 1.00 0.00 C ATOM 222 CE LYS B 12 12.613 0.453 3.483 1.00 0.00 C ATOM 223 NZ LYS B 12 12.969 -0.520 4.551 1.00 0.00 N ATOM 0 HA LYS B 12 8.308 0.036 1.365 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.992 -1.045 3.286 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.560 -0.830 2.533 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.401 1.104 4.569 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.444 -0.239 4.991 1.00 0.00 H new ATOM 0 HD2 LYS B 12 11.188 2.005 3.068 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.684 1.920 4.747 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.382 -0.085 2.563 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.471 1.092 3.272 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.923 -0.894 4.375 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.949 -0.044 5.475 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.284 -1.303 4.550 1.00 0.00 H new ATOM 239 N LEU B 13 9.136 2.916 2.593 1.00 0.00 N ATOM 240 CA LEU B 13 8.599 4.138 3.174 1.00 0.00 C ATOM 241 C LEU B 13 7.668 4.832 2.187 1.00 0.00 C ATOM 242 O LEU B 13 7.553 6.058 2.168 1.00 0.00 O ATOM 243 CB LEU B 13 9.727 5.078 3.599 1.00 0.00 C ATOM 244 CG LEU B 13 9.512 5.777 4.943 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.428 5.186 6.003 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.742 7.275 4.811 1.00 0.00 C ATOM 0 H LEU B 13 10.092 2.995 2.248 1.00 0.00 H new ATOM 0 HA LEU B 13 8.026 3.871 4.062 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.656 4.509 3.646 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.857 5.837 2.828 1.00 0.00 H new ATOM 0 HG LEU B 13 8.479 5.616 5.253 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.262 5.695 6.952 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.213 4.124 6.118 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.467 5.315 5.699 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.584 7.754 5.777 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.763 7.458 4.478 1.00 0.00 H new ATOM 0 HD23 LEU B 13 9.043 7.688 4.083 1.00 0.00 H new ATOM 258 N LEU B 14 6.999 4.021 1.379 1.00 0.00 N ATOM 259 CA LEU B 14 6.056 4.508 0.385 1.00 0.00 C ATOM 260 C LEU B 14 4.757 3.716 0.495 1.00 0.00 C ATOM 261 O LEU B 14 3.674 4.224 0.204 1.00 0.00 O ATOM 262 CB LEU B 14 6.654 4.386 -1.024 1.00 0.00 C ATOM 263 CG LEU B 14 5.736 3.774 -2.086 1.00 0.00 C ATOM 264 CD1 LEU B 14 4.778 4.821 -2.634 1.00 0.00 C ATOM 265 CD2 LEU B 14 6.558 3.162 -3.209 1.00 0.00 C ATOM 0 H LEU B 14 7.096 3.006 1.395 1.00 0.00 H new ATOM 0 HA LEU B 14 5.846 5.562 0.568 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.954 5.379 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU B 14 7.560 3.783 -0.963 1.00 0.00 H new ATOM 0 HG LEU B 14 5.148 2.984 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU B 14 4.134 4.367 -3.387 1.00 0.00 H new ATOM 0 HD12 LEU B 14 4.166 5.214 -1.822 1.00 0.00 H new ATOM 0 HD13 LEU B 14 5.347 5.634 -3.086 1.00 0.00 H new ATOM 0 HD21 LEU B 14 5.891 2.731 -3.955 1.00 0.00 H new ATOM 0 HD22 LEU B 14 7.172 3.934 -3.673 1.00 0.00 H new ATOM 0 HD23 LEU B 14 7.202 2.381 -2.805 1.00 0.00 H new ATOM 277 N ILE B 15 4.885 2.463 0.925 1.00 0.00 N ATOM 278 CA ILE B 15 3.736 1.585 1.088 1.00 0.00 C ATOM 279 C ILE B 15 3.619 1.079 2.528 1.00 