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= -9.77! (180deg=-14.5!) USER MOD Single : A 1 MET N :NH3+ -170:sc= 0.515 (180deg=0.241) USER MOD Single : A 3 LYS NZ :NH3+ 164:sc= -0.094 (180deg=-0.509) 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+ -162:sc= -0.109 (180deg=-0.51) USER MOD Single : B 16 THR OG1 : rot 76:sc= -6.52 USER MOD Single : B 18 HIS : no HD1:sc= -3.61! C(o=-3.6!,f=-6.6!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ -162:sc= -0.176 (180deg=-0.883) USER MOD Single : B 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.130 -4.278 8.738 1.00 0.00 N ATOM 2 CA MET A 1 14.144 -3.165 8.779 1.00 0.00 C ATOM 3 C MET A 1 13.330 -3.190 10.073 1.00 0.00 C ATOM 4 O MET A 1 13.828 -3.606 11.120 1.00 0.00 O ATOM 5 CB MET A 1 13.231 -3.264 7.559 1.00 0.00 C ATOM 6 CG MET A 1 13.335 -4.577 6.801 1.00 0.00 C ATOM 7 SD MET A 1 12.699 -5.980 7.742 1.00 0.00 S ATOM 8 CE MET A 1 11.224 -5.270 8.470 1.00 0.00 C ATOM 0 H1 MET A 1 15.778 -4.139 7.936 1.00 0.00 H new ATOM 0 H2 MET A 1 15.674 -4.293 9.624 1.00 0.00 H new ATOM 0 H3 MET A 1 14.629 -5.182 8.625 1.00 0.00 H new ATOM 0 HA MET A 1 14.679 -2.216 8.756 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.199 -3.125 7.881 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.465 -2.446 6.878 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.785 -4.495 5.864 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.378 -4.761 6.543 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.370 -5.150 9.544 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.028 -4.297 8.020 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.376 -5.930 8.290 1.00 0.00 H new ATOM 20 N TRP A 2 12.084 -2.725 10.002 1.00 0.00 N ATOM 21 CA TRP A 2 11.216 -2.676 11.176 1.00 0.00 C ATOM 22 C TRP A 2 9.942 -3.499 10.976 1.00 0.00 C ATOM 23 O TRP A 2 9.785 -4.566 11.569 1.00 0.00 O ATOM 24 CB TRP A 2 10.844 -1.221 11.488 1.00 0.00 C ATOM 25 CG TRP A 2 11.566 -0.244 10.631 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.645 0.531 10.942 1.00 0.00 C ATOM 27 CD2 TRP A 2 11.236 0.039 9.289 1.00 0.00 C ATOM 28 NE1 TRP A 2 13.001 1.285 9.846 1.00 0.00 N ATOM 29 CE2 TRP A 2 12.142 0.993 8.816 1.00 0.00 C ATOM 30 CE3 TRP A 2 10.248 -0.437 8.446 1.00 0.00 C ATOM 31 CZ2 TRP A 2 12.081 1.479 7.516 1.00 0.00 C ATOM 32 CZ3 TRP A 2 10.183 0.037 7.166 1.00 0.00 C ATOM 33 CH2 TRP A 2 11.095 0.987 6.706 1.00 0.00 C ATOM 0 H TRP A 2 11.654 -2.377 9.145 1.00 0.00 H new ATOM 0 HA TRP A 2 11.766 -3.107 12.012 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.770 -1.089 11.356 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.064 -1.011 12.535 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.143 0.550 11.900 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.774 1.949 9.806 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.538 -1.173 8.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.785 2.216 7.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.415 -0.329 6.501 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.021 1.342 5.689 1.00 0.00 H new ATOM 44 N LYS A 3 9.024 -2.982 10.158 1.00 0.00 N ATOM 45 CA LYS A 3 7.754 -3.658 9.906 1.00 0.00 C ATOM 46 C LYS A 3 7.542 -3.988 8.433 1.00 0.00 C ATOM 47 O LYS A 3 6.824 -4.930 8.109 1.00 0.00 O ATOM 48 CB LYS A 3 6.585 -2.815 10.422 1.00 0.00 C ATOM 49 CG LYS A 3 6.509 -1.427 9.814 1.00 0.00 C ATOM 50 CD LYS A 3 7.604 -0.537 10.336 1.00 0.00 C ATOM 51 CE LYS A 3 7.523 0.854 9.735 1.00 0.00 C ATOM 52 NZ LYS A 3 7.997 1.898 10.685 1.00 0.00 N ATOM 0 H LYS A 3 9.137 -2.099 9.660 1.00 0.00 H new ATOM 0 HA LYS A 3 7.793 -4.603 10.448 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.653 -3.342 10.218 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.668 -2.722 11.505 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.583 -1.499 8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.539 -0.983 10.038 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.534 -0.470 11.422 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.574 -0.978 10.106 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.122 0.892 8.825 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.493 1.066 9.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.184 2.780 10.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.267 2.068 11.