USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=2 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 HD1:sc= -1.03 K(o=-1,f=-0.52) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 16 ASN : amide:sc= 0.126 K(o=0.13,f=-3.7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.551 K(o=-0.55,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.465 2.996 -11.929 1.00 2.15 N ATOM 2 CA ALA A 1 2.657 1.910 -11.336 1.00 1.72 C ATOM 3 C ALA A 1 2.088 2.341 -10.015 1.00 1.26 C ATOM 4 O ALA A 1 2.738 2.629 -9.006 1.00 1.25 O ATOM 5 CB ALA A 1 3.499 0.655 -11.156 1.00 2.03 C ATOM 0 H1 ALA A 1 3.851 2.682 -12.842 1.00 2.15 H new ATOM 0 H2 ALA A 1 2.866 3.834 -12.076 1.00 2.15 H new ATOM 0 H3 ALA A 1 4.247 3.237 -11.287 1.00 2.15 H new ATOM 0 HA ALA A 1 1.835 1.685 -12.016 1.00 1.72 H new ATOM 0 HB1 ALA A 1 2.887 -0.134 -10.718 1.00 2.03 H new ATOM 0 HB2 ALA A 1 3.875 0.327 -12.125 1.00 2.03 H new ATOM 0 HB3 ALA A 1 4.339 0.872 -10.496 1.00 2.03 H new ATOM 13 N CYS A 2 0.767 2.424 -10.007 1.00 1.05 N ATOM 14 CA CYS A 2 0.032 2.755 -8.800 1.00 0.76 C ATOM 15 C CYS A 2 -0.254 1.485 -8.043 1.00 0.64 C ATOM 16 O CYS A 2 -0.801 0.477 -8.500 1.00 0.82 O ATOM 17 CB CYS A 2 -1.269 3.482 -9.145 1.00 0.94 C ATOM 18 SG CYS A 2 -2.021 4.372 -7.743 1.00 0.92 S ATOM 0 H CYS A 2 0.181 2.266 -10.827 1.00 1.05 H new ATOM 0 HA CYS A 2 0.630 3.422 -8.179 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.073 4.192 -9.949 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.987 2.757 -9.528 1.00 0.94 H new ATOM 23 N GLY A 3 0.175 1.515 -6.788 1.00 0.51 N ATOM 24 CA GLY A 3 -0.019 0.389 -5.897 1.00 0.60 C ATOM 25 C GLY A 3 -1.483 0.150 -5.601 1.00 0.51 C ATOM 26 O GLY A 3 -2.210 1.079 -5.236 1.00 0.55 O ATOM 0 H GLY A 3 0.659 2.309 -6.368 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.412 -0.507 -6.345 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.516 0.568 -4.964 1.00 0.60 H new ATOM 30 N ILE A 4 -1.912 -1.088 -5.773 1.00 0.46 N ATOM 31 CA ILE A 4 -3.306 -1.450 -5.590 1.00 0.44 C ATOM 32 C ILE A 4 -3.460 -2.352 -4.395 1.00 0.39 C ATOM 33 O ILE A 4 -2.550 -2.926 -3.790 1.00 0.41 O ATOM 34 CB ILE A 4 -3.882 -2.142 -6.845 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.980 -3.301 -7.279 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.052 -1.129 -7.973 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.487 -4.044 -8.496 1.00 0.75 C ATOM 0 H ILE A 4 -1.309 -1.865 -6.041 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.865 -0.529 -5.423 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.863 -2.552 -6.603 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.983 -2.914 -7.490 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.881 -4.003 -6.451 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.459 -1.628 -8.852 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.735 -0.341 -7.655 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.084 -0.692 -8.219 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.797 -4.850 -8.744 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.471 -4.461 -8.284 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.559 -3.356 -9.339 1.00 0.75 H new ATOM 49 N LEU A 5 -4.736 -2.511 -4.043 1.00 0.45 N ATOM 50 CA LEU A 5 -5.170 -3.182 -2.811 1.00 0.57 C ATOM 51 C LEU A 5 -4.702 -4.617 -2.720 1.00 0.54 C ATOM 52 O LEU A 5 -4.886 -5.364 -1.761 1.00 0.78 O ATOM 53 CB LEU A 5 -6.696 -3.139 -2.700 1.00 0.72 C ATOM 54 CG LEU A 5 -7.460 -3.698 -3.903 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.710 -4.437 -3.452 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.837 -2.583 -4.866 1.00 1.25 C ATOM 0 H LEU A 5 -5.512 -2.173 -4.613 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.711 -2.639 -1.985 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.994 -3.696 -1.812 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.003 -2.104 -2.546 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.805 -4.401 -4.418 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.237 -4.826 -4.323 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.429 -5.264 -2.800 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.362 -3.752 -2.909 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -8.379 -3.002 -5.714 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -8.469 -1.858 -4.354 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.933 -2.089 -5.222 1.00 1.25 H new ATOM 68 N HIS A 6 -4.063 -5.063 -3.793 1.00 0.45 N ATOM 69 CA HIS A 6 -3.483 -6.400 -3.835 1.00 0.63 C ATOM 70 C HIS A 6 -2.208 -6.372 -4.637 1.00 0.57 C ATOM 71 O HIS A 6 -1.920 -7.114 -5.575 1.00 0.79 O ATOM 72 CB HIS A 6 -4.472 -7.441 -4.394 1.00 0.86 C ATOM 73 CG HIS A 6 -5.040 -7.115 -5.743 1.00 0.90 C ATOM 74 ND1 HIS A 6 -4.471 -7.527 -6.928 1.00 1.09 N ATOM 75 CD2 HIS A 6 -6.144 -6.415 -6.084 1.00 0.95 C ATOM 76 CE1 HIS A 6 -5.204 -7.093 -7.937 1.00 1.23 C ATOM 77 NE2 HIS A 6 -6.223 -6.414 -7.449 1.00 1.17 N ATOM 0 H HIS A 6 -3.933 -4.519 -4.646 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.255 -6.706 -2.814 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.967 -8.405 -4.452 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.295 -7.554 -3.688 1.00 0.86 H new ATOM 0 HD2 HIS A 6 -6.837 -5.943 -5.403 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -5.003 -7.265 -8.984 1.00 1.23 H new ATOM 0 HE2 HIS A 6 -6.952 -5.961 -8.000 1.00 1.17 H new ATOM 86 N ASP A 7 -1.374 -5.408 -4.264 1.00 0.37 N ATOM 87 CA ASP A 7 -0.022 -5.312 -4.805 1.00 0.33 C ATOM 88 C ASP A 7 0.942 -5.418 -3.658 1.00 0.31 C ATOM 89 O ASP A 7 0.644 -5.309 -2.468 1.00 0.44 O ATOM 90 CB ASP A 7 0.181 -3.999 -5.568 1.00 0.39 C ATOM 91 CG