0.00 C ATOM 280 O ILE B 15 2.582 1.237 3.167 1.00 0.00 O ATOM 281 CB ILE B 15 3.816 0.384 0.120 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.856 -0.729 0.542 1.00 0.00 C ATOM 283 CG2 ILE B 15 5.242 -0.144 0.044 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.444 -0.255 0.778 1.00 0.00 C ATOM 0 H ILE B 15 5.778 2.034 1.167 1.00 0.00 H new ATOM 0 HA ILE B 15 2.848 2.171 0.853 1.00 0.00 H new ATOM 0 HB ILE B 15 3.518 0.729 -0.870 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.847 -1.500 -0.228 1.00 0.00 H new ATOM 0 HG13 ILE B 15 3.231 -1.194 1.454 1.00 0.00 H new ATOM 0 HG21 ILE B 15 5.281 -0.990 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.903 0.645 -0.315 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.564 -0.465 1.034 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.821 -1.099 1.074 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.439 0.494 1.570 1.00 0.00 H new ATOM 0 HD13 ILE B 15 1.049 0.183 -0.139 1.00 0.00 H new ATOM 296 N THR B 16 4.682 0.459 3.021 1.00 0.00 N ATOM 297 CA THR B 16 4.708 -0.091 4.376 1.00 0.00 C ATOM 298 C THR B 16 4.105 0.867 5.395 1.00 0.00 C ATOM 299 O THR B 16 3.021 0.646 5.934 1.00 0.00 O ATOM 300 CB THR B 16 6.157 -0.377 4.791 1.00 0.00 C ATOM 301 OG1 THR B 16 6.622 -1.579 4.221 1.00 0.00 O ATOM 302 CG2 THR B 16 6.355 -0.472 6.296 1.00 0.00 C ATOM 0 H THR B 16 5.548 0.322 2.499 1.00 0.00 H new ATOM 0 HA THR B 16 4.115 -1.005 4.361 1.00 0.00 H new ATOM 0 HB THR B 16 6.725 0.477 4.422 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.930 -1.410 3.306 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.404 -0.676 6.513 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.065 0.470 6.761 1.00 0.00 H new ATOM 0 HG23 THR B 16 5.739 -1.278 6.694 1.00 0.00 H new ATOM 310 N ILE B 17 4.876 1.894 5.679 1.00 0.00 N ATOM 311 CA ILE B 17 4.546 2.900 6.669 1.00 0.00 C ATOM 312 C ILE B 17 3.853 4.111 6.063 1.00 0.00 C ATOM 313 O ILE B 17 2.929 4.676 6.650 1.00 0.00 O ATOM 314 CB ILE B 17 5.855 3.367 7.312 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.620 4.564 8.233 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.852 3.701 6.207 1.00 0.00 C ATOM 317 CD1 ILE B 17 4.990 4.181 9.552 1.00 0.00 C ATOM 0 H ILE B 17 5.771 2.058 5.218 1.00 0.00 H new ATOM 0 HA ILE B 17 3.861 2.456 7.391 1.00 0.00 H new ATOM 0 HB ILE B 17 6.262 2.568 7.933 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.571 5.062 8.422 1.00 0.00 H new ATOM 0 HG13 ILE B 17 4.978 5.285 7.726 1.00 0.00 H new ATOM 0 HG21 ILE B 17 7.789 4.035 6.652 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.034 2.814 5.601 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.446 4.493 5.578 1.00 0.00 H new ATOM 0 HD11 ILE B 17 4.849 5.074 10.161 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.024 3.709 9.371 1.00 0.00 H new ATOM 0 HD13 ILE B 17 5.642 3.483 10.077 1.00 0.00 H new ATOM 329 N HIS B 18 4.339 4.523 4.906 1.00 0.00 N ATOM 330 CA HIS B 18 3.817 5.688 4.220 1.00 0.00 C ATOM 331 C HIS B 18 2.328 5.548 3.915 1.00 0.00 C ATOM 332 O HIS B 18 1.633 6.540 3.699 1.00 0.00 O ATOM 333 CB HIS B 18 4.625 5.911 2.942 1.00 0.00 C ATOM 334 CG HIS B 18 3.990 6.851 1.976 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.820 6.551 1.338 1.00 0.00 N ATOM 336 CD2 HIS B 18 4.363 8.076 1.534 