USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 5 CYS SG : rot 149:sc= -0.0675 USER MOD Set 1.2: A 10 CYS SG : rot -9:sc= -0.478 USER MOD Set 1.3: A 19 HIS :FLIP no HD1:sc= -6.2 F(o=-22!,f=-17) USER MOD Set 1.4: A 22 HIS : no HD1:sc= -5.42! C(o=-17!,f=-25!) USER MOD Set 1.5: A 23 CYS SG : rot -177:sc= -5.27! USER MOD Set 2.1: A 1 ALA N :NH3+ 130:sc= 0.0205 (180deg=0) USER MOD Set 2.2: A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.28 F(o=-1.1,f=-0.28) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.950 5.009 3.982 1.00 0.00 N ATOM 2 CA ALA A 1 -2.054 3.666 4.610 1.00 0.00 C ATOM 3 C ALA A 1 -2.673 2.658 3.647 1.00 0.00 C ATOM 4 O ALA A 1 -3.538 3.005 2.842 1.00 0.00 O ATOM 5 CB ALA A 1 -2.874 3.746 5.889 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.352 5.723 4.622 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.950 5.231 3.800 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.474 5.014 3.084 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.048 3.326 4.855 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.943 2.756 6.340 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.392 4.430 6.588 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.875 4.110 5.657 1.00 0.00 H new ATOM 13 N VAL A 2 -2.224 1.412 3.735 1.00 0.00 N ATOM 14 CA VAL A 2 -2.734 0.352 2.872 1.00 0.00 C ATOM 15 C VAL A 2 -4.241 0.181 3.043 1.00 0.00 C ATOM 16 O VAL A 2 -4.940 -0.217 2.111 1.00 0.00 O ATOM 17 CB VAL A 2 -2.034 -0.991 3.160 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.302 -1.443 4.588 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.482 -2.052 2.165 1.00 0.00 C ATOM 0 H VAL A 2 -1.508 1.110 4.395 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.522 0.648 1.845 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.959 -0.848 3.046 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.799 -2.393 4.770 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.925 -0.694 5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.375 -1.567 4.735 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.977 -2.993 2.384 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.560 -2.192 2.243 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.230 -1.732 1.154 1.00 0.00 H new ATOM 29 N SER A 3 -4.736 0.485 4.239 1.00 0.00 N ATOM 30 CA SER A 3 -6.159 0.364 4.530 1.00 0.00 C ATOM 31 C SER A 3 -6.981 1.253 3.601 1.00 0.00 C ATOM 32 O SER A 3 -8.118 0.928 3.262 1.00 0.00 O ATOM 33 CB SER A 3 -6.436 0.738 5.988 1.00 0.00 C ATOM 34 OG SER A 3 -7.606 0.096 6.466 1.00 0.00 O ATOM 0 H SER A 3 -4.172 0.817 5.022 1.00 0.00 H new ATOM 0 HA SER A 3 -6.452 -0.673 4.366 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.584 0.456 6.607 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.549 1.819 6.074 1.00 0.00 H new ATOM 0 HG SER A 3 -7.760 0.350 7.400 1.00 0.00 H new ATOM 40 N ALA A 4 -6.397 2.376 3.194 1.00 0.00 N ATOM 41 CA ALA A 4 -7.074 3.310 2.304 1.00 0.00 C ATOM 42 C ALA A 4 -6.402 3.355 0.935 1.00 0.00 C ATOM 43 O ALA A 4 -6.466 4.366 0.235 1.00 0.00 O ATOM 44 CB ALA A 4 -7.107 4.698 2.925 1.00 0.00 C ATOM 0 H ALA A 4 -5.456 2.660 3.467 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.097 2.961 2.163 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.615 5.387 2.250 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.641 4.659 3.874 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.088 5.044 3.096 1.00 0.00 H