USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 250 hydrogens (6 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 34 HSL H2 : A 34 HSL N : A 33 VAL C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HE2:sc= -0.421 K(o=-0.42,f=-3.1!) USER MOD Single : A 8 ASN : amide:sc= -0.0317 X(o=-0.032,f=-0.021) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.17) USER MOD Single : A 16 ASN : amide:sc= -0.303 K(o=-0.3,f=-13!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0414) USER MOD Single : A 32 GLN : amide:sc= -1.05 K(o=-1.1,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.043 4.951 -12.234 1.00 2.15 N ATOM 2 CA ALA A 1 0.765 4.294 -11.877 1.00 1.72 C ATOM 3 C ALA A 1 0.789 3.858 -10.440 1.00 1.26 C ATOM 4 O ALA A 1 1.767 3.410 -9.843 1.00 1.25 O ATOM 5 CB ALA A 1 0.507 3.106 -12.789 1.00 2.03 C ATOM 0 H1 ALA A 1 2.014 5.248 -13.230 1.00 2.15 H new ATOM 0 H2 ALA A 1 2.186 5.784 -11.628 1.00 2.15 H new ATOM 0 H3 ALA A 1 2.828 4.283 -12.095 1.00 2.15 H new ATOM 0 HA ALA A 1 -0.045 5.011 -12.009 1.00 1.72 H new ATOM 0 HB1 ALA A 1 -0.436 2.634 -12.514 1.00 2.03 H new ATOM 0 HB2 ALA A 1 0.454 3.446 -13.823 1.00 2.03 H new ATOM 0 HB3 ALA A 1 1.318 2.385 -12.685 1.00 2.03 H new ATOM 13 N CYS A 2 -0.379 3.992 -9.820 1.00 1.05 N ATOM 14 CA CYS A 2 -0.535 3.676 -8.405 1.00 0.76 C ATOM 15 C CYS A 2 -0.706 2.189 -8.225 1.00 0.64 C ATOM 16 O CYS A 2 -1.231 1.419 -9.034 1.00 0.82 O ATOM 17 CB CYS A 2 -1.745 4.407 -7.824 1.00 0.94 C ATOM 18 SG CYS A 2 -3.351 3.741 -8.376 1.00 0.92 S ATOM 0 H CYS A 2 -1.232 4.317 -10.276 1.00 1.05 H new ATOM 0 HA CYS A 2 0.361 4.003 -7.877 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.698 4.358 -6.736 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.686 5.460 -8.099 1.00 0.94 H new ATOM 23 N GLY A 3 -0.199 1.733 -7.082 1.00 0.51 N ATOM 24 CA GLY A 3 -0.394 0.357 -6.664 1.00 0.60 C ATOM 25 C GLY A 3 -1.816 0.117 -6.204 1.00 0.51 C ATOM 26 O GLY A 3 -2.490 1.052 -5.755 1.00 0.55 O ATOM 0 H GLY A 3 0.348 2.299 -6.433 1.00 0.51 H new ATOM 0 HA2 GLY A 3 -0.159 -0.313 -7.491 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.297 0.119 -5.855 1.00 0.60 H new ATOM 30 N ILE A 4 -2.274 -1.121 -6.314 1.00 0.46 N ATOM 31 CA ILE A 4 -3.659 -1.464 -6.008 1.00 0.44 C ATOM 32 C ILE A 4 -3.793 -2.118 -4.652 1.00 0.39 C ATOM 33 O ILE A 4 -2.878 -2.524 -3.933 1.00 0.41 O ATOM 34 CB ILE A 4 -4.252 -2.399 -7.078 1.00 0.46 C ATOM 35 CG1 ILE A 4 -3.341 -3.609 -7.269 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.451 -1.645 -8.389 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.845 -4.596 -8.297 1.00 0.75 C ATOM 0 H ILE A 4 -1.704 -1.911 -6.615 1.00 0.46 H new ATOM 0 HA ILE A 4 -4.213 -0.525 -5.999 1.00 0.44 H new ATOM 0 HB ILE A 4 -5.228 -2.753 -6.746 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -2.351 -3.263 -7.566 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -3.227 -4.121 -6.313 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.871 -2.319 -9.136 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -5.133 -0.810 -8.229 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.491 -1.266 -8.740 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -3.145 -5.428 -8.377 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.822 -4.972 -7.992 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.932 -4.101 -9.264 1.00 0.75 H new ATOM 49 N LEU A 5 -5.078 -2.272 -4.317 1.00 0.45 N ATOM 50 CA LEU A 5 -5.567 -2.668 -2.987 1.00 0.57 C ATOM 51 C LEU A 5 -5.034 -4.001 -2.508 1.00 0.54 C ATOM 52 O LEU A 5 -5.321 -4.523 -1.429 1.00 0.78 O ATOM 53 CB LEU A 5 -7.097 -2.736 -3.007 1.00 0.72 C ATOM 54 CG LEU A 5 -7.694 -3.814 -3.924 1.00 0.75 C ATOM 55 CD1 LEU A 5 -9.123 -4.119 -3.525 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.648 -3.388 -5.385 1.00 1.25 C ATOM 0 H LEU A 5 -5.834 -2.120 -4.985 1.00 0.45 H new ATOM 0 HA LEU A 5 -5.204 -1.910 -2.293 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.450 -2.911 -1.991 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.483 -1.765 -3.316 1.00 0.72 H new ATOM 0 HG LEU A 5 -7.089 -4.714 -3.810 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.530 -4.885 -4.186 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -9.145 -4.478 -2.496 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.724 -3.214 -3.606 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -8.078 -4.173 -6.007 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -8.220 -2.469 -5.514 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.613 -3.216 -5.682 1.00 1.25 H new ATOM 68 N HIS A 6 -4.233 -4.630 -3.356 1.00 0.45 N ATOM 69 CA HIS A 6 -3.584 -5.889 -2.994 1.00 0.63 C ATOM 70 C HIS A 6 -2.343 -6.094 -3.820 1.00 0.57 C ATOM 71 O HIS A 6 -2.060 -7.103 -4.466 1.00 0.79 O ATOM 72 CB HIS A 6 -4.537 -7.087 -3.140 1.00 0.86 C ATOM 73 CG HIS A 6 -5.104 -7.267 -4.515 1.00 0.90 C ATOM 74 ND1 HIS A 6 -4.374 -7.758 -5.574 1.00 1.09 N ATOM 75 CD2 HIS A 6 -6.337 -7.003 -5.005 1.00 0.95 C ATOM 76 CE1 HIS A 6 -5.130 -7.784 -6.651 1.00 1.23 C ATOM 77 NE2 HIS A 6 -6.328 -7.335 -6.333 1.00 1.17 N ATOM 0 H HIS A 6 -4.016 -4.295 -4.294 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.302 -5.825 -1.943 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -4.004 -7.995 -2.859 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.359 -6.969 -2.434 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -3.399 -8.055 -5.531 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -7.174 -6.604 -4.451 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.821 -8.117 -7.631 1.00 1.23 H new ATOM 86 N ASP A 7 -1.527 -5.052 -3.832 1.00 0.37 N ATOM 87 CA ASP A 7 -0.230 -5.123 -4.495 1.00 0.33 C ATOM 88 C ASP A 7 0.842 -5.370 -3.457 1.00 0.31 C ATOM 89 O ASP A 7 0.638 -5.644 -2.271 1.00 0.44 O ATOM 90 CB ASP A 7 0.037 -3.844 -5.291 1.00 0.39 C ATOM 91 CG ASP A 7 1.060 -4.069 -6.391 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.270 -3.926 -6.115 1.00 0.97 O ATOM 93 OD2 ASP A 7 0.662 -4.367 -7.529 1.00 0.96 O ATOM 0 H ASP A 7 -1.735 -4.154 -3.395 1.00 0.37 H new ATOM 0 HA ASP A 7 -0.223 -5.949 -5.206 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.895 -3.487 -5.729 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.392 -3.064 -4.618 1.00 0.39 H new ATOM 98 N ASN A 8 2.080 -5.292 -3.925 1.00 0.37 N ATOM 99 CA ASN A 8 3.248 -5.598 -3.103 1.00 0.39 C ATOM 100 C ASN A 8 4.049 -4.343 -2.881 1.00 0.41 C ATOM 101 O ASN A 8 4.394 -3.550 -3.759 1.00 0.57 O ATOM 102 CB ASN A 8 4.113 -6.667 -3.787 1.00 0.55 C ATOM 103 CG ASN A 8 5.387 -6.990 -3.020 1.00 1.40 C ATOM 104 OD1 ASN A 8 5.393 -7.853 -2.143 1.00 2.09 O ATOM 105 ND2 ASN A 8 6.477 -6.318 -3.358 1.00 2.19 N ATOM 0 H ASN A 8 2.305 -5.016 -4.881 1.00 0.37 H new ATOM 0 HA ASN A 8 2.917 -5.987 -2.140 1.00 0.39 H new ATOM 0 HB2 ASN A 8 3.527 -7.578 -3.905 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.376 -6.326 -4.788 1.00 0.55 H new ATOM 0 HD21 ASN A 8 7.361 -6.509 -2.886 1.00 2.19 H new ATOM 0 HD22 ASN A 8 6.433 -5.609 -4.090 1.00 2.19 H new ATOM 112 N CYS A 9 4.391 -4.128 -1.613 1.00 0.34 N ATOM 113 CA CYS A 9 5.138 -2.935 -1.217 1.00 0.41 C ATOM 114 C CYS A 9 5.460 -2.978 0.250 1.00 0.44 C ATOM 115 O CYS A 9 4.811 -3.556 1.122 1.00 0.62 O ATOM 116 CB CYS A 9 4.340 -1.667 -1.542 1.00 0.59 C ATOM 117 SG CYS A 9 2.641 -1.675 -0.882 1.00 1.11 S ATOM 0 H CYS A 9 4.165 -4.760 -0.845 1.00 0.34 H new ATOM 0 HA CYS A 9 6.071 -2.915 -1.780 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.871 -0.803 -1.142 1.00 0.59 H new ATOM 0 HB3 CYS A 9 