USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 120 hydrogens (30 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 2 DBB HB2 : A 2 DBB CB : A 1 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBB H1 : A 2 DBB N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 2 DBB H : A 2 DBB N : A 1 CYS C :(H bumps) USER MOD NoAdj-H: A 4 DBB HB3 : A 4 DBB CB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 4 DBB H1 : A 4 DBB N : A 3 PHE C :(H bumps) USER MOD NoAdj-H: A 13 DBB HG2 : A 13 DBB CG : A 18 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DBB HB3 : A 13 DBB CB : A 18 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DBB H1 : A 13 DBB N : A 12 CYS C :(H bumps) USER MOD NoAdj-H: A 13 DBB H : A 13 DBB N : A 12 CYS C :(H bumps) USER MOD NoAdj-H: A 15 DBB HB2 : A 15 DBB CB : A 20 TEE SG :(H bumps) USER MOD NoAdj-H: A 15 DBB H1 : A 15 DBB N : A 14 LEU C :(H bumps) USER MOD NoAdj-H: A 15 DBB H : A 15 DBB N : A 14 LEU C :(H bumps) USER MOD NoAdj-H: A 16 DHA H2 : A 16 DHA N : A 15 DBB C :(H bumps) USER MOD NoAdj-H: A 20 TEE HN2 : A 20 TEE N : A 19 ILE C :(H bumps) USER MOD NoAdj-H: A 20 TEE HN1 : A 20 TEE N : A 19 ILE C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ -102:sc= 0.0377 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.428 8.385 -0.758 1.00 3.15 N ATOM 2 CA CYS A 1 2.174 7.729 -1.187 1.00 2.26 C ATOM 3 C CYS A 1 2.458 6.415 -1.909 1.00 1.98 C ATOM 4 O CYS A 1 3.496 6.272 -2.551 1.00 2.33 O ATOM 5 CB CYS A 1 1.385 8.677 -2.088 1.00 2.34 C ATOM 6 SG CYS A 1 -0.136 7.949 -2.712 1.00 1.91 S ATOM 0 H1 CYS A 1 3.574 8.224 0.259 1.00 3.15 H new ATOM 0 H2 CYS A 1 4.228 7.986 -1.290 1.00 3.15 H new ATOM 0 H3 CYS A 1 3.366 9.407 -0.941 1.00 3.15 H new ATOM 0 HA CYS A 1 1.582 7.496 -0.302 1.00 2.26 H new ATOM 0 HB2 CYS A 1 1.146 9.583 -1.532 1.00 2.34 H new ATOM 0 HB3 CYS A 1 2.011 8.975 -2.929 1.00 2.34 H new HETATM 13 N DBB A 2 1.577 5.419 -1.762 1.00 1.75 N HETATM 14 CA DBB A 2 0.339 5.536 -0.980 1.00 1.40 C HETATM 15 C DBB A 2 0.618 5.550 0.526 1.00 1.07 C HETATM 16 O DBB A 2 1.702 5.941 0.967 1.00 1.04 O HETATM 17 CB DBB A 2 -0.489 6.783 -1.378 1.00 1.37 C HETATM 18 CG DBB A 2 -1.714 6.373 -2.182 1.00 2.04 C HETATM 0 HG3 DBB A 2 -1.398 5.854 -3.087 1.00 2.04 H new HETATM 0 HG2 DBB A 2 -2.338 5.710 -1.582 1.00 2.04 H new HETATM 0 HG1 DBB A 2 -2.285 7.261 -2.454 1.00 2.04 H new HETATM 0 HB3 DBB A 2 -0.798 7.323 -0.483 1.00 1.37 H new HETATM 0 HA DBB A 2 -0.252 4.651 -1.214 1.00 1.40 H new ATOM 25 N PHE A 3 -0.332 5.051 1.303 1.00 0.92 N ATOM 26 CA PHE A 3 -0.165 4.944 2.745 1.00 0.68 C ATOM 27 C PHE A 3 0.918 3.922 3.088 1.00 0.63 C ATOM 28 O PHE A 3 0.709 2.719 2.947 1.00 0.81 O ATOM 29 CB PHE A 3 -1.489 4.549 3.405 1.00 0.75 C ATOM 30 CG PHE A 3 -1.435 4.518 4.909 1.00 0.72 C ATOM 31 CD1 PHE A 3 -0.906 5.582 5.620 1.00 0.68 C ATOM 32 CD2 PHE A 3 -1.914 3.424 5.609 1.00 0.92 C ATOM 33 CE1 PHE A 3 -0.856 5.556 7.000 1.00 0.82 C ATOM 34 CE2 PHE A 3 -1.867 3.391 6.989 1.00 1.03 C ATOM 35 CZ PHE A 3 -1.338 4.459 7.686 1.00 0.98 C ATOM 0 H PHE A 3 -1.230 4.713 0.957 1.00 0.92 H new ATOM 0 HA PHE A 3 0.144 5.917 3.127 1.00 0.68 H new ATOM 0 HB2 PHE A 3 -2.263 5.251 3.093 1.00 0.75 H new ATOM 0 HB3 PHE A 3 -1.786 3.565 3.041 1.00 0.75 H new ATOM 0 HD1 PHE A 3 -0.528 6.443 5.089 1.00 0.68 H new ATOM 0 HD2 PHE A 3 -2.330 2.586 5.069 1.00 0.92 H new ATOM 0 HE1 PHE A 3 -0.440 6.393 7.542 1.00 0.82 H new ATOM 0 HE2 PHE A 3 -2.244 2.531 7.522 1.00 1.03 H new ATOM 0 HZ PHE A 3 -1.301 4.436 8.765 1.00 0.98 H new HETATM 45 N DBB A 4 2.073 4.413 3.516 1.00 0.58 N HETATM 46 CA DBB A 4 3.191 3.559 3.897 1.00 0.66 C HETATM 47 C DBB A 4 4.518 4.283 3.654 1.00 0.86 C HETATM 48 O DBB A 4 4.529 5.485 3.386 1.00 1.45 O HETATM 49 CB DBB A 4 3.086 3.143 5.389 1.00 0.60 C HETATM 50 CG DBB A 4 2.775 4.344 6.269 1.00 1.01 C HETATM 0 HG3 DBB A 4 3.569 5.084 6.168 1.00 1.01 H new HETATM 0 HG2 DBB A 4 1.826 4.784 5.962 1.00 1.01 H new HETATM 0 HG1 DBB A 4 2.707 4.025 7.309 1.00 1.01 H new HETATM 0 HB2 DBB A 4 4.022 2.685 5.709 1.00 0.60 H new HETATM 0 HA DBB A 4 3.155 2.660 3.282 1.00 0.66 H new HETATM 0 H DBB A 4 2.248 5.348 3.148 1.00 0.58 H new ATOM 57 N LEU A 5 5.610 3.525 3.620 1.00 0.75 N ATOM 58 CA LEU A 5 6.931 4.069 3.305 1.00 0.89 C ATOM 59 C LEU A 5 8.031 2.985 3.219 1.00 0.83 C ATOM 60 O LEU A 5 8.947 3.128 2.410 1.00 1.18 O ATOM 61 CB LEU A 5 7.334 5.184 4.296 1.00 1.24 C ATOM 62 CG LEU A 5 7.354 4.813 5.783 1.00 1.68 C ATOM 63 CD1 LEU A 5 8.750 4.389 6.217 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.864 5.981 6.623 1.00 1.76 C ATOM 0 H LEU A 5 5.607 2.523 3.808 1.00 0.75 H new ATOM 0 HA LEU A 5 6.845 4.505 2.310 1.00 0.89 H new ATOM 0 HB2 LEU A 5 8.327 5.540 4.021 1.00 1.24 H new ATOM 0 HB3 LEU A 5 6.648 6.020 4.164 1.00 1.24 H new ATOM 0 HG LEU A 5 6.683 3.968 5.936 1.00 1.68 H new ATOM 0 HD11 LEU A 5 8.739 4.131 7.276 1.00 2.45 H new ATOM 0 HD12 LEU A 5 9.064 3.523 5.635 1.00 2.45 H new ATOM 0 HD13 LEU A 5 9.448 5.210 6.051 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.883 5.704 7.677 1.00 1.76 H new ATOM 0 HD22 LEU A 5 7.512 6.842 6.462 1.00 1.76 H new ATOM 0 HD23 LEU A 5 5.844 6.235 6.333 1.00 1.76 H new ATOM 76 N PRO A 6 8.004 1.898 4.038 1.00 0.96 N ATOM 77 CA PRO A 6 9.049 0.883 4.004 1.00 1.54 C ATOM 78 C PRO A 6 8.672 -0.312 3.134 1.00 2.01 C ATOM 79 O PRO A 6 7.789 -0.219 2.276 1.00 1.95 O ATOM 80 CB PRO A 6 9.138 0.479 5.475 1.00 2.00 C ATOM 81 CG PRO A 6 7.740 0.603 5.989 1.00 1.83 C ATOM 82 CD PRO A 6 7.015 1.572 5.083 1.00 1.07 C ATOM 0 HA PRO A 6 9.983 1.245 3.575 1.00 1.54 H new ATOM 0 HB2 PRO A 6 9.511 -0.539 5.584 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.820 1.129 6.023 1.00 2.00 H new ATOM 0 HG2 PRO A 6 7.243 -0.367 5.991 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.739 0.964 7.018 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.118 1.123 4.656 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.699 