new ATOM 50 N CYS A 5 -5.757 2.255 0.559 1.00 0.00 N ATOM 51 CA CYS A 5 -5.073 2.172 -0.725 1.00 0.00 C ATOM 52 C CYS A 5 -6.078 2.129 -1.874 1.00 0.00 C ATOM 53 O CYS A 5 -7.175 1.589 -1.733 1.00 0.00 O ATOM 54 CB CYS A 5 -4.173 0.933 -0.766 1.00 0.00 C ATOM 55 SG CYS A 5 -3.443 0.581 -2.399 1.00 0.00 S ATOM 0 H CYS A 5 -5.694 1.409 1.126 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.456 3.063 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.368 1.060 -0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.754 0.067 -0.448 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.278 0.025 -2.243 1.00 0.00 H new ATOM 60 N ALA A 6 -5.690 2.699 -3.008 1.00 0.00 N ATOM 61 CA ALA A 6 -6.550 2.725 -4.184 1.00 0.00 C ATOM 62 C ALA A 6 -6.022 1.794 -5.271 1.00 0.00 C ATOM 63 O ALA A 6 -6.774 1.345 -6.136 1.00 0.00 O ATOM 64 CB ALA A 6 -6.671 4.146 -4.717 1.00 0.00 C ATOM 0 H ALA A 6 -4.784 3.150 -3.138 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.539 2.373 -3.889 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.316 4.151 -5.596 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.100 4.788 -3.948 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.683 4.518 -4.990 1.00 0.00 H new ATOM 70 N LEU A 7 -4.724 1.506 -5.222 1.00 0.00 N ATOM 71 CA LEU A 7 -4.099 0.627 -6.204 1.00 0.00 C ATOM 72 C LEU A 7 -4.683 -0.783 -6.127 1.00 0.00 C ATOM 73 O LEU A 7 -4.909 -1.309 -5.037 1.00 0.00 O ATOM 74 CB LEU A 7 -2.585 0.574 -5.984 1.00 0.00 C ATOM 75 CG LEU A 7 -1.787 1.663 -6.704 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.351 1.692 -6.204 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.824 1.443 -8.209 1.00 0.00 C ATOM 0 H LEU A 7 -4.086 1.868 -4.513 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.303 1.032 -7.195 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.386 0.646 -4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.220 -0.399 -6.311 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.246 2.627 -6.485 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.201 2.473 -6.728 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.343 1.897 -5.134 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.119 0.727 -6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.252 2.227 -8.705 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.390 0.471 -8.445 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.857 1.473 -8.556 1.00 0.00 H new ATOM 89 N PRO A 8 -4.938 -1.417 -7.286 1.00 0.00 N ATOM 90 CA PRO A 8 -5.496 -2.769 -7.340 1.00 0.00 C ATOM 91 C PRO A 8 -4.444 -3.842 -7.083 1.00 0.00 C ATOM 92 O PRO A 8 -3.348 -3.797 -7.643 1.00 0.00 O ATOM 93 CB PRO A 8 -6.021 -2.866 -8.770 1.00 0.00 C ATOM 94 CG PRO A 8 -5.114 -1.985 -9.558 1.00 0.00 C ATOM 95 CD PRO A 8 -4.701 -0.866 -8.636 1.00 0.00 C ATOM 0 HA PRO A 8 -6.256 -2.932 -6.576 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.993 -3.893 -9.135 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.056 -2.532 -8.837 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.244 -2.539 -9.910 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.622 -1.594 -10.440 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.655 -0.595 -8.780 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.291 0.034 -8.810 1.00 0.00 H new ATOM 103 N LYS A 9 -4.783 -4.808 -6.235 1.00 0.00 N ATOM 104 CA LYS A 9 -3.865 -5.893 -5.905 1.00 0.00 C ATOM 105 C LYS A 9 -2.560 -5.349 -5.332 1.00 