USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 1 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= -0.514 (180deg=-0.514) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0566 USER MOD Single : A 3 SER OG : rot 180:sc= -0.165 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 134:sc= -0.204 (180deg=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0915 USER MOD Single : A 30 ASN : amide:sc= -1.25 K(o=-1.3,f=-8.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.183 11.021 1.644 1.00 0.00 N ATOM 2 CA SER A 1 4.493 11.088 2.366 1.00 0.00 C ATOM 3 C SER A 1 4.322 12.069 3.541 1.00 0.00 C ATOM 4 O SER A 1 3.839 13.170 3.355 1.00 0.00 O ATOM 5 CB SER A 1 5.594 11.600 1.407 1.00 0.00 C ATOM 6 OG SER A 1 5.115 12.846 0.918 1.00 0.00 O ATOM 0 H3 SER A 1 3.262 10.365 0.841 1.00 0.00 H new ATOM 0 HA SER A 1 4.786 10.102 2.728 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.544 11.721 1.927 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.764 10.897 0.592 1.00 0.00 H new ATOM 0 HG SER A 1 5.772 13.229 0.300 1.00 0.00 H new ATOM 12 N GLY A 2 4.719 11.633 4.711 1.00 0.00 N ATOM 13 CA GLY A 2 4.612 12.477 5.945 1.00 0.00 C ATOM 14 C GLY A 2 5.988 12.667 6.592 1.00 0.00 C ATOM 15 O GLY A 2 6.912 13.127 5.948 1.00 0.00 O ATOM 0 H GLY A 2 5.121 10.709 4.867 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.186 13.448 5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.932 12.007 6.656 1.00 0.00 H new ATOM 19 N SER A 3 6.076 12.307 7.849 1.00 0.00 N ATOM 20 CA SER A 3 7.361 12.435 8.610 1.00 0.00 C ATOM 21 C SER A 3 7.440 11.356 9.703 1.00 0.00 C ATOM 22 O SER A 3 6.447 10.736 10.033 1.00 0.00 O ATOM 23 CB SER A 3 7.414 13.842 9.236 1.00 0.00 C ATOM 24 OG SER A 3 8.690 13.924 9.855 1.00 0.00 O ATOM 0 H SER A 3 5.300 11.924 8.389 1.00 0.00 H new ATOM 0 HA SER A 3 8.209 12.296 7.940 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.293 14.616 8.478 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.614 13.980 9.963 1.00 0.00 H new ATOM 0 HG SER A 3 8.793 14.803 10.276 1.00 0.00 H new ATOM 30 N ASP A 4 8.631 11.177 10.224 1.00 0.00 N ATOM 31 CA ASP A 4 8.898 10.169 11.303 1.00 0.00 C ATOM 32 C ASP A 4 8.323 8.791 10.919 1.00 0.00 C ATOM 33 O ASP A 4 7.663 8.127 11.697 1.00 0.00 O ATOM 34 CB ASP A 4 8.269 10.716 12.620 1.00 0.00 C ATOM 35 CG ASP A 4 8.628 9.810 13.815 1.00 0.00 C ATOM 36 OD1 ASP A 4 9.805 9.772 14.136 1.00 0.00 O ATOM 37 OD2 ASP A 4 7.707 9.206 14.341 1.00 0.00 O ATOM 0 H ASP A 4 9.455 11.705 9.937 1.00 0.00 H new ATOM 0 HA ASP A 4 9.969 10.024 11.441 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.626 11.729 12.806 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.186 10.774 12.514 1.00 0.00 H new ATOM 42 N GLY A 5 8.607 8.418 9.698 1.00 0.00 N ATOM 43 CA GLY A 5 8.140 7.116 9.136 1.00 0.00 C ATOM 44 C GLY A 5 7.343 7.374 7.855 1.00 0.00 C ATOM 45 O GLY A 5 7.315 6.545 6.966 1.00 0.00 O ATOM 0 H GLY A 5 9.159 8.979 9.049 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.993 6.472 8.923 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.520 6.594 9.865 1.00 0.00 H new ATOM 49 N GLY A 6 6.721 8.526 7.810 1.00 0.00 N ATOM 50 CA GLY A 6 5.906 8.919 6.624 1.00 0.00 C ATOM 51 C GLY A 6 6.845 9.288 5.475 1.00 0.00 C ATOM 52 O GLY A 6 7.207 10.434 5.306 1.00 0.00 O ATOM 0 H GLY A 6 6.745 9.220 8.557 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.253 8.098 6.328 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.264 9.764 6.872 1.00 0.00 H new ATOM 56 