1.00 0.00 C ATOM 337 CE1 HIS B 18 2.484 7.548 0.535 1.00 0.00 C ATOM 338 NE2 HIS B 18 3.407 8.487 0.638 1.00 0.00 N ATOM 0 H HIS B 18 5.105 4.060 4.417 1.00 0.00 H new ATOM 0 HA HIS B 18 3.917 6.556 4.872 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.610 6.293 3.210 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.779 4.951 2.450 1.00 0.00 H new ATOM 0 HD2 HIS B 18 5.245 8.625 1.830 1.00 0.00 H new ATOM 0 HE1 HIS B 18 1.608 7.587 -0.095 1.00 0.00 H new ATOM 0 HE2 HIS B 18 3.409 9.374 0.134 1.00 0.00 H new ATOM 347 N ASP B 19 1.831 4.321 3.911 1.00 0.00 N ATOM 348 CA ASP B 19 0.418 4.093 3.650 1.00 0.00 C ATOM 349 C ASP B 19 -0.405 4.600 4.822 1.00 0.00 C ATOM 350 O ASP B 19 -1.369 5.344 4.645 1.00 0.00 O ATOM 351 CB ASP B 19 0.157 2.614 3.405 1.00 0.00 C ATOM 352 CG ASP B 19 -1.316 2.299 3.225 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.975 2.983 2.414 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.810 1.369 3.896 1.00 0.00 O ATOM 0 H ASP B 19 2.377 3.477 4.083 1.00 0.00 H new ATOM 0 HA ASP B 19 0.125 4.640 2.754 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.703 2.296 2.517 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.547 2.037 4.243 1.00 0.00 H new ATOM 359 N ARG B 20 0.008 4.223 6.026 1.00 0.00 N ATOM 360 CA ARG B 20 -0.664 4.671 7.235 1.00 0.00 C ATOM 361 C ARG B 20 -0.475 6.173 7.383 1.00 0.00 C ATOM 362 O ARG B 20 -1.132 6.830 8.190 1.00 0.00 O ATOM 363 CB ARG B 20 -0.093 3.947 8.455 1.00 0.00 C ATOM 364 CG ARG B 20 0.020 2.444 8.270 1.00 0.00 C ATOM 365 CD ARG B 20 0.627 1.781 9.495 1.00 0.00 C ATOM 366 NE ARG B 20 2.057 1.555 9.348 1.00 0.00 N ATOM 367 CZ ARG B 20 2.891 1.474 10.377 1.00 0.00 C ATOM 368 NH1 ARG B 20 2.434 1.573 11.618 1.00 0.00 N ATOM 369 NH2 ARG B 20 4.181 1.289 10.166 1.00 0.00 N ATOM 0 H ARG B 20 0.805 3.608 6.189 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.728 4.443 7.165 1.00 0.00 H new ATOM 0 HB2 ARG B 20 0.894 4.353 8.679 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.726 4.152 9.318 1.00 0.00 H new ATOM 0 HG2 ARG B 20 -0.967 2.024 8.078 1.00 0.00 H new ATOM 0 HG3 ARG B 20 0.634 2.228 7.395 1.00 0.00 H new ATOM 0 HD2 ARG B 20 0.448 2.406 10.370 1.00 0.00 H new ATOM 0 HD3 ARG B 20 0.127 0.829 9.676 1.00 0.00 H new ATOM 0 HE ARG B 20 2.437 1.454 8.407 1.00 0.00 H new ATOM 0 HH11 ARG B 20 1.437 1.712 11.785 1.00 0.00 H new ATOM 0 HH12 ARG B 20 3.079 1.510 12.406 1.00 0.00 H new ATOM 0 HH21 ARG B 20 4.535 1.209 9.213 1.00 0.00 H new ATOM 0 HH22 ARG B 20 4.823 1.227 10.956 1.00 0.00 H new ATOM 383 N LYS B 21 0.438 6.694 6.577 1.00 0.00 N ATOM 384 CA LYS B 21 0.762 8.110 6.560 1.00 0.00 C ATOM 385 C LYS B 21 -0.273 8.890 5.758 1.00 0.00 C ATOM 386 O LYS B 21 -0.721 9.959 6.173 1.00 0.00 O ATOM 387 CB LYS B 21 2.143 8.294 5.937 1.00 0.00 C ATOM 388 CG LYS B 21 2.484 9.738 5.611 1.00 0.00 C ATOM 389 CD LYS B 21 3.428 9.836 4.423 1.00 0.00 C ATOM 390 CE LYS B 21 4.823 9.342 4.773 1.00 0.00 C ATOM 391 NZ LYS B 21 5.719 10.455 5.191 1.00 0.00 N ATOM 0 H LYS B 21 0.978 6.141 5.912 1.00 0.00 H new ATOM 0 HA LYS B 21 0.759 8.489 7.582 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.895 7.899 6.620 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.200 7.702 5.023 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.568 10.289 5.395 