0.00 C ATOM 106 O LYS A 9 -1.497 -5.946 -5.508 1.00 0.00 O ATOM 107 CB LYS A 9 -3.577 -6.740 -7.146 1.00 0.00 C ATOM 108 CG LYS A 9 -4.680 -7.734 -7.473 1.00 0.00 C ATOM 109 CD LYS A 9 -4.572 -8.986 -6.619 1.00 0.00 C ATOM 110 CE LYS A 9 -5.524 -8.937 -5.434 1.00 0.00 C ATOM 111 NZ LYS A 9 -4.920 -9.534 -4.211 1.00 0.00 N ATOM 0 H LYS A 9 -5.686 -4.862 -5.764 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.339 -6.518 -5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.429 -6.079 -8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.643 -7.282 -6.997 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.652 -7.266 -7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.626 -8.006 -8.527 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.792 -9.863 -7.228 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.549 -9.096 -6.260 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.801 -7.902 -5.234 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.441 -9.470 -5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.601 -9.481 -3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.679 -10.529 -4.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.058 -9.009 -3.958 1.00 0.00 H new ATOM 125 N CYS A 10 -2.648 -4.213 -4.649 1.00 0.00 N ATOM 126 CA CYS A 10 -1.476 -3.587 -4.050 1.00 0.00 C ATOM 127 C CYS A 10 -0.911 -4.448 -2.926 1.00 0.00 C ATOM 128 O CYS A 10 0.285 -4.740 -2.895 1.00 0.00 O ATOM 129 CB CYS A 10 -1.835 -2.201 -3.513 1.00 0.00 C ATOM 130 SG CYS A 10 -0.496 -0.975 -3.656 1.00 0.00 S ATOM 0 H CYS A 10 -3.520 -3.707 -4.496 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.714 -3.487 -4.823 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.709 -1.831 -4.049 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.118 -2.292 -2.464 1.00 0.00 H new ATOM 0 HG CYS A 10 0.600 -1.570 -4.024 1.00 0.00 H new ATOM 135 N ALA A 11 -1.778 -4.851 -2.003 1.00 0.00 N ATOM 136 CA ALA A 11 -1.367 -5.678 -0.876 1.00 0.00 C ATOM 137 C ALA A 11 -0.716 -6.974 -1.350 1.00 0.00 C ATOM 138 O ALA A 11 -1.358 -7.802 -1.996 1.00 0.00 O ATOM 139 CB ALA A 11 -2.560 -5.982 0.018 1.00 0.00 C ATOM 0 H ALA A 11 -2.771 -4.618 -2.014 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.627 -5.121 -0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.238 -6.601 0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.979 -5.049 0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.318 -6.514 -0.556 1.00 0.00 H new ATOM 145 N ALA A 12 0.562 -7.140 -1.026 1.00 0.00 N ATOM 146 CA ALA A 12 1.301 -8.333 -1.418 1.00 0.00 C ATOM 147 C ALA A 12 1.286 -9.381 -0.309 1.00 0.00 C ATOM 148 O ALA A 12 1.374 -10.580 -0.575 1.00 0.00 O ATOM 149 CB ALA A 12 2.732 -7.970 -1.784 1.00 0.00 C ATOM 0 H ALA A 12 1.107 -6.463 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 12 0.811 -8.762 -2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.273 -8.871 -2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.727 -7.265 -2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.223 -7.514 -0.924 1.00 0.00 H new ATOM 155 N ALA A 13 1.174 -8.922 0.932 1.00 0.00 N ATOM 156 CA ALA A 13 1.147 -9.820 2.079 1.00 0.00 C ATOM 157 C ALA A 13 0.799 -9.069 3.358 1.00 0.00 C ATOM 158 O ALA A 13 1.303 -9.388 4.435 1.00 0.00 O ATOM 159 CB ALA A 13 2.486 -10.527 2.226 1.00 0.00 C ATOM 0 H ALA A 13 1.100 -7.933 1.169 1.00 0.00 H new ATOM 0 HA ALA A 13 0.371 -10.566 1.907 