USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Set 1.1: A 50 THR OG1 : rot 162:sc= 0 USER MOD Set 1.2: A 53 GLN :FLIP amide:sc= -1.51 F(o=-4.5!,f=-1.5) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -167:sc= 0 (180deg=-0.107) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.568 F(o=-1.1,f=-0.57) USER MOD Single : A 9 GLN : amide:sc= -0.0734 X(o=-0.073,f=-0.00038) USER MOD Single : A 11 LYS NZ :NH3+ 147:sc= -0.0162 (180deg=-0.365) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.17 X(o=-0.17,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 170:sc=-0.00316 (180deg=-0.123) USER MOD Single : A 27 ASN : amide:sc=-0.00531 X(o=-0.0053,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -167:sc= -0.0602 (180deg=-0.258) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.74) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -27.350 29.277 3.722 1.00 0.00 N ATOM 2 CA MET A 1 -28.018 29.170 5.030 1.00 0.00 C ATOM 3 C MET A 1 -27.010 28.756 6.092 1.00 0.00 C ATOM 4 O MET A 1 -26.757 27.564 6.294 1.00 0.00 O ATOM 5 CB MET A 1 -29.200 28.212 4.947 1.00 0.00 C ATOM 6 CG MET A 1 -30.340 28.825 4.174 1.00 0.00 C ATOM 7 SD MET A 1 -31.706 27.608 4.159 1.00 0.00 S ATOM 8 CE MET A 1 -32.794 28.351 5.388 1.00 0.00 C ATOM 0 H1 MET A 1 -27.977 29.766 3.051 1.00 0.00 H new ATOM 0 H2 MET A 1 -26.467 29.816 3.826 1.00 0.00 H new ATOM 0 H3 MET A 1 -27.134 28.325 3.363 1.00 0.00 H new ATOM 0 HA MET A 1 -28.418 30.142 5.317 1.00 0.00 H new ATOM 0 HB2 MET A 1 -28.888 27.285 4.467 1.00 0.00 H new ATOM 0 HB3 MET A 1 -29.535 27.954 5.952 1.00 0.00 H new ATOM 0 HG2 MET A 1 -30.661 29.757 4.638 1.00 0.00 H new ATOM 0 HG3 MET A 1 -30.029 29.066 3.157 1.00 0.00 H new ATOM 0 HE1 MET A 1 -33.685 27.734 5.506 1.00 0.00 H new ATOM 0 HE2 MET A 1 -32.271 28.420 6.342 1.00 0.00 H new ATOM 0 HE3 MET A 1 -33.085 29.349 5.060 1.00 0.00 H new ATOM 20 N GLN A 2 -26.192 29.726 6.506 1.00 0.00 N ATOM 21 CA GLN A 2 -25.206 29.495 7.548 1.00 0.00 C ATOM 22 C GLN A 2 -24.228 28.398 7.149 1.00 0.00 C ATOM 23 O GLN A 2 -24.204 27.955 6.000 1.00 0.00 O ATOM 24 CB GLN A 2 -25.826 29.228 8.919 1.00 0.00 C ATOM 25 CG GLN A 2 -26.475 27.867 9.060 1.00 0.00 C ATOM 26 CD GLN A 2 -26.791 27.506 10.492 1.00 0.00 C ATOM 27 OE1 GLN A 2 -25.956 27.603 11.386 1.00 0.00 O ATOM 28 NE2 GLN A 2 -28.006 27.000 10.691 1.00 0.00 N ATOM 0 H GLN A 2 -26.198 30.675 6.133 1.00 0.00 H new ATOM 0 HA GLN A 2 -24.647 30.425 7.652 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -25.052 29.328 9.680 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -26.573 29.996 9.122 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -27.395 27.848 8.475 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -25.813 27.110 8.638 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -28.667 26.940 9.916 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -28.276 26.673 11.618 1.00 0.00 H new ATOM 37 N ARG A 3 -23.311 28.089 8.063 1.00 0.00 N ATOM 38 CA ARG A 3 -22.193 27.209 7.751 1.00 0.00 C ATOM 39 C ARG A 3 -21.456 26.814 9.026 1.00 0.00 C ATOM 40 O ARG A 3 -21.324 27.614 9.954 1.00 0.00 O ATOM 41 CB ARG A 3 -21.214 27.864 6.767 1.00 0.00 C ATOM 42 CG ARG A 3 -20.482 29.080 7.317 1.00 0.00 C ATOM 43 CD ARG A 3 -19.033 29.057 6.963 1.00 0.00 C ATOM 44 NE ARG A 3 -18.371 30.314 7.282 1.00 0.00 N ATOM 45 CZ ARG A 3 -17.384 30.828 6.546 1.00 0.00 C ATOM 46 NH1 ARG A 3 -16.802 30.128 5.577 1.00 0.00 N ATOM 47 NH2 ARG A 3 -16.934 32.052 6.825 1.00 0.00 N ATOM 0 H ARG A 3 -23.322 28.435 9.022 1.00 0.00 H new ATOM 0 HA ARG A 3 -22.602 26.316 7.278 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -20.478 27.122 6.459 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -21.762 28.160 5.872 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -20.939 29.988 6.924 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -20.592 29.112 8.401 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -18.543 28.244 7.498 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -18.924 28.850 5.898 1.00 0.00 H new ATOM 0 HE ARG A 3 -18.677 30.827 8.109 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -17.108 29.175 5.382 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -16.049 30.544 5.029 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -17.344 32.583 7.593 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.180 32.457 6.270 1.00 0.00 H new ATOM 61 N GLY A 4 -21.173 25.520 9.143 1.00 0.00 N ATOM 62 CA GLY A 4 -20.675 24.958 10.392 1.00 0.00 C ATOM 63 C GLY A 4 -21.100 23.500 10.527 1.00 0.00 C ATOM 64 O GLY A 4 -21.776 22.955 9.654 1.00 0.00 O ATOM 0 H GLY A 4 -21.280 24.842 8.388 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.588 25.031 10.423 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.057 25.534 11.235 1.00 0.00 H new ATOM 68 N ASN A 5 -20.523 22.828 11.519 1.00 0.00 N ATOM 69 CA ASN A 5 -20.655 21.382 11.638 1.00 0.00 C ATOM 70 C ASN A 5 -20.036 20.691 10.427 1.00 0.00 C ATOM 71 O ASN A 5 -20.261 19.503 10.194 1.00 0.00 O ATOM 72 CB ASN A 5 -22.097 20.970 11.925 1.00 0.00 C ATOM 73 CG ASN A 5 -22.266 20.268 13.259 1.00 0.00 C ATOM 74 OD1 ASN A 5 -22.395 19.036 13.315 1.00 0.00 O ATOM 75 ND2 ASN A 5 -22.258 21.045 14.341 1.00 0.00 N ATOM 0 H ASN A 5 -19.960 23.262 12.251 1.00 0.00 H new ATOM 0 HA ASN A 5 -20.090 21.042 12.506 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -22.731 21.856 11.906 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -22.445 20.311 11.129 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -22.361 20.631 15.267 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -22.149 22.054 14.243 1.00 0.00 H new ATOM 82 N PHE A 6 -19.094 21.386 9.795 1.00 0.00 N ATOM 83 CA PHE A 6 -18.255 20.775 8.772 1.00 0.00 C ATOM 84 C PHE A 6 -17.294 21.807 8.189 1.00 0.00 C ATOM 85 O PHE A 6 -17.657 22.966 7.989 1.00 0.00 O ATOM 86 CB PHE A 6 -19.060 20.128 7.616 1.00 0.00 C ATOM 87 CG PHE A 6 -19.953 21.113 6.919 1.00 0.00 C ATOM 88 CD1 PHE A 6 -21.229 21.311 7.454 1.00 0.00 C ATOM 89 CD2 PHE A 6 -19.563 21.840 5.795 1.00 0.00 C ATOM 90 CE1 PHE A 6 -22.126 22.182 6.856 1.00 0.00 C ATOM 91 CE2 PHE A 6 -20.454 22.719 5.171 1.00 0.00 C ATOM 92 CZ PHE A 6 -21.752 22.859 5.693 1.00 0.00 C ATOM 0 H PHE A 6 -18.894 22.370 9.974 1.00 0.00 H new ATOM 0 HA PHE A 6 -17.707 19.977 9.273 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -18.368 19.694 6.894 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -19.663 19.310 8.010 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -21.520 20.777 8.347 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -18.564 21.723 5.403 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -23.105 22.336 7.285 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -20.150 23.282 4.301 1.00 0.00 H new ATOM 0 HZ PHE