4.298 -1.543 -2.624 1.00 0.59 H new ATOM 122 N VAL A 10 6.574 -2.326 0.553 1.00 0.51 N ATOM 123 CA VAL A 10 7.031 -2.152 1.924 1.00 0.66 C ATOM 124 C VAL A 10 6.368 -0.924 2.505 1.00 0.62 C ATOM 125 O VAL A 10 5.922 0.028 1.859 1.00 0.93 O ATOM 126 CB VAL A 10 8.574 -2.013 1.981 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.040 -0.778 1.219 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.070 -1.979 3.421 1.00 1.52 C ATOM 0 H VAL A 10 7.186 -1.903 -0.145 1.00 0.51 H new ATOM 0 HA VAL A 10 6.758 -3.031 2.509 1.00 0.66 H new ATOM 0 HB VAL A 10 9.004 -2.891 1.498 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.126 -0.704 1.275 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.735 -0.858 0.176 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.593 0.112 1.661 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.156 -1.881 3.430 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.625 -1.130 3.939 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.785 -2.902 3.926 1.00 1.52 H new ATOM 138 N TYR A 11 6.270 -0.940 3.831 1.00 0.92 N ATOM 139 CA TYR A 11 5.630 0.145 4.568 1.00 1.15 C ATOM 140 C TYR A 11 6.512 1.371 4.542 1.00 1.00 C ATOM 141 O TYR A 11 7.248 1.758 5.452 1.00 1.61 O ATOM 142 CB TYR A 11 5.352 -0.277 6.018 1.00 1.97 C ATOM 143 CG TYR A 11 4.260 0.531 6.701 1.00 2.55 C ATOM 144 CD1 TYR A 11 4.403 1.903 6.882 1.00 2.90 C ATOM 145 CD2 TYR A 11 3.100 -0.073 7.175 1.00 3.30 C ATOM 146 CE1 TYR A 11 3.425 2.649 7.514 1.00 3.82 C ATOM 147 CE2 TYR A 11 2.114 0.665 7.806 1.00 4.26 C ATOM 148 CZ TYR A 11 2.235 1.999 7.931 1.00 4.46 C ATOM 149 OH TYR A 11 1.305 2.764 8.611 1.00 5.54 O ATOM 0 H TYR A 11 6.626 -1.694 4.418 1.00 0.92 H new ATOM 0 HA TYR A 11 4.678 0.379 4.091 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.072 -1.330 6.031 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.272 -0.185 6.595 1.00 1.97 H new ATOM 0 HD1 TYR A 11 5.295 2.395 6.522 1.00 2.90 H new ATOM 0 HD2 TYR A 11 2.966 -1.137 7.048 1.00 3.30 H new ATOM 0 HE1 TYR A 11 3.564 3.706 7.687 1.00 3.82 H new ATOM 0 HE2 TYR A 11 1.241 0.166 8.201 1.00 4.26 H new ATOM 0 HH TYR A 11 0.532 2.209 8.844 1.00 5.54 H new ATOM 159 N VAL A 12 6.459 2.030 3.393 1.00 0.59 N ATOM 160 CA VAL A 12 7.125 3.311 3.206 1.00 0.92 C ATOM 161 C VAL A 12 6.121 4.318 2.689 1.00 0.73 C ATOM 162 O VAL A 12 5.735 4.425 1.526 1.00 1.16 O ATOM 163 CB VAL A 12 8.345 3.201 2.252 1.00 1.65 C ATOM 164 CG1 VAL A 12 7.945 2.645 0.891 1.00 2.26 C ATOM 165 CG2 VAL A 12 9.038 4.551 2.107 1.00 2.45 C ATOM 0 H VAL A 12 5.957 1.695 2.570 1.00 0.59 H new ATOM 0 HA VAL A 12 7.515 3.643 4.168 1.00 0.92 H new ATOM 0 HB VAL A 12 9.050 2.498 2.696 1.00 1.65 H new ATOM 0 HG11 VAL A 12 8.825 2.583 0.251 1.00 2.26 H new ATOM 0 HG12 VAL A 12 7.516 1.651 1.016 1.00 2.26 H new ATOM 0 HG13 VAL A 12 7.208 3.303 0.431 1.00 2.26 H new ATOM 0 HG21 VAL A 12 9.890 4.452 1.435 1.00 2.45 H new ATOM 0 HG22 VAL A 12 8.336 5.278 1.699 1.00 2.45 H new ATOM 0 HG23 VAL A 12 9.384 4.889 3.084 1.00 2.45 H new ATOM 175 N PRO A 13 5.605 5.141 3.626 1.00 1.01 N ATOM 176 CA PRO A 13 4.567 6.133 3.319 1.00 1.29 C ATOM 177 C PRO A 13 5.048 7.187 2.355 1.00 1.09 C ATOM 178 O PRO A 13 4.406 7.638 1.401 1.00 1.07 O ATOM 179 CB PRO A 13 4.234 6.754 4.681 1.00 2.06 C ATOM 180 CG PRO A 13 5.414 6.469 5.544 1.00 2.35 C ATOM 181 CD PRO A 13 5.987 5.167 5.053 1.00 1.71 C ATOM 0 HA PRO A 13 3.706 5.677 2.832 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.062 7.827 4.592 1.00 2.06 H new ATOM 0 HB3 PRO A 13 3.327 6.319 5.100 1.00 2.06 H new ATOM 0 HG2 PRO A 13 6.150 7.270 5.474 1.00 2.35 H new ATOM 0 HG3 PRO A 13 5.122 6.396 6.592 1.00 2.35 H new ATOM 0 HD2 PRO A 13 7.069 5.131 5.180 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.574 4.316 5.595 