2.464 5.625 1.00 1.07 H new ATOM 90 N GLY A 7 9.341 -1.432 3.359 1.00 2.70 N ATOM 91 CA GLY A 7 9.059 -2.623 2.595 1.00 3.34 C ATOM 92 C GLY A 7 8.440 -3.708 3.446 1.00 4.03 C ATOM 93 O GLY A 7 7.217 -3.815 3.532 1.00 4.79 O ATOM 0 H GLY A 7 10.075 -1.535 4.059 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.385 -2.376 1.775 1.00 3.34 H new ATOM 0 HA3 GLY A 7 9.981 -2.994 2.149 1.00 3.34 H new ATOM 97 N GLY A 8 9.286 -4.510 4.080 1.00 4.04 N ATOM 98 CA GLY A 8 8.803 -5.614 4.890 1.00 4.78 C ATOM 99 C GLY A 8 8.069 -6.636 4.049 1.00 4.38 C ATOM 100 O GLY A 8 6.991 -7.106 4.420 1.00 4.63 O ATOM 0 H GLY A 8 10.301 -4.416 4.048 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.643 -6.092 5.395 1.00 4.78 H new ATOM 0 HA3 GLY A 8 8.139 -5.234 5.666 1.00 4.78 H new ATOM 104 N GLY A 9 8.576 -6.848 2.845 1.00 3.95 N ATOM 105 CA GLY A 9 7.889 -7.674 1.878 1.00 3.48 C ATOM 106 C GLY A 9 7.650 -6.915 0.594 1.00 2.20 C ATOM 107 O GLY A 9 8.458 -6.978 -0.336 1.00 2.33 O ATOM 0 H GLY A 9 9.460 -6.458 2.519 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.479 -8.567 1.673 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.937 -8.008 2.290 1.00 3.48 H new ATOM 111 N GLY A 10 6.629 -6.083 0.606 1.00 1.34 N ATOM 112 CA GLY A 10 6.388 -5.188 -0.499 1.00 0.67 C ATOM 113 C GLY A 10 6.410 -3.747 -0.038 1.00 0.58 C ATOM 114 O GLY A 10 7.432 -3.065 -0.155 1.00 0.84 O ATOM 0 H GLY A 10 5.956 -6.010 1.369 1.00 1.34 H new ATOM 0 HA2 GLY A 10 7.145 -5.340 -1.268 1.00 0.67 H new ATOM 0 HA3 GLY A 10 5.423 -5.415 -0.953 1.00 0.67 H new ATOM 118 N VAL A 11 5.321 -3.333 0.598 1.00 0.40 N ATOM 119 CA VAL A 11 5.213 -2.008 1.203 1.00 0.36 C ATOM 120 C VAL A 11 4.306 -2.049 2.404 1.00 0.46 C ATOM 121 O VAL A 11 3.534 -2.989 2.597 1.00 1.11 O ATOM 122 CB VAL A 11 4.644 -0.933 0.240 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.655 -0.548 -0.824 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.353 -1.417 -0.404 1.00 0.55 C ATOM 0 H VAL A 11 4.485 -3.907 0.710 1.00 0.40 H new ATOM 0 HA VAL A 11 6.233 -1.733 1.473 1.00 0.36 H new ATOM 0 HB VAL A 11 4.427 -0.044 0.832 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.222 0.207 -1.481 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.549 -0.145 -0.348 1.00 0.61 H new ATOM 0 HG13 VAL A 11 5.921 -1.429 -1.409 1.00 0.61 H new ATOM 0 HG21 VAL A 11 2.971 -0.648 -1.075 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.548 -2.328 -0.969 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.614 -1.622 0.371 1.00 0.55 H new ATOM 134 N CYS A 12 4.271 -0.929 3.069 1.00 0.33 N ATOM 135 CA CYS A 12 3.299 -0.670 4.089 1.00 0.28 C ATOM 136 C CYS A 12 1.949 -0.432 3.426 1.00 0.27 C ATOM 137 O CYS A 12 1.882 0.231 2.388 1.00 0.54 O ATOM 138 CB CYS A 12 3.774 0.556 4.847 1.00 0.38 C ATOM 139 SG CYS A 12 2.506 1.469 5.733 1.00 0.40 S ATOM 0 H CYS A 12 4.925 -0.162 2.915 1.00 0.33 H new ATOM 0 HA CYS A 12 3.187 -1.505 4.780 