USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 338 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 ARG N :NH3+ -174:sc= 0 (180deg=-0.0122) USER MOD Single : A 5 LYS NZ :NH3+ -125:sc= 1.18 (180deg=-0.579) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.13 F(o=-1.5,f=-0.13) USER MOD Single : A 8 ASN : amide:sc= -0.264 K(o=-0.26,f=-1.6) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 148:sc= -1.14 (180deg=-2.54!) USER MOD Single : A 16 HIS : no HD1:sc= -0.0423 K(o=-0.042,f=-2.5!) USER MOD Single : A 17 THR OG1 : rot 71:sc= 0.772 USER MOD Single : A 19 SER OG : rot 83:sc= 0.586 USER MOD Single : A 21 THR OG1 : rot 70:sc= 0.981 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -7.32! C(o=-8.3!,f=-7.3!) USER MOD Single : A 26 LYS NZ :NH3+ -131:sc= 1.19 (180deg=-0.92) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -21:sc= 0.432 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -25.282 -9.327 -7.006 1.00 0.00 N ATOM 2 CA ARG A 1 -25.105 -8.690 -5.674 1.00 0.00 C ATOM 3 C ARG A 1 -25.447 -7.205 -5.728 1.00 0.00 C ATOM 4 O ARG A 1 -25.084 -6.513 -6.679 1.00 0.00 O ATOM 5 CB ARG A 1 -23.655 -8.885 -5.213 1.00 0.00 C ATOM 6 CG ARG A 1 -23.342 -10.294 -4.723 1.00 0.00 C ATOM 7 CD ARG A 1 -24.029 -10.590 -3.394 1.00 0.00 C ATOM 8 NE ARG A 1 -23.679 -11.912 -2.866 1.00 0.00 N ATOM 9 CZ ARG A 1 -24.116 -13.065 -3.370 1.00 0.00 C ATOM 10 NH1 ARG A 1 -24.985 -13.072 -4.369 1.00 0.00 N ATOM 11 NH2 ARG A 1 -23.699 -14.212 -2.851 1.00 0.00 N ATOM 0 H1 ARG A 1 -25.142 -10.354 -6.921 1.00 0.00 H new ATOM 0 H2 ARG A 1 -26.242 -9.136 -7.357 1.00 0.00 H new ATOM 0 H3 ARG A 1 -24.586 -8.937 -7.673 1.00 0.00 H new ATOM 0 HA ARG A 1 -25.784 -9.162 -4.963 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -22.987 -8.642 -6.039 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -23.441 -8.177 -4.412 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -23.664 -11.020 -5.470 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -22.264 -10.410 -4.610 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -23.752 -9.827 -2.667 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -25.109 -10.528 -3.525 1.00 0.00 H new ATOM 0 HE ARG A 1 -23.058 -11.952 -2.057 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -25.323 -12.191 -4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -25.316 -13.958 -4.751 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -23.045 -14.210 -2.068 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -24.032 -15.096 -3.235 1.00 0.00 H new ATOM 27 N GLY A 2 -26.146 -6.729 -4.706 1.00 0.00 N ATOM 28 CA GLY A 2 -26.531 -5.329 -4.645 1.00 0.00 C ATOM 29 C GLY A 2 -26.211 -4.721 -3.297 1.00 0.00 C ATOM 30 O GLY A 2 -25.596 -3.657 -3.216 1.00 0.00 O ATOM 0 H GLY A 2 -26.456 -7.290 -3.913 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -26.013 -4.774 -5.427 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -27.599 -5.236 -4.842 1.00 0.00 H new ATOM 34 N PHE A 3 -26.620 -5.411 -2.241 1.00 0.00 N ATOM 35 CA PHE A 3 -26.375 -4.967 -0.877 1.00 0.00 C ATOM 36 C PHE A 3 -25.060 -5.553 -0.373 1.00 0.00 C ATOM 37 O PHE A 3 -24.665 -6.642 -0.790 1.00 0.00 O ATOM 38 CB PHE A 3 -27.532 -5.395 0.029 1.00 0.00 C ATOM 39 CG PHE A 3 -27.412 -4.916 1.449 1.00 0.00 C ATOM 40 CD1 PHE A 3 -27.599 -5.794 2.506 1.00 0.00 C ATOM 41 CD2 PHE A 3 -27.118 -3.590 1.728 1.00 0.00 C ATOM 42 CE1 PHE A 3 -27.495 -5.358 3.812 1.00 0.00 C ATOM 43 CE2 PHE A 3 -27.012 -3.150 3.034 1.00 0.00 C ATOM 44 CZ PHE A 3 -27.201 -4.035 4.077 1.00 0.00 C ATOM 0 H PHE A 3 -27.130 -6.292 -2.306 1.00 0.00 H new ATOM 0 HA PHE A 3 -26.305 -3.879 -0.860 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -28.465 -5.021 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -27.596 -6.483 0.029 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -27.828 -6.830 2.305 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -26.970 -2.893 0.916 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -27.644 -6.052 4.626 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -26.782 -2.115 3.239 1.00 0.00 H new ATOM 0 HZ PHE A 3 -27.119 -3.693 5.098 1.00 0.00 H new ATOM 54 N ARG A 4 -24.379 -4.814 0.507 1.00 0.00 N ATOM 55 CA ARG A 4 -23.095 -5.243 1.072 1.00 0.00 C ATOM 56 C ARG A 4 -21.975 -5.184 0.034 1.00 0.00 C ATOM 57 O ARG A 4 -20.795 -5.177 0.387 1.00 0.00 O ATOM 58 CB ARG A 4 -23.200 -6.655 1.660 1.00 0.00 C ATOM 59 CG ARG A 4 -24.223 -6.783 2.782 1.00 0.00 C ATOM 60 CD ARG A 4 -23.584 -6.648 4.159 1.00 0.00 C ATOM 61 NE ARG A 4 -23.059 -5.306 4.416 1.00 0.00 N ATOM 62 CZ ARG A 4 -22.316 -4.993 5.474 1.00 0.00 C ATOM 63 NH1 ARG A 4 -22.001 -5.922 6.364 1.00 0.00 N ATOM 64 NH2 ARG A 4 -21.894 -3.750 5.649 1.00 0.00 N ATOM 0 H ARG A 4 -24.699 -3.907 0.847 1.00 0.00 H new ATOM 0 HA ARG A 4 -22.847 -4.548 1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -23.461 -7.351 0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -22.222 -6.954 2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -24.990 -6.017 