1.00 1.71 H new ATOM 189 N ALA A 14 6.298 7.597 2.599 1.00 1.33 N ATOM 190 CA ALA A 14 6.950 8.651 1.821 1.00 1.64 C ATOM 191 C ALA A 14 6.942 8.321 0.353 1.00 1.58 C ATOM 192 O ALA A 14 6.867 9.132 -0.568 1.00 1.81 O ATOM 193 CB ALA A 14 8.374 8.862 2.306 1.00 2.17 C ATOM 0 H ALA A 14 6.882 7.208 3.339 1.00 1.33 H new ATOM 0 HA ALA A 14 6.389 9.574 1.965 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.846 9.649 1.718 1.00 2.17 H new ATOM 0 HB2 ALA A 14 8.361 9.152 3.357 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.938 7.936 2.192 1.00 2.17 H new ATOM 199 N GLN A 15 7.017 7.020 0.102 1.00 1.44 N ATOM 200 CA GLN A 15 7.017 6.499 -1.256 1.00 1.44 C ATOM 201 C GLN A 15 5.958 5.445 -1.404 1.00 1.09 C ATOM 202 O GLN A 15 6.121 4.325 -1.892 1.00 1.16 O ATOM 203 CB GLN A 15 8.392 5.931 -1.625 1.00 1.84 C ATOM 204 CG GLN A 15 9.420 6.997 -1.970 1.00 2.46 C ATOM 205 CD GLN A 15 9.073 7.750 -3.241 1.00 2.98 C ATOM 206 OE1 GLN A 15 8.376 8.759 -3.207 1.00 3.41 O ATOM 207 NE2 GLN A 15 9.564 7.269 -4.373 1.00 3.57 N ATOM 0 H GLN A 15 7.079 6.304 0.826 1.00 1.44 H new ATOM 0 HA GLN A 15 6.797 7.320 -1.939 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.765 5.335 -0.792 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.281 5.257 -2.474 1.00 1.84 H new ATOM 0 HG2 GLN A 15 9.498 7.703 -1.143 1.00 2.46 H new ATOM 0 HG3 GLN A 15 10.398 6.530 -2.084 1.00 2.46 H new ATOM 0 HE21 GLN A 15 10.140 6.427 -4.362 1.00 3.57 H new ATOM 0 HE22 GLN A 15 9.366 7.740 -5.256 1.00 3.57 H new ATOM 216 N ASN A 16 4.766 5.808 -0.921 1.00 0.85 N ATOM 217 CA ASN A 16 3.574 4.980 -1.110 1.00 0.74 C ATOM 218 C ASN A 16 3.216 4.980 -2.577 1.00 0.63 C ATOM 219 O ASN A 16 2.766 5.942 -3.205 1.00 0.65 O ATOM 220 CB ASN A 16 2.398 5.506 -0.270 1.00 0.93 C ATOM 221 CG ASN A 16 1.159 4.617 -0.344 1.00 0.87 C ATOM 222 OD1 ASN A 16 0.917 3.933 -1.338 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.359 4.621 0.716 1.00 1.28 N ATOM 0 H ASN A 16 4.602 6.668 -0.398 1.00 0.85 H new ATOM 0 HA ASN A 16 3.784 3.963 -0.778 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.713 5.593 0.770 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.138 6.509 -0.609 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.484 4.046 0.721 1.00 1.28 H new ATOM 0 HD22 ASN A 16 0.587 5.199 1.525 1.00 1.28 H new ATOM 230 N PRO A 17 3.429 3.815 -3.212 1.00 0.65 N ATOM 231 CA PRO A 17 3.236 3.661 -4.654 1.00 0.61 C ATOM 232 C PRO A 17 1.791 3.492 -5.033 1.00 0.60 C ATOM 233 O PRO A 17 1.318 3.652 -6.156 1.00 0.86 O ATOM 234 CB PRO A 17 4.025 2.394 -4.970 1.00 0.79 C ATOM 235 CG PRO A 17 3.938 1.577 -3.726 1.00 0.94 C ATOM 236 CD PRO A 17 3.870 2.553 -2.579 1.00 0.84 C ATOM 0 HA PRO A 17 3.564 4.541 -5.207 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.600 1.864 -5.823 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.060 2.624 -5.222 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.056 0.936 -3.743 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.805 0.924 -3.629 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.167 2.223 -1.814 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.839 2.667 -2.093 1.00 0.84 H new ATOM 244 N CYS A 18 1.013 3.155 -4.015 1.00 0.52 N ATOM 245 CA CYS A 18 -0.395 2.832 -4.188 1.00 0.52 C ATOM 246 C CYS A 18 -1.215 4.080 -4.302 1.00 0.44 C ATOM 247 O CYS A 18 -0.864 5.216 -3.968 1.00 0.49 O ATOM 248 CB CYS A 18 -0.894 1.984 -3.023 1.00 0.71 C ATOM 249 SG CYS A 18 -0.138 0.334 -2.951 1.00 1.03 S ATOM 0 H CYS A 18 1.338 3.098 -3.050 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.501 2.261 -5.110 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.692 2.509 -2.089 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.976 1.876 -3.100 1.00 0.71 H new ATOM 254 