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.871 1.576 11.147 1.00 0.00 H new ATOM 66 N VAL A 4 8.156 -3.202 7.557 1.00 0.00 N ATOM 67 CA VAL A 4 8.036 -3.385 6.108 1.00 0.00 C ATOM 68 C VAL A 4 8.011 -4.849 5.717 1.00 0.00 C ATOM 69 O VAL A 4 7.218 -5.246 4.867 1.00 0.00 O ATOM 70 CB VAL A 4 9.200 -2.702 5.381 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.484 -2.941 6.127 1.00 0.00 C ATOM 72 CG2 VAL A 4 9.345 -3.199 3.959 1.00 0.00 C ATOM 0 H VAL A 4 8.752 -2.419 7.827 1.00 0.00 H new ATOM 0 HA VAL A 4 7.090 -2.931 5.814 1.00 0.00 H new ATOM 0 HB VAL A 4 8.982 -1.635 5.346 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.305 -2.452 5.603 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.401 -2.532 7.134 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.677 -4.012 6.185 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.181 -2.690 3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.530 -4.273 3.966 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.429 -2.992 3.406 1.00 0.00 H new ATOM 82 N GLY A 5 8.878 -5.640 6.338 1.00 0.00 N ATOM 83 CA GLY A 5 8.935 -7.057 6.043 1.00 0.00 C ATOM 84 C GLY A 5 7.577 -7.594 5.699 1.00 0.00 C ATOM 85 O GLY A 5 7.410 -8.306 4.711 1.00 0.00 O ATOM 0 H GLY A 5 9.544 -5.323 7.043 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.619 -7.231 5.212 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.335 -7.595 6.903 1.00 0.00 H new ATOM 89 N PHE A 6 6.596 -7.213 6.503 1.00 0.00 N ATOM 90 CA PHE A 6 5.242 -7.612 6.271 1.00 0.00 C ATOM 91 C PHE A 6 4.364 -6.393 6.076 1.00 0.00 C ATOM 92 O PHE A 6 3.187 -6.518 5.780 1.00 0.00 O ATOM 93 CB PHE A 6 4.714 -8.431 7.420 1.00 0.00 C ATOM 94 CG PHE A 6 5.774 -9.091 8.257 1.00 0.00 C ATOM 95 CD1 PHE A 6 6.566 -10.098 7.729 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.976 -8.705 9.572 1.00 0.00 C ATOM 97 CE1 PHE A 6 7.539 -10.707 8.498 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.947 -9.309 10.345 1.00 0.00 C ATOM 99 CZ PHE A 6 7.730 -10.312 9.808 1.00 0.00 C ATOM 0 H PHE A 6 6.728 -6.623 7.325 1.00 0.00 H new ATOM 0 HA PHE A 6 5.223 -8.224 5.369 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.112 -7.787 8.061 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.050 -9.200 7.026 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.421 -10.410 6.705 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.366 -7.922 9.998 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.150 -11.491 8.075 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.094 -8.998 11.369 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.490 -10.787 10.411 1.00 0.00 H new ATOM 109 N PHE A 7 4.938 -5.212 6.260 1.00 0.00 N ATOM 110 CA PHE A 7 4.181 -3.979 6.118 1.00 0.00 C ATOM 111 C PHE A 7 4.028 -3.566 4.670 1.00 0.00 C ATOM 112 O PHE A 7 2.943 -3.188 4.231 1.00 0.00 O ATOM 113 CB PHE A 7 4.842 -2.867 6.913 1.00 0.00 C ATOM 114 CG PHE A 7 4.032 -2.433 8.091 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.541 -3.365 8.986 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.760 -1.096 8.298 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.786 -2.969 10.071 1.00 0.00 C ATOM 118 CE2 PHE A 7 3.009 -0.689 9.381 1.00 0.00 C ATOM 119 CZ PHE A 7 2.518 -1.627 10.270 1.00 0.00 C ATOM 0 H PHE A 7 5.919 -5.083 6.506 1.00 0.00 H new ATOM 0 HA PHE A 7 3.181 -4.163 6.510 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.820 -3.204 7.256 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.011 -2.011 6.260 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.750 -4.414 8.835 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.139 -0.360 7.604 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.405 -3.705 10.763 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.805 0.360 9.534 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.927 -1.313 11.117 1.00 0.00 H new ATOM 129 N LYS A 8 5.115 -3.650 3.936 1.00 0.00 N ATOM 130 CA LYS A 8 5.122 -3.300 2.531 1.00 0.00 C ATOM 131 C LYS A 8 3.995 -4.013 1.805 1.00 0.00 C ATOM 132 O LYS A 8 3.510 -3.564 0.770 1.00 0.00 O ATOM 133 CB LYS A 8 6.422 -3.774 1.925 1.00 0.00 C ATOM 134 CG LYS A 8 6.477 -5.287 1.882 1.00 0.00 C ATOM 135 CD LYS A 8 7.863 -5.803 2.155 1.00 0.00 C ATOM 136 CE LYS A 8 8.757 -5.531 0.965 1.00 0.00 C ATOM 137 NZ LYS A 8 9.635 -6.690 0.649 1.00 0.00 N ATOM 0 H LYS A 8 6.018 -3.962 4.294 1.00 0.00 H new ATOM 0 HA LYS A 8 5.002 -2.221 2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.525 -3.373 0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.260 -3.392 2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.785 -5.697 2.618 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.146 -5.635 0.904 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.271 -5.323 3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.829 -6.873 2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.142 -5.295 0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.373 -4.655 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.230 -6.461 -0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.241 -6.900 1.