A 6 -22.466 23.495 5.191 1.00 0.00 H new ATOM 102 N ARG A 7 -16.145 21.318 7.729 1.00 0.00 N ATOM 103 CA ARG A 7 -15.228 22.138 6.948 1.00 0.00 C ATOM 104 C ARG A 7 -14.028 21.312 6.499 1.00 0.00 C ATOM 105 O ARG A 7 -13.366 21.640 5.514 1.00 0.00 O ATOM 106 CB ARG A 7 -14.748 23.362 7.740 1.00 0.00 C ATOM 107 CG ARG A 7 -13.779 24.263 6.989 1.00 0.00 C ATOM 108 CD ARG A 7 -13.626 25.587 7.659 1.00 0.00 C ATOM 109 NE ARG A 7 -12.354 25.704 8.357 1.00 0.00 N ATOM 110 CZ ARG A 7 -12.140 26.573 9.347 1.00 0.00 C ATOM 111 NH1 ARG A 7 -13.017 27.530 9.633 1.00 0.00 N ATOM 112 NH2 ARG A 7 -10.996 26.513 10.030 1.00 0.00 N ATOM 0 H ARG A 7 -15.829 20.361 7.884 1.00 0.00 H new ATOM 0 HA ARG A 7 -15.772 22.493 6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -15.617 23.951 8.035 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -14.269 23.020 8.657 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -12.807 23.775 6.921 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -14.134 24.410 5.969 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -13.705 26.380 6.916 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -14.442 25.731 8.367 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.588 25.092 8.076 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.877 27.612 9.091 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.830 28.182 10.395 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.297 25.809 9.793 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.820 27.171 10.789 1.00 0.00 H new ATOM 126 N ASN A 8 -13.641 20.363 7.347 1.00 0.00 N ATOM 127 CA ASN A 8 -12.395 19.632 7.156 1.00 0.00 C ATOM 128 C ASN A 8 -12.431 18.857 5.842 1.00 0.00 C ATOM 129 O ASN A 8 -12.992 17.763 5.771 1.00 0.00 O ATOM 130 CB ASN A 8 -12.048 18.781 8.375 1.00 0.00 C ATOM 131 CG ASN A 8 -12.981 17.601 8.568 1.00 0.00 C ATOM 132 OD1 ASN A 8 -12.580 16.441 8.048 1.00 0.00 O flip ATOM 133 ND2 ASN A 8 -14.055 17.734 9.172 1.00 0.00 N flip ATOM 0 H ASN A 8 -14.172 20.084 8.172 1.00 0.00 H new ATOM 0 HA ASN A 8 -11.573 20.343 7.070 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.026 18.415 8.275 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -12.076 19.407 9.267 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.317 18.644 9.552 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -14.677 16.934 9.289 1.00 0.00 H new ATOM 140 N GLN A 9 -12.031 19.536 4.770 1.00 0.00 N ATOM 141 CA GLN A 9 -12.237 19.021 3.422 1.00 0.00 C ATOM 142 C GLN A 9 -11.108 18.073 3.038 1.00 0.00 C ATOM 143 O GLN A 9 -11.197 16.863 3.242 1.00 0.00 O ATOM 144 CB GLN A 9 -12.400 20.135 2.385 1.00 0.00 C ATOM 145 CG GLN A 9 -12.634 19.627 0.975 1.00 0.00 C ATOM 146 CD GLN A 9 -11.640 20.170 -0.022 1.00 0.00 C ATOM 147 OE1 GLN A 9 -10.947 19.432 -0.718 1.00 0.00 O ATOM 148 NE2 GLN A 9 -11.527 21.496 -0.044 1.00 0.00 N ATOM 0 H GLN A 9 -11.564 20.442 4.810 1.00 0.00 H new ATOM 0 HA GLN A 9 -13.175 18.466 3.428 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -13.236 20.770 2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.507 20.760 2.393 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -12.583 18.538 0.974 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -13.641 19.899 0.660 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.125 22.069 0.552 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.843 21.939 -0.657 1.00 0.00 H new ATOM 157 N ARG A 10 -9.976 18.660 2.662 1.00 0.00 N ATOM 158 CA ARG A 10 -8.768 17.895 2.395 1.00 0.00 C ATOM 159 C ARG A 10 -8.983 16.932 1.235 1.00 0.00 C ATOM 160 O ARG A 10 -8.516 17.168 0.120 1.00 0.00 O ATOM 161 CB ARG A 10 -8.283 17.134 3.634 1.00 0.00 C ATOM 162 CG ARG A 10 -7.808 18.020 4.777 1.00 0.00 C ATOM 163 CD ARG A 10 -6.497 17.561 5.321 1.00 0.00 C ATOM 164 NE ARG A 10 -6.475 17.566 6.776 1.00 0.00 N ATOM 165 CZ ARG A 10 -5.680 16.773 7.498 1.00 0.00 C ATOM 166 NH1 ARG A 10 -4.710 16.061 6.933 1.00 0.00 N ATOM 167 NH2 ARG A 10 -5.828 16.735 8.823 1.00 0.00 N ATOM 0 H ARG A 10 -9.872 19.667 2.536 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.991 18.610 2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.093 16.501 3.995 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.468 16.472 3.342 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.717 19.048 4.427 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.553 18.019 5.573 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.288 16.554 4.959 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.703 18.206 4.945 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.097 18.207 7.268 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.560 16.113 5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.116 15.462 7.507 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.542 17.308 9.273 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.227 16.133 9.386 1.00 0.00 H new ATOM 181 N LYS A 11 -9.557 15.774 1.546 1.00 0.00 N ATOM 182 CA LYS A 11 -9.607 14.668 0.599 1.00 0.00 C ATOM 183 C LYS A 11 -8.195 14.201 0.254 1.00 0.00 C ATOM 184 O LYS A 11 -7.477 14.865 -0.495 1.00 0.00 O ATOM 185 CB LYS A 11 -10.331 15.056 -0.691 1.00 0.00 C ATOM 186 CG LYS A 11 -10.916 13.868 -1.455 1.00 0.00 C ATOM 187 CD LYS A 11 -12.432 13.881 -1.505 1.00 0.00 C ATOM 188 CE LYS A 11 -13.020 15.084 -2.124 1.00 0.00 C ATOM 189 NZ LYS A 11 -13.705 15.932 -1.141 1.00 0.00 N ATOM 0 H LYS A 11 -9.994 15.578 2.447 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.162 13.861 1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.135 15.751 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.635 15.586 -1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.525 13.870 -2.472 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.582 12.942 -0.987 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.771 13.004 -2.056 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.816 13.788 -0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.235 15.660 -2.614 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.726 14.784 -2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.611 16.930 -1.