2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -24.723 -7.749 2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -24.322 -6.896 4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -22.775 -7.373 4.251 1.00 0.00 H new ATOM 0 HE ARG A 4 -23.275 -4.569 3.745 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -22.328 -6.880 6.239 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -21.431 -5.679 7.174 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -22.139 -3.028 4.971 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -21.324 -3.514 6.462 1.00 0.00 H new ATOM 78 N LYS A 5 -22.340 -5.135 -1.243 1.00 0.00 N ATOM 79 CA LYS A 5 -21.355 -5.071 -2.305 1.00 0.00 C ATOM 80 C LYS A 5 -20.581 -3.761 -2.228 1.00 0.00 C ATOM 81 O LYS A 5 -19.373 -3.746 -2.417 1.00 0.00 O ATOM 82 CB LYS A 5 -22.013 -5.206 -3.684 1.00 0.00 C ATOM 83 CG LYS A 5 -22.675 -3.930 -4.179 1.00 0.00 C ATOM 84 CD LYS A 5 -23.132 -4.057 -5.623 1.00 0.00 C ATOM 85 CE LYS A 5 -23.599 -2.721 -6.183 1.00 0.00 C ATOM 86 NZ LYS A 5 -24.799 -2.201 -5.468 1.00 0.00 N ATOM 0 H LYS A 5 -23.309 -5.139 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 5 -20.667 -5.906 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -21.258 -5.516 -4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -22.760 -5.999 -3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -23.531 -3.695 -3.546 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -21.975 -3.099 -4.091 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -22.313 -4.441 -6.232 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -23.943 -4.782 -5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -22.790 -1.994 -6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -23.829 -2.833 -7.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -25.557 -2.011 -6.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -25.125 -2.908 -4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -24.553 -1.321 -4.972 1.00 0.00 H new ATOM 100 N HIS A 6 -21.286 -2.658 -1.954 1.00 0.00 N ATOM 101 CA HIS A 6 -20.633 -1.354 -1.870 1.00 0.00 C ATOM 102 C HIS A 6 -19.681 -1.310 -0.681 1.00 0.00 C ATOM 103 O HIS A 6 -18.712 -0.553 -0.676 1.00 0.00 O ATOM 104 CB HIS A 6 -21.648 -0.190 -1.840 1.00 0.00 C ATOM 105 CG HIS A 6 -22.410 0.023 -0.558 1.00 0.00 C ATOM 106 ND1 HIS A 6 -22.563 -0.739 0.552 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -23.152 1.162 -0.334 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -23.385 -0.048 1.415 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -23.723 1.096 0.851 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.293 -2.644 -1.789 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.046 -1.219 -2.779 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.114 0.731 -2.073 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -22.370 -0.350 -2.640 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -23.251 1.985 -1.026 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.700 -0.386 2.391 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -24.325 1.809 1.263 1.00 0.00 H new ATOM 118 N PHE A 7 -19.934 -2.169 0.300 1.00 0.00 N ATOM 119 CA PHE A 7 -19.075 -2.270 1.469 1.00 0.00 C ATOM 120 C PHE A 7 -17.810 -3.020 1.079 1.00 0.00 C ATOM 121 O PHE A 7 -16.702 -2.640 1.434 1.00 0.00 O ATOM 122 CB PHE A 7 -19.795 -3.004 2.602 1.00 0.00 C ATOM 123 CG PHE A 7 -18.996 -3.088 3.873 1.00 0.00 C ATOM 124 CD1 PHE A 7 -18.740 -4.315 4.465 1.00 0.00 C ATOM 125 CD2 PHE A 7 -18.509 -1.941 4.477 1.00 0.00 C ATOM 126 CE1 PHE A 7 -18.012 -4.394 5.636 1.00 0.00 C ATOM 127 CE2 PHE A 7 -17.780 -2.015 5.646 1.00 0.00 C ATOM 128 CZ PHE A 7 -17.530 -3.242 6.228 1.00 0.00 C ATOM 0 H PHE A 7 -20.730 -2.806 0.307 1.00 0.00 H new ATOM 0 HA PHE A 7 -18.821 -1.271 1.823 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -20.738 -2.498 2.809 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -20.041 -4.013 2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -19.114 -5.218 4.006 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -18.702 -0.978 4.028 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -17.820 -5.355 6.089 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -17.405 -1.113 6.106 1.00 0.00 H new ATOM 0 HZ PHE A 7 -16.959 -3.301 7.143 1.00 0.00 H new ATOM 138 N ASN A 8 -17.996 -4.088 0.318 1.00 0.00 N ATOM 139 CA ASN A 8 -16.887 -4.894 -0.154 1.00 0.00 C ATOM 140 C ASN A 8 -15.963 -4.045 -1.014 1.00 0.00 C ATOM 141 O ASN A 8 -14.749 -4.134 -0.901 1.00 0.00 O ATOM 142 CB ASN A 8 -17.416 -6.091 -0.953 1.00 0.00 C ATOM 143 CG ASN A 8 -16.313 -6.988 -1.488 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.519 -6.585 -2.334 1.00 0.00 O ATOM 145 ND2 ASN A 8 -16.256 -8.217 -0.993 1.00 0.00 N ATOM 0 H ASN A 8 -18.913 -4.416 0.014 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.323 -5.268 0.700 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.078 -6.680 -0.318 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.016 -5.726 -1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.535 -8.863 -1.314 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -16.933 -8.516 -0.291 1.00 0.00 H new ATOM 152 N LYS A 9 -16.557 -3.214 -1.866 1.00 0.00 N ATOM 153 CA LYS A 9 -15.796 -2.340 -2.756 1.00 0.00 C ATOM 154 C LYS A 9 -14.825 -1.454 -1.986 1.00 0.00 C ATOM 155 O LYS A 9 -13.662 -1.327 -2.370 1.00 0.00 O ATOM 156 CB LYS A 9 -16.740 -1.475 -3.598 1.00 0.00 C ATOM 157 CG LYS A 9 -17.653 -2.280 -4.511 1.00 0.00 C ATOM 158 CD LYS A 9 -16.864 -3.157 -5.468 1.00 0.00 C ATOM 159 CE LYS A 9 -17.763 -4.146 -6.193 1.00 0.00 C ATOM 160 NZ LYS A 9 -16.999 -4.979 -7.163 1.00 0.00 N ATOM 0 H LYS A 9 -17.569 -3.127 -1.959 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.212 -2.981 -3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -17.351 -0.866 -2.932 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -16.148 -0.789 -4.204 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -18.313 -2.903 -3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.288 -1.601 -5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -16.350 -2.530 -6.197 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -16.096 -3.699 -4.916 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.253 -4.793 -5.465 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.549 -3.605 -6.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.646 -5.641 -7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.552 -4.364 -7.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.265 -5.515 -6.658 1.00 0.00 H new ATOM 174 N LEU A 10 -15.292 -0.841 -0.904 1.00 0.00 N ATOM 175 CA LEU A 10 -14.429 0.024 -0.112 1.00 0.00 C ATOM 176 C LEU A 10 -13.418 -0.809 0.669 1.00 0.00 C ATOM 177 O LEU A 10 -12.274 -0.400 0.825 1.00 0.00 O ATOM 178 CB LEU A 10 -15.242 0.951 0.810 1.00 0.00 C ATOM 179 CG LEU A 10 -16.104 0.274 1.880 1.00 0.00 C ATOM 180 CD1 LEU A 10 -15.306 0.026 3.154 1.00 0.00 C ATOM 181 CD2 LEU A 10 -17.341 1.111 2.175 1.00 0.00 C ATOM 0 H LEU A 10 -16.248 -0.925 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.878 0.671 -0.794 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -14.548 1.627 1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.893 1.565 0.187 1.00 0.00 H new ATOM 0 HG LEU A 10 -16.424 -0.694 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.944 -0.455 3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.457 -0.620 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -14.945 0.976 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.942 0.616 2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -17.038 2.094 2.534 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -17.930 1.223 1.265 1.00 0.00 H new ATOM 193 N VAL A 11 -13.836 -1.988 1.131 1.00 0.00 N ATOM 194 CA VAL A 11 -12.944 -2.877 1.874 1.00 0.00 C ATOM 195 C VAL A 11 -11.781 -3.330 0.999 1.00 0.00 C ATOM 196 O VAL A 11 -10.661 -3.428 1.468 1.00 0.00 O ATOM 197 CB VAL A 11 -13.681 -4.115 2.429 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.691 -5.112 3.022 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.708 -3.700 3.474 1.00 0.00 C ATOM 0 H VAL A 11 -14.782 -2.348 1.004 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.565 -2.303 2.719 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.202 -4.600 1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -13.232 -5.976 3.407 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.993 -5.435 2.249 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -12.139 -4.638 3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.218 -4.585 3.854 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.205 -3.190 4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.437 -3.028 3.021 1.00 0.00 H new ATOM 209 N LYS A 12 -12.045 -3.586 -0.278 1.00 0.00 N ATOM 210 CA LYS A 12 -10.991 -4.005 -1.200 1.00 0.00 C ATOM 211 C LYS A 12 -9.879 -2.966 -1.193 1.00 0.00 C ATOM 212 O LYS A 12 -8.692 -3.293 -1.190 1.00 0.00 O ATOM 213 CB LYS A 12 -11.534 -4.153 -2.627 1.00 0.00 C ATOM 214 CG LYS A 12 -12.606 -5.222 -2.803 1.00 0.00 C ATOM 215 CD LYS A 12 -12.060 -6.634 -2.638 1.00 0.00 C ATOM 216 CE LYS A 12 -12.262 -7.165 -1.226 1.00 0.00 C ATOM 217 NZ LYS A 12 -11.836 -8.589 -1.104 1.00 0.00 N ATOM 0 H LYS A 12 -12.972 -3.512 -0.697 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.609 -4.972 -0.873 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.943 -3.194 -2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.702 -4.381 -3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.401 -5.057 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.053 -5.123 -3.792 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.553 -7.298 -3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.997 -6.642 -2.879 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.695 -6.554 -0.523 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.313 -7.075 -0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.989 -8.915 -0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.395 -9.176 -1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.827 -8.671 -1.342 1.00 0.00 H new ATOM 231 N LYS A 13 -10.292 -1.705 -1.177 1.00 0.00 N ATOM 232 CA LYS A 13 -9.372 -0.584 -1.151 1.00 0.00 C ATOM 233 C LYS A 13 -8.744 -0.444 0.227 1.00 0.00 C ATOM 234 O LYS A 13 -7.572 -0.138 0.341 1.00 0.00 O ATOM 235 CB LYS A 13 -10.097 0.710 -1.539 1.00 0.00 C ATOM 236 CG LYS A 13 -10.242 0.909 -3.044 1.00 0.00 C ATOM 237 CD LYS A 13 -10.924 -0.273 -3.716 1.00 0.00 C ATOM 238 CE LYS A 13 -10.978 -0.097 -5.226 1.00 0.00 C ATOM 239 NZ LYS A 13 -11.516 -1.307 -5.906 1.00 0.00 N ATOM 0 H LYS A 13 -11.275 -1.435 -1.182 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.580 -0.770 -1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.088 0.710 -1.085 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.555 1.558 -1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.817 1.815 -3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.257 1.057 -3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.387 -1.190 -3.474 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.935 -0.382 -3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.601 0.764 -5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.978 0.117 -5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.537 -1.147 -6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.907 -2.123 -5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.480 -1.497 -5.566 1.00 0.00 H new ATOM 253 N VAL A 14 -9.538 -0.684 1.265 1.00 0.00 N ATOM 254 CA VAL A 14 -9.066 -0.593 2.643 1.00 0.00 C ATOM 255 C VAL A 14 -7.928 -1.575 2.894 1.00 0.00 C ATOM 256 O VAL A 14 -6.880 -1.202 3.394 1.00 0.00 O ATOM 257 CB VAL A 14 -10.210 -0.867 3.647 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.669 -1.043 5.061 1.00 0.00 C ATOM 259 CG2 VAL A 14 -11.239 0.255 3.606 1.00 0.00 C ATOM 0 H VAL A 14 -10.520 -0.945 1.177 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.702 0.423 2.793 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.698 -1.797 3.354 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.495 -1.234 5.746 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -8.977 -1.885 5.084 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.147 -0.136 5.367 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.036 0.044 4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.759 1.198 3.866 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.659 0.327 2.603 1.00 0.00 H new ATOM 269 N LYS A 15 -8.143 -2.830 2.531 1.00 0.00 N ATOM 270 CA LYS A 15 -7.138 -3.864 2.708 1.00 0.00 C ATOM 271 C LYS A 15 -5.869 -3.489 1.965 1.00 0.00 C ATOM 272 O LYS A 15 -4.766 -3.682 2.473 1.00 0.00 O ATOM 273 CB LYS A 15 -7.661 -5.221 2.219 1.00 0.00 C ATOM 274 CG LYS A 15 -8.872 -5.725 2.994 1.00 0.00 C ATOM 275 CD LYS A 15 -8.556 -5.987 4.464 1.00 0.00 C ATOM 276 CE LYS A 15 -7.936 -7.363 4.689 1.00 0.00 C ATOM 277 NZ LYS A 15 -6.583 -7.495 4.077 1.00 0.00 N ATOM 0 H LYS A 15 -9.012 -3.158 2.109 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.913 -3.949 3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.923 -5.141 1.164 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.861 -5.957 2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.676 -4.992 2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.237 -6.644 2.535 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.873 -5.220 4.828 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.471 -5.904 5.050 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.865 -7.554 5.760 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.594 -8.125 4.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.003 -8.139 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.673 -7.877 3.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.127 -6.561 4.037 1.00 0.00 H new ATOM 291 N HIS A 16 -6.030 -2.936 0.767 1.00 0.00 N ATOM 292 CA HIS A 16 -4.883 -2.522 -0.024 1.00 0.00 C ATOM 293 C HIS A 16 -4.162 -1.362 0.641 1.00 0.00 C ATOM 294 O HIS A 16 -2.956 -1.354 0.704 1.00 0.00 O ATOM 295 CB HIS A 16 -5.287 -2.106 -1.436 1.00 0.00 C ATOM 296 CG HIS A 16 -4.121 -1.632 -2.250 1.00 0.00 C ATOM 297 ND1 HIS A 16 -3.145 -2.480 -2.732 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.753 -0.386 -2.633 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.230 -1.776 -3.373 1.00 0.00 C ATOM 300 NE2 HIS A 16 -2.577 -0.508 -3.328 1.00 0.00 N ATOM 0 H HIS A 16 -6.935 -2.767 0.328 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.219 -3.384 -0.089 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.758 -2.950 -1.939 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.032 -1.313 -1.378 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.286 0.531 -2.429 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.348 -2.173 -3.852 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.054 0.263 -3.744 1.00 0.00 H new ATOM 309 N THR A 17 -4.910 -0.379 1.119 1.00 0.00 N ATOM 310 CA THR A 17 -4.322 0.791 1.762 1.00 0.00 C ATOM 311 C THR A 17 -3.556 0.393 3.019 1.00 0.00 C