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.048 -7.520 0.430 1.00 0.00 H new ATOM 151 N ARG A 9 3.634 -5.170 2.338 1.00 0.00 N ATOM 152 CA ARG A 9 2.616 -6.000 1.736 1.00 0.00 C ATOM 153 C ARG A 9 1.298 -5.933 2.507 1.00 0.00 C ATOM 154 O ARG A 9 0.236 -5.715 1.923 1.00 0.00 O ATOM 155 CB ARG A 9 3.116 -7.441 1.671 1.00 0.00 C ATOM 156 CG ARG A 9 3.751 -7.928 2.966 1.00 0.00 C ATOM 157 CD ARG A 9 5.203 -8.332 2.757 1.00 0.00 C ATOM 158 NE ARG A 9 5.322 -9.630 2.096 1.00 0.00 N ATOM 159 CZ ARG A 9 5.732 -9.788 0.840 1.00 0.00 C ATOM 160 NH1 ARG A 9 6.047 -8.733 0.102 1.00 0.00 N ATOM 161 NH2 ARG A 9 5.825 -11.005 0.321 1.00 0.00 N ATOM 0 H ARG A 9 4.038 -5.553 3.193 1.00 0.00 H new ATOM 0 HA ARG A 9 2.422 -5.627 0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.281 -8.095 1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.844 -7.527 0.865 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.696 -7.141 3.718 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.188 -8.778 3.352 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.708 -7.573 2.159 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.711 -8.368 3.721 1.00 0.00 H new ATOM 0 HE ARG A 9 5.076 -10.464 2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.976 -7.795 0.496 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.361 -8.859 -0.860 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.582 -11.820 0.885 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.139 -11.126 -0.642 1.00 0.00 H new ATOM 175 N ASN A 10 1.378 -6.135 3.821 1.00 0.00 N ATOM 176 CA ASN A 10 0.198 -6.114 4.679 1.00 0.00 C ATOM 177 C ASN A 10 -0.317 -4.704 4.904 1.00 0.00 C ATOM 178 O ASN A 10 -1.400 -4.342 4.444 1.00 0.00 O ATOM 179 CB ASN A 10 0.498 -6.769 6.014 1.00 0.00 C ATOM 180 CG ASN A 10 -0.606 -7.705 6.465 1.00 0.00 C ATOM 181 OD1 ASN A 10 -1.713 -7.271 6.784 1.00 0.00 O ATOM 182 ND2 ASN A 10 -0.310 -9.000 6.493 1.00 0.00 N ATOM 0 H ASN A 10 2.252 -6.316 4.315 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.581 -6.678 4.165 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.433 -7.325 5.940 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.645 -5.996 6.769 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.013 -9.678 6.787 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.620 -9.316 6.220 1.00 0.00 H new ATOM 189 N ARG A 11 0.461 -3.920 5.629 1.00 0.00 N ATOM 190 CA ARG A 11 0.096 -2.551 5.946 1.00 0.00 C ATOM 191 C ARG A 11 0.643 -1.575 4.911 1.00 0.00 C ATOM 192 O ARG A 11 0.728 -1.960 3.727 1.00 0.00 O ATOM 193 CB ARG A 11 0.620 -2.210 7.329 1.00 0.00 C ATOM 194 CG ARG A 11 -0.408 -2.395 8.435 1.00 0.00 C ATOM 195 CD ARG A 11 -0.728 -3.866 8.662 1.00 0.00 C ATOM 196 NE ARG A 11 0.477 -4.667 8.865 1.00 0.00 N ATOM 197 CZ ARG A 11 0.560 -5.673 9.731 1.00 0.00 C ATOM 198 NH1 ARG A 11 -0.494 -6.014 10.462 1.00 0.00 N ATOM 199 NH2 ARG A 11 1.697 -6.342 9.863 1.00 0.00 N ATOM 200 OXT ARG A 11 0.976 -0.432 5.290 1.00 0.00 O ATOM 0 H ARG A 11 1.360 -4.213 6.013 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.990 -2.462 5.930 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.488 -2.834 7.543 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.963 -1.175 7.333 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.032 -1.957 9.359 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.321 -1.859 8.177 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.379 -3.965 9.531 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.279 -4.253 7.805 1.00 0.00 H new ATOM 0 HE ARG A 11 1.303 -4.442 8.310 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.372 -5.504 10.361 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.427 -6.786 11.125 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.508 -6.085 9.300 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.761 -7.114 10.527 1.00 0.00 H new TER 214 ARG A 11 ATOM 215 N LYS B 12 9.656 0.920 0.417 1.00 0.00 N ATOM 216 CA LYS B 12 8.700 0.573 1.501 1.00 0.00 C ATOM 217 C LYS B 12 8.074 1.825 2.103 1.00 0.00 C ATOM 218 O LYS B 12 6.967 1.780 2.637 1.00 0.00 O ATOM 219 CB LYS B 12 9.447 -0.221 2.581 1.00 0.00 C ATOM 220 CG LYS B 12 10.127 0.647 3.628 1.00 0.00 C ATOM 221 CD LYS B 12 11.224 1.510 3.021 1.00 0.00 C ATOM 222 CE LYS B 12 12.378 0.667 2.499 1.00 0.00 C ATOM 223 NZ LYS B 12 12.914 -0.249 3.543 1.00 0.00 N ATOM 0 HA LYS B 12 7.893 -0.031 1.086 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.743 -0.888 3.079 1.00 0.00 H new ATOM 0 HB3 LYS B 12 10.198 -0.849 2.102 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.386 1.286 4.108 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.552 0.013 4.406 1.00 0.00 H new ATOM 0 HD2 LYS B 12 10.810 2.105 2.207 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.594 2.209 3.771 1.00 0.00 H new ATOM 0 HE2 LYS B 12 12.042 0.083 1.642 1.00 0.00 H new ATOM 0 HE3 LYS B 12 13.175 1.322 2.147 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.862 -0.574 3.266 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.973 0.256 4.451 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 12.282 -1.069 3.643 1.00 0.00 H new ATOM 239 N LEU B 13 8.784 2.944 2.013 1.00 0.00 N ATOM 240 CA LEU B 13 8.281 4.198 2.555 1.00 0.00 C ATOM 241 C LEU B 13 7.216 4.793 1.640 1.00 0.00 C ATOM 242 O LEU B 13 7.083 6.011 1.524 1.00 0.00 O ATOM 243 CB LEU B 13 9.421 5.193 2.769 1.00 0.00 C ATOM 244 CG LEU B 13 9.446 5.850 4.151 1.00 0.00 C ATOM 245 CD1 LEU B 13 10.598 5.306 4.980 