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.713 15.677 -1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.278 15.791 -0.203 1.00 0.00 H new ATOM 203 N ILE A 12 -7.733 13.190 0.986 1.00 0.00 N ATOM 204 CA ILE A 12 -6.315 12.846 1.001 1.00 0.00 C ATOM 205 C ILE A 12 -6.037 11.691 0.050 1.00 0.00 C ATOM 206 O ILE A 12 -5.188 10.839 0.303 1.00 0.00 O ATOM 207 CB ILE A 12 -5.855 12.520 2.473 1.00 0.00 C ATOM 208 CG1 ILE A 12 -4.307 12.426 2.510 1.00 0.00 C ATOM 209 CG2 ILE A 12 -6.529 11.254 3.041 1.00 0.00 C ATOM 210 CD1 ILE A 12 -3.605 13.660 3.128 1.00 0.00 C ATOM 0 H ILE A 12 -8.318 12.597 1.574 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.734 13.699 0.652 1.00 0.00 H new ATOM 0 HB ILE A 12 -6.179 13.331 3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.023 11.540 3.077 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.939 12.285 1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.175 11.078 4.057 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.610 11.391 3.052 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.279 10.397 2.416 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.526 13.510 3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.855 14.549 2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.940 13.791 4.157 1.00 0.00 H new ATOM 222 N ILE A 13 -6.686 11.747 -1.112 1.00 0.00 N ATOM 223 CA ILE A 13 -6.664 10.606 -2.032 1.00 0.00 C ATOM 224 C ILE A 13 -5.444 10.679 -2.934 1.00 0.00 C ATOM 225 O ILE A 13 -5.549 10.902 -4.140 1.00 0.00 O ATOM 226 CB ILE A 13 -8.015 10.598 -2.852 1.00 0.00 C ATOM 227 CG1 ILE A 13 -8.122 11.924 -3.652 1.00 0.00 C ATOM 228 CG2 ILE A 13 -9.248 10.362 -1.954 1.00 0.00 C ATOM 229 CD1 ILE A 13 -8.013 11.754 -5.187 1.00 0.00 C ATOM 0 H ILE A 13 -7.223 12.551 -1.436 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.588 9.670 -1.479 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.000 9.759 -3.547 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.074 12.400 -3.418 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.336 12.601 -3.317 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -10.150 10.366 -2.566 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.154 9.399 -1.452 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.312 11.155 -1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.098 12.728 -5.668 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -7.050 11.309 -5.436 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.815 11.105 -5.539 1.00 0.00 H new ATOM 241 N LYS A 14 -4.271 10.691 -2.300 1.00 0.00 N ATOM 242 CA LYS A 14 -3.015 10.805 -3.025 1.00 0.00 C ATOM 243 C LYS A 14 -1.838 10.801 -2.050 1.00 0.00 C ATOM 244 O LYS A 14 -1.759 11.645 -1.156 1.00 0.00 O ATOM 245 CB LYS A 14 -2.953 12.079 -3.869 1.00 0.00 C ATOM 246 CG LYS A 14 -3.315 13.350 -3.100 1.00 0.00 C ATOM 247 CD LYS A 14 -2.154 14.319 -2.969 1.00 0.00 C ATOM 248 CE LYS A 14 -2.126 15.081 -1.707 1.00 0.00 C ATOM 249 NZ LYS A 14 -1.749 16.484 -1.917 1.00 0.00 N ATOM 0 H LYS A 14 -4.169 10.623 -1.287 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.955 9.946 -3.693 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.947 12.186 -4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.629 11.974 -4.717 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.142 13.850 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.667 13.077 -2.105 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.222 13.762 -3.062 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.190 15.022 -3.801 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.108 15.037 -1.235 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.420 14.616 -1.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.742 16.982 -1.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.801 16.529 -2.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.436 16.937 -2.553 1.00 0.00 H new ATOM 263 N CYS A 15 -1.165 9.654 -2.007 1.00 0.00 N ATOM 264 CA CYS A 15 -0.094 9.432 -1.041 1.00 0.00 C ATOM 265 C CYS A 15 1.076 10.367 -1.336 1.00 0.00 C ATOM 266 O CYS A 15 1.732 10.235 -2.376 1.00 0.00 O ATOM 267 CB CYS A 15 0.330 7.964 -1.064 1.00 0.00 C ATOM 268 SG CYS A 15 1.444 7.454 0.259 1.00 0.00 S ATOM 0 H CYS A 15 -1.342 8.865 -2.629 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.452 9.658 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.566 7.345 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.812 7.758 -2.020 1.00 0.00 H new ATOM 273 N PHE A 16 1.597 10.961 -0.255 1.00 0.00 N ATOM 274 CA PHE A 16 2.690 11.915 -0.391 1.00 0.00 C ATOM 275 C PHE A 16 3.978 11.202 -0.786 1.00 0.00 C ATOM 276 O PHE A 16 4.960 11.843 -1.169 1.00 0.00 O ATOM 277 CB PHE A 16 2.943 12.753 0.888 1.00 0.00 C ATOM 278 CG PHE A 16 2.444 14.164 0.754 1.00 0.00 C ATOM 279 CD1 PHE A 16 3.043 15.112 -0.074 1.00 0.00 C ATOM 280 CD2 PHE A 16 1.294 14.506 1.469 1.00 0.00 C ATOM 281 CE1 PHE A 16 2.478 16.383 -0.225 1.00 0.00 C ATOM 282 CE2 PHE A 16 0.718 15.759 1.336 1.00 0.00 C ATOM 283 CZ PHE A 16 1.297 16.692 0.473 1.00 0.00 C ATOM 0 H PHE A 16 1.283 10.799 0.702 1.00 0.00 H new ATOM 0 HA PHE A 16 2.383 12.607 -1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.452 12.275 1.736 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.011 12.767 1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.951 14.863 -0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.847 13.783 2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.942 17.116 -0.868 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -0.171 16.012 1.895 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.834 17.659 0.341 1.00 0.00 H new ATOM 293 N ASN A 17 4.026 9.901 -0.521 1.00 0.00 N ATOM 294 CA ASN A 17 5.312 9.195 -0.443 1.00 0.00 C ATOM 295 C ASN A 17 5.569 8.436 -1.735 1.00 0.00 C ATOM 296 O ASN A 17 6.668 8.470 -2.289 1.00 0.00 O ATOM 297 CB ASN A 17 5.366 8.333 0.818 1.00 0.00 C ATOM 298 CG ASN A 17 6.745 7.772 1.102 1.00 0.00 C ATOM 299 OD1 ASN A 17 7.569 8.432 1.763 1.00 0.00 O ATOM 300 ND2 ASN A 17 7.108 6.722 0.353 1.00 0.00 N ATOM 0 H ASN A 17 3.206 9.316 -0.358 1.00 0.00 H new ATOM 0 HA ASN A 17 6.132 9.907 -0.348 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.041 8.929 1.671 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.660 7.509 0.717 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.087 6.440 0.311 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.405 6.205 -0.175 1.00 0.00 H new ATOM 307 N CYS A 18 4.616 7.566 -2.080 1.00 0.00 N ATOM 308 CA CYS A 18 4.721 6.783 -3.302 1.00 0.00 C ATOM 309 C CYS A 18 4.086 7.520 -4.473 1.00 0.00 C ATOM 310 O CYS A 18 4.343 7.211 -5.636 1.00 0.00 O ATOM 311 CB CYS A 18 4.153 5.380 -3.124 1.00 0.00 C ATOM 312 SG CYS A 18 2.431 5.309 -2.586 1.00 0.00 S ATOM 0 H CYS A 18 3.773 7.391 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 18 5.779 6.658 -3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.243 4.846 -4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.766 4.847 -2.397 1.00 0.00 H new ATOM 317 N GLY A 19 3.107 8.362 -4.150 1.00 0.00 N ATOM 318 CA GLY A 19 2.376 9.103 -5.166 1.00 0.00 C ATOM 319 C GLY A 19 1.059 8.406 -5.492 1.00 0.00 C ATOM 320 O GLY A 19 0.162 8.995 -6.094 1.00 0.00 O ATOM 0 H GLY A 19 2.805 8.546 -3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.181 10.116 -4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.982 9.189 -6.068 1.00 0.00 H new ATOM 324 N LYS A 20 1.073 7.082 -5.341 1.00 0.00 N ATOM 325 CA LYS A 20 -0.082 6.266 -5.687 1.00 0.00 C ATOM 326 C LYS A 20 -1.227 6.524 -4.713 1.00 0.00 C ATOM 327 O LYS A 20 -1.031 7.113 -3.649 1.00 0.00 O ATOM 328 CB LYS A 20 0.255 4.774 -5.684 1.00 0.00 C ATOM 329 CG LYS A 20 0.599 4.215 -7.066 1.00 0.00 C ATOM 330 CD LYS A 20 0.543 2.701 -7.128 1.00 0.00 C ATOM 331 CE LYS A 20 0.624 2.136 -8.488 1.00 0.00 C ATOM 332 NZ LYS A 20 1.311 0.838 -8.506 1.00 0.00 N ATOM 0 H LYS A 20 1.870 6.556 -4.982 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.384 6.548 -6.696 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.097 4.603 -5.013 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.592 4.221 -5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.092 4.628 -7.