ATOM 312 O THR A 17 -2.418 0.810 3.222 1.00 0.00 O ATOM 313 CB THR A 17 -5.403 1.837 2.115 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.084 2.256 0.923 1.00 0.00 O ATOM 315 CG2 THR A 17 -4.793 3.051 2.803 1.00 0.00 C ATOM 0 H THR A 17 -5.929 -0.367 1.074 1.00 0.00 H new ATOM 0 HA THR A 17 -3.626 1.239 1.052 1.00 0.00 H new ATOM 0 HB THR A 17 -6.110 1.371 2.801 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.647 1.524 0.593 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.579 3.769 3.039 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.300 2.738 3.723 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.063 3.516 2.140 1.00 0.00 H new ATOM 323 N ILE A 18 -4.178 -0.433 3.850 1.00 0.00 N ATOM 324 CA ILE A 18 -3.547 -0.898 5.076 1.00 0.00 C ATOM 325 C ILE A 18 -2.218 -1.566 4.757 1.00 0.00 C ATOM 326 O ILE A 18 -1.195 -1.268 5.369 1.00 0.00 O ATOM 327 CB ILE A 18 -4.444 -1.902 5.841 1.00 0.00 C ATOM 328 CG1 ILE A 18 -5.756 -1.239 6.272 1.00 0.00 C ATOM 329 CG2 ILE A 18 -3.706 -2.455 7.056 1.00 0.00 C ATOM 330 CD1 ILE A 18 -6.742 -2.200 6.904 1.00 0.00 C ATOM 0 H ILE A 18 -5.119 -0.794 3.696 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.389 -0.026 5.710 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.681 -2.728 5.170 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.534 -0.441 6.980 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.221 -0.774 5.403 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -4.350 -3.159 7.583 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.800 -2.966 6.730 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.440 -1.636 7.724 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.647 -1.661 7.184 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.993 -2.985 6.191 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.296 -2.647 7.793 1.00 0.00 H new ATOM 342 N SER A 19 -2.244 -2.469 3.788 1.00 0.00 N ATOM 343 CA SER A 19 -1.044 -3.184 3.382 1.00 0.00 C ATOM 344 C SER A 19 -0.016 -2.245 2.736 1.00 0.00 C ATOM 345 O SER A 19 1.138 -2.200 3.146 1.00 0.00 O ATOM 346 CB SER A 19 -1.411 -4.313 2.413 1.00 0.00 C ATOM 347 OG SER A 19 -2.328 -5.220 3.001 1.00 0.00 O ATOM 0 H SER A 19 -3.084 -2.724 3.268 1.00 0.00 H new ATOM 0 HA SER A 19 -0.588 -3.608 4.277 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.845 -3.890 1.507 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.509 -4.847 2.115 1.00 0.00 H new ATOM 0 HG SER A 19 -3.237 -4.864 2.921 1.00 0.00 H new ATOM 353 N GLU A 20 -0.445 -1.509 1.719 1.00 0.00 N ATOM 354 CA GLU A 20 0.424 -0.582 0.989 1.00 0.00 C ATOM 355 C GLU A 20 1.251 0.274 1.938 1.00 0.00 C ATOM 356 O GLU A 20 2.407 0.585 1.652 1.00 0.00 O ATOM 357 CB GLU A 20 -0.385 0.318 0.046 1.00 0.00 C ATOM 358 CG GLU A 20 0.497 1.130 -0.896 1.00 0.00 C ATOM 359 CD GLU A 20 -0.282 2.065 -1.804 1.00 0.00 C ATOM 360 OE1 GLU A 20 -1.092 1.571 -2.619 1.00 0.00 O ATOM 361 OE2 GLU A 20 -0.079 3.291 -1.705 1.00 0.00 O ATOM 0 H GLU A 20 -1.404 -1.534 1.373 1.00 0.00 H new ATOM 0 HA GLU A 20 1.104 -1.190 0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.066 -0.298 -0.542 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.999 0.997 0.637 1.00 0.00 H new ATOM 0 HG2 GLU A 20 1.203 1.715 -0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.084 0.447 -1.510 1.00 0.00 H new ATOM 368 N THR A 21 0.652 0.650 3.059 1.00 0.00 N ATOM 369 CA THR A 21 1.324 1.474 4.056 1.00 0.00 C ATOM 370 C THR A 21 2.708 0.928 4.409 1.00 0.00 C ATOM 371 O THR A 21 3.692 1.667 4.427 1.00 0.00 O ATOM 372 CB THR A 21 0.491 1.554 5.349 1.00 0.00 C ATOM 373 OG1 THR A 21 -0.838 1.992 5.048 1.00 0.00 O ATOM 374 CG2 THR A 21 1.127 2.505 6.352 1.00 0.00 C ATOM 0 H THR A 21 -0.305 0.396 3.303 1.00 0.00 H new ATOM 0 HA THR A 21 1.434 2.465 3.616 1.00 0.00 H new ATOM 0 HB THR A 21 0.457 0.558 5.791 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.311 1.288 4.557 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.518 2.542 7.255 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.128 2.153 6.603 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.192 3.502 5.917 1.00 0.00 H new ATOM 382 N ALA A 22 2.778 -0.367 4.702 1.00 0.00 N ATOM 383 CA ALA A 22 4.041 -0.989 5.073 1.00 0.00 C ATOM 384 C ALA A 22 4.215 -2.365 4.435 1.00 0.00 C ATOM 385 O ALA A 22 4.731 -3.287 5.067 1.00 0.00 O ATOM 386 CB ALA A 22 4.141 -1.094 6.589 1.00 0.00 C ATOM 0 H ALA A 22 1.979 -1.001 4.690 1.00 0.00 H new ATOM 0 HA ALA A 22 4.844 -0.355 4.696 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.088 -1.560 6.860 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.089 -0.097 7.027 1.00 0.00 H new ATOM 0 HB3 ALA A 22 3.317 -1.700 6.967 1.00 0.00 H new ATOM 392 N HIS A 23 3.804 -2.504 3.177 1.00 0.00 N ATOM 393 CA HIS A 23 3.953 -3.780 2.487 1.00 0.00 C ATOM 394 C HIS A 23 4.816 -3.630 1.245 1.00 0.00 C ATOM 395 O HIS A 23 4.859 -4.518 0.429 1.00 0.00 O ATOM 396 CB HIS A 23 2.590 -4.397 2.102 1.00 0.00 C ATOM 397 CG HIS A 23 2.005 -3.932 0.791 1.00 0.00 C ATOM 398 