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.541 7.363 4.021 1.00 0.00 C ATOM 0 H LEU B 13 9.702 3.008 1.573 1.00 0.00 H new ATOM 0 HA LEU B 13 7.824 3.989 3.522 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.369 4.679 2.609 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.350 5.974 2.012 1.00 0.00 H new ATOM 0 HG LEU B 13 8.515 5.610 4.664 1.00 0.00 H new ATOM 0 HD11 LEU B 13 10.600 5.785 5.959 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.481 4.229 5.103 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.541 5.513 4.473 1.00 0.00 H new ATOM 0 HD21 LEU B 13 9.558 7.813 5.014 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.455 7.626 3.488 1.00 0.00 H new ATOM 0 HD23 LEU B 13 8.679 7.736 3.468 1.00 0.00 H new ATOM 258 N LEU B 14 6.454 3.910 1.008 1.00 0.00 N ATOM 259 CA LEU B 14 5.382 4.302 0.110 1.00 0.00 C ATOM 260 C LEU B 14 4.150 3.451 0.398 1.00 0.00 C ATOM 261 O LEU B 14 3.015 3.916 0.287 1.00 0.00 O ATOM 262 CB LEU B 14 5.830 4.146 -1.349 1.00 0.00 C ATOM 263 CG LEU B 14 4.768 3.615 -2.316 1.00 0.00 C ATOM 264 CD1 LEU B 14 3.697 4.667 -2.567 1.00 0.00 C ATOM 265 CD2 LEU B 14 5.412 3.188 -3.624 1.00 0.00 C ATOM 0 H LEU B 14 6.564 2.901 1.105 1.00 0.00 H new ATOM 0 HA LEU B 14 5.131 5.350 0.272 1.00 0.00 H new ATOM 0 HB2 LEU B 14 6.172 5.116 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU B 14 6.688 3.475 -1.377 1.00 0.00 H new ATOM 0 HG LEU B 14 4.292 2.745 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU B 14 2.952 4.270 -3.257 1.00 0.00 H new ATOM 0 HD12 LEU B 14 3.216 4.929 -1.624 1.00 0.00 H new ATOM 0 HD13 LEU B 14 4.155 5.556 -3.000 1.00 0.00 H new ATOM 0 HD21 LEU B 14 4.645 2.813 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU B 14 5.912 4.043 -4.079 1.00 0.00 H new ATOM 0 HD23 LEU B 14 6.142 2.402 -3.431 1.00 0.00 H new ATOM 277 N ILE B 15 4.392 2.201 0.783 1.00 0.00 N ATOM 278 CA ILE B 15 3.317 1.272 1.104 1.00 0.00 C ATOM 279 C ILE B 15 3.443 0.761 2.540 1.00 0.00 C ATOM 280 O ILE B 15 2.476 0.764 3.297 1.00 0.00 O ATOM 281 CB ILE B 15 3.301 0.074 0.128 1.00 0.00 C ATOM 282 CG1 ILE B 15 2.358 -1.030 0.615 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.705 -0.482 -0.050 1.00 0.00 C ATOM 284 CD1 ILE B 15 1.018 -0.531 1.105 1.00 0.00 C ATOM 0 H ILE B 15 5.328 1.808 0.880 1.00 0.00 H new ATOM 0 HA ILE B 15 2.379 1.818 1.003 1.00 0.00 H new ATOM 0 HB ILE B 15 2.934 0.433 -0.833 1.00 0.00 H new ATOM 0 HG12 ILE B 15 2.194 -1.737 -0.198 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.845 -1.579 1.421 1.00 0.00 H new ATOM 0 HG21 ILE B 15 4.678 -1.325 -0.740 1.00 0.00 H new ATOM 0 HG22 ILE B 15 5.356 0.295 -0.452 1.00 0.00 H new ATOM 0 HG23 ILE B 15 5.090 -0.815 0.914 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.412 -1.376 1.431 1.00 0.00 H new ATOM 0 HD12 ILE B 15 1.168 0.152 1.941 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.507 -0.009 0.297 1.00 0.00 H new ATOM 296 N THR B 16 4.638 0.316 2.904 1.00 0.00 N ATOM 297 CA THR B 16 4.888 -0.205 4.245 1.00 0.00 C ATOM 298 C THR B 16 4.352 0.738 5.318 1.00 0.00 C ATOM 299 O THR B 16 3.333 0.479 5.955 1.00 0.00 O ATOM 300 CB THR B 16 6.399 -0.400 4.456 1.00 0.00 C ATOM 301 OG1 THR B 16 6.830 -1.635 3.929 1.00 0.00 O ATOM 302 CG2 THR B 16 6.833 -0.353 5.909 1.00 0.00 C ATOM 0 H THR B 16 5.452 0.305 2.290 1.00 0.00 H new ATOM 0 HA THR B 16 4.370 -1.160 4.333 1.00 0.00 H new ATOM 0 HB THR B 16 6.856 0.440 3.933 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.880 -1.574 2.952 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.911 -0.499 5.972 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.572 0.616 6.335 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.327 -1.142 6.465 1.00 0.00 H new ATOM 310 N ILE B 17 5.092 1.809 5.519 1.00 0.00 N ATOM 311 CA ILE B 17 4.796 2.813 6.528 1.00 0.00 C ATOM 312 C ILE B 17 3.941 3.951 5.988 1.00 0.00 C ATOM 313 O ILE B 17 3.040 4.448 6.666 1.00 0.00 O ATOM 314 CB ILE B 17 6.126 3.403 7.012 1.00 0.00 C ATOM 315 CG1 ILE B 17 5.901 4.614 7.922 1.00 0.00 C ATOM 316 CG2 ILE B 17 6.961 3.780 5.795 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.468 4.239 9.320 1.00 0.00 C ATOM 0 H ILE B 17 5.932 2.012 4.977 1.00 0.00 H new ATOM 0 HA ILE B 17 4.239 2.330 7.330 1.00 0.00 H new ATOM 0 HB ILE B 17 6.657 2.658 7.605 1.00 0.00 H new ATOM 0 HG12 ILE B 17 6.822 5.194 7.978 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.145 5.260 7.476 1.00 0.00 H new ATOM 0 HG21 ILE B 17 7.911 4.202 6.122 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.147 2.891 5.192 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.423 4.517 5.199 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.326 5.143 9.912 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.531 3.685 9.274 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.234 3.618 9.784 1.00 0.00 H new ATOM 329 N HIS B 18 4.270 4.385 4.784 1.00 0.00 N ATOM 330 CA HIS B 18 3.591 5.497 4.147 1.00 0.00 C ATOM 331 C HIS B 18 2.088 5.254 4.000 1.00 