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.452 -11.195 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.693 -11.106 1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.274 -9.788 2.371 1.00 0.00 H new ATOM 165 N ALA A 14 -0.067 -8.069 3.235 1.00 0.00 N ATOM 166 CA ALA A 14 -0.485 -7.271 4.382 1.00 0.00 C ATOM 167 C ALA A 14 0.701 -6.541 5.004 1.00 0.00 C ATOM 168 O ALA A 14 1.008 -6.722 6.182 1.00 0.00 O ATOM 169 CB ALA A 14 -1.169 -8.153 5.416 1.00 0.00 C ATOM 0 H ALA A 14 -0.494 -7.791 2.351 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.196 -6.521 4.034 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.476 -7.545 6.267 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.046 -8.623 4.971 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.476 -8.924 5.752 1.00 0.00 H new ATOM 175 N ASN A 15 1.365 -5.713 4.203 1.00 0.00 N ATOM 176 CA ASN A 15 2.516 -4.952 4.674 1.00 0.00 C ATOM 177 C ASN A 15 2.450 -3.514 4.198 1.00 0.00 C ATOM 178 O ASN A 15 2.836 -3.189 3.074 1.00 0.00 O ATOM 179 CB ASN A 15 3.819 -5.605 4.207 1.00 0.00 C ATOM 180 CG ASN A 15 4.936 -5.455 5.220 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.359 -4.219 5.458 1.00 0.00 O flip ATOM 182 ND2 ASN A 15 5.414 -6.440 5.784 1.00 0.00 N flip ATOM 0 H ASN A 15 1.125 -5.552 3.225 1.00 0.00 H new ATOM 0 HA ASN A 15 2.495 -4.952 5.764 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.644 -6.664 4.018 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.127 -5.159 3.262 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.059 -7.372 5.571 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.165 -6.324 6.464 1.00 0.00 H new ATOM 189 N VAL A 16 1.963 -2.659 5.081 1.00 0.00 N ATOM 190 CA VAL A 16 1.832 -1.238 4.810 1.00 0.00 C ATOM 191 C VAL A 16 3.094 -0.679 4.153 1.00 0.00 C ATOM 192 O VAL A 16 3.019 0.067 3.177 1.00 0.00 O ATOM 193 CB VAL A 16 1.541 -0.495 6.127 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.097 0.925 6.115 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.046 -0.482 6.408 1.00 0.00 C ATOM 0 H VAL A 16 1.646 -2.933 6.011 1.00 0.00 H new ATOM 0 HA VAL A 16 1.006 -1.090 4.114 1.00 0.00 H new ATOM 0 HB VAL A 16 2.047 -1.034 6.927 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.869 1.413 7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.177 0.892 5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.642 1.487 5.299 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.144 0.047 7.342 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.473 0.023 5.593 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.318 -1.506 6.490 1.00 0.00 H new ATOM 205 N ALA A 17 4.254 -1.046 4.693 1.00 0.00 N ATOM 206 CA ALA A 17 5.526 -0.581 4.154 1.00 0.00 C ATOM 207 C ALA A 17 5.631 -0.891 2.666 1.00 0.00 C ATOM 208 O ALA A 17 5.945 -0.016 1.859 1.00 0.00 O ATOM 209 CB ALA A 17 6.685 -1.212 4.912 1.00 0.00 C ATOM 0 H ALA A 17 4.338 -1.662 5.501 1.00 0.00 H new ATOM 0 HA ALA A 17 5.575 0.501 4.280 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.628 -0.855 4.498 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.624 -0.937 5.965 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.634 -2.297 4.817 1.00 0.00 H new ATOM 215 N ALA A 18 5.354 -2.140 2.307 1.00 0.00 N ATOM 216 CA ALA A 18 5.405 -2.560 0.914 1.00 0.00 C ATOM 217 C ALA A 18 4.409 -1.767 0.073 1.00 0.00 C ATOM 218 O ALA A 18 4.558 -1.653 -1.144 1.00 0.00 O ATOM 219 CB ALA A 18 5.129 -4.051 0.800 