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.598 4.547 -7.347 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.361 2.296 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.385 2.366 -6.665 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.382 2.019 -8.892 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.150 2.834 -9.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.346 0.477 -9.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.279 0.953 -8.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.795 0.164 -7.905 1.00 0.00 H new ATOM 346 N GLU A 21 -2.445 6.286 -5.193 1.00 0.00 N ATOM 347 CA GLU A 21 -3.642 6.663 -4.455 1.00 0.00 C ATOM 348 C GLU A 21 -4.234 5.450 -3.746 1.00 0.00 C ATOM 349 O GLU A 21 -4.292 4.356 -4.308 1.00 0.00 O ATOM 350 CB GLU A 21 -4.636 7.258 -5.463 1.00 0.00 C ATOM 351 CG GLU A 21 -5.472 6.494 -6.317 1.00 0.00 C ATOM 352 CD GLU A 21 -5.129 6.478 -7.777 1.00 0.00 C ATOM 353 OE1 GLU A 21 -4.139 5.942 -8.242 1.00 0.00 O ATOM 354 OE2 GLU A 21 -5.992 7.058 -8.470 1.00 0.00 O ATOM 0 H GLU A 21 -2.626 5.834 -6.089 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.407 7.398 -3.685 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.301 7.901 -4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.052 7.907 -6.115 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.471 5.465 -5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.491 6.866 -6.213 1.00 0.00 H new ATOM 361 N GLY A 22 -4.870 5.712 -2.607 1.00 0.00 N ATOM 362 CA GLY A 22 -5.666 4.698 -1.928 1.00 0.00 C ATOM 363 C GLY A 22 -5.334 4.667 -0.441 1.00 0.00 C ATOM 364 O GLY A 22 -6.086 4.122 0.366 1.00 0.00 O ATOM 0 H GLY A 22 -4.849 6.617 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.727 4.907 -2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.474 3.720 -2.370 1.00 0.00 H new ATOM 368 N HIS A 23 -4.081 5.009 -0.138 1.00 0.00 N ATOM 369 CA HIS A 23 -3.606 4.993 1.239 1.00 0.00 C ATOM 370 C HIS A 23 -2.943 6.318 1.589 1.00 0.00 C ATOM 371 O HIS A 23 -2.557 7.092 0.716 1.00 0.00 O ATOM 372 CB HIS A 23 -2.614 3.836 1.536 1.00 0.00 C ATOM 373 CG HIS A 23 -1.368 3.922 0.708 1.00 0.00 C ATOM 374 ND1 HIS A 23 -1.214 3.333 -0.521 1.00 0.00 N ATOM 375 CD2 HIS A 23 -0.232 4.632 0.928 1.00 0.00 C ATOM 376 CE1 HIS A 23 -0.035 3.670 -1.020 1.00 0.00 C ATOM 377 NE2 HIS A 23 0.579 4.455 -0.162 1.00 0.00 N ATOM 0 H HIS A 23 -3.384 5.298 -0.824 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.489 4.832 1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.346 3.853 2.592 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.106 2.882 1.348 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.899 2.731 -0.978 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.009 5.227 1.801 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.358 3.353 -1.975 1.00 0.00 H new ATOM 385 N ILE A 24 -2.806 6.562 2.891 1.00 0.00 N ATOM 386 CA ILE A 24 -2.054 7.717 3.366 1.00 0.00 C ATOM 387 C ILE A 24 -0.622 7.320 3.698 1.00 0.00 C ATOM 388 O ILE A 24 -0.292 6.143 3.822 1.00 0.00 O ATOM 389 CB ILE A 24 -2.782 8.371 4.602 1.00 0.00 C ATOM 390 CG1 ILE A 24 -2.876 7.328 5.746 1.00 0.00 C ATOM 391 CG2 ILE A 24 -4.160 8.963 4.238 1.00 0.00 C ATOM 392 CD1 ILE A 24 -3.513 7.863 7.050 1.00 0.00 C ATOM 0 H ILE A 24 -3.203 5.980 3.629 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.010 8.465 2.574 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.189 9.220 4.942 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.457 6.475 5.396 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.874 6.961 5.970 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.615 9.400 5.127 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.035 9.735 3.478 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.804 8.174 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.539 7.068 7.795 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.921 8.696 7.429 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.529 8.202 6.846 1.00 0.00 H new ATOM 404 N ALA A 25 0.229 8.327 3.870 1.00 0.00 N ATOM 405 CA ALA A 25 1.681 8.088 3.818 1.00 0.00 C ATOM 406 C ALA A 25 2.172 7.549 5.150 1.00 0.00 C ATOM 407 O ALA A 25 3.060 6.688 5.194 1.00 0.00 O ATOM 408 CB ALA A 25 2.360 9.414 3.461 1.00 0.00 C ATOM 0 H ALA A 25 -0.044 9.294 4.043 1.00 0.00 H new ATOM 0 HA ALA A 25 1.925 7.340 3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.439 9.269 3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.998 9.759 2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.126 10.159 4.222 1.00 0.00 H new ATOM 414 N LYS A 26 1.382 7.802 6.193 1.00 0.00 N ATOM 415 CA LYS A 26 1.619 7.210 7.500 1.00 0.00 C ATOM 416 C LYS A 26 1.568 5.688 7.423 1.00 0.00 C ATOM 417 O LYS A 26 1.998 4.995 8.346 1.00 0.00 O ATOM 418 CB LYS A 26 0.596 7.691 8.534 1.00 0.00 C ATOM 419 CG LYS A 26 1.066 8.892 9.355 1.00 0.00 C ATOM 420 CD LYS A 26 0.034 9.368 10.360 1.00 0.00 C ATOM 421 CE LYS A 26 -0.220 8.435 11.474 1.00 0.00 C ATOM 422 NZ LYS A 26 0.954 8.279 12.342 1.00 0.00 N ATOM 0 H LYS A 26 0.569 8.417 6.153 1.00 0.00 H new ATOM 0 HA LYS A 26 2.613 7.529 7.815 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.329 7.953 8.021 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.363 6.869 9.211 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.983 8.627 9.882 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.312 9.712 8.680 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.361 10.323 10.772 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.905 9.551 9.837 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.062 8.797 12.065 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.506 7.462 11.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.685 7.754 13.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.695 7.755 11.