0.00 C ATOM 332 O HIS B 18 1.305 6.204 3.981 1.00 0.00 O ATOM 333 CB HIS B 18 4.239 5.758 2.790 1.00 0.00 C ATOM 334 CG HIS B 18 3.457 6.670 1.909 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.220 6.332 1.439 1.00 0.00 N ATOM 336 CD2 HIS B 18 3.734 7.896 1.406 1.00 0.00 C ATOM 337 CE1 HIS B 18 1.755 7.307 0.675 1.00 0.00 C ATOM 338 NE2 HIS B 18 2.657 8.270 0.642 1.00 0.00 N ATOM 0 H HIS B 18 5.016 3.976 4.221 1.00 0.00 H new ATOM 0 HA HIS B 18 3.696 6.376 4.783 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.230 6.184 2.948 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.379 4.806 2.277 1.00 0.00 H new ATOM 0 HD2 HIS B 18 4.633 8.471 1.574 1.00 0.00 H new ATOM 0 HE1 HIS B 18 0.802 7.314 0.166 1.00 0.00 H new ATOM 0 HE2 HIS B 18 2.568 9.149 0.132 1.00 0.00 H new ATOM 347 N ASP B 19 1.682 3.995 3.896 1.00 0.00 N ATOM 348 CA ASP B 19 0.265 3.675 3.755 1.00 0.00 C ATOM 349 C ASP B 19 -0.512 4.152 4.975 1.00 0.00 C ATOM 350 O ASP B 19 -1.385 5.013 4.869 1.00 0.00 O ATOM 351 CB ASP B 19 0.072 2.177 3.557 1.00 0.00 C ATOM 352 CG ASP B 19 -1.355 1.815 3.198 1.00 0.00 C ATOM 353 OD1 ASP B 19 -1.953 2.520 2.358 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.875 0.826 3.756 1.00 0.00 O ATOM 0 H ASP B 19 2.304 3.187 3.906 1.00 0.00 H new ATOM 0 HA ASP B 19 -0.118 4.192 2.875 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.740 1.830 2.769 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.357 1.654 4.470 1.00 0.00 H new ATOM 359 N ARG B 20 -0.174 3.605 6.139 1.00 0.00 N ATOM 360 CA ARG B 20 -0.829 3.996 7.384 1.00 0.00 C ATOM 361 C ARG B 20 -0.569 5.470 7.668 1.00 0.00 C ATOM 362 O ARG B 20 -1.150 6.058 8.579 1.00 0.00 O ATOM 363 CB ARG B 20 -0.329 3.146 8.555 1.00 0.00 C ATOM 364 CG ARG B 20 1.053 2.549 8.337 1.00 0.00 C ATOM 365 CD ARG B 20 1.974 2.839 9.513 1.00 0.00 C ATOM 366 NE ARG B 20 1.536 2.159 10.729 1.00 0.00 N ATOM 367 CZ ARG B 20 0.919 2.771 11.735 1.00 0.00 C ATOM 368 NH1 ARG B 20 0.673 4.073 11.674 1.00 0.00 N ATOM 369 NH2 ARG B 20 0.546 2.080 12.804 1.00 0.00 N ATOM 0 H ARG B 20 0.547 2.892 6.247 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.901 3.832 7.272 1.00 0.00 H new ATOM 0 HB2 ARG B 20 -0.311 3.760 9.455 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -1.039 2.338 8.734 1.00 0.00 H new ATOM 0 HG2 ARG B 20 0.968 1.471 8.197 1.00 0.00 H new ATOM 0 HG3 ARG B 20 1.487 2.956 7.424 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.988 2.524 9.266 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.008 3.914 9.691 1.00 0.00 H new ATOM 0 HE ARG B 20 1.714 1.158 10.811 1.00 0.00 H new ATOM 0 HH11 ARG B 20 0.957 4.608 10.853 1.00 0.00 H new ATOM 0 HH12 ARG B 20 0.199 4.539 12.448 1.00 0.00 H new ATOM 0 HH21 ARG B 20 0.733 1.078 12.855 1.00 0.00 H new ATOM 0 HH22 ARG B 20 0.073 2.550 13.576 1.00 0.00 H new ATOM 383 N LYS B 21 0.318 6.049 6.871 1.00 0.00 N ATOM 384 CA LYS B 21 0.690 7.448 6.999 1.00 0.00 C ATOM 385 C LYS B 21 -0.298 8.352 6.270 1.00 0.00 C ATOM 386 O LYS B 21 -0.677 9.408 6.775 1.00 0.00 O ATOM 387 CB LYS B 21 2.090 7.642 6.424 1.00 0.00 C ATOM 388 CG LYS B 21 2.474 9.097 6.231 1.00 0.00 C ATOM 389 CD LYS B 21 3.462 9.264 5.088 1.00 0.00 C ATOM 390 CE LYS B 21 3.840 10.722 4.888 1.00 0.00 C ATOM 391 NZ LYS B 21 5.130 11.058 5.552 1.00 0.00 N ATOM 0 H LYS B 21 0.800 5.560 6.117 1.00 0.00 H new ATOM 0 HA LYS B 21 0.675 7.720 8.055 1.00 0.00 H new ATOM 0 HB2 LYS B 21 2.814 7.169 7.087 1.00 0.00 H new ATOM 0 HB3 LYS B 21 2.154 7.128 5.465 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.580 9.687 6.030 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.911 9.484 7.151 1.00 0.00 H new ATOM 0 HD2 LYS B 21 4.359 8.679 5.292 1.00 0.00 H new ATOM 0 HD3 LYS B 21 3.027 8.870 4.169 1.00 0.00 H new ATOM 0 HE2 LYS B 21 3.915 10.935 3.822 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.050 11.359 5.286 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 5.352 12.061 5.392 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 5.051 10.880 6.574 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 5.889 10.468 5.155 1.00 0.00 H new ATOM 405 N GLU B 22 -0.697 7.936 5.074 1.00 0.00 N ATOM 406 CA GLU B 22 -1.626 8.716 4.265 1.00 0.00 C ATOM 407 C GLU B 22 -3.076 8.486 4.697 1.00 0.00 C ATOM 408 O GLU B 22 -3.499 8.966 5.749 1.00 0.00 O ATOM 409 CB GLU B 22 -1.449 8.382 2.780 1.00 0.00 C ATOM 410 CG GLU B 22 -1.223 6.903 2.510 1.00 0.00 C ATOM 411 CD GLU B 22 -2.063 6.386 1.359 1.00 0.00 C ATOM 412 OE1 GLU B 22 -2.019 6.997 0.270 1.00 0.00 O ATOM 413 OE2 GLU B 22 -2.765 5.370 1.546 1.00 0.00 O ATOM 0 H GLU B 22 -0.392 7.063 4.643 1.00 0.00 H new ATOM 0 HA GLU B 22 -1.398 9.771 4.419 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -2.333 8.711 2.235 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -0.604 8.947 2.388 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -0.169 6.734 2.290 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -1.456 6.333 3.410 1.00 0.00 H new ATOM 420 