N VAL A 7 7.214 8.286 4.721 1.00 0.00 N ATOM 57 CA VAL A 7 8.130 8.487 3.557 1.00 0.00 C ATOM 58 C VAL A 7 7.489 7.783 2.364 1.00 0.00 C ATOM 59 O VAL A 7 7.112 6.631 2.462 1.00 0.00 O ATOM 60 CB VAL A 7 9.514 7.866 3.877 1.00 0.00 C ATOM 61 CG1 VAL A 7 10.492 8.129 2.708 1.00 0.00 C ATOM 62 CG2 VAL A 7 10.090 8.490 5.170 1.00 0.00 C ATOM 0 H VAL A 7 6.915 7.321 4.864 1.00 0.00 H new ATOM 0 HA VAL A 7 8.279 9.545 3.341 1.00 0.00 H new ATOM 0 HB VAL A 7 9.391 6.792 4.016 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.462 7.690 2.940 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.099 7.679 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.605 9.203 2.563 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.062 8.047 5.386 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.203 9.566 5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.411 8.297 6.001 1.00 0.00 H new ATOM 72 N CYS A 8 7.385 8.501 1.274 1.00 0.00 N ATOM 73 CA CYS A 8 6.771 7.907 0.050 1.00 0.00 C ATOM 74 C CYS A 8 7.372 8.541 -1.222 1.00 0.00 C ATOM 75 O CYS A 8 7.607 9.735 -1.237 1.00 0.00 O ATOM 76 CB CYS A 8 5.259 8.153 0.114 1.00 0.00 C ATOM 77 SG CYS A 8 4.219 7.145 -0.960 1.00 0.00 S ATOM 0 H CYS A 8 7.697 9.467 1.180 1.00 0.00 H new ATOM 0 HA CYS A 8 6.976 6.837 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.934 7.998 1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.076 9.201 -0.124 1.00 0.00 H new ATOM 82 N PRO A 9 7.606 7.752 -2.252 1.00 0.00 N ATOM 83 CA PRO A 9 7.977 8.274 -3.605 1.00 0.00 C ATOM 84 C PRO A 9 6.759 8.964 -4.251 1.00 0.00 C ATOM 85 O PRO A 9 5.836 9.350 -3.559 1.00 0.00 O ATOM 86 CB PRO A 9 8.465 7.046 -4.390 1.00 0.00 C ATOM 87 CG PRO A 9 8.022 5.801 -3.606 1.00 0.00 C ATOM 88 CD PRO A 9 7.544 6.257 -2.219 1.00 0.00 C ATOM 0 HA PRO A 9 8.758 9.033 -3.577 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.042 7.039 -5.395 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.549 7.066 -4.500 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.221 5.284 -4.134 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.848 5.096 -3.511 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.530 5.910 -2.018 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.181 5.854 -1.431 1.00 0.00 H new ATOM 96 N LYS A 10 6.796 9.101 -5.554 1.00 0.00 N ATOM 97 CA LYS A 10 5.673 9.753 -6.305 1.00 0.00 C ATOM 98 C LYS A 10 4.317 9.140 -5.909 1.00 0.00 C ATOM 99 O LYS A 10 4.207 7.939 -5.755 1.00 0.00 O ATOM 100 CB LYS A 10 5.921 9.574 -7.826 1.00 0.00 C ATOM 101 CG LYS A 10 6.054 8.075 -8.203 1.00 0.00 C ATOM 102 CD LYS A 10 6.276 7.949 -9.722 1.00 0.00 C ATOM 103 CE LYS A 10 6.367 6.462 -10.100 1.00 0.00 C ATOM 104 NZ LYS A 10 6.579 6.327 -11.568 1.00 0.00 N ATOM 0 H LYS A 10 7.569 8.784 -6.140 1.00 0.00 H new ATOM 0 HA LYS A 10 5.642 10.814 -6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.099 10.020 -8.386 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.828 10.105 -8.114 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.888 7.625 -7.664 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.155 7.533 -7.909 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.457 8.424 -10.262 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.191 8.466 -10.012 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.187 5.990 -9.560 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.453 5.946 -9.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.640 5.320 -11.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.782 6.763 -12.