ND1 HIS A 23 2.371 -2.942 -0.062 1.00 0.00 N flip ATOM 399 CD2 HIS A 23 0.892 -4.522 0.220 1.00 0.00 C flip ATOM 400 CE1 HIS A 23 1.482 -2.954 -1.113 1.00 0.00 C flip ATOM 401 NE2 HIS A 23 0.601 -3.915 -0.915 1.00 0.00 N flip ATOM 0 H HIS A 23 3.373 -1.763 2.624 1.00 0.00 H new ATOM 0 HA HIS A 23 4.444 -4.457 3.186 1.00 0.00 H new ATOM 0 HB2 HIS A 23 2.701 -5.481 2.065 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.876 -4.177 2.895 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.344 -5.353 0.639 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.503 -2.286 -1.961 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.175 -4.150 -1.535 1.00 0.00 H new ATOM 410 N VAL A 24 5.490 -2.503 1.090 1.00 0.00 N ATOM 411 CA VAL A 24 6.324 -2.293 -0.089 1.00 0.00 C ATOM 412 C VAL A 24 7.464 -3.306 -0.149 1.00 0.00 C ATOM 413 O VAL A 24 7.791 -3.813 -1.214 1.00 0.00 O ATOM 414 CB VAL A 24 6.875 -0.854 -0.156 1.00 0.00 C ATOM 415 CG1 VAL A 24 8.049 -0.755 -1.123 1.00 0.00 C ATOM 416 CG2 VAL A 24 5.766 0.103 -0.571 1.00 0.00 C ATOM 0 H VAL A 24 5.480 -1.728 1.753 1.00 0.00 H new ATOM 0 HA VAL A 24 5.685 -2.443 -0.959 1.00 0.00 H new ATOM 0 HB VAL A 24 7.237 -0.579 0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.415 0.272 -1.148 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.849 -1.417 -0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.724 -1.048 -2.121 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.160 1.118 -0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.386 -0.184 -1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.957 0.060 0.158 1.00 0.00 H new ATOM 426 N ALA A 25 8.057 -3.606 0.997 1.00 0.00 N ATOM 427 CA ALA A 25 9.152 -4.569 1.054 1.00 0.00 C ATOM 428 C ALA A 25 8.659 -5.998 0.821 1.00 0.00 C ATOM 429 O ALA A 25 9.419 -6.856 0.373 1.00 0.00 O ATOM 430 CB ALA A 25 9.882 -4.469 2.386 1.00 0.00 C ATOM 0 H ALA A 25 7.802 -3.200 1.897 1.00 0.00 H new ATOM 0 HA ALA A 25 9.848 -4.324 0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.695 -5.194 2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.288 -3.464 2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.186 -4.677 3.199 1.00 0.00 H new ATOM 436 N LYS A 26 7.393 -6.263 1.150 1.00 0.00 N ATOM 437 CA LYS A 26 6.833 -7.609 0.989 1.00 0.00 C ATOM 438 C LYS A 26 6.183 -7.815 -0.387 1.00 0.00 C ATOM 439 O LYS A 26 6.306 -8.875 -0.988 1.00 0.00 O ATOM 440 CB LYS A 26 5.818 -7.917 2.102 1.00 0.00 C ATOM 441 CG LYS A 26 4.468 -7.242 1.928 1.00 0.00 C ATOM 442 CD LYS A 26 3.432 -7.779 2.913 1.00 0.00 C ATOM 443 CE LYS A 26 3.152 -9.264 2.702 1.00 0.00 C ATOM 444 NZ LYS A 26 2.601 -9.544 1.346 1.00 0.00 N ATOM 0 H LYS A 26 6.742 -5.573 1.525 1.00 0.00 H new ATOM 0 HA LYS A 26 7.669 -8.304 1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.667 -8.995 2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.242 -7.611 3.058 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.579 -6.167 2.068 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.114 -7.396 0.909 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.784 -7.619 3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.504 -7.217 2.804 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.073 -9.830 2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.447 -9.610 3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.755 -10.143 1.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.345 -8.648 0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.317 -10.036 0.775 1.00 0.00 H new ATOM 458 N ASP A 27 5.487 -6.802 -0.865 1.00 0.00 N ATOM 459 CA ASP A 27 4.801 -6.849 -2.152 1.00 0.00 C ATOM 460 C ASP A 27 5.610 -6.137 -3.230 1.00 0.00 C ATOM 461 O ASP A 27 5.068 -5.743 -4.264 1.00 0.00 O ATOM 462 CB ASP A 27 3.412 -6.200 -2.047 1.00 0.00 C ATOM 463 CG ASP A 27 2.335 -7.137 -1.527 1.00 0.00 C ATOM 464 OD1 ASP A 27 2.429 -7.577 -0.362 1.00 0.00 O ATOM 465 OD2 ASP A 27 1.382 -7.421 -2.280 1.00 0.00 O ATOM 0 H ASP A 27 5.378 -5.916 -0.372 1.00 0.00 H new ATOM 0 HA ASP A 27 4.691 -7.898 -2.429 1.00 0.00 H new ATOM 0 HB2 ASP A 27 3.475 -5.333 -1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.117 -5.833 -3.030 1.00 0.00 H new ATOM 470 N THR A 28 6.904 -5.966 -2.990 1.00 0.00 N ATOM 471 CA THR A 28 7.772 -5.295 -3.952 1.00 0.00 C ATOM 472 C THR A 28 7.804 -6.062 -5.275 1.00 0.00 C ATOM 473 O THR A 28 7.622 -5.484 -6.346 1.00 0.00 O ATOM 474 CB THR A 28 9.209 -5.110 -3.405 1.00 0.00 C ATOM 475 OG1 THR A 28 10.054 -4.544 -4.412 1.00 0.00 O ATOM 476 CG2 THR A 28 9.799 -6.427 -2.920 1.00 0.00 C ATOM 0 H THR A 28 7.375 -6.281 -2.142 1.00 0.00 H new ATOM 0 HA THR A 28 7.355 -4.303 -4.126 1.00 0.00 H new ATOM 0 HB THR A 28 9.151 -4.431 -2.554 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.959 -4.431 -4.054 1.00 0.00 H new ATOM 0 HG21 THR A 28 10.808 -6.257 -2.544 1.00 0.00 H new ATOM 0 HG22 THR A 28 9.177 -6.832 -2.122 1.00 0.00 H new ATOM 0 HG23 THR A 28 9.835 -7.136 -3.747 1.00 0.00 H new ATOM 484 N ALA A 29 8.008 -7.372 -5.191 1.00 0.00 N