N PHE B 23 -3.838 7.768 3.874 1.00 0.00 N ATOM 421 CA PHE B 23 -5.242 7.503 4.173 1.00 0.00 C ATOM 422 C PHE B 23 -5.538 6.006 4.258 1.00 0.00 C ATOM 423 O PHE B 23 -6.575 5.547 3.778 1.00 0.00 O ATOM 424 CB PHE B 23 -6.131 8.147 3.109 1.00 0.00 C ATOM 425 CG PHE B 23 -6.296 9.630 3.285 1.00 0.00 C ATOM 426 CD1 PHE B 23 -6.988 10.140 4.372 1.00 0.00 C ATOM 427 CD2 PHE B 23 -5.759 10.514 2.363 1.00 0.00 C ATOM 428 CE1 PHE B 23 -7.141 11.503 4.537 1.00 0.00 C ATOM 429 CE2 PHE B 23 -5.908 11.879 2.522 1.00 0.00 C ATOM 430 CZ PHE B 23 -6.600 12.374 3.611 1.00 0.00 C ATOM 0 H PHE B 23 -3.508 7.361 2.999 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.458 7.938 5.149 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -5.706 7.951 2.124 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.113 7.675 3.133 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -7.413 9.464 5.099 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -5.218 10.132 1.510 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -7.683 11.887 5.389 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -5.484 12.558 1.796 1.00 0.00 H new ATOM 0 HZ PHE B 23 -6.718 13.440 3.738 1.00 0.00 H new ATOM 440 N ALA B 24 -4.637 5.250 4.874 1.00 0.00 N ATOM 441 CA ALA B 24 -4.826 3.811 5.019 1.00 0.00 C ATOM 442 C ALA B 24 -6.056 3.502 5.863 1.00 0.00 C ATOM 443 O ALA B 24 -6.509 2.358 5.917 1.00 0.00 O ATOM 444 CB ALA B 24 -3.593 3.165 5.628 1.00 0.00 C ATOM 0 H ALA B 24 -3.772 5.607 5.280 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.981 3.394 4.024 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.756 2.092 5.727 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.733 3.343 4.983 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.405 3.596 6.611 1.00 0.00 H new ATOM 450 N LYS B 25 -6.590 4.529 6.520 1.00 0.00 N ATOM 451 CA LYS B 25 -7.772 4.369 7.363 1.00 0.00 C ATOM 452 C LYS B 25 -8.885 3.654 6.606 1.00 0.00 C ATOM 453 O LYS B 25 -9.553 2.775 7.149 1.00 0.00 O ATOM 454 CB LYS B 25 -8.273 5.728 7.867 1.00 0.00 C ATOM 455 CG LYS B 25 -7.731 6.917 7.088 1.00 0.00 C ATOM 456 CD LYS B 25 -6.634 7.632 7.860 1.00 0.00 C ATOM 457 CE LYS B 25 -7.181 8.825 8.629 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.800 9.833 7.724 1.00 0.00 N ATOM 0 H LYS B 25 -6.223 5.480 6.485 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.486 3.762 8.222 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.362 5.742 7.820 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -7.998 5.838 8.916 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -7.341 6.578 6.128 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -8.541 7.614 6.874 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.163 6.936 8.554 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -5.860 7.967 7.169 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.922 8.482 9.351 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -6.375 9.292 9.196 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -7.882 10.742 8.222 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -7.205 9.953 6.880 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -8.746 9.508 7.438 1.00 0.00 H new ATOM 472 N PHE B 26 -9.073 4.032 5.345 1.00 0.00 N ATOM 473 CA PHE B 26 -10.101 3.418 4.513 1.00 0.00 C ATOM 474 C PHE B 26 -9.492 2.767 3.285 1.00 0.00 C ATOM 475 O PHE B 26 -10.205 2.235 2.438 1.00 0.00 O ATOM 476 CB PHE B 26 -11.158 4.445 4.096 1.00 0.00 C ATOM 477 CG PHE B 26 -10.786 5.861 4.421 1.00 0.00 C ATOM 478 CD1 PHE B 26 -9.953 6.580 3.584 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.269 6.471 5.567 1.00 0.00 C ATOM 480 CE1 PHE B 26 -9.607 7.882 3.878 1.00 0.00 C ATOM 481 CE2 PHE B 26 -10.926 7.774 5.870 1.00 0.00 C ATOM 482 CZ PHE B 26 -10.093 8.481 5.024 1.00 0.00 C ATOM 0 H PHE B 26 -8.529 4.758 4.879 1.00 0.00 H new ATOM 0 HA PHE B 26 -10.586 2.645 5.109 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.329 4.361 3.023 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -12.100 4.204 4.589 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.568 6.116 2.688 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -11.921 5.922 6.231 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -8.957 8.432 3.214 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -11.308 8.240 6.766 1.00 0.00 H new ATOM 0 HZ PHE B 26 -9.822 9.500 5.258 1.00 0.00 H new ATOM 492 N GLU B 27 -8.171 2.795 3.199 1.00 0.00 N ATOM 493 CA GLU B 27 -7.479 2.191 2.073 1.00 0.00 C ATOM 494 C GLU B 27 -7.500 0.675 2.183 1.00 0.00 C ATOM 495 O GLU B 27 -6.859 -0.030 1.405 1.00 0.00 O ATOM 496 CB GLU B 27 -6.053 2.707 1.986 1.00 0.00 C ATOM 497 CG GLU B 27 -5.883 3.751 0.906 1.00 0.00 C ATOM 498 CD GLU B 27 -4.696 3.467 0.009 1.00 0.00 C ATOM 499 OE1 GLU B 27 -4.324 2.281 -0.125 1.00 0.00 O ATOM 500 OE2 GLU B 27 -4.137 4.428 -0.559 1.00 0.00 O ATOM 0 H GLU B 27 -7.560 3.227 3.892 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.999 2.471 1.157 