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.463 6.805 -11.836 1.00 0.00 H new ATOM 118 N ILE A 11 3.332 9.990 -5.753 1.00 0.00 N ATOM 119 CA ILE A 11 1.969 9.513 -5.366 1.00 0.00 C ATOM 120 C ILE A 11 0.941 9.723 -6.490 1.00 0.00 C ATOM 121 O ILE A 11 0.604 10.824 -6.877 1.00 0.00 O ATOM 122 CB ILE A 11 1.540 10.263 -4.055 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.561 11.812 -4.247 1.00 0.00 C ATOM 124 CG2 ILE A 11 2.537 9.854 -2.937 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.121 12.548 -2.961 1.00 0.00 C ATOM 0 H ILE A 11 3.415 10.999 -5.878 1.00 0.00 H new ATOM 0 HA ILE A 11 2.004 8.438 -5.188 1.00 0.00 H new ATOM 0 HB ILE A 11 0.519 9.987 -3.793 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.565 12.132 -4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.900 12.087 -5.069 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.269 10.358 -2.008 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.496 8.775 -2.789 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.547 10.142 -3.227 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.147 13.624 -3.131 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.107 12.247 -2.698 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.798 12.292 -2.146 1.00 0.00 H new ATOM 137 N LEU A 12 0.484 8.604 -6.982 1.00 0.00 N ATOM 138 CA LEU A 12 -0.527 8.554 -8.080 1.00 0.00 C ATOM 139 C LEU A 12 -1.147 7.149 -8.106 1.00 0.00 C ATOM 140 O LEU A 12 -1.658 6.681 -9.106 1.00 0.00 O ATOM 141 CB LEU A 12 0.167 8.866 -9.439 1.00 0.00 C ATOM 142 CG LEU A 12 1.279 7.818 -9.786 1.00 0.00 C ATOM 143 CD1 LEU A 12 1.591 7.906 -11.295 1.00 0.00 C ATOM 144 CD2 LEU A 12 2.599 8.101 -9.028 1.00 0.00 C ATOM 0 H LEU A 12 0.782 7.685 -6.655 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.309 9.295 -7.912 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.580 8.878 -10.233 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.607 9.862 -9.401 1.00 0.00 H new ATOM 0 HG LEU A 12 0.906 6.835 -9.498 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.364 7.181 -11.550 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.688 7.690 -11.866 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.941 8.910 -11.536 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.342 7.351 -9.298 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.968 9.091 -9.297 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.417 8.061 -7.954 1.00 0.00 H new ATOM 156 N LYS A 13 -1.065 6.542 -6.955 1.00 0.00 N ATOM 157 CA LYS A 13 -1.584 5.168 -6.706 1.00 0.00 C ATOM 158 C LYS A 13 -2.660 5.316 -5.633 1.00 0.00 C ATOM 159 O LYS A 13 -2.366 5.798 -4.557 1.00 0.00 O ATOM 160 CB LYS A 13 -0.420 4.307 -6.213 1.00 0.00 C ATOM 161 CG LYS A 13 0.715 4.306 -7.263 1.00 0.00 C ATOM 162 CD LYS A 13 1.924 3.519 -6.716 1.00 0.00 C ATOM 163 CE LYS A 13 3.094 3.606 -7.715 1.00 0.00 C ATOM 164 NZ LYS A 13 3.520 5.026 -7.890 1.00 0.00 N ATOM 0 H LYS A 13 -0.635 6.968 -6.134 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.003 4.695 -7.594 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.048 4.692 -5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.761 3.288 -6.032 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.365 3.855 -8.192 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.009 5.329 -7.496 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.227 3.923 -5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.649 2.477 -6.553 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.933 3.009 -7.357 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.793 3.188 -8.