1.00 0.00 C ATOM 0 H ALA A 18 5.092 -2.877 2.961 1.00 0.00 H new ATOM 0 HA ALA A 18 6.407 -2.361 0.533 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.171 -4.350 -0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.879 -4.604 1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.139 -4.269 1.200 1.00 0.00 H new ATOM 225 N HIS A 19 3.390 -1.221 0.733 1.00 0.00 N ATOM 226 CA HIS A 19 2.367 -0.437 0.051 1.00 0.00 C ATOM 227 C HIS A 19 2.752 1.045 -0.017 1.00 0.00 C ATOM 228 O HIS A 19 2.931 1.598 -1.097 1.00 0.00 O ATOM 229 CB HIS A 19 1.012 -0.613 0.752 1.00 0.00 C ATOM 230 CG HIS A 19 0.130 0.596 0.679 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.118 1.524 1.636 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.529 0.957 -0.475 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.930 2.470 1.069 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.144 2.087 -0.196 1.00 0.00 N flip ATOM 0 H HIS A 19 3.252 -1.308 1.740 1.00 0.00 H new ATOM 0 HA HIS A 19 2.285 -0.803 -0.972 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.490 -1.459 0.305 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.185 -0.862 1.799 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.539 0.424 -1.414 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.322 3.354 1.549 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.714 2.608 -0.863 1.00 0.00 H new ATOM 242 N MET A 20 2.864 1.687 1.140 1.00 0.00 N ATOM 243 CA MET A 20 3.210 3.107 1.196 1.00 0.00 C ATOM 244 C MET A 20 4.441 3.427 0.345 1.00 0.00 C ATOM 245 O MET A 20 4.634 4.570 -0.073 1.00 0.00 O ATOM 246 CB MET A 20 3.455 3.534 2.643 1.00 0.00 C ATOM 247 CG MET A 20 3.063 4.975 2.927 1.00 0.00 C ATOM 248 SD MET A 20 3.461 5.485 4.610 1.00 0.00 S ATOM 249 CE MET A 20 1.839 5.936 5.220 1.00 0.00 C ATOM 0 H MET A 20 2.721 1.251 2.051 1.00 0.00 H new ATOM 0 HA MET A 20 2.367 3.665 0.788 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.894 2.876 3.307 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.511 3.400 2.879 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.573 5.632 2.222 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.993 5.096 2.758 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.920 6.274 6.253 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.430 6.739 4.607 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.179 5.070 5.172 1.00 0.00 H new ATOM 259 N THR A 21 5.274 2.421 0.097 1.00 0.00 N ATOM 260 CA THR A 21 6.488 2.604 -0.696 1.00 0.00 C ATOM 261 C THR A 21 6.194 3.255 -2.050 1.00 0.00 C ATOM 262 O THR A 21 7.075 3.867 -2.653 1.00 0.00 O ATOM 263 CB THR A 21 7.187 1.260 -0.909 1.00 0.00 C ATOM 264 OG1 THR A 21 8.441 1.441 -1.543 1.00 0.00 O ATOM 265 CG2 THR A 21 6.384 0.292 -1.750 1.00 0.00 C ATOM 0 H THR A 21 5.131 1.469 0.434 1.00 0.00 H new ATOM 0 HA THR A 21 7.143 3.274 -0.139 1.00 0.00 H new ATOM 0 HB THR A 21 7.305 0.837 0.089 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.873 0.570 -1.669 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.938 -0.640 -1.861 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.430 0.091 -1.262 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.204 0.727 -2.733 1.00 0.00 H new ATOM 273 N HIS A 22 4.959 3.118 -2.526 1.00 0.00 N ATOM 274 CA HIS A 22 4.570 3.696 -3.813 1.00 0.00 C ATOM 275 C HIS A 22 3.332 4.563 -3.669 1.00 0.00 C ATOM 276 O HIS A 22 3.176 5.572 -4.356 1.00 0.00 O ATOM 277 CB HIS A 22 