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.942 10.209 6.480 1.00 0.00 H new ATOM 0 HD2 LYS B 21 3.032 9.250 3.594 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.482 10.871 4.085 1.00 0.00 H new ATOM 0 HE2 LYS B 21 4.757 8.608 5.576 1.00 0.00 H new ATOM 0 HE3 LYS B 21 5.255 8.833 3.911 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 6.660 10.076 5.421 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.803 11.143 4.416 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.321 10.925 6.029 1.00 0.00 H new ATOM 405 N GLU B 22 -0.636 8.348 4.599 1.00 0.00 N ATOM 406 CA GLU B 22 -1.605 8.990 3.724 1.00 0.00 C ATOM 407 C GLU B 22 -3.035 8.778 4.225 1.00 0.00 C ATOM 408 O GLU B 22 -3.425 9.326 5.256 1.00 0.00 O ATOM 409 CB GLU B 22 -1.450 8.469 2.290 1.00 0.00 C ATOM 410 CG GLU B 22 -1.320 6.955 2.194 1.00 0.00 C ATOM 411 CD GLU B 22 -1.786 6.410 0.856 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.289 7.204 0.032 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.648 5.189 0.633 1.00 0.00 O ATOM 0 H GLU B 22 -0.271 7.463 4.246 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.410 10.062 3.731 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.311 8.788 1.703 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.570 8.929 1.840 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.279 6.673 2.354 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.901 6.493 2.992 1.00 0.00 H new ATOM 420 N PHE B 23 -3.815 7.997 3.484 1.00 0.00 N ATOM 421 CA PHE B 23 -5.203 7.736 3.848 1.00 0.00 C ATOM 422 C PHE B 23 -5.470 6.242 4.041 1.00 0.00 C ATOM 423 O PHE B 23 -6.456 5.710 3.532 1.00 0.00 O ATOM 424 CB PHE B 23 -6.132 8.302 2.776 1.00 0.00 C ATOM 425 CG PHE B 23 -6.463 9.755 2.976 1.00 0.00 C ATOM 426 CD1 PHE B 23 -7.143 10.176 4.108 1.00 0.00 C ATOM 427 CD2 PHE B 23 -6.094 10.701 2.032 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.447 11.510 4.296 1.00 0.00 C ATOM 429 CE2 PHE B 23 -6.397 12.037 2.214 1.00 0.00 C ATOM 430 CZ PHE B 23 -7.075 12.442 3.347 1.00 0.00 C ATOM 0 H PHE B 23 -3.509 7.534 2.628 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.398 8.229 4.801 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.666 8.175 1.799 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.057 7.725 2.766 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -7.439 9.452 4.852 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -5.564 10.390 1.144 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -7.975 11.824 5.184 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -6.104 12.764 1.471 1.00 0.00 H new ATOM 0 HZ PHE B 23 -7.314 13.485 3.491 1.00 0.00 H new ATOM 440 N ALA B 24 -4.591 5.573 4.781 1.00 0.00 N ATOM 441 CA ALA B 24 -4.742 4.145 5.039 1.00 0.00 C ATOM 442 C ALA B 24 -5.929 3.869 5.956 1.00 0.00 C ATOM 443 O ALA B 24 -6.255 2.713 6.229 1.00 0.00 O ATOM 444 CB ALA B 24 -3.470 3.575 5.645 1.00 0.00 C ATOM 0 H ALA B 24 -3.769 5.996 5.212 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.930 3.654 4.084 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.601 2.509 5.831 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.640 3.724 4.955 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.255 4.083 6.585 1.00 0.00 H new ATOM 450 N LYS B 25 -6.567 4.935 6.428 1.00 0.00 N ATOM 451 