ATOM 485 CA ALA A 29 8.033 -8.220 -6.376 1.00 0.00 C ATOM 486 C ALA A 29 6.629 -8.719 -6.694 1.00 0.00 C ATOM 487 O ALA A 29 6.271 -8.914 -7.852 1.00 0.00 O ATOM 488 CB ALA A 29 8.981 -9.393 -6.178 1.00 0.00 C ATOM 0 H ALA A 29 8.159 -7.870 -4.313 1.00 0.00 H new ATOM 0 HA ALA A 29 8.394 -7.628 -7.217 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.985 -10.013 -7.074 1.00 0.00 H new ATOM 0 HB2 ALA A 29 9.988 -9.020 -5.991 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.651 -9.988 -5.326 1.00 0.00 H new ATOM 494 N VAL A 30 5.845 -8.932 -5.642 1.00 0.00 N ATOM 495 CA VAL A 30 4.476 -9.417 -5.780 1.00 0.00 C ATOM 496 C VAL A 30 3.639 -8.490 -6.658 1.00 0.00 C ATOM 497 O VAL A 30 2.979 -8.939 -7.592 1.00 0.00 O ATOM 498 CB VAL A 30 3.797 -9.561 -4.401 1.00 0.00 C ATOM 499 CG1 VAL A 30 2.343 -9.987 -4.550 1.00 0.00 C ATOM 500 CG2 VAL A 30 4.560 -10.550 -3.528 1.00 0.00 C ATOM 0 H VAL A 30 6.137 -8.775 -4.677 1.00 0.00 H new ATOM 0 HA VAL A 30 4.533 -10.395 -6.257 1.00 0.00 H new ATOM 0 HB VAL A 30 3.814 -8.586 -3.913 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.889 -10.081 -3.564 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.802 -9.238 -5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.296 -10.947 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.066 -10.638 -2.560 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.580 -11.525 -4.015 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.581 -10.196 -3.383 1.00 0.00 H new ATOM 510 N ILE A 31 3.662 -7.198 -6.359 1.00 0.00 N ATOM 511 CA ILE A 31 2.892 -6.233 -7.132 1.00 0.00 C ATOM 512 C ILE A 31 3.580 -5.892 -8.447 1.00 0.00 C ATOM 513 O ILE A 31 2.930 -5.820 -9.480 1.00 0.00 O ATOM 514 CB ILE A 31 2.612 -4.941 -6.335 1.00 0.00 C ATOM 515 CG1 ILE A 31 1.690 -5.252 -5.154 1.00 0.00 C ATOM 516 CG2 ILE A 31 1.986 -3.879 -7.233 1.00 0.00 C ATOM 517 CD1 ILE A 31 1.365 -4.048 -4.297 1.00 0.00 C ATOM 0 H ILE A 31 4.201 -6.796 -5.592 1.00 0.00 H new ATOM 0 HA ILE A 31 1.936 -6.709 -7.351 1.00 0.00 H new ATOM 0 HB ILE A 31 3.557 -4.550 -5.956 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.761 -5.677 -5.533 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.158 -6.014 -4.531 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.797 -2.977 -6.652 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.667 -3.647 -8.052 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.046 -4.253 -7.638 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.707 -4.349 -3.481 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.286 -3.634 -3.887 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.867 -3.293 -4.905 1.00 0.00 H new ATOM 529 N ALA A 32 4.891 -5.679 -8.411 1.00 0.00 N ATOM 530 CA ALA A 32 5.631 -5.343 -9.622 1.00 0.00 C ATOM 531 C ALA A 32 5.453 -6.418 -10.690 1.00 0.00 C ATOM 532 O ALA A 32 5.172 -6.116 -11.845 1.00 0.00 O ATOM 533 CB ALA A 32 7.108 -5.148 -9.309 1.00 0.00 C ATOM 0 H ALA A 32 5.459 -5.732 -7.565 1.00 0.00 H new ATOM 0 HA ALA A 32 5.230 -4.407 -10.012 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.644 -4.898 -10.225 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.223 -4.338 -8.588 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.516 -6.068 -8.890 1.00 0.00 H new ATOM 539 N GLY A 33 5.618 -7.670 -10.292 1.00 0.00 N ATOM 540 CA GLY A 33 5.476 -8.775 -11.223 1.00 0.00 C ATOM 541 C GLY A 33 4.031 -9.165 -11.472 1.00 0.00 C ATOM 542 O GLY A 33 3.582 -9.220 -12.618 1.00 0.00 O ATOM 0 H GLY A 33 5.849 -7.944 -9.337 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.941 -8.505 -12.171 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.017 -9.639 -10.837 1.00 0.00 H new ATOM 546 N SER A 34 3.299 -9.447 -10.401 1.00 0.00 N ATOM 547 CA SER A 34 1.901 -9.849 -10.520 1.00 0.00 C ATOM 548 C SER A 34 0.963 -8.652 -10.358 1.00 0.00 C ATOM 549 O SER A 34 0.016 -8.687 -9.570 1.00 0.00 O ATOM 550 CB SER A 34 1.571 -10.939 -9.495 1.00 0.00 C ATOM 551 OG SER A 34 0.407 -11.659 -9.870 1.00 0.00 O ATOM 0 H SER A 34 3.648 -9.405 -9.443 1.00 0.00 H new ATOM 0 HA SER A 34 1.750 -10.254 -11.521 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.413 -11.625 -9.405 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.422 -10.487 -8.514 1.00 0.00 H new ATOM 0 HG SER A 34 0.219 -12.349 -9.200 1.00 0.00 H new ATOM 557 N GLY A 35 1.229 -7.596 -11.117 1.00 0.00 N ATOM 558 CA GLY A 35 0.395 -6.410 -11.049 1.00 0.00 C ATOM 559 C GLY A 35 0.786 -5.367 -12.078 1.00 0.00 C ATOM 560 O GLY A 35 0.027 -5.081 -13.000 1.00 0.00 O ATOM 0 H GLY A 35 2.005 -7.539 -11.777 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.647 -6.693 -11.200 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.466 -5.976 -10.051 1.00 0.00 H new ATOM 564 N ALA A 36 1.976 -4.808 -11.927 1.00 0.00 N ATOM 565 CA ALA A 36 2.469 -3.797 -12.847 1.00 0.00 C ATOM 566 C ALA A 36 2.844 -4.420 -14.184 1.00 0.00 C ATOM 567 O ALA A 36 2.477 -3.912 -15.243 1.00 0.00 O ATOM 568 CB ALA A 36 3.665 -3.074 -12.242 1.00 0.00 C ATOM 0 H ALA A 36 2.621 -5.039 -11.172 1.00 0.00 H new ATOM 0 HA ALA A 36 1.673 -3.073 -13.022 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.025 -2.319 -12.941 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.366 -2.593 -11.310 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.460 -3.792 -12.041 1.00 0.00 H new ATOM 574 N ALA A 37 3.582 -5.520 -14.127 1.00 0.00 N ATOM 575 CA ALA A 37 4.024 -6.215 -15.327 1.00 0.00 C ATOM 576 C ALA A 37 2.849 -6.786 -16.114 1.00 0.00 C ATOM 577 O ALA A 37 2.805 -6.677 -17.338 1.00 0.00 O ATOM 578 CB ALA A 37 5.006 -7.320 -14.966 1.00 0.00 C ATOM 0 H ALA A 37 3.889 -5.952 -13.256 1.00 0.00 H new ATOM 0 HA ALA A 37 4.525 -5.487 -15.965 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.328 -7.831 -15.873 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.873 -6.888 -14.466 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.522 -8.034 -14.300 1.00 0.00 H new ATOM 584 N VAL A 38 1.911 -7.415 -15.412 1.00 0.00 N ATOM 585 CA VAL A 38 0.755 -8.020 -16.068 1.00 0.00 C ATOM 586 C VAL A 38 -0.143 -6.983 -16.735 1.00 0.00 C ATOM 587 O VAL A 38 -0.615 -7.208 -17.838 1.00 0.00 O ATOM 588 CB VAL A 38 -0.079 -8.888 -15.107 1.00 0.00 C ATOM 589 CG1 VAL A 38 0.750 -10.056 -14.595 1.00 0.00 C ATOM 590 CG2 VAL A 38 -0.622 -8.060 -13.951 1.00 0.00 C ATOM 0 H VAL A 38 1.927 -7.519 -14.397 1.00 0.00 H new ATOM 0 HA VAL A 38 1.168 -8.666 -16.843 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.931 -9.285 -15.659 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.147 -10.660 -13.917 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.074 -10.669 -15.436 1.00 0.00 H new ATOM 0 HG13 VAL A 38 1.623 -9.677 -14.064 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.207 -8.699 -13.289 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.208 -7.624 -13.395 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.256 -7.264 -14.340 1.00 0.00 H new ATOM 600 N VAL A 39 -0.373 -5.844 -16.084 1.00 0.00 N ATOM 601 CA VAL A 39 -1.208 -4.807 -16.686 1.00 0.00 C ATOM 602 C VAL A 39 -0.569 -4.343 -17.987 1.00 0.00 C ATOM 603 O VAL A 39 -1.249 -4.128 -18.991 1.00 0.00 O ATOM 604 CB VAL A 39 -1.419 -3.601 -15.743 1.00 0.00 C ATOM 605 CG1 VAL A 39 -2.056 -2.431 -16.487 1.00 0.00 C ATOM 606 CG2 VAL A 39 -2.282 -4.004 -14.554 1.00 0.00 C ATOM 0 H VAL A 39 -0.003 -5.619 -15.161 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.190 -5.239 -16.878 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.443 -3.281 -15.378 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.194 -1.595 -15.801 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.407 -2.124 -17.307 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.023 -2.737 -16.885 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.422 -3.145 -13.898 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.252 -4.351 -14.910 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.790 -4.805 -14.002 1.00 0.00 H new ATOM 616 N ALA A 40 0.753 -4.225 -17.963 1.00 0.00 N ATOM 617 CA ALA A 40 1.507 -3.822 -19.139 1.00 0.00 C ATOM 618 C ALA A 40 1.403 -4.887 -20.229 1.00 0.00 C ATOM 619 O ALA A 40 1.391 -4.576 -21.418 1.00 0.00 O ATOM 620 CB ALA A 40 2.962 -3.566 -18.775 1.00 0.00 C ATOM 0 H ALA A 40 1.325 -4.404 -17.138 1.00 0.00 H new ATOM 0 HA ALA A 40 1.082 -2.895 -19.524 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.513 -3.265 -19.666 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.016 -2.772 -18.030 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.401 -4.477 -18.368 1.00 0.00 H new ATOM 626 N ALA A 41 1.325 -6.149 -19.810 1.00 0.00 N ATOM 627 CA ALA A 41 1.214 -7.262 -20.747 1.00 0.00 C ATOM 628 C ALA A 41 -0.158 -7.262 -21.419 1.00 0.00 C ATOM 629 O ALA A 41 -0.259 -7.324 -22.643 1.00 0.00 O ATOM 630 CB ALA A 41 1.458 -8.585 -20.033 1.00 0.00 C ATOM 0 H ALA A 41 1.337 -6.425 -18.828 1.00 0.00 H new ATOM 0 HA ALA A 41 1.975 -7.140 -21.518 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.371 -9.405 -20.746 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.458 -8.585 -19.599 1.00 0.00 H new ATOM 0 HB3 ALA A 41 0.719 -8.713 -19.242 1.00 0.00 H new ATOM 636 N THR A 42 -1.200 -7.172 -20.595 1.00 0.00 N ATOM 637 CA THR A 42 -2.584 -7.145 -21.057 1.00 0.00 C ATOM 638 C THR A 42 -3.030 -8.503 -21.614 1.00 0.00 C ATOM 639 O THR A 42 -4.196 -8.885 -21.372 1.00 0.00 O ATOM 640 CB THR A 42 -2.790 -6.047 -22.121 1.00 0.00 C ATOM 641 OG1 THR A 42 -2.203 -4.816 -21.669 1.00 0.00 O ATOM 642 CG2 THR A 42 -4.272 -5.824 -22.393 1.00 0.00 C ATOM 643 OXT THR A 42 -2.211 -9.180 -22.270 1.00 0.00 O ATOM 0 H THR A 42 -1.106 -7.115 -19.581 1.00 0.00 H new ATOM 0 HA THR A 42 -3.202 -6.918 -20.188 1.00 0.00 H new ATOM 0 HB THR A 42 -2.309 -6.373 -23.043 1.00 0.00 H new ATOM 0 HG1 THR A 42 -2.104 -4.839 -20.694 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.390 -5.045 -23.146 1.00 0.00 H new ATOM 0 HG22 THR A 42 -4.719 -6.750 -22.755 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.769 -5.517 -21.473 1.00 0.00 H new TER 651 THR A 42