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.537 0.245 5.561 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.255 1.232 4.141 1.00 0.38 H new HETATM 144 N DBB A 13 0.906 -1.072 3.930 1.00 0.29 N HETATM 145 CA DBB A 13 -0.399 -0.967 3.300 1.00 0.29 C HETATM 146 C DBB A 13 -0.411 -1.686 1.957 1.00 0.29 C HETATM 147 O DBB A 13 -0.996 -1.201 0.993 1.00 0.29 O HETATM 148 CB DBB A 13 -1.531 -1.543 4.177 1.00 0.30 C HETATM 149 CG DBB A 13 -1.341 -1.147 5.634 1.00 0.42 C HETATM 0 HG3 DBB A 13 -0.387 -1.532 5.994 1.00 0.42 H new HETATM 0 HG1 DBB A 13 -2.151 -1.564 6.233 1.00 0.42 H new HETATM 0 HB2 DBB A 13 -1.548 -2.629 4.090 1.00 0.30 H new HETATM 0 HA DBB A 13 -0.581 0.099 3.160 1.00 0.29 H new ATOM 156 N LEU A 14 0.244 -2.834 1.895 1.00 0.32 N ATOM 157 CA LEU A 14 0.341 -3.589 0.668 1.00 0.35 C ATOM 158 C LEU A 14 -0.987 -4.265 0.323 1.00 0.30 C ATOM 159 O LEU A 14 -1.271 -5.372 0.777 1.00 0.38 O ATOM 160 CB LEU A 14 1.454 -4.627 0.806 1.00 0.45 C ATOM 161 CG LEU A 14 1.513 -5.660 -0.309 1.00 0.49 C ATOM 162 CD1 LEU A 14 1.915 -5.015 -1.625 1.00 0.51 C ATOM 163 CD2 LEU A 14 2.467 -6.788 0.050 1.00 0.63 C ATOM 0 H LEU A 14 0.718 -3.262 2.690 1.00 0.32 H new ATOM 0 HA LEU A 14 0.577 -2.906 -0.148 1.00 0.35 H new ATOM 0 HB2 LEU A 14 2.411 -4.107 0.850 1.00 0.45 H new ATOM 0 HB3 LEU A 14 1.329 -5.147 1.756 1.00 0.45 H new ATOM 0 HG LEU A 14 0.516 -6.083 -0.430 1.00 0.49 H new ATOM 0 HD11 LEU A 14 1.950 -5.774 -2.406 1.00 0.51 H new ATOM 0 HD12 LEU A 14 1.185 -4.251 -1.894 1.00 0.51 H new ATOM 0 HD13 LEU A 14 2.898 -4.557 -1.520 1.00 0.51 H new ATOM 0 HD21 LEU A 14 2.493 -7.515 -0.762 1.00 0.63 H new ATOM 0 HD22 LEU A 14 3.467 -6.383 0.207 1.00 0.63 H new ATOM 0 HD23 LEU A 14 2.126 -7.276 0.963 1.00 0.63 H new HETATM 175 N DBB A 15 -1.803 -3.582 -0.466 1.00 0.24 N HETATM 176 CA DBB A 15 -3.078 -4.133 -0.906 1.00 0.31 C HETATM 177 C DBB A 15 -4.236 -3.250 -0.473 1.00 0.21 C HETATM 178 O DBB A 15 -4.020 -2.155 0.052 1.00 0.20 O HETATM 179 CB DBB A 15 -3.106 -4.321 -2.439 1.00 0.52 C HETATM 180 CG DBB A 15 -2.440 -5.641 -2.786 1.00 1.08 C HETATM 0 HG3 DBB A 15 -1.408 -5.631 -2.435 1.00 1.08 H new HETATM 0 HG2 DBB A 15 -2.979 -6.458 -2.305 1.00 1.08 H new HETATM 0 HG1 DBB A 15 -2.455 -5.783 -3.867 1.00 1.08 H new HETATM 0 HB3 DBB A 15 -4.134 -4.311 -2.801 1.00 0.52 H new HETATM 0 HA DBB A 15 -3.188 -5.109 -0.434 1.00 0.31 H new HETATM 187 N DHA A 16 -5.456 -3.759 -0.657 1.00 0.22 N HETATM 188 CA DHA A 16 -6.578 -3.044 -0.302 1.00 0.26 C HETATM 189 CB DHA A 16 -7.547 -2.858 -1.206 1.00 0.40 C HETATM 190 C DHA A 16 -6.730 -2.511 1.000 1.00 0.25 C HETATM 191 O DHA A 16 -7.471 -1.549 1.204 1.00 0.30 O HETATM 0 HB2 DHA A 16 -8.441 -2.294 -0.939 1.00 0.40 H new HETATM 0 HB1 DHA A 16 -7.443 -3.270 -2.210 1.00 0.40 H new HETATM 0 H DHA A 16 -5.371 -4.140 -1.599 1.00 0.22 H new ATOM 195 N GLU A 17 -6.002 -3.082 1.952 1.00 0.25 N ATOM 196 CA GLU A 17 -6.016 -2.609 3.327 1.00 0.31 C ATOM 197 C GLU A 17 -5.564 -1.152 3.405 1.00 0.28 C ATOM 198 O GLU A 17 -6.015 -0.398 4.266 1.00 0.36 O ATOM 199 CB GLU A 17 -5.098 -3.480 4.190 1.00 0.38 C ATOM 200 CG GLU A 17 -5.173 -3.172 5.678 1.00 0.49 C ATOM 201 CD GLU A 17 -6.513 -3.534 6.293 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.372 -4.083 5.571 1.00 2.36 O ATOM 203 OE2 GLU A 17 -6.727 -3.250 7.490 1.00 1.79 O ATOM 0 H GLU A 17 -5.389 -3.882 1.792 1.00 0.25 H new ATOM 0 HA GLU A 17 -7.038 -2.677 3.701 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.355 -4.528 4.033 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.069 -3.350 3.854 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.383 -3.716 6.196 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.983 -2.110 5.833 1.00 0.49 H new ATOM 210 N CYS A 18 -4.679 -0.758 2.496 1.00 0.21 N ATOM 211 CA CYS A 18 -4.174 0.605 2.480 1.00 0.22 C ATOM 212 C CYS A 18 -4.000 1.125 1.057 1.00 0.24 C ATOM 213 O CYS A 18 -4.744 1.996 0.602 1.00 0.30 O ATOM 214 CB CYS A 18 -2.816 0.686 3.157 1.00 0.23 C ATOM 215 SG CYS A 18 -2.649 -0.229 4.703 1.00 0.27 S ATOM 0 H CYS A 18 -4.300 -1.361 1.766 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.909 1.210 3.011 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -2.062 0.323 2.459 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.591 1.735 3.352 1.00 0.23 H new ATOM 220 N ILE A 19 -2.858 0.766 0.466 1.00 0.26 N ATOM 221 CA ILE A 19 -2.415 1.357 -0.784 1.00 0.34 C ATOM 222 C ILE A 19 -3.301 0.912 -1.951 1.00 0.40 C ATOM 223 O ILE A 19 -3.513 1.657 -2.909 1.00 0.56 O ATOM 224 CB ILE A 19 -0.918 1.021 -1.062 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.179 2.231 -1.638 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.756 -0.185 -1.984 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.610 2.603 -3.033 1.00 1.88 C ATOM 0 H ILE A 19 -2.223 0.062 0.843 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.506 2.439 -0.690 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.473 0.762 -0.101 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.334 3.086 -0.980 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.891 2.023 -1.642 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.304 -0.379 -2.147 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.218 -1.059 -1.525 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.238 0.020 -2.940 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.041 3.469 -3.371 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.429 1.765 -3.706 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.673 2.845 -3.033 1.00 1.88 H new HETATM 239 N TEE A 20 -3.817 -0.304 -1.852 1.00 0.49 N HETATM 240 CB TEE A 20 -4.084 -1.875 -3.631 1.00 0.68 C HETATM 241 CA TEE A 20 -4.581 -0.804 -2.866 1.00 0.60 C HETATM 242 SG TEE A 20 -2.824 -3.157 -3.793 1.00 0.89 S HETATM 0 HB2 TEE A 20 -4.741 -1.972 -4.496 1.00 0.68 H new HETATM 0 HA TEE A 20 -5.562 -0.380 -3.080 1.00 0.60 H new TER 246 TEE A 20