N CYS A 19 -2.417 3.866 -4.839 1.00 0.43 N ATOM 255 CA CYS A 19 -3.403 4.937 -4.955 1.00 0.44 C ATOM 256 C CYS A 19 -3.755 5.444 -3.583 1.00 0.40 C ATOM 257 O CYS A 19 -3.793 4.775 -2.548 1.00 0.41 O ATOM 258 CB CYS A 19 -4.658 4.454 -5.688 1.00 0.56 C ATOM 259 SG CYS A 19 -4.723 4.920 -7.455 1.00 1.12 S ATOM 0 H CYS A 19 -2.729 2.964 -5.199 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.971 5.749 -5.540 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.716 3.368 -5.608 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.537 4.858 -5.185 1.00 0.56 H new ATOM 264 N ARG A 20 -4.030 6.742 -3.567 1.00 0.50 N ATOM 265 CA ARG A 20 -4.272 7.471 -2.327 1.00 0.57 C ATOM 266 C ARG A 20 -5.557 7.007 -1.708 1.00 0.49 C ATOM 267 O ARG A 20 -6.695 7.165 -2.163 1.00 0.63 O ATOM 268 CB ARG A 20 -4.283 8.978 -2.590 1.00 0.81 C ATOM 269 CG ARG A 20 -2.922 9.505 -3.002 1.00 1.60 C ATOM 270 CD ARG A 20 -2.974 10.961 -3.426 1.00 2.27 C ATOM 271 NE ARG A 20 -1.647 11.459 -3.777 1.00 2.90 N ATOM 272 CZ ARG A 20 -1.348 12.026 -4.941 1.00 3.86 C ATOM 273 NH1 ARG A 20 -2.275 12.158 -5.881 1.00 4.34 N ATOM 274 NH2 ARG A 20 -0.115 12.453 -5.168 1.00 4.72 N ATOM 0 H ARG A 20 -4.092 7.317 -4.407 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.465 7.268 -1.623 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.008 9.202 -3.373 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -4.614 9.498 -1.691 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -2.225 9.395 -2.171 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -2.535 8.903 -3.824 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -3.643 11.070 -4.280 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -3.389 11.563 -2.617 1.00 2.27 H new ATOM 0 HE ARG A 20 -0.903 11.366 -3.085 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -3.224 11.823 -5.712 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -2.039 12.594 -6.772 1.00 4.34 H new ATOM 0 HH21 ARG A 20 0.602 12.346 -4.450 1.00 4.72 H new ATOM 0 HH22 ARG A 20 0.118 12.889 -6.060 1.00 4.72 H new ATOM 288 N GLY A 21 -5.358 6.363 -0.569 1.00 0.42 N ATOM 289 CA GLY A 21 -6.435 5.687 0.119 1.00 0.43 C ATOM 290 C GLY A 21 -6.080 4.242 0.379 1.00 0.40 C ATOM 291 O GLY A 21 -6.811 3.524 1.060 1.00 0.55 O ATOM 0 H GLY A 21 -4.453 6.297 -0.103 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.643 6.191 1.063 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.345 5.741 -0.478 1.00 0.43 H new ATOM 295 N LEU A 22 -4.952 3.816 -0.185 1.00 0.31 N ATOM 296 CA LEU A 22 -4.449 2.466 0.008 1.00 0.33 C ATOM 297 C LEU A 22 -3.230 2.520 0.889 1.00 0.39 C ATOM 298 O LEU A 22 -2.378 3.417 0.893 1.00 0.50 O ATOM 299 CB LEU A 22 -4.110 1.827 -1.342 1.00 0.38 C ATOM 300 CG LEU A 22 -5.243 1.843 -2.374 1.00 0.48 C ATOM 301 CD1 LEU A 22 -4.784 1.233 -3.684 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.465 1.105 -1.852 1.00 1.15 C ATOM 0 H LEU A 22 -4.366 4.397 -0.785 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.214 1.855 0.487 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.248 2.344 -1.764 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.810 0.793 -1.171 1.00 0.38 H new ATOM 0 HG LEU A 22 -5.519 2.883 -2.551 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -5.604 1.254 -4.402 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -3.943 1.804 -4.076 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -4.475 0.201 -3.516 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.254 1.131 -2.603 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.201 0.069 -1.639 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -6.817 1.585 -0.939 1.00 1.15 H new ATOM 314 N GLN A 23 -3.125 1.487 1.711 1.00 0.43 N ATOM 315 CA GLN A 23 -2.064 1.398 2.702 1.00 0.54 C ATOM 