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.764 3.132 2.947 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -5.379 1.873 1.791 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.789 3.795 0.302 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.760 4.731 1.368 1.00 0.00 H new ATOM 507 N GLU B 28 -8.265 0.188 3.145 1.00 0.00 N ATOM 508 CA GLU B 28 -8.420 -1.237 3.364 1.00 0.00 C ATOM 509 C GLU B 28 -9.891 -1.596 3.212 1.00 0.00 C ATOM 510 O GLU B 28 -10.280 -2.761 3.295 1.00 0.00 O ATOM 511 CB GLU B 28 -7.912 -1.619 4.754 1.00 0.00 C ATOM 512 CG GLU B 28 -6.403 -1.508 4.895 1.00 0.00 C ATOM 513 CD GLU B 28 -5.702 -2.841 4.716 1.00 0.00 C ATOM 514 OE1 GLU B 28 -5.693 -3.640 5.678 1.00 0.00 O ATOM 515 OE2 GLU B 28 -5.162 -3.087 3.618 1.00 0.00 O ATOM 0 H GLU B 28 -8.795 0.769 3.794 1.00 0.00 H new ATOM 0 HA GLU B 28 -7.833 -1.790 2.631 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -8.387 -0.977 5.496 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -8.216 -2.642 4.976 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -6.024 -0.800 4.158 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -6.162 -1.104 5.878 1.00 0.00 H new ATOM 522 N GLU B 29 -10.698 -0.560 2.985 1.00 0.00 N ATOM 523 CA GLU B 29 -12.134 -0.712 2.812 1.00 0.00 C ATOM 524 C GLU B 29 -12.581 -0.191 1.446 1.00 0.00 C ATOM 525 O GLU B 29 -12.987 -0.966 0.579 1.00 0.00 O ATOM 526 CB GLU B 29 -12.879 0.034 3.922 1.00 0.00 C ATOM 527 CG GLU B 29 -12.668 -0.563 5.305 1.00 0.00 C ATOM 528 CD GLU B 29 -13.961 -1.034 5.942 1.00 0.00 C ATOM 529 OE1 GLU B 29 -14.997 -1.055 5.243 1.00 0.00 O ATOM 530 OE2 GLU B 29 -13.939 -1.382 7.142 1.00 0.00 O ATOM 0 H GLU B 29 -10.371 0.404 2.917 1.00 0.00 H new ATOM 0 HA GLU B 29 -12.371 -1.774 2.868 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -12.553 1.074 3.931 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -13.945 0.036 3.695 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -11.977 -1.402 5.232 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -12.200 0.181 5.950 1.00 0.00 H new ATOM 537 N ARG B 30 -12.519 1.130 1.267 1.00 0.00 N ATOM 538 CA ARG B 30 -12.934 1.753 0.011 1.00 0.00 C ATOM 539 C ARG B 30 -11.799 2.538 -0.650 1.00 0.00 C ATOM 540 O ARG B 30 -11.673 2.535 -1.874 1.00 0.00 O ATOM 541 CB ARG B 30 -14.143 2.663 0.258 1.00 0.00 C ATOM 542 CG ARG B 30 -13.880 4.138 -0.003 1.00 0.00 C ATOM 543 CD ARG B 30 -14.360 4.553 -1.385 1.00 0.00 C ATOM 544 NE ARG B 30 -15.778 4.903 -1.391 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.682 4.305 -2.161 1.00 0.00 C ATOM 546 NH1 ARG B 30 -16.317 3.329 -2.981 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.951 4.683 -2.112 1.00 0.00 N ATOM 0 H ARG B 30 -12.187 1.786 1.974 1.00 0.00 H new ATOM 0 HA ARG B 30 -13.212 0.956 -0.678 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -14.966 2.335 -0.377 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -14.469 2.541 1.291 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -14.385 4.738 0.754 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.813 4.340 0.089 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.775 5.405 -1.731 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -14.185 3.739 -2.089 1.00 0.00 H new ATOM 0 HE ARG B 30 -16.092 5.648 -0.769 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -15.341 3.036 -3.022 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -17.012 2.872 -3.571 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.236 5.434 -1.483 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.643 4.223 -2.703 1.00 0.00 H new ATOM 561 N ALA B 31 -10.992 3.226 0.159 1.00 0.00 N ATOM 562 CA ALA B 31 -9.884 4.030 -0.363 1.00 0.00 C ATOM 563 C ALA B 31 -8.855 3.194 -1.109 1.00 0.00 C ATOM 564 O ALA B 31 -7.785 3.690 -1.456 1.00 0.00 O ATOM 565 CB ALA B 31 -9.192 4.791 0.747 1.00 0.00 C ATOM 0 H ALA B 31 -11.084 3.243 1.175 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.329 4.731 -1.069 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.374 5.379 0.330 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.906 5.456 1.232 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.796 4.087 1.479 1.00 0.00 H new ATOM 571 N ARG B 32 -9.173 1.939 -1.369 1.00 0.00 N ATOM 572 CA ARG B 32 -8.260 1.068 -2.086 1.00 0.00 C ATOM 573 C ARG B 32 -8.810 0.750 -3.452 1.00 0.00 C ATOM 574 O ARG B 32 -8.097 0.809 -4.450 1.00 0.00 O ATOM 575 CB ARG B 32 -8.028 -0.221 -1.323 1.00 0.00 C ATOM 576 CG ARG B 32 -6.617 -0.749 -1.467 1.00 0.00 C ATOM 577 CD ARG B 32 -6.287 -0.971 -2.928 1.00 0.00 C ATOM 578 NE ARG B 32 -6.590 -2.332 -3.362 1.00 0.00 N ATOM 579 CZ ARG B 32 -5.702 -3.141 -3.933 1.00 0.00 C ATOM 580 NH1 ARG B 32 -4.460 -2.725 -4.144 1.00 0.00 N ATOM 581 NH2 ARG B 32 -6.056 -4.366 -4.296 1.00 0.00 N ATOM 0 H ARG B 32 -10.053 1.501 -1.096 1.00 0.00 H new ATOM 0 HA ARG B 32 -7.309 1.590 -2.189 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -8.242 -0.055 -0.267 