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.315 9.217 12.609 1.00 0.00 H new ATOM 436 N ASN A 27 0.761 5.202 6.479 1.00 0.00 N ATOM 437 CA ASN A 27 0.531 3.771 6.342 1.00 0.00 C ATOM 438 C ASN A 27 1.143 3.255 5.046 1.00 0.00 C ATOM 439 O ASN A 27 0.601 2.373 4.385 1.00 0.00 O ATOM 440 CB ASN A 27 -0.944 3.418 6.524 1.00 0.00 C ATOM 441 CG ASN A 27 -1.203 2.533 7.729 1.00 0.00 C ATOM 442 OD1 ASN A 27 -1.638 1.381 7.588 1.00 0.00 O ATOM 443 ND2 ASN A 27 -0.926 3.062 8.920 1.00 0.00 N ATOM 0 H ASN A 27 0.260 5.778 5.803 1.00 0.00 H new ATOM 0 HA ASN A 27 1.045 3.248 7.149 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.521 4.337 6.626 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.304 2.914 5.627 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.070 2.513 9.768 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.570 4.016 8.984 1.00 0.00 H new ATOM 450 N CYS A 28 2.321 3.786 4.725 1.00 0.00 N ATOM 451 CA CYS A 28 2.947 3.502 3.435 1.00 0.00 C ATOM 452 C CYS A 28 4.040 2.446 3.610 1.00 0.00 C ATOM 453 O CYS A 28 5.226 2.779 3.684 1.00 0.00 O ATOM 454 CB CYS A 28 3.484 4.789 2.814 1.00 0.00 C ATOM 455 SG CYS A 28 4.017 4.651 1.098 1.00 0.00 S ATOM 0 H CYS A 28 2.856 4.408 5.332 1.00 0.00 H new ATOM 0 HA CYS A 28 2.204 3.098 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.710 5.554 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.326 5.138 3.412 1.00 0.00 H new ATOM 460 N ARG A 29 3.666 1.189 3.370 1.00 0.00 N ATOM 461 CA ARG A 29 4.640 0.177 2.938 1.00 0.00 C ATOM 462 C ARG A 29 4.598 0.047 1.420 1.00 0.00 C ATOM 463 O ARG A 29 4.001 -0.880 0.863 1.00 0.00 O ATOM 464 CB ARG A 29 4.391 -1.169 3.610 1.00 0.00 C ATOM 465 CG ARG A 29 5.490 -1.623 4.565 1.00 0.00 C ATOM 466 CD ARG A 29 6.363 -2.659 3.944 1.00 0.00 C ATOM 467 NE ARG A 29 7.594 -2.092 3.411 1.00 0.00 N ATOM 468 CZ ARG A 29 8.533 -2.821 2.805 1.00 0.00 C ATOM 469 NH1 ARG A 29 8.500 -4.150 2.822 1.00 0.00 N ATOM 470 NH2 ARG A 29 9.558 -2.203 2.216 1.00 0.00 N ATOM 0 H ARG A 29 2.710 0.847 3.465 1.00 0.00 H new ATOM 0 HA ARG A 29 5.635 0.502 3.242 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.451 -1.116 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.266 -1.927 2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.095 -0.765 4.859 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.041 -2.022 5.474 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.606 -3.419 4.686 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.818 -3.159 3.143 1.00 0.00 H new ATOM 0 HE ARG A 29 7.746 -1.088 3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.745 -4.635 3.306 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.230 -4.684 2.351 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.617 -1.185 2.232 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.283 -2.749 1.749 1.00 0.00 H new ATOM 484 N ALA A 30 5.042 1.110 0.765 1.00 0.00 N ATOM 485 CA ALA A 30 4.924 1.222 -0.690 1.00 0.00 C ATOM 486 C ALA A 30 5.656 0.091 -1.385 1.00 0.00 C ATOM 487 O ALA A 30 6.671 -0.399 -0.878 1.00 0.00 O ATOM 488 CB ALA A 30 5.499 2.592 -1.084 1.00 0.00 C ATOM 0 H ALA A 30 5.488 1.910 1.214 1.00 0.00 H new ATOM 0 HA ALA A 30 3.882 1.146 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.431 2.718 -2.165 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.931 3.381 -0.590 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.543 2.650 -0.777 1.00 0.00 H new ATOM 494 N PRO A 31 5.085 -0.444 -2.497 1.00 0.00 N ATOM 495 CA PRO A 31 5.443 -1.789 -2.905 1.00 0.00 C ATOM 496 C PRO A 31 6.932 -1.845 -3.272 1.00 0.00 C ATOM 497 O PRO A 31 7.341 -1.252 -4.274 1.00 0.00 O ATOM 498 CB PRO A 31 4.395 -2.047 -3.974 1.00 0.00 C ATOM 499 CG PRO A 31 3.972 -0.654 -4.438 1.00 0.00 C ATOM 500 CD PRO A 31 4.008 0.221 -3.222 1.00 0.00 C ATOM 0 HA PRO A 31 5.406 -2.592 -2.169 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.804 -2.633 -4.797 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.549 -2.606 -3.574 1.00 0.00 H new ATOM 0 HG2 PRO A 31 4.646 -0.279 -5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.973 -0.675 -4.873 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.237 1.260 -3.457 1.00 0.00 H new ATOM 0 HD3 PRO A 31 3.066 0.219 -2.673 1.00 0.00 H new ATOM 508 N ARG A 32 7.613 -2.835 -2.700 1.00 0.00 N ATOM 509 CA ARG A 32 8.895 -3.291 -3.227 1.00 0.00 C ATOM 510 C ARG A 32 8.678 -4.431 -4.221 1.00 0.00 C ATOM 511 O ARG A 32 8.031 -5.430 -3.894 1.00 0.00 O ATOM 512 CB ARG A 32 9.834 -3.753 -2.107 1.00 0.00 C ATOM 513 CG ARG A 32 11.316 -3.669 -2.445 1.00 0.00 C ATOM 514 CD ARG A 32 11.983 -2.547 -1.723 1.00 0.00 C ATOM 515 NE ARG A 32 13.106 -2.004 -2.474 1.00 0.00 N ATOM 516 CZ ARG A 32 12.959 -1.194 -3.525 1.00 0.00 C ATOM 517 NH1 ARG A 32 11.781 -0.662 -3.833 1.00 0.00 N ATOM 518 NH2 ARG A 32 14.030 -0.868 -4.250 1.00 0.00 N ATOM 0 H ARG A 32 7.297 -3.337 -1.870 1.00 0.00 H new ATOM 0 HA ARG A 32 9.363 -2.447 -3.734 1.00 0.00 H new ATOM 0 HB2 ARG A 32 9.643 -3.150 -1.219 1.00 0.00 H new ATOM 0 HB3 ARG A 32 9.592 -4.784 -1.850 1.00 0.00 H new ATOM 0 HG2 ARG A 32 11.802 -4.609 -2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 32 11.437 -3.533 -3.520 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.257 -1.756 -1.534 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.332 -2.898 -0.752 1.00 0.00 H new ATOM 0 HE ARG A 32 14.051 -2.255 -2.183 1.00 0.00 H new ATOM 0 HH11 ARG A 32 10.962 -0.870 -3.261 1.00 0.00 H new ATOM 0 HH12 ARG A 32 11.695 -0.046 -4.641 1.00 0.00 H new ATOM 0 HH21 ARG A 32 14.947 -1.237 -3.999 1.00 0.00 H new ATOM 0 HH22 ARG A 32 13.932 -0.250 -5.056 1.00 0.00 H new ATOM 532 N LYS A 33 8.960 -4.143 -5.489 1.00 0.00 N ATOM 533 CA LYS A 33 8.464 -4.965 -6.589 1.00 0.00 C ATOM 534 C LYS A 33 9.365 -6.173 -6.799 1.00 0.00 C ATOM 535 O LYS A 33 10.340 -6.127 -7.549 1.00 0.00 O ATOM 536 CB LYS A 33 8.370 -4.169 -7.892 1.00 0.00 C ATOM 537 CG LYS A 33 7.749 -2.781 -7.727 1.00 0.00 C ATOM 538 CD LYS A 33 8.779 -1.689 -7.516 1.00 0.00 C ATOM 539 CE LYS A 33 8.825 -0.668 -8.580 1.00 0.00 C ATOM 540 NZ LYS A 33 8.753 0.696 -8.040 1.00 0.00 N ATOM 0 H LYS A 33 9.529 -3.348 -5.780 1.00 0.00 H new ATOM 0 HA LYS A 33 7.462 -5.298 -6.317 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.369 -4.061 -8.313 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.780 -4.737 -8.612 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.157 -2.547 -8.612 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.064 -2.795 -6.879 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.575 -1.195 -6.566 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.763 -2.149 -7.431 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.745 -0.783 -9.152 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.998 -0.828 -9.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.788 1.381 -8.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.863 0.815 -7.