316 C GLN A 23 -1.116 0.284 2.352 1.00 0.41 C ATOM 317 O GLN A 23 -1.425 -0.890 2.132 1.00 0.42 O ATOM 318 CB GLN A 23 -2.655 1.173 4.097 1.00 0.76 C ATOM 319 CG GLN A 23 -1.611 0.907 5.172 1.00 1.45 C ATOM 320 CD GLN A 23 -2.224 0.730 6.545 1.00 2.11 C ATOM 321 OE1 GLN A 23 -2.608 -0.375 6.929 1.00 2.66 O ATOM 322 NE2 GLN A 23 -2.310 1.813 7.299 1.00 2.84 N ATOM 0 H GLN A 23 -3.766 0.694 1.711 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.512 2.338 2.706 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.239 2.049 4.380 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -3.345 0.330 4.057 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -1.046 0.012 4.912 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.902 1.735 5.198 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -1.980 2.710 6.943 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -2.706 1.751 8.237 1.00 2.84 H new ATOM 331 N CYS A 24 0.149 0.679 2.279 1.00 0.46 N ATOM 332 CA CYS A 24 1.244 -0.264 2.096 1.00 0.44 C ATOM 333 C CYS A 24 1.733 -0.734 3.434 1.00 0.40 C ATOM 334 O CYS A 24 2.450 -0.095 4.205 1.00 0.57 O ATOM 335 CB CYS A 24 2.402 0.374 1.323 1.00 0.61 C ATOM 336 SG CYS A 24 2.236 0.276 -0.486 1.00 1.14 S ATOM 0 H CYS A 24 0.443 1.654 2.344 1.00 0.46 H new ATOM 0 HA CYS A 24 0.872 -1.110 1.518 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.484 1.422 1.613 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.332 -0.112 1.618 1.00 0.61 H new ATOM 341 N ARG A 25 1.302 -1.943 3.762 1.00 0.35 N ATOM 342 CA ARG A 25 1.755 -2.616 4.969 1.00 0.45 C ATOM 343 C ARG A 25 2.945 -3.459 4.625 1.00 0.43 C ATOM 344 O ARG A 25 3.321 -3.726 3.485 1.00 0.56 O ATOM 345 CB ARG A 25 0.643 -3.467 5.575 1.00 0.57 C ATOM 346 CG ARG A 25 -0.311 -2.678 6.455 1.00 1.37 C ATOM 347 CD ARG A 25 -1.395 -3.572 7.031 1.00 1.70 C ATOM 348 NE ARG A 25 -0.845 -4.781 7.642 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.587 -5.792 8.081 1.00 2.97 C ATOM 350 NH1 ARG A 25 -2.911 -5.708 8.060 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.009 -6.880 8.566 1.00 3.76 N ATOM 0 H ARG A 25 0.636 -2.480 3.206 1.00 0.35 H new ATOM 0 HA ARG A 25 2.033 -1.873 5.717 1.00 0.45 H new ATOM 0 HB2 ARG A 25 0.078 -3.938 4.771 1.00 0.57 H new ATOM 0 HB3 ARG A 25 1.089 -4.269 6.164 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.244 -2.207 7.266 1.00 1.37 H new ATOM 0 HG3 ARG A 25 -0.768 -1.877 5.874 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -1.964 -3.016 7.776 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -2.092 -3.851 6.241 1.00 1.70 H new ATOM 0 HE ARG A 25 0.168 -4.853 7.737 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -3.363 -4.865 7.706 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -3.477 -6.486 8.398 1.00 3.32 H new ATOM 0 HH21 ARG A 25 0.008 -6.944 8.603 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.581 -7.655 8.902 1.00 3.76 H new ATOM 365 N TYR A 26 3.593 -3.929 5.689 1.00 0.57 N ATOM 366 CA TYR A 26 4.850 -4.673 5.578 1.00 0.66 C ATOM 367 C TYR A 26 4.693 -5.855 4.658 1.00 0.54 C ATOM 368 O TYR A 26 4.319 -6.984 4.980 1.00 0.68 O ATOM 369 CB TYR A 26 5.319 -5.136 6.961 1.00 0.94 C ATOM 370 CG TYR A 26 5.744 -4.003 7.873 1.00 1.57 C ATOM 371 CD1 TYR A 26 4.805 -3.293 8.612 1.00 2.25 C ATOM 372 CD2 TYR A 26 7.080 -3.642 7.991 1.00 2.34 C ATOM 373 CE1 TYR A 26 5.186 -2.257 9.444 1.00 3.35 C ATOM 374 CE2 TYR A 26 7.468 -2.608 8.821 1.00 3.40 C ATOM 375 CZ TYR A 26 6.528 -1.923 9.548 1.00 3.83 C ATOM 376 OH TYR A 26 6.908 -0.882 10.369 1.00 5.02 O ATOM 0 H TYR A 26 3.266 -3.807 6.647 1.00 0.57 H new ATOM 0 HA TYR A 26 5.603 -4.008 5.156 1.00 0.66 H new ATOM 0 HB2 TYR A 26 4.514 -5.693 7.440 1.00 0.94 H new ATOM 0 HB3 TYR A 26 6.155 -5.825 6.839 1.00 0.94 H new ATOM 