CA LYS B 25 -7.720 4.807 7.316 1.00 0.00 C ATOM 452 C LYS B 25 -8.779 3.904 6.696 1.00 0.00 C ATOM 453 O LYS B 25 -9.402 3.095 7.386 1.00 0.00 O ATOM 454 CB LYS B 25 -8.332 6.180 7.634 1.00 0.00 C ATOM 455 CG LYS B 25 -7.661 7.345 6.923 1.00 0.00 C ATOM 456 CD LYS B 25 -6.423 7.812 7.672 1.00 0.00 C ATOM 457 CE LYS B 25 -6.190 9.304 7.490 1.00 0.00 C ATOM 458 NZ LYS B 25 -4.894 9.739 8.079 1.00 0.00 N ATOM 0 H LYS B 25 -6.306 5.897 6.211 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.370 4.360 8.246 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.388 6.165 7.365 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.280 6.348 8.710 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.385 7.046 5.912 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -8.366 8.171 6.830 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.532 7.587 8.733 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -5.552 7.261 7.317 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -6.206 9.547 6.428 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -7.005 9.858 7.956 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -4.987 10.708 8.445 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -4.633 9.099 8.856 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -4.155 9.715 7.348 1.00 0.00 H new ATOM 472 N PHE B 26 -8.978 4.044 5.389 1.00 0.00 N ATOM 473 CA PHE B 26 -9.960 3.237 4.673 1.00 0.00 C ATOM 474 C PHE B 26 -9.304 2.422 3.574 1.00 0.00 C ATOM 475 O PHE B 26 -9.978 1.715 2.828 1.00 0.00 O ATOM 476 CB PHE B 26 -11.063 4.118 4.084 1.00 0.00 C ATOM 477 CG PHE B 26 -10.805 5.587 4.244 1.00 0.00 C ATOM 478 CD1 PHE B 26 -9.838 6.216 3.480 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.522 6.335 5.159 1.00 0.00 C ATOM 480 CE1 PHE B 26 -9.592 7.563 3.623 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.281 7.685 5.309 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.314 8.303 4.540 1.00 0.00 C ATOM 0 H PHE B 26 -8.472 4.709 4.804 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.406 2.549 5.391 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.172 3.890 3.024 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.010 3.869 4.563 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.269 5.643 2.763 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.279 5.857 5.763 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -8.835 8.041 3.019 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -11.848 8.258 6.027 1.00 0.00 H new ATOM 0 HZ PHE B 26 -10.123 9.360 4.655 1.00 0.00 H new ATOM 492 N GLU B 27 -7.983 2.514 3.482 1.00 0.00 N ATOM 493 CA GLU B 27 -7.245 1.769 2.475 1.00 0.00 C ATOM 494 C GLU B 27 -7.180 0.297 2.852 1.00 0.00 C ATOM 495 O GLU B 27 -6.500 -0.501 2.211 1.00 0.00 O ATOM 496 CB GLU B 27 -5.850 2.347 2.300 1.00 0.00 C ATOM 497 CG GLU B 27 -5.780 3.391 1.205 1.00 0.00 C ATOM 498 CD GLU B 27 -4.497 3.303 0.402 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.901 2.206 0.351 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.084 4.333 -0.171 1.00 0.00 O ATOM 0 H GLU B 27 -7.405 3.094 4.090 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.768 1.856 1.522 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.525 2.792 3.241 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.154 1.540 