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.557 5.086 -7.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.196 5.374 -8.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.104 5.609 -7.136 1.00 0.00 H new ATOM 178 N LYS A 14 -3.868 4.906 -5.930 1.00 0.00 N ATOM 179 CA LYS A 14 -4.947 5.037 -4.907 1.00 0.00 C ATOM 180 C LYS A 14 -4.681 4.213 -3.650 1.00 0.00 C ATOM 181 O LYS A 14 -4.043 3.178 -3.679 1.00 0.00 O ATOM 182 CB LYS A 14 -6.287 4.597 -5.486 1.00 0.00 C ATOM 183 CG LYS A 14 -6.672 5.542 -6.642 1.00 0.00 C ATOM 184 CD LYS A 14 -8.040 5.168 -7.241 1.00 0.00 C ATOM 185 CE LYS A 14 -9.173 5.396 -6.220 1.00 0.00 C ATOM 186 NZ LYS A 14 -10.485 5.082 -6.851 1.00 0.00 N ATOM 0 H LYS A 14 -4.149 4.494 -6.820 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.968 6.091 -4.629 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.222 3.570 -5.846 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.055 4.616 -4.713 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.700 6.570 -6.280 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.909 5.499 -7.419 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.225 5.765 -8.134 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.031 4.123 -7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.019 4.766 -5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.162 6.430 -5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.248 5.236 -6.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.632 5.701 -7.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.493 4.089 -7.160 1.00 0.00 H new ATOM 200 N CYS A 15 -5.207 4.746 -2.582 1.00 0.00 N ATOM 201 CA CYS A 15 -5.078 4.116 -1.234 1.00 0.00 C ATOM 202 C CYS A 15 -6.390 4.187 -0.446 1.00 0.00 C ATOM 203 O CYS A 15 -7.047 5.211 -0.417 1.00 0.00 O ATOM 204 CB CYS A 15 -3.979 4.843 -0.479 1.00 0.00 C ATOM 205 SG CYS A 15 -4.162 6.633 -0.305 1.00 0.00 S ATOM 0 H CYS A 15 -5.737 5.618 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.834 3.061 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.907 4.410 0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.032 4.645 -0.982 1.00 0.00 H new ATOM 210 N ARG A 16 -6.720 3.081 0.171 1.00 0.00 N ATOM 211 CA ARG A 16 -7.968 2.980 0.990 1.00 0.00 C ATOM 212 C ARG A 16 -7.593 3.523 2.376 1.00 0.00 C ATOM 213 O ARG A 16 -8.180 4.461 2.879 1.00 0.00 O ATOM 214 CB ARG A 16 -8.399 1.501 1.081 1.00 0.00 C ATOM 215 CG ARG A 16 -8.621 0.930 -0.339 1.00 0.00 C ATOM 216 CD ARG A 16 -8.992 -0.560 -0.249 1.00 0.00 C ATOM 217 NE ARG A 16 -10.270 -0.693 0.518 1.00 0.00 N ATOM 218 CZ ARG A 16 -10.749 -1.865 0.853 1.00 0.00 C ATOM 219 NH1 ARG A 16 -10.118 -2.961 0.523 1.00 0.00 N ATOM 220 NH2 ARG A 16 -11.867 -1.900 1.523 1.00 0.00 N ATOM 0 H ARG A 16 -6.165 2.225 0.141 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.799 3.539 0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.635 0.922 1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.316 1.415 1.664 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.414 1.482 -0.843 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.718 1.054 -0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.106 -0.982 -1.248 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.196 -1.118 0.244 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.780 0.149 0.786 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.244 -2.908 -0.000 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.500 -3.869 0.789 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -12.341 -1.031 1.770 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.268 -2.796 1.800 1.00 0.00 H new ATOM 234 N ARG A 17 -6.599 2.873 2.925 1.00 0.00 N ATOM 235 CA ARG A 17 -6.034 3.205 4.269 1.00 0.00 C ATOM 236 C ARG A 17 -4.588 3.673 4.042 1.00 0.00 C ATOM 237 O ARG A 17 -4.084 3.599 2.939 1.00 0.00 O ATOM 238 CB ARG A 17 -6.058 1.941 5.164 1.00 0.00 C ATOM 239 CG ARG A 17 -5.243 0.814 4.489 1.00 0.00 C ATOM 240 CD ARG A 17 -5.260 -0.473 5.323 1.00 0.00 C ATOM 241 NE ARG A 17 -4.359 -1.463 4.646 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.688 -2.053 3.522 1.00 0.00 C ATOM 243 NH1 ARG A 17 -5.832 -1.805 2.943 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.834 -2.891 3.003 1.00 0.00 N ATOM 0 H ARG A 17 -6.134 2.086 2.472 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.614 3.982 4.766 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.640 2.169 6.145 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.086 1.615 5.324 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.651 0.612 3.499 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.214 1.143 4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.918 -0.276 6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.273 -0.867 5.399 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.460 -1.685 5.074 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.484 -1.144 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.073 -2.272 2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.945 -3.068 3.471 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.055 -3.369 2.129 1.00 0.00 H new ATOM 258 N ASP A 18 -3.960 4.137 5.090 1.00 0.00 N ATOM 259 CA ASP A 18 -2.559 4.618 5.001 1.00 0.00 C ATOM 260 C ASP A 18 -1.606 3.553 4.447 1.00 0.00 C ATOM 261 O ASP A 18 -0.873 3.795 3.506 1.00 0.00 O ATOM 262 CB ASP A 18 -2.164 5.055 6.407 1.00 0.00 C ATOM 263 CG ASP A 18 -3.071 6.225 6.832 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.746 7.337 6.449 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.042 5.939 7.515 1.00 0.00 O ATOM 0 H ASP A 18 -4.372 4.202 6.021 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.487 5.448 4.298 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.267 4.224 7.104 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.118 5.360 6.428 1.00 0.00 H new ATOM 270 N SER A 19 -1.660 2.399 5.053 1.00 0.00 N ATOM 271 CA SER A 19 -0.790 1.258 4.631 1.00 0.00 C ATOM 272 C SER A 19 -1.220 0.600 3.309 1.00 0.00 C ATOM 273 O SER A 19 -0.662 -0.400 2.900 1.00 0.00 O ATOM 274 CB SER A 19 -0.809 0.246 5.758 1.00 0.00 C ATOM 275 OG SER A 19 -2.167 -0.160 5.882 1.00 0.00 O ATOM 0 H SER A 19 -2.280 2.193 5.836 1.00 0.00 H new ATOM 0 HA SER A 19 0.213 1.640 4.440 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.164 -0.604 5.533 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.445 0.686 6.686 1.00 0.00 H new ATOM 0 HG SER A 19 -2.246 -0.822 6.600 1.00 0.00 H new ATOM 281 N ASP A 20 -2.202 1.191 2.683 1.00 0.00 N ATOM 282 CA ASP A 20 -2.723 0.657 1.379 1.00 0.00 C ATOM 283 C ASP A 20 -1.726 1.045 0.278 1.00 0.00 C ATOM 284 O ASP A 20 -1.735 0.496 -0.806 1.00 0.00 O ATOM 285 CB ASP A 20 -4.082 1.279 1.064 1.00 0.00 C ATOM 286 CG ASP A 20 -4.826 0.443 0.007 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.570 0.668 -1.164 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.615 -0.381 0.438 1.00 0.00 O ATOM 0 H ASP A 20 -2.674 2.030 3.019 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.837 -0.425 1.438 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.680 1.341 1.973 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.947 2.298 0.701 1.00 0.00 H new ATOM 293 N CYS A 21 -0.893 1.994 0.622 1.00 0.00 N ATOM 294 CA CYS A 21 0.146 2.501 -0.312 1.00 0.00 C ATOM 295 C CYS A 21 1.414 1.637 -0.136 1.00 0.00 C ATOM 296 O CYS A 21 1.668 1.190 0.966 1.00 0.00 O ATOM 297 CB CYS A 21 0.466 3.929 0.034 1.00 0.00 C ATOM 298 SG CYS A 21 1.694 4.601 -1.101 1.00 0.00 S ATOM 0 H CYS A 21 -0.894 2.447 1.536 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.208 2.449 -1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.442 4.530 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.839 3.986 1.056 1.00 0.00 H new ATOM 303 N PRO A 22 2.181 1.413 -1.185 1.00 0.00 N ATOM 304 CA PRO A 22 3.454 0.632 -1.080 1.00 0.00 C ATOM 305 C PRO A 22 4.508 1.457 -0.318 1.00 0.00 C ATOM 306 O PRO A 22 4.329 2.643 -0.134 1.00 0.00 O ATOM 307 CB PRO A 22 3.874 0.330 -2.521 1.00 0.00 C ATOM 308 CG PRO A 22 2.806 0.953 -3.448 1.00 0.00 C ATOM 309 CD PRO A 22 1.927 1.874 -2.588 1.00 0.00 C ATOM 0 HA PRO A 22 3.337 -0.297 -0.522 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.858 0.750 -2.731 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.945 -0.745 -2.684 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.279 1.516 -4.253 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.203 0.174 -3.915 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.199 2.921 -2.719 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.874 1.782 -2.854 1.00 0.00 H new ATOM 317 N GLY A 23 5.569 0.817 0.105 1.00 0.00 N ATOM 318 CA GLY A 23 6.642 1.551 0.855 1.00 0.00 C ATOM 319 C GLY A 23 6.225 1.952 2.265 1.00 0.00 C ATOM 320 O GLY A 23 5.294 1.411 2.830 1.00 0.00 O ATOM 0 H GLY A 23 5.741 -0.179 -0.034 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.531 0.923 0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.919 2.446 0.297 1.00 0.00 H new ATOM 324 N ALA A 24 6.955 2.912 2.775 1.00 0.00 N ATOM 325 CA ALA A 24 6.699 3.447 4.148 1.00 0.00 C ATOM 326 C ALA A 24 5.635 4.556 4.056 1.00 0.00 C ATOM 327 O ALA A 24 5.500 5.394 4.928 1.00 0.00 O ATOM 328 CB ALA A 24 8.025 3.983 4.688 1.00 0.00 C ATOM 0 H ALA A 24 7.733 3.356 2.288 1.00 0.00 H new ATOM 0 HA ALA A 24 6.324 2.677 4.822 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.875 4.382 5.691 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.756 3.175 4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.391 4.774 4.034 1.00 0.00 H new ATOM 334 N CYS A 25 4.913 4.501 2.966 1.00 0.00 N ATOM 335 CA CYS A 25 3.825 5.476 2.665 1.00 0.00 C ATOM 336 C CYS A 25 2.614 5.376 3.605 1.00 0.00 C ATOM 337 O CYS A 25 2.481 4.470 4.405 1.00 0.00 O ATOM 338 CB CYS A 25 3.341 5.236 1.242 1.00 0.00 C ATOM 339 SG CYS A 25 4.537 5.343 -0.113 1.00 0.00 S ATOM 0 H CYS A 25 5.040 3.791 2.245 1.00 0.00 H new ATOM 0 HA CYS A 25 4.252 6.469 2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.892 4.243 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.546 5.953 1.038 1.00 0.00 H new ATOM 344 N ILE A 26 1.776 6.363 3.433 1.00 0.00 N ATOM 345 CA ILE A 26 0.506 6.518 4.197 1.00 0.00 C ATOM 346 C ILE A 26 -0.523 6.923 3.125 1.00 0.00 C ATOM 347 O ILE A 26 -0.240 6.804 1.947 1.00 0.00 O ATOM 348 CB ILE A 26 0.641 7.632 5.294 