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.557 0.859 -7.400 1.00 0.00 H new ATOM 554 N ARG A 34 9.131 -7.209 -5.992 1.00 0.00 N ATOM 555 CA ARG A 34 9.793 -8.491 -6.212 1.00 0.00 C ATOM 556 C ARG A 34 8.918 -9.630 -5.701 1.00 0.00 C ATOM 557 O ARG A 34 8.415 -9.593 -4.579 1.00 0.00 O ATOM 558 CB ARG A 34 11.166 -8.544 -5.532 1.00 0.00 C ATOM 559 CG ARG A 34 11.869 -7.200 -5.408 1.00 0.00 C ATOM 560 CD ARG A 34 12.945 -7.235 -4.375 1.00 0.00 C ATOM 561 NE ARG A 34 12.474 -6.764 -3.080 1.00 0.00 N ATOM 562 CZ ARG A 34 13.191 -6.869 -1.959 1.00 0.00 C ATOM 563 NH1 ARG A 34 14.471 -7.228 -1.984 1.00 0.00 N ATOM 564 NH2 ARG A 34 12.627 -6.551 -0.793 1.00 0.00 N ATOM 0 H ARG A 34 8.498 -7.185 -5.193 1.00 0.00 H new ATOM 0 HA ARG A 34 9.945 -8.603 -7.286 1.00 0.00 H new ATOM 0 HB2 ARG A 34 11.046 -8.969 -4.535 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.808 -9.223 -6.093 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.298 -6.923 -6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.141 -6.431 -5.150 1.00 0.00 H new ATOM 0 HD2 ARG A 34 13.319 -8.254 -4.276 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.782 -6.618 -4.702 1.00 0.00 H new ATOM 0 HE ARG A 34 11.551 -6.333 -3.027 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.927 -7.430 -2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 34 14.997 -7.301 -1.113 1.00 0.00 H new ATOM 0 HH21 ARG A 34 11.659 -6.232 -0.765 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.164 -6.627 0.071 1.00 0.00 H new ATOM 578 N GLY A 35 8.554 -10.519 -6.625 1.00 0.00 N ATOM 579 CA GLY A 35 7.721 -11.663 -6.284 1.00 0.00 C ATOM 580 C GLY A 35 8.436 -12.561 -5.277 1.00 0.00 C ATOM 581 O GLY A 35 8.731 -12.140 -4.158 1.00 0.00 O ATOM 0 H GLY A 35 8.823 -10.467 -7.608 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.774 -11.320 -5.867 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.486 -12.231 -7.184 1.00 0.00 H new ATOM 585 N CYS A 36 8.919 -13.697 -5.772 1.00 0.00 N ATOM 586 CA CYS A 36 9.855 -14.521 -5.015 1.00 0.00 C ATOM 587 C CYS A 36 11.290 -14.166 -5.382 1.00 0.00 C ATOM 588 O CYS A 36 11.756 -14.449 -6.484 1.00 0.00 O ATOM 589 CB CYS A 36 9.570 -16.007 -5.223 1.00 0.00 C ATOM 590 SG CYS A 36 10.390 -17.098 -4.034 1.00 0.00 S ATOM 0 H CYS A 36 8.678 -14.067 -6.692 1.00 0.00 H new ATOM 0 HA CYS A 36 9.720 -14.314 -3.953 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.494 -16.170 -5.165 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.881 -16.287 -6.229 1.00 0.00 H new ATOM 595 N TRP A 37 12.019 -13.650 -4.394 1.00 0.00 N ATOM 596 CA TRP A 37 13.432 -13.356 -4.569 1.00 0.00 C ATOM 597 C TRP A 37 14.285 -14.592 -4.306 1.00 0.00 C ATOM 598 O TRP A 37 15.482 -14.604 -4.607 1.00 0.00 O ATOM 599 CB TRP A 37 13.866 -12.157 -3.725 1.00 0.00 C ATOM 600 CG TRP A 37 13.141 -11.993 -2.436 1.00 0.00 C ATOM 601 CD1 TRP A 37 12.110 -11.136 -2.162 1.00 0.00 C ATOM 602 CD2 TRP A 37 13.382 -12.723 -1.222 1.00 0.00 C ATOM 603 NE1 TRP A 37 11.678 -11.307 -0.867 1.00 0.00 N ATOM 604 CE2 TRP A 37 12.444 -12.267 -0.269 1.00 0.00 C ATOM 605 CE3 TRP A 37 14.282 -13.724 -0.873 1.00 0.00 C ATOM 606 CZ2 TRP A 37 12.396 -12.773 1.022 1.00 0.00 C ATOM 607 CZ3 TRP A 37 14.238 -14.223 0.413 1.00 0.00 C ATOM 608 CH2 TRP A 37 13.314 -13.760 1.345 1.00 0.00 C ATOM 0 H TRP A 37 11.652 -13.429 -3.468 1.00 0.00 H new ATOM 0 HA TRP A 37 13.590 -13.074 -5.610 1.00 0.00 H new ATOM 0 HB2 TRP A 37 14.932 -12.248 -3.515 1.00 0.00 H new ATOM 0 HB3 TRP A 37 13.734 -11.250 -4.316 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.695 -10.427 -2.862 1.00 0.00 H new ATOM 0 HE1 TRP A 37 10.911 -10.800 -0.426 1.00 0.00 H new ATOM 0 HE3 TRP A 37 14.997 -14.101 -1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 11.676 -12.414 1.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 14.938 -14.992 0.703 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.312 -14.178 2.341 1.00 0.00 H new ATOM 619 N LYS A 38 13.754 -15.474 -3.460 1.00 0.00 N ATOM 620 CA LYS A 38 14.524 -16.589 -2.930 1.00 0.00 C ATOM 621 C LYS A 38 14.992 -17.498 -4.065 1.00 0.00 C ATOM 622 O LYS A 38 16.146 -17.930 -4.086 1.00 0.00 O ATOM 623 CB LYS A 38 13.716 -17.416 -1.930 1.00 0.00 C ATOM 624 CG LYS A 38 14.512 -17.854 -0.699 1.00 0.00 C ATOM 625 CD LYS A 38 15.825 -18.528 -1.047 1.00 0.00 C ATOM 626 CE LYS A 38 16.642 -18.927 0.115 1.00 0.00 C ATOM 627 NZ LYS A 38 16.909 -17.798 1.015 1.00 0.00 N ATOM 0 H LYS A 38 12.790 -15.434 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 38 15.384 -16.166 -2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.854 -16.833 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.330 -18.302 -2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.712 -16.983 -0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.905 -18.539 -0.106 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.615 -19.413 -1.647 1.00 0.00 H new ATOM 0 HD3 LYS A 38 16.410 -17.852 -1.670 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.129 -19.715 0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.587 -19.344 -0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.656 -18.061 1.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.218 -16.976 0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.042 -17.557 1.536 1.00 0.00 H new ATOM 641 N CYS A 39 14.193 -17.531 -5.129 1.00 0.00 N ATOM 642 CA CYS A 39 14.623 -18.120 -6.389 1.00 0.00 C ATOM 643 C CYS A 39 14.834 -17.042 -7.443 1.00 0.00 C ATOM 644 O CYS A 39 15.814 -17.053 -8.185 1.00 0.00 O ATOM 645 CB CYS A 39 13.650 -19.198 -6.861 1.00 0.00 C ATOM 646 SG CYS A 39 11.933 -18.655 -7.012 1.00 0.00 S ATOM 0 H CYS A 39 13.245 -17.156 -5.141 1.00 0.00 H new ATOM 0 HA CYS A 39 15.582 -18.611 -6.225 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.985 -19.571 -7.829 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.692 -20.035 -6.165 1.00 0.00 H new ATOM 651 N GLY A 40 13.840 -16.163 -7.566 1.00 0.00 N ATOM 652 CA GLY A 40 13.967 -15.005 -8.445 1.00 0.00 C ATOM 653 C GLY A 40 12.645 -14.722 -9.147 1.00 0.00 C ATOM 654 O GLY A 40 12.442 -13.646 -9.710 1.00 0.00 O ATOM 0 H GLY A 40 12.949 -16.230 -7.074 1.00 0.00 H new ATOM 0 HA2 GLY A 40 14.272 -14.133 -7.866 1.00 0.00 H new ATOM 0 HA3 GLY A 40 14.747 -15.186 -9.185 1.00 0.00 H new ATOM 658 N LYS A 41 11.817 -15.758 -9.246 1.00 0.00 N ATOM 659 CA LYS A 41 10.612 -15.694 -10.064 1.00 0.00 C ATOM 660 C LYS A 41 9.598 -14.742 -9.440 1.00 0.00 C ATOM 661 O LYS A 41 9.655 -14.451 -8.244 1.00 0.00 O ATOM 662 CB LYS A 41 9.968 -17.071 -10.231 1.00 0.00 C ATOM 663 CG LYS A 41 10.394 -17.803 -11.505 1.00 0.00 C ATOM 664 CD LYS A 41 11.836 -18.270 -11.469 1.00 0.00 C ATOM 665 CE LYS A 41 12.010 -19.731 -11.367 1.00 0.00 C ATOM 666 NZ LYS A 41 13.418 -20.130 -11.494 1.00 0.00 N ATOM 0 H LYS A 41 11.959 -16.649 -8.771 1.00 0.00 H new ATOM 0 HA LYS A 41 10.909 -15.329 -11.047 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.221 -17.687 -9.368 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.884 -16.957 -10.234 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.743 -18.664 -11.657 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.254 -17.142 -12.361 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.339 -17.920 -12.370 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.335 -17.799 -10.622 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.621 -20.076 -10.409 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.423 -20.221 -12.