4.290 2.593 -4.837 1.00 0.00 C ATOM 278 CG HIS A 22 3.631 1.376 -4.259 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.192 0.120 -4.338 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.458 1.217 -3.585 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.403 -0.754 -3.744 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.346 -0.116 -3.277 1.00 0.00 N ATOM 0 H HIS A 22 4.213 2.615 -2.045 1.00 0.00 H new ATOM 0 HA HIS A 22 5.400 4.313 -4.159 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.656 2.997 -5.626 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.230 2.298 -5.303 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.749 1.994 -3.339 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.590 -1.814 -3.655 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.572 -0.544 -2.770 1.00 0.00 H new ATOM 291 N CYS A 23 2.448 4.144 -2.783 1.00 0.00 N ATOM 292 CA CYS A 23 1.205 4.845 -2.541 1.00 0.00 C ATOM 293 C CYS A 23 1.402 5.991 -1.553 1.00 0.00 C ATOM 294 O CYS A 23 1.374 5.788 -0.338 1.00 0.00 O ATOM 295 CB CYS A 23 0.186 3.852 -2.007 1.00 0.00 C ATOM 296 SG CYS A 23 -0.705 2.915 -3.298 1.00 0.00 S ATOM 0 H CYS A 23 2.573 3.308 -2.212 1.00 0.00 H new ATOM 0 HA CYS A 23 0.849 5.279 -3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.694 3.147 -1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.541 4.389 -1.398 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.586 2.138 -2.740 1.00 0.00 H new ATOM 301 N ALA A 24 1.600 7.194 -2.080 1.00 0.00 N ATOM 302 CA ALA A 24 1.800 8.371 -1.245 1.00 0.00 C ATOM 303 C ALA A 24 1.395 9.644 -1.984 1.00 0.00 C ATOM 304 O ALA A 24 2.222 10.519 -2.236 1.00 0.00 O ATOM 305 CB ALA A 24 3.252 8.457 -0.795 1.00 0.00 C ATOM 0 H ALA A 24 1.626 7.379 -3.083 1.00 0.00 H new ATOM 0 HA ALA A 24 1.163 8.276 -0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.388 9.341 -0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.509 7.566 -0.222 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.900 8.526 -1.669 1.00 0.00 H new ATOM 311 N LYS A 25 0.115 9.738 -2.328 1.00 0.00 N ATOM 312 CA LYS A 25 -0.402 10.903 -3.038 1.00 0.00 C ATOM 313 C LYS A 25 -1.805 11.255 -2.556 1.00 0.00 C ATOM 314 O LYS A 25 -2.669 10.353 -2.540 1.00 0.00 O ATOM 315 CB LYS A 25 -0.419 10.640 -4.546 1.00 0.00 C ATOM 316 CG LYS A 25 -0.112 11.873 -5.380 1.00 0.00 C ATOM 317 CD LYS A 25 0.662 11.516 -6.638 1.00 0.00 C ATOM 318 CE LYS A 25 -0.241 10.890 -7.689 1.00 0.00 C ATOM 319 NZ LYS A 25 0.455 9.818 -8.452 1.00 0.00 N ATOM 320 OXT LYS A 25 -2.029 12.430 -2.197 1.00 1.00 O ATOM 0 H LYS A 25 -0.583 9.022 -2.127 1.00 0.00 H new ATOM 0 HA LYS A 25 0.256 11.747 -2.830 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.309 9.863 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.399 10.255 -4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.043 12.370 -5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.465 12.581 -4.785 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.129 12.412 -7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.465 10.823 -6.388 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.126 10.476 -7.207 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.585 11.661 -8.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.195 9.417 -9.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.286 10.218 -8.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.761 9.069 -7.798 1.00 0.00 H new