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.240 8.969 4.757 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.447 7.072 6.493 1.00 0.00 C ATOM 351 CD1 ILE A 26 2.781 8.951 4.702 1.00 0.00 C ATOM 0 H ILE A 26 1.933 7.108 2.755 1.00 0.00 H new ATOM 0 HA ILE A 26 0.224 5.610 4.730 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.364 7.895 5.625 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.847 9.163 3.759 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.913 9.791 5.394 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.544 7.842 7.258 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.927 6.210 6.910 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.438 6.770 6.156 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.143 9.906 4.321 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.179 8.786 5.703 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.112 8.149 4.043 1.00 0.00 H new ATOM 363 N CYS A 27 -1.680 7.381 3.532 1.00 0.00 N ATOM 364 CA CYS A 27 -2.716 7.785 2.528 1.00 0.00 C ATOM 365 C CYS A 27 -3.246 9.203 2.723 1.00 0.00 C ATOM 366 O CYS A 27 -3.665 9.576 3.801 1.00 0.00 O ATOM 367 CB CYS A 27 -3.862 6.782 2.615 1.00 0.00 C ATOM 368 SG CYS A 27 -5.197 6.908 1.405 1.00 0.00 S ATOM 0 H CYS A 27 -1.953 7.493 4.509 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.247 7.783 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.436 5.782 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.303 6.865 3.608 1.00 0.00 H new ATOM 373 N ARG A 28 -3.199 9.942 1.641 1.00 0.00 N ATOM 374 CA ARG A 28 -3.682 11.360 1.650 1.00 0.00 C ATOM 375 C ARG A 28 -5.215 11.400 1.604 1.00 0.00 C ATOM 376 O ARG A 28 -5.866 10.396 1.386 1.00 0.00 O ATOM 377 CB ARG A 28 -3.138 12.107 0.428 1.00 0.00 C ATOM 378 CG ARG A 28 -1.599 12.106 0.394 1.00 0.00 C ATOM 379 CD ARG A 28 -1.024 12.974 1.540 1.00 0.00 C ATOM 380 NE ARG A 28 0.469 13.043 1.409 1.00 0.00 N ATOM 381 CZ ARG A 28 1.051 13.780 0.494 1.00 0.00 C ATOM 382 NH1 ARG A 28 0.340 14.483 -0.348 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.354 13.793 0.449 1.00 0.00 N ATOM 0 H ARG A 28 -2.842 9.620 0.741 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.329 11.835 2.565 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.522 11.644 -0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.500 13.135 0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.229 11.085 0.485 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.252 12.487 -0.566 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.451 13.976 1.502 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.296 12.548 2.506 1.00 0.00 H new ATOM 0 HE ARG A 28 1.048 12.501 2.050 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.679 14.462 -0.297 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.804 15.053 -1.056 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.893 13.239 1.115 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.834 14.357 -0.252 1.00 0.00 H new ATOM 397 N GLY A 29 -5.734 12.583 1.811 1.00 0.00 N ATOM 398 CA GLY A 29 -7.214 12.797 1.799 1.00 0.00 C ATOM 399 C GLY A 29 -7.773 12.800 0.369 1.00 0.00 C ATOM 400 O GLY A 29 -8.972 12.731 0.180 1.00 0.00 O ATOM 0 H GLY A 29 -5.186 13.424 1.991 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.700 12.012 2.379 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.449 13.744 2.284 1.00 0.00 H new ATOM 404 N ASN A 30 -6.887 12.878 -0.593 1.00 0.00 N ATOM 405 CA ASN A 30 -7.305 12.891 -2.031 1.00 0.00 C ATOM 406 C ASN A 