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.494 -21.164 -11.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.783 -19.824 -12.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.975 -19.684 -10.737 1.00 0.00 H new ATOM 680 N GLU A 42 8.558 -14.432 -10.210 1.00 0.00 N ATOM 681 CA GLU A 42 7.406 -13.714 -9.682 1.00 0.00 C ATOM 682 C GLU A 42 6.121 -14.483 -9.971 1.00 0.00 C ATOM 683 O GLU A 42 5.038 -13.902 -10.041 1.00 0.00 O ATOM 684 CB GLU A 42 7.386 -12.329 -10.344 1.00 0.00 C ATOM 685 CG GLU A 42 8.444 -11.387 -10.275 1.00 0.00 C ATOM 686 CD GLU A 42 9.240 -11.158 -11.526 1.00 0.00 C ATOM 687 OE1 GLU A 42 10.199 -11.831 -11.860 1.00 0.00 O ATOM 688 OE2 GLU A 42 8.761 -10.241 -12.227 1.00 0.00 O ATOM 0 H GLU A 42 8.491 -14.667 -11.200 1.00 0.00 H new ATOM 0 HA GLU A 42 7.477 -13.609 -8.599 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.208 -12.505 -11.405 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.504 -11.821 -9.953 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.025 -10.431 -9.961 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.131 -11.707 -9.491 1.00 0.00 H new ATOM 695 N GLY A 43 6.228 -15.808 -9.920 1.00 0.00 N ATOM 696 CA GLY A 43 5.055 -16.670 -9.969 1.00 0.00 C ATOM 697 C GLY A 43 4.504 -16.901 -8.566 1.00 0.00 C ATOM 698 O GLY A 43 3.383 -17.382 -8.399 1.00 0.00 O ATOM 0 H GLY A 43 7.115 -16.306 -9.845 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.289 -16.216 -10.597 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.317 -17.625 -10.425 1.00 0.00 H new ATOM 702 N HIS A 44 5.382 -16.751 -7.578 1.00 0.00 N ATOM 703 CA HIS A 44 5.077 -17.184 -6.218 1.00 0.00 C ATOM 704 C HIS A 44 5.842 -16.338 -5.209 1.00 0.00 C ATOM 705 O HIS A 44 6.445 -15.322 -5.559 1.00 0.00 O ATOM 706 CB HIS A 44 5.390 -18.682 -5.965 1.00 0.00 C ATOM 707 CG HIS A 44 6.841 -19.006 -6.148 1.00 0.00 C ATOM 708 ND1 HIS A 44 7.393 -19.447 -7.324 1.00 0.00 N ATOM 709 CD2 HIS A 44 7.864 -18.925 -5.261 1.00 0.00 C ATOM 710 CE1 HIS A 44 8.706 -19.545 -7.175 1.00 0.00 C ATOM 711 NE2 HIS A 44 9.021 -19.199 -5.945 1.00 0.00 N ATOM 0 H HIS A 44 6.306 -16.335 -7.693 1.00 0.00 H new ATOM 0 HA HIS A 44 4.002 -17.050 -6.093 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.087 -18.947 -4.952 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.796 -19.293 -6.645 1.00 0.00 H new ATOM 0 HD1 HIS A 44 6.876 -19.664 -8.176 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.783 -18.688 -4.210 1.00 0.00 H new ATOM 0 HE1 HIS A 44 9.403 -19.858 -7.938 1.00 0.00 H new ATOM 719 N GLN A 45 5.653 -16.665 -3.933 1.00 0.00 N ATOM 720 CA GLN A 45 6.235 -15.880 -2.854 1.00 0.00 C ATOM 721 C GLN A 45 6.961 -16.788 -1.867 1.00 0.00 C ATOM 722 O GLN A 45 6.746 -18.000 -1.845 1.00 0.00 O ATOM 723 CB GLN A 45 5.204 -15.004 -2.139 1.00 0.00 C ATOM 724 CG GLN A 45 5.710 -13.614 -1.804 1.00 0.00 C ATOM 725 CD GLN A 45 6.051 -13.445 -0.343 1.00 0.00 C ATOM 726 OE1 GLN A 45 5.389 -13.974 0.545 1.00 0.00 O ATOM 727 NE2 GLN A 45 7.168 -12.762 -0.099 1.00 0.00 N ATOM 0 H GLN A 45 5.103 -17.466 -3.624 1.00 0.00 H new ATOM 0 HA GLN A 45 6.958 -15.200 -3.305 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.317 -14.916 -2.767 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.895 -15.500 -1.219 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.594 -13.401 -2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.952 -12.881 -2.081 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.686 -12.339 -0.869 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.506 -12.662 0.858 1.00 0.00 H new ATOM 736 N MET A 46 7.955 -16.217 -1.192 1.00 0.00 N ATOM 737 CA MET A 46 8.852 -16.997 -0.352 1.00 0.00 C ATOM 738 C MET A 46 8.075 -17.669 0.775 1.00 0.00 C ATOM 739 O MET A 46 8.214 -18.872 1.007 1.00 0.00 O ATOM 740 CB MET A 46 9.994 -16.132 0.181 1.00 0.00 C ATOM 741 CG MET A 46 11.279 -16.897 0.266 1.00 0.00 C ATOM 742 SD MET A 46 11.264 -17.948 1.759 1.00 0.00 S ATOM 743 CE MET A 46 12.539 -17.125 2.731 1.00 0.00 C ATOM 0 H MET A 46 8.158 -15.218 -1.212 1.00 0.00 H new ATOM 0 HA MET A 46 9.302 -17.783 -0.959 1.00 0.00 H new ATOM 0 HB2 MET A 46 10.128 -15.267 -0.469 1.00 0.00 H new ATOM 0 HB3 MET A 46 9.732 -15.752 1.168 1.00 0.00 H new ATOM 0 HG2 MET A 46 11.407 -17.513 -0.624 1.00 0.00 H new ATOM 0 HG3 MET A 46 12.123 -16.208 0.302 1.00 0.00 H new ATOM 0 HE1 MET A 46 12.661 -17.641 3.683 1.00 0.00 H new ATOM 0 HE2 MET A 46 13.482 -17.144 2.185 1.00 0.00 H new ATOM 0 HE3 MET A 46 12.247 -16.091 2.914 1.00 0.00 H new ATOM 753 N LYS A 47 7.026 -16.976 1.224 1.00 0.00 N ATOM 754 CA LYS A 47 6.175 -17.497 2.282 1.00 0.00 C ATOM 755 C LYS A 47 5.516 -18.802 1.849 1.00 0.00 C ATOM 756 O LYS A 47 5.231 -19.671 2.674 1.00 0.00 O ATOM 757 CB LYS A 47 5.084 -16.498 2.679 1.00 0.00 C ATOM 758 CG LYS A 47 4.199 -16.973 3.831 1.00 0.00 C ATOM 759 CD LYS A 47 4.535 -16.311 5.153 1.00 0.00 C ATOM 760 CE LYS A 47 5.374 -17.122 6.054 1.00 0.00 C ATOM 761 NZ LYS A 47 4.866 -17.121 7.433 1.00 0.00 N ATOM 0 H LYS A 47 6.751 -16.059 0.871 1.00 0.00 H new ATOM 0 HA LYS A 47 6.817 -17.674 3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.553 -15.555 2.959 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.456 -16.296 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.156 -16.772 3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.300 -18.053 3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.046 -15.370 4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.606 -16.066 5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.416 -18.147 5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.394 -16.737 6.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.486 -17.703 8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.849 -16.147 7.