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -8.730 -0.977 -1.675 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -5.911 -0.043 -1.031 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -6.513 -1.684 -0.917 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -6.850 -0.264 -3.537 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -5.230 -0.765 -3.095 1.00 0.00 H new ATOM 0 HE ARG B 32 -7.537 -2.682 -3.219 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -4.184 -1.783 -3.868 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.781 -3.348 -4.582 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -7.010 -4.689 -4.138 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -5.374 -4.985 -4.734 1.00 0.00 H new ATOM 595 N ALA B 33 -10.089 0.422 -3.499 1.00 0.00 N ATOM 596 CA ALA B 33 -10.719 0.119 -4.764 1.00 0.00 C ATOM 597 C ALA B 33 -10.591 1.321 -5.683 1.00 0.00 C ATOM 598 O ALA B 33 -10.800 1.232 -6.893 1.00 0.00 O ATOM 599 CB ALA B 33 -12.157 -0.292 -4.556 1.00 0.00 C ATOM 0 H ALA B 33 -10.702 0.360 -2.686 1.00 0.00 H new ATOM 0 HA ALA B 33 -10.218 -0.726 -5.237 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -12.614 -0.516 -5.520 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -12.194 -1.178 -3.922 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -12.702 0.521 -4.076 1.00 0.00 H new ATOM 605 N LYS B 34 -10.177 2.436 -5.085 1.00 0.00 N ATOM 606 CA LYS B 34 -9.933 3.662 -5.822 1.00 0.00 C ATOM 607 C LYS B 34 -8.849 3.373 -6.840 1.00 0.00 C ATOM 608 O LYS B 34 -8.886 3.826 -7.985 1.00 0.00 O ATOM 609 CB LYS B 34 -9.471 4.764 -4.860 1.00 0.00 C ATOM 610 CG LYS B 34 -10.163 4.723 -3.514 1.00 0.00 C ATOM 611 CD LYS B 34 -11.656 4.958 -3.643 1.00 0.00 C ATOM 612 CE LYS B 34 -12.013 6.415 -3.403 1.00 0.00 C ATOM 613 NZ LYS B 34 -12.754 7.005 -4.552 1.00 0.00 N ATOM 0 H LYS B 34 -10.004 2.510 -4.083 1.00 0.00 H new ATOM 0 HA LYS B 34 -10.842 4.002 -6.318 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -8.395 4.675 -4.709 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -9.649 5.735 -5.321 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.986 3.756 -3.043 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -9.731 5.480 -2.859 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -11.988 4.660 -4.638 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -12.187 4.330 -2.928 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -12.619 6.496 -2.501 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.102 6.987 -3.227 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -12.978 8.000 -4.347 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -12.166 6.952 -5.408 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -13.636 6.476 -4.705 1.00 0.00 H new ATOM 627 N TRP B 35 -7.892 2.582 -6.381 1.00 0.00 N ATOM 628 CA TRP B 35 -6.761 2.150 -7.183 1.00 0.00 C ATOM 629 C TRP B 35 -7.174 0.994 -8.083 1.00 0.00 C ATOM 630 O TRP B 35 -6.669 0.843 -9.197 1.00 0.00 O ATOM 631 CB TRP B 35 -5.629 1.707 -6.257 1.00 0.00 C ATOM 632 CG TRP B 35 -5.565 2.480 -4.983 1.00 0.00 C ATOM 633 CD1 TRP B 35 -5.298 1.970 -3.753 1.00 0.00 C ATOM 634 CD2 TRP B 35 -5.792 3.884 -4.794 1.00 0.00 C ATOM 635 NE1 TRP B 35 -5.339 2.957 -2.815 1.00 0.00 N ATOM 636 CE2 TRP B 35 -5.639 4.140 -3.425 1.00 0.00 C ATOM 637 CE3 TRP B 35 -6.106 4.948 -5.645 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -5.790 5.402 -2.881 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -6.257 6.211 -5.103 1.00 0.00 C ATOM 640 CH2 TRP B 35 -6.099 6.428 -3.729 1.00 0.00 C ATOM 0 H TRP B 35 -7.880 2.218 -5.428 1.00 0.00 H new ATOM 0 HA TRP B 35 -6.421 2.977 -7.806 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -5.753 0.649 -6.025 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -4.680 1.809 -6.783 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -5.084 0.931 -3.548 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -5.172 2.832 -1.817 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -6.228 4.786 -6.706 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.668 5.571 -1.821 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -6.500 7.042 -5.749 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -6.224 7.425 -3.332 1.00 0.00 H new ATOM 651 N ASP B 36 -8.098 0.181 -7.579 1.00 0.00 N ATOM 652 CA ASP B 36 -8.604 -0.974 -8.309 1.00 0.00 C ATOM 653 C ASP B 36 -9.020 -0.593 -9.727 1.00 0.00 C ATOM 654 O ASP B 36 -9.789 0.379 -9.876 1.00 0.00 O ATOM 655 CB ASP B 36 -9.790 -1.583 -7.564 1.00 0.00 C ATOM 656 CG ASP B 36 -9.610 -3.065 -7.303 1.00 0.00 C ATOM 657 OD1 ASP B 36 -8.495 -3.469 -6.912 1.00 0.00 O ATOM 658 OD2 ASP B 36 -10.585 -3.824 -7.490 1.00 0.00 O ATOM 659 OXT ASP B 36 -8.572 -1.270 -10.677 1.00 0.00 O ATOM 0 H ASP B 36 -8.515 0.305 -6.656 1.00 0.00 H new ATOM 0 HA ASP B 36 -7.802 -1.709 -8.377 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -9.925 -1.064 -6.615 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -10.699 -1.427 -8.145 1.00 0.00 H new TER 664 ASP B 36