2.072 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.632 3.270 0.537 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.861 4.384 1.648 1.00 0.00 H new ATOM 507 N GLU B 28 -7.923 -0.048 3.891 1.00 0.00 N ATOM 508 CA GLU B 28 -8.010 -1.414 4.366 1.00 0.00 C ATOM 509 C GLU B 28 -9.464 -1.852 4.283 1.00 0.00 C ATOM 510 O GLU B 28 -9.818 -2.987 4.602 1.00 0.00 O ATOM 511 CB GLU B 28 -7.493 -1.514 5.801 1.00 0.00 C ATOM 512 CG GLU B 28 -6.007 -1.217 5.926 1.00 0.00 C ATOM 513 CD GLU B 28 -5.161 -2.477 5.954 1.00 0.00 C ATOM 514 OE1 GLU B 28 -5.503 -3.405 6.717 1.00 0.00 O ATOM 515 OE2 GLU B 28 -4.158 -2.535 5.213 1.00 0.00 O ATOM 0 H GLU B 28 -8.483 0.614 4.428 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.392 -2.067 3.750 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.050 -0.819 6.430 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -7.690 -2.516 6.182 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -5.694 -0.592 5.090 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -5.830 -0.644 6.836 1.00 0.00 H new ATOM 522 N GLU B 29 -10.299 -0.911 3.839 1.00 0.00 N ATOM 523 CA GLU B 29 -11.727 -1.137 3.685 1.00 0.00 C ATOM 524 C GLU B 29 -12.160 -0.918 2.235 1.00 0.00 C ATOM 525 O GLU B 29 -12.415 -1.874 1.503 1.00 0.00 O ATOM 526 CB GLU B 29 -12.509 -0.198 4.606 1.00 0.00 C ATOM 527 CG GLU B 29 -12.386 -0.553 6.078 1.00 0.00 C ATOM 528 CD GLU B 29 -13.519 0.011 6.912 1.00 0.00 C ATOM 529 OE1 GLU B 29 -14.687 -0.343 6.643 1.00 0.00 O ATOM 530 OE2 GLU B 29 -13.240 0.806 7.834 1.00 0.00 O ATOM 0 H GLU B 29 -9.999 0.028 3.577 1.00 0.00 H new ATOM 0 HA GLU B 29 -11.940 -2.171 3.958 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.156 0.822 4.456 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.561 -0.217 4.322 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -12.366 -1.637 6.186 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -11.437 -0.177 6.460 1.00 0.00 H new ATOM 537 N ARG B 30 -12.255 0.351 1.833 1.00 0.00 N ATOM 538 CA ARG B 30 -12.674 0.696 0.477 1.00 0.00 C ATOM 539 C ARG B 30 -11.614 1.510 -0.270 1.00 0.00 C ATOM 540 O ARG B 30 -11.447 1.355 -1.480 1.00 0.00 O ATOM 541 CB ARG B 30 -13.985 1.480 0.521 1.00 0.00 C ATOM 542 CG ARG B 30 -13.791 2.978 0.673 1.00 0.00 C ATOM 543 CD ARG B 30 -14.327 3.731 -0.533 1.00 0.00 C ATOM 544 NE ARG B 30 -15.776 3.587 -0.666 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.628 4.606 -0.617 1.00 0.00 C ATOM 546 NH1 ARG B 30 -16.181 5.843 -0.442 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.929 4.388 -0.744 1.00 0.00 N ATOM 0 H ARG B 30 -12.048 1.154 2.427 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.814 -0.239 -0.066 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.546 1.285 -0.393 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -14.590 1.114 1.351 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -14.298 3.323 1.574 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.731 3.198 0.800 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -14.074 4.787 -0.443 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -13.841 3.362 -1.436 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.155 2.650 -0.804 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -15.180 6.015 -0.345 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.838 