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.903 -17.513 7.448 1.00 0.00 H new ATOM 775 N ASP A 48 5.572 -19.049 0.539 1.00 0.00 N ATOM 776 CA ASP A 48 5.023 -20.276 -0.021 1.00 0.00 C ATOM 777 C ASP A 48 6.143 -21.170 -0.547 1.00 0.00 C ATOM 778 O ASP A 48 5.920 -22.347 -0.839 1.00 0.00 O ATOM 779 CB ASP A 48 3.923 -19.988 -1.039 1.00 0.00 C ATOM 780 CG ASP A 48 3.082 -21.206 -1.375 1.00 0.00 C ATOM 781 OD1 ASP A 48 2.204 -21.519 -0.542 1.00 0.00 O ATOM 782 OD2 ASP A 48 3.278 -21.843 -2.420 1.00 0.00 O ATOM 0 H ASP A 48 5.989 -18.419 -0.146 1.00 0.00 H new ATOM 0 HA ASP A 48 4.530 -20.839 0.771 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.274 -19.203 -0.650 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.375 -19.604 -1.953 1.00 0.00 H new ATOM 787 N CYS A 49 7.257 -20.538 -0.909 1.00 0.00 N ATOM 788 CA CYS A 49 8.277 -21.191 -1.719 1.00 0.00 C ATOM 789 C CYS A 49 8.965 -22.296 -0.913 1.00 0.00 C ATOM 790 O CYS A 49 9.964 -22.037 -0.235 1.00 0.00 O ATOM 791 CB CYS A 49 9.288 -20.186 -2.261 1.00 0.00 C ATOM 792 SG CYS A 49 10.335 -20.828 -3.592 1.00 0.00 S ATOM 0 H CYS A 49 7.474 -19.575 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 49 7.789 -21.647 -2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 49 8.752 -19.310 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.925 -19.851 -1.442 1.00 0.00 H new ATOM 797 N THR A 50 8.642 -23.539 -1.263 1.00 0.00 N ATOM 798 CA THR A 50 9.510 -24.674 -0.948 1.00 0.00 C ATOM 799 C THR A 50 9.818 -25.458 -2.219 1.00 0.00 C ATOM 800 O THR A 50 9.872 -26.688 -2.220 1.00 0.00 O ATOM 801 CB THR A 50 8.866 -25.608 0.156 1.00 0.00 C ATOM 802 OG1 THR A 50 7.430 -25.567 -0.019 1.00 0.00 O ATOM 803 CG2 THR A 50 9.327 -25.299 1.581 1.00 0.00 C ATOM 0 H THR A 50 7.788 -23.787 -1.763 1.00 0.00 H new ATOM 0 HA THR A 50 10.444 -24.290 -0.537 1.00 0.00 H new ATOM 0 HB THR A 50 9.220 -26.629 0.015 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.023 -26.332 0.439 1.00 0.00 H new ATOM 0 HG21 THR A 50 8.840 -25.982 2.277 1.00 0.00 H new ATOM 0 HG22 THR A 50 10.408 -25.421 1.648 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.062 -24.273 1.835 1.00 0.00 H new ATOM 811 N GLU A 51 9.806 -24.749 -3.348 1.00 0.00 N ATOM 812 CA GLU A 51 9.684 -25.374 -4.657 1.00 0.00 C ATOM 813 C GLU A 51 8.395 -26.182 -4.754 1.00 0.00 C ATOM 814 O GLU A 51 7.333 -25.635 -5.062 1.00 0.00 O ATOM 815 CB GLU A 51 10.922 -26.243 -4.890 1.00 0.00 C ATOM 816 CG GLU A 51 10.963 -27.388 -5.728 1.00 0.00 C ATOM 817 CD GLU A 51 11.409 -28.677 -5.105 1.00 0.00 C ATOM 818 OE1 GLU A 51 11.495 -28.863 -3.904 1.00 0.00 O ATOM 819 OE2 GLU A 51 11.612 -29.568 -5.958 1.00 0.00 O ATOM 0 H GLU A 51 9.880 -23.732 -3.377 1.00 0.00 H new ATOM 0 HA GLU A 51 9.630 -24.613 -5.435 1.00 0.00 H new ATOM 0 HB2 GLU A 51 11.695 -25.571 -5.262 1.00 0.00 H new ATOM 0 HB3 GLU A 51 11.241 -26.581 -3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 51 9.966 -27.540 -6.142 1.00 0.00 H new ATOM 0 HG3 GLU A 51 11.626 -27.170 -6.565 1.00 0.00 H new ATOM 826 N ARG A 52 8.455 -27.421 -4.272 1.00 0.00 N ATOM 827 CA ARG A 52 7.244 -28.197 -4.018 1.00 0.00 C ATOM 828 C ARG A 52 7.599 -29.531 -3.372 1.00 0.00 C ATOM 829 O ARG A 52 8.692 -30.062 -3.571 1.00 0.00 O ATOM 830 CB ARG A 52 6.446 -28.438 -5.305 1.00 0.00 C ATOM 831 CG ARG A 52 7.156 -29.297 -6.342 1.00 0.00 C ATOM 832 CD ARG A 52 6.262 -30.364 -6.878 1.00 0.00 C ATOM 833 NE ARG A 52 4.928 -29.865 -7.175 1.00 0.00 N ATOM 834 CZ ARG A 52 4.561 -29.428 -8.381 1.00 0.00 C ATOM 835 NH1 ARG A 52 5.448 -29.244 -9.354 1.00 0.00 N ATOM 836 NH2 ARG A 52 3.282 -29.121 -8.600 1.00 0.00 N ATOM 0 H ARG A 52 9.324 -27.907 -4.051 1.00 0.00 H new ATOM 0 HA ARG A 52 6.619 -27.619 -3.338 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.500 -28.913 -5.046 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.207 -27.474 -5.754 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.503 -28.667 -7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.039 -29.753 -5.894 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.701 -30.783 -7.783 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.192 -31.175 -6.153 1.00 0.00 H new ATOM 0 HE ARG A 52 4.239 -29.848 -6.423 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.435 -29.438 -9.187 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.141 -28.909 -10.267 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.598 -29.221 -7.850 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.988 -28.786 -9.517 1.00 0.00 H new ATOM 850 N GLN A 53 6.732 -29.973 -2.465 1.00 0.00 N ATOM 851 CA GLN A 53 7.025 -31.136 -1.638 1.00 0.00 C ATOM 852 C GLN A 53 5.732 -31.794 -1.166 1.00 0.00 C ATOM 853 O GLN A 53 5.744 -32.633 -0.264 1.00 0.00 O ATOM 854 CB GLN A 53 7.937 -30.804 -0.454 1.00 0.00 C ATOM 855 CG GLN A 53 7.284 -29.923 0.593 1.00 0.00 C ATOM 856 CD GLN A 53 8.260 -29.397 1.616 1.00 0.00 C ATOM 857 OE1 GLN A 53 8.313 -28.070 1.717 1.00 0.00 O flip ATOM 858 NE2 GLN A 53 8.978 -30.143 2.275 1.00 0.00 N flip ATOM 0 H GLN A 53 5.824 -29.544 -2.286 1.00 0.00 H new ATOM 0 HA GLN A 53 7.573 -31.843 -2.261 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.259 -31.733 0.016 1.00 0.00 H new ATOM 0 HB3 GLN A 53 8.833 -30.307 -0.826 1.00 0.00 H new ATOM 0 HG2 GLN A 53 6.796 -29.083 0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.504 -30.490 1.101 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.902 -31.154 2.164 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.651 -29.752 2.934 1.00 0.00 H new ATOM 867 N ALA A 54 4.667 -31.575 -1.933 1.00 0.00 N ATOM 868 CA ALA A 54 3.437 -32.340 -1.768 1.00 0.00 C ATOM 869 C ALA A 54 2.858 -32.120 -0.374 1.00 0.00 C ATOM 870 O ALA A 54 3.358 -31.297 0.394 1.00 0.00 O ATOM 871 CB ALA A 54 3.696 -33.820 -2.029 1.00 0.00 C ATOM 0 H ALA A 54 4.632 -30.875 -2.674 1.00 0.00 H new ATOM 0 HA ALA A 54 2.704 -31.991 -2.496 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.769 -34.379 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 54 4.063 -33.951 -3.047 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.442 -34.189 -1.324 1.00 0.00 H new ATOM 877 N ASN A 55 1.961 -33.021 0.018 1.00 0.00 N ATOM 878 CA ASN A 55 1.500 -33.087 1.398 1.00 0.00 C ATOM 879 C ASN A 55 2.635 -33.535 2.315 1.00 0.00 C ATOM 880 O ASN A 55 2.971 -34.728 2.335 1.00 0.00 O ATOM 881 CB ASN A 55 0.227 -33.920 1.527 1.00 0.00 C ATOM 882 CG ASN A 55 -0.284 -34.019 2.952 1.00 0.00 C ATOM 883 OD1 ASN A 55 -0.138 -35.061 3.608 1.00 0.00 O ATOM 884 ND2 ASN A 55 -0.901 -32.940 3.434 1.00 0.00 N ATOM 885 OXT ASN A 55 3.069 -32.755 3.176 1.00 0.00 O ATOM 0 H ASN A 55 1.541 -33.714 -0.601 1.00 0.00 H new ATOM 0 HA ASN A 55 1.215 -32.088 1.728 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.550 -33.483 0.899 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.418 -34.923 1.146 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.278 -32.949 4.382 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.996 -32.106 2.855 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 2.348 5.404 -0.289 1.00 0.00 ZN HETATM 894 ZN ZN A 57 10.820 -19.117 -5.053 1.00 0.00 ZN