ASP A 7 1.302 -4.095 -6.590 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.485 -4.119 -6.194 1.00 0.97 O ATOM 93 OD2 ASP A 7 0.997 -4.161 -7.800 1.00 0.96 O ATOM 0 H ASP A 7 -1.610 -4.681 -3.589 1.00 0.37 H new ATOM 0 HA ASP A 7 0.148 -6.119 -5.518 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.746 -3.727 -6.073 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.404 -3.201 -4.860 1.00 0.39 H new ATOM 98 N ASN A 8 2.199 -5.646 -4.015 1.00 0.37 N ATOM 99 CA ASN A 8 3.232 -5.938 -3.030 1.00 0.39 C ATOM 100 C ASN A 8 4.166 -4.770 -2.901 1.00 0.41 C ATOM 101 O ASN A 8 4.804 -4.254 -3.825 1.00 0.57 O ATOM 102 CB ASN A 8 3.999 -7.199 -3.418 1.00 0.55 C ATOM 103 CG ASN A 8 3.141 -8.455 -3.352 1.00 1.40 C ATOM 104 OD1 ASN A 8 2.205 -8.549 -2.557 1.00 2.09 O ATOM 105 ND2 ASN A 8 3.452 -9.429 -4.192 1.00 2.19 N ATOM 0 H ASN A 8 2.528 -5.634 -4.980 1.00 0.37 H new ATOM 0 HA ASN A 8 2.757 -6.112 -2.065 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.390 -7.084 -4.429 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.857 -7.315 -2.756 1.00 0.55 H new ATOM 0 HD21 ASN A 8 2.909 -10.293 -4.195 1.00 2.19 H new ATOM 0 HD22 ASN A 8 4.234 -9.316 -4.837 1.00 2.19 H new ATOM 112 N CYS A 9 4.284 -4.318 -1.653 1.00 0.34 N ATOM 113 CA CYS A 9 5.031 -3.102 -1.332 1.00 0.41 C ATOM 114 C CYS A 9 5.344 -3.060 0.143 1.00 0.44 C ATOM 115 O CYS A 9 4.731 -3.656 1.028 1.00 0.62 O ATOM 116 CB CYS A 9 4.220 -1.866 -1.740 1.00 0.59 C ATOM 117 SG CYS A 9 2.515 -1.850 -1.091 1.00 1.11 S ATOM 0 H CYS A 9 3.869 -4.779 -0.843 1.00 0.34 H new ATOM 0 HA CYS A 9 5.969 -3.105 -1.887 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.739 -0.973 -1.392 1.00 0.59 H new ATOM 0 HB3 CYS A 9 4.184 -1.810 -2.828 1.00 0.59 H new ATOM 122 N VAL A 10 6.393 -2.304 0.451 1.00 0.51 N ATOM 123 CA VAL A 10 6.859 -2.148 1.828 1.00 0.66 C ATOM 124 C VAL A 10 6.318 -0.871 2.419 1.00 0.62 C ATOM 125 O VAL A 10 6.013 0.147 1.796 1.00 0.93 O ATOM 126 CB VAL A 10 8.404 -2.155 1.921 1.00 0.93 C ATOM 127 CG1 VAL A 10 8.946 -3.540 1.605 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.010 -1.119 0.983 1.00 1.52 C ATOM 0 H VAL A 10 6.940 -1.787 -0.237 1.00 0.51 H new ATOM 0 HA VAL A 10 6.487 -3.001 2.396 1.00 0.66 H new ATOM 0 HB VAL A 10 8.686 -1.894 2.941 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.034 -3.530 1.674 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.544 -4.260 2.318 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.650 -3.825 0.596 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.096 -1.144 1.067 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.720 -1.344 -0.043 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.648 -0.127 1.253 1.00 1.52 H new ATOM 138 N TYR A 11 6.191 -0.920 3.745 1.00 0.92 N ATOM 139 CA TYR A 11 5.609 0.178 4.514 1.00 1.15 C ATOM 140 C