30 -7.629 11.479 -2.551 1.00 0.00 C ATOM 407 O ASN A 30 -8.081 11.327 -3.670 1.00 0.00 O ATOM 408 CB ASN A 30 -6.164 13.534 -2.860 1.00 0.00 C ATOM 409 CG ASN A 30 -4.820 12.843 -2.583 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.698 11.638 -2.640 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.784 13.576 -2.277 1.00 0.00 N ATOM 0 H ASN A 30 -5.880 12.934 -0.442 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.221 13.473 -2.131 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.399 13.466 -3.922 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.088 14.594 -2.618 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.884 13.134 -2.089 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.874 14.591 -2.226 1.00 0.00 H new ATOM 418 N GLY A 31 -7.387 10.491 -1.723 1.00 0.00 N ATOM 419 CA GLY A 31 -7.659 9.070 -2.105 1.00 0.00 C ATOM 420 C GLY A 31 -6.455 8.404 -2.780 1.00 0.00 C ATOM 421 O GLY A 31 -6.615 7.425 -3.484 1.00 0.00 O ATOM 0 H GLY A 31 -7.007 10.612 -0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.932 8.503 -1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.515 9.036 -2.779 1.00 0.00 H new ATOM 425 N TYR A 32 -5.291 8.957 -2.544 1.00 0.00 N ATOM 426 CA TYR A 32 -4.026 8.412 -3.134 1.00 0.00 C ATOM 427 C TYR A 32 -2.900 8.499 -2.109 1.00 0.00 C ATOM 428 O TYR A 32 -2.971 9.257 -1.164 1.00 0.00 O ATOM 429 CB TYR A 32 -3.571 9.217 -4.373 1.00 0.00 C ATOM 430 CG TYR A 32 -4.536 9.064 -5.555 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.748 9.725 -5.587 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.190 8.255 -6.619 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.595 9.576 -6.665 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.035 8.104 -7.694 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.245 8.764 -7.726 1.00 0.00 C ATOM 436 OH TYR A 32 -7.094 8.613 -8.802 1.00 0.00 O ATOM 0 H TYR A 32 -5.161 9.780 -1.956 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.232 7.382 -3.423 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.489 10.271 -4.108 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.577 8.886 -4.673 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.034 10.362 -4.763 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.244 7.734 -6.607 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.540 10.099 -6.680 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.749 7.465 -8.517 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.688 8.007 -9.457 1.00 0.00 H new ATOM 446 N CYS A 33 -1.903 7.693 -2.363 1.00 0.00 N ATOM 447 CA CYS A 33 -0.675 7.596 -1.505 1.00 0.00 C ATOM 448 C CYS A 33 -0.144 8.949 -0.985 1.00 0.00 C ATOM 449 O CYS A 33 -0.444 9.990 -1.537 1.00 0.00 O ATOM 450 CB CYS A 33 0.442 6.912 -2.319 1.00 0.00 C ATOM 451 SG CYS A 33 0.487 5.137 -2.622 1.00 0.00 S ATOM 0 H CYS A 33 -1.887 7.067 -3.168 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.964 7.022 -0.625 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.451 7.393 -3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.382 7.166 -1.829 1.00 0.00 H new ATOM 456 N GLY A 34 0.640 8.880 0.065 1.00 0.00 N ATOM 457 CA GLY A 34 1.218 10.120 0.668 1.00 0.00 C ATOM 458 C GLY A 34 2.528 9.908 1.420 1.00 0.00 C ATOM 459 O GLY A 34 2.882 8.797 1.760 1.00 0.00 O ATOM 0 H GLY A 34 0.905 8.012 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.383 10.851 -0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.487 10.551 1.352 1.00 0.00 H new TER 463 GLY A 34