0 HD1 TYR A 26 3.760 -3.555 8.535 1.00 2.25 H new ATOM 0 HD2 TYR A 26 7.827 -4.178 7.425 1.00 2.34 H new ATOM 0 HE1 TYR A 26 4.444 -1.712 10.009 1.00 3.35 H new ATOM 0 HE2 TYR A 26 8.511 -2.339 8.897 1.00 3.40 H new ATOM 0 HH TYR A 26 7.881 -0.775 10.333 1.00 5.02 H new ATOM 386 N GLY A 27 4.979 -5.573 3.394 1.00 0.43 N ATOM 387 CA GLY A 27 4.957 -6.597 2.376 1.00 0.42 C ATOM 388 C GLY A 27 3.890 -6.358 1.328 1.00 0.34 C ATOM 389 O GLY A 27 4.129 -6.557 0.134 1.00 0.39 O ATOM 0 H GLY A 27 5.228 -4.643 3.056 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.932 -6.643 1.891 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.789 -7.566 2.845 1.00 0.42 H new ATOM 393 N LYS A 28 2.728 -5.882 1.756 1.00 0.32 N ATOM 394 CA LYS A 28 1.578 -5.826 0.865 1.00 0.38 C ATOM 395 C LYS A 28 0.793 -4.562 1.056 1.00 0.29 C ATOM 396 O LYS A 28 0.635 -3.943 2.113 1.00 0.28 O ATOM 397 CB LYS A 28 0.665 -7.040 1.074 1.00 0.60 C ATOM 398 CG LYS A 28 0.120 -7.176 2.487 1.00 0.68 C ATOM 399 CD LYS A 28 -0.973 -8.229 2.557 1.00 1.17 C ATOM 400 CE LYS A 28 -1.478 -8.422 3.976 1.00 1.65 C ATOM 401 NZ LYS A 28 -0.471 -9.088 4.844 1.00 2.20 N ATOM 0 H LYS A 28 2.558 -5.534 2.700 1.00 0.32 H new ATOM 0 HA LYS A 28 1.961 -5.840 -0.155 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.172 -6.975 0.379 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.219 -7.944 0.822 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.929 -7.442 3.167 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.274 -6.216 2.821 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.802 -7.936 1.913 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -0.591 -9.176 2.175 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -1.739 -7.453 4.402 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -2.390 -9.018 3.957 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -0.908 -9.337 5.754 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -0.127 -9.952 4.377 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 0.327 -8.442 5.008 1.00 2.20 H new ATOM 415 N CYS A 29 0.241 -4.150 -0.073 1.00 0.32 N ATOM 416 CA CYS A 29 -0.641 -3.001 -0.151 1.00 0.33 C ATOM 417 C CYS A 29 -2.054 -3.493 -0.054 1.00 0.34 C ATOM 418 O CYS A 29 -2.504 -4.488 -0.625 1.00 0.52 O ATOM 419 CB CYS A 29 -0.428 -2.272 -1.479 1.00 0.48 C ATOM 420 SG CYS A 29 -1.293 -0.679 -1.628 1.00 0.95 S ATOM 0 H CYS A 29 0.395 -4.610 -0.970 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.430 -2.304 0.660 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.640 -2.103 -1.616 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.754 -2.923 -2.290 1.00 0.48 H new ATOM 425 N LEU A 30 -2.826 -2.766 0.738 1.00 0.32 N ATOM 426 CA LEU A 30 -4.225 -3.097 0.948 1.00 0.38 C ATOM 427 C LEU A 30 -5.045 -1.841 1.021 1.00 0.33 C ATOM 428 O LEU A 30 -4.624 -0.715 1.301 1.00 0.45 O ATOM 429 CB LEU A 30 -4.395 -3.953 2.214 1.00 0.53 C ATOM 430 CG LEU A 30 -3.676 -3.461 3.482 1.00 0.82 C ATOM 431 CD1 LEU A 30 -4.401 -2.276 4.111 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.553 -4.599 4.484 1.00 1.19 C ATOM 0 H LEU A 30 -2.506 -1.942 1.246 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.581 -3.687 0.103 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -5.460 -4.028 2.434 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -4.044 -4.961 1.993 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.679 -3.125 3.196 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -3.866 -1.954 5.004 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -4.442 -1.454 3.397 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -5.414 -2.572 4.382 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.043 -4.242 5.379 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.547 -4.957 4.752 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -2.981 -5.414 4.041 1.00 1.19 H new ATOM 444 N VAL A 31 -6.327 -2.033 0.734 1.00 0.44 N ATOM 445 CA VAL A 31 -7.292 -0.945 0.784 1.00 0.51 C ATOM 446 C VAL A 31 -7.532 -0.567 2.219 1.00 0.58 C ATOM 447 O VAL A 31 -7.920 -1.322 3.118 1.00 0.86 O ATOM 448 CB VAL A 31 -8.626 -1.312 0.084 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.251 -2.558 0.694 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.602 -0.142 0.129 1.00 1.54 C ATOM 0 H VAL A 31 -6.721 -2.934 0.464 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.878 -0.095 0.241 1.00 0.51 H new ATOM 0 HB VAL A 31 -8.400 -1.531 -0.960 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.184 -2.786 0.179 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -8.564 -3.398 0.589 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.453 -2.384 1.751 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.530 -0.423 -0.368 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -9.811 0.118 1.167 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -9.164 0.717 -0.379 1.00 1.54 H new ATOM 460 N GLN A 32 -7.250 0.700 2.477 1.00 0.61 N ATOM 461 CA GLN A 32 -7.400 1.264 3.804 1.00 0.89 C ATOM 462 C GLN A 32 -8.789 1.817 3.947 1.00 1.12 C ATOM 463 O GLN A 32 -9.353 2.578 3.156 1.00 1.44 O ATOM 464 CB GLN A 32 -6.349 2.348 4.046 1.00 1.14 C ATOM 465 CG GLN A 32 -6.349 2.894 5.464 1.00 1.54 C ATOM 466 CD GLN A 32 -5.284 3.949 5.685 1.00 2.11 C ATOM 467 OE1 GLN A 32 -4.220 3.928 5.060 1.00 2.63 O ATOM 468 NE2 GLN A 32 -5.560 4.882 6.579 1.00 2.71 N ATOM 0 H GLN A 32 -6.913 1.360 1.776 1.00 0.61 H new ATOM 0 HA GLN A 32 -7.248 0.486 4.552 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.363 1.941 3.823 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -6.520 3.169 3.350 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -7.328 3.320 5.685 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -6.193 2.074 6.165 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -6.451 4.865 7.075 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -4.882 5.619 6.773 1.00 2.71 H new ATOM 477 N VAL A 33 -9.410 1.393 5.037 1.00 1.59 N ATOM 478 CA VAL A 33 -10.774 1.795 5.351 1.00 2.06 C ATOM 479 C VAL A 33 -10.779 3.184 5.937 1.00 2.56 C ATOM 480 O VAL A 33 -10.010 3.607 6.807 1.00 3.36 O ATOM 481 CB VAL A 33 -11.456 0.807 6.330 1.00 2.90 C ATOM 482 CG1 VAL A 33 -11.599 -0.568 5.692 1.00 3.48 C ATOM 483 CG2 VAL A 33 -10.688 0.711 7.642 1.00 3.45 C ATOM 0 H VAL A 33 -8.989 0.767 5.723 1.00 1.59 H new ATOM 0 HA VAL A 33 -11.343 1.786 4.422 1.00 2.06 H new ATOM 0 HB VAL A 33 -12.452 1.191 6.552 1.00 2.90 H new ATOM 0 HG11 VAL A 33 -12.080 -1.247 6.396 1.00 3.48 H new ATOM 0 HG12 VAL A 33 -12.206 -0.489 4.790 1.00 3.48 H new ATOM 0 HG13 VAL A 33 -10.613 -0.953 5.433 1.00 3.48 H new ATOM 0 HG21 VAL A 33 -11.191 0.010 8.308 1.00 3.45 H new ATOM 0 HG22 VAL A 33 -9.675 0.361 7.446 1.00 3.45 H new ATOM 0 HG23 VAL A 33 -10.648 1.693 8.113 1.00 3.45 H new HETATM 493 N HSL A 34 -11.707 3.975 5.415 1.00 2.62 N HETATM 494 CA HSL A 34 -11.837 5.452 5.958 1.00 3.49 C HETATM 495 C HSL A 34 -13.248 5.998 6.156 1.00 3.98 C HETATM 496 O HSL A 34 -14.160 5.352 6.686 1.00 4.33 O HETATM 497 CB HSL A 34 -11.212 6.289 4.870 1.00 4.03 C HETATM 498 CG HSL A 34 -11.938 7.604 4.772 1.00 4.92 C HETATM 499 OD HSL A 34 -13.245 7.425 5.580 1.00 4.86 O HETATM 0 HG3 HSL A 34 -11.334 8.415 5.179 1.00 4.92 H new HETATM 0 HG2 HSL A 34 -12.152 7.856 3.733 1.00 4.92 H new HETATM 0 HB3 HSL A 34 -10.157 6.459 5.087 1.00 4.03 H new HETATM 0 HB2 HSL A 34 -11.261 5.762 3.917 1.00 4.03 H new HETATM 0 HA HSL A 34 -11.384 5.476 6.949 1.00 3.49 H new HETATM 0 H HSL A 34 -12.545 3.430 5.213 1.00 2.62 H new TER 506 HSL A 34