6.622 -0.405 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.276 3.438 -0.879 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.583 5.170 -0.706 1.00 0.00 H new ATOM 561 N ALA B 31 -10.920 2.394 0.447 1.00 0.00 N ATOM 562 CA ALA B 31 -9.902 3.246 -0.165 1.00 0.00 C ATOM 563 C ALA B 31 -8.815 2.435 -0.849 1.00 0.00 C ATOM 564 O ALA B 31 -7.922 2.996 -1.480 1.00 0.00 O ATOM 565 CB ALA B 31 -9.275 4.167 0.863 1.00 0.00 C ATOM 0 H ALA B 31 -11.044 2.538 1.449 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.409 3.843 -0.923 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.521 4.790 0.382 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -10.045 4.802 1.300 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.807 3.572 1.647 1.00 0.00 H new ATOM 571 N ARG B 32 -8.886 1.121 -0.728 1.00 0.00 N ATOM 572 CA ARG B 32 -7.896 0.258 -1.348 1.00 0.00 C ATOM 573 C ARG B 32 -8.381 -0.256 -2.681 1.00 0.00 C ATOM 574 O ARG B 32 -7.653 -0.219 -3.668 1.00 0.00 O ATOM 575 CB ARG B 32 -7.574 -0.922 -0.456 1.00 0.00 C ATOM 576 CG ARG B 32 -6.144 -1.396 -0.598 1.00 0.00 C ATOM 577 CD ARG B 32 -5.873 -1.844 -2.020 1.00 0.00 C ATOM 578 NE ARG B 32 -6.257 -3.235 -2.244 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.545 -4.275 -1.820 1.00 0.00 C ATOM 580 NH1 ARG B 32 -4.414 -4.082 -1.153 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.962 -5.510 -2.065 1.00 0.00 N ATOM 0 H ARG B 32 -9.614 0.630 -0.209 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.997 0.856 -1.499 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.759 -0.647 0.582 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.249 -1.744 -0.693 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.459 -0.592 -0.327 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.957 -2.220 0.091 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.419 -1.202 -2.711 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -4.813 -1.722 -2.242 1.00 0.00 H new ATOM 0 HE ARG B 32 -7.120 -3.419 -2.755 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -4.089 -3.134 -0.964 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.870 -4.882 -0.829 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -6.830 -5.663 -2.579 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -5.415 -6.307 -1.739 1.00 0.00 H new ATOM 595 N ALA B 33 -9.606 -0.751 -2.708 1.00 0.00 N ATOM 596 CA ALA B 33 -10.162 -1.278 -3.941 1.00 0.00 C ATOM 597 C ALA B 33 -10.006 -0.268 -5.067 1.00 0.00 C ATOM 598 O ALA B 33 -10.135 -0.600 -6.246 1.00 0.00 O ATOM 599 CB ALA B 33 -11.599 -1.690 -3.745 1.00 0.00 C ATOM 0 H ALA B 33 -10.228 -0.799 -1.901 1.00 0.00 H new ATOM 0 HA ALA B 33 -9.607 -2.173 -4.224 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -11.996 -2.082 -4.681 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -11.655 -2.461 -2.976 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.186 -0.826 -3.436 1.00 0.00 H new ATOM 605 N LYS B 34 -9.668 0.958 -4.684 1.00 0.00 N ATOM 606 CA LYS B 34 -9.418 2.021 -5.638 1.00 0.00 C ATOM 607 C LYS B 34 -8.248 1.603 -6.509 1.00 0.00 C ATOM 608 O LYS B 34 -8.279 1.703 -7.735 1.00 0.00 O ATOM 609 CB LYS B 34 -9.083 3.312 -4.886 1.00 0.00 C ATOM 610 CG LYS B 34 -9.930 3.513 -3.650 1.00 0.00 C ATOM 611 CD LYS B 34 -9.736 4.901 -3.064 1.00 0.00 C ATOM 612 CE LYS B 34 -11.063 5.536 -2.680 1.00 0.00 C ATOM 613 NZ LYS B 34 -11.237 6.877 -3.302 1.00 0.00 N ATOM 0 H LYS B 34 -9.561 1.237 -3.709 1.00 0.00 H new ATOM 0 HA LYS B 34 -10.298 2.199 -6.257 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -8.031 3.297 -4.600 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -9.219 4.162 -5.555 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -10.981 3.365 -3.899 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -9.671 2.762 -2.904 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -9.094 4.839 -2.186 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -9.225 5.535 -3.789 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -11.880 4.884 -2.988 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.121 5.629 -1.595 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -12.154 7.276 -3.016 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -10.472 7.507 -2.988 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -11.207 6.786 -4.338 1.00 0.00 H new ATOM 627 N TRP B 35 -7.230 1.097 -5.831 1.00 0.00 N ATOM 628 CA TRP B 35 -6.022 0.600 -6.465 1.00 0.00 C ATOM 629 C TRP B 35 -6.312 -0.737 -7.130 1.00 0.00 C ATOM 630 O TRP B 35 -5.701 -1.100 -8.137 1.00 0.00 O ATOM 631 CB TRP B 35 -4.933 0.420 -5.407 1.00 0.00 C ATOM 632 CG TRP B 35 -5.051 1.375 -4.269 1.00 0.00 C ATOM 633 CD1 TRP B 35 -4.902 1.074 -2.952 1.00 0.00 C ATOM 634 CD2 TRP B 35 -5.359 2.772 -4.331 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.114 2.185 -2.192 1.00 0.00 N ATOM 636 CE2 TRP B 35 -5.390 3.240 -3.011 1.00 0.00 C ATOM 637 CE3 TRP B 35 -5.615 3.671 -5.368 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -5.666 4.556 -2.693 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -5.888 4.988 -5.055 1.00 0.00 C ATOM 640 CH2 TRP B 35 -5.912 5.422 -3.724 1.00 0.00 C ATOM 0 H TRP B 35 -7.220 1.020 -4.814 1.00 0.00 H new ATOM 0 HA TRP B 35 -5.684 1.312 -7.218 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -4.975 -0.599 -5.023 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -3.957 0.544 -5.876 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -4.652 0.097 -2.565 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -5.073 2.222 -1.173 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -5.600 3.342 -6.397 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.687 4.890 -1.666 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -6.086 5.694 -5.848 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -6.128 6.458 -3.507 1.00 0.00 H new ATOM 651 N ASP B 36 -7.258 -1.461 -6.540 1.00 0.00 N ATOM 652 CA ASP B 36 -7.669 -2.768 -7.031 1.00 0.00 C ATOM 653 C ASP B 36 -8.248 -2.670 -8.439 1.00 0.00 C ATOM 654 O ASP B 36 -9.478 -2.489 -8.560 1.00 0.00 O ATOM 655 CB ASP B 36 -8.698 -3.370 -6.077 1.00 0.00 C ATOM 656 CG ASP B 36 -8.268 -4.720 -5.537 1.00 0.00 C ATOM 657 OD1 ASP B 36 -7.925 -5.604 -6.349 1.00 0.00 O ATOM 658 OD2 ASP B 36 -8.274 -4.893 -4.299 1.00 0.00 O ATOM 659 OXT ASP B 36 -7.467 -2.775 -9.408 1.00 0.00 O ATOM 0 H ASP B 36 -7.761 -1.156 -5.707 1.00 0.00 H new ATOM 0 HA ASP B 36 -6.792 -3.414 -7.076 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -8.862 -2.685 -5.245 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -9.651 -3.476 -6.595 1.00 0.00 H new TER 664 ASP B 36