TYR A 11 6.592 1.315 4.636 1.00 1.00 C ATOM 141 O TYR A 11 7.286 1.576 5.621 1.00 1.61 O ATOM 142 CB TYR A 11 5.166 -0.311 5.902 1.00 1.97 C ATOM 143 CG TYR A 11 4.457 0.743 6.736 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.211 1.241 6.364 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.035 1.237 7.897 1.00 2.90 C ATOM 146 CE1 TYR A 11 2.568 2.203 7.126 1.00 4.26 C ATOM 147 CE2 TYR A 11 4.399 2.195 8.663 1.00 3.82 C ATOM 148 CZ TYR A 11 3.151 2.678 8.255 1.00 4.46 C ATOM 149 OH TYR A 11 2.529 3.625 9.042 1.00 5.54 O ATOM 0 H TYR A 11 6.486 -1.715 4.312 1.00 0.92 H new ATOM 0 HA TYR A 11 4.729 0.543 3.985 1.00 1.15 H new ATOM 0 HB2 TYR A 11 4.503 -1.167 5.779 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.042 -0.662 6.448 1.00 1.97 H new ATOM 0 HD1 TYR A 11 2.738 0.871 5.466 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.000 0.866 8.208 1.00 2.90 H new ATOM 0 HE1 TYR A 11 1.601 2.575 6.821 1.00 4.26 H new ATOM 0 HE2 TYR A 11 4.860 2.567 9.566 1.00 3.82 H new ATOM 0 HH TYR A 11 3.101 3.840 9.808 1.00 5.54 H new ATOM 159 N VAL A 12 6.677 2.046 3.534 1.00 0.59 N ATOM 160 CA VAL A 12 7.452 3.277 3.468 1.00 0.92 C ATOM 161 C VAL A 12 6.532 4.386 3.028 1.00 0.73 C ATOM 162 O VAL A 12 6.146 4.591 1.881 1.00 1.16 O ATOM 163 CB VAL A 12 8.644 3.165 2.488 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.429 4.468 2.429 1.00 2.26 C ATOM 165 CG2 VAL A 12 9.556 2.012 2.878 1.00 2.45 C ATOM 0 H VAL A 12 6.211 1.803 2.660 1.00 0.59 H new ATOM 0 HA VAL A 12 7.869 3.481 4.454 1.00 0.92 H new ATOM 0 HB VAL A 12 8.242 2.966 1.495 1.00 1.65 H new ATOM 0 HG11 VAL A 12 10.261 4.360 1.733 1.00 2.26 H new ATOM 0 HG12 VAL A 12 8.775 5.272 2.092 1.00 2.26 H new ATOM 0 HG13 VAL A 12 9.814 4.706 3.420 1.00 2.26 H new ATOM 0 HG21 VAL A 12 10.387 1.952 2.175 1.00 2.45 H new ATOM 0 HG22 VAL A 12 9.942 2.178 3.884 1.00 2.45 H new ATOM 0 HG23 VAL A 12 8.993 1.079 2.855 1.00 2.45 H new ATOM 175 N PRO A 13 6.128 5.198 4.030 1.00 1.01 N ATOM 176 CA PRO A 13 5.106 6.247 3.869 1.00 1.29 C ATOM 177 C PRO A 13 5.389 7.198 2.733 1.00 1.09 C ATOM 178 O PRO A 13 4.607 7.484 1.822 1.00 1.07 O ATOM 179 CB PRO A 13 5.142 6.994 5.203 1.00 2.06 C ATOM 180 CG PRO A 13 5.684 6.011 6.177 1.00 2.35 C ATOM 181 CD PRO A 13 6.650 5.154 5.410 1.00 1.71 C ATOM 0 HA PRO A 13 4.137 5.811 3.624 1.00 1.29 H new ATOM 0 HB2 PRO A 13 5.774 7.880 5.143 1.00 2.06 H new ATOM 0 HB3 PRO A 13 4.147 7.331 5.494 1.00 2.06 H new ATOM 0 HG2 PRO A 13 6.183 6.516 7.004 1.00 2.35 H new ATOM 0 HG3 PRO A 13 4.885 5.408 6.608 1.00 2.35 H new ATOM 0 HD2 PRO A 13 7.666 5.544 5.468 1.00 1.71 H new ATOM 0 HD3 PRO A 13 6.677 4.135 5.797 1.00 1.71 H new ATOM 189 N ALA A 14 6.610 7.731 2.768 1.00 1.33 N ATOM 190 CA ALA A 14 7.045 8.734 1.794 1.00 1.64 C ATOM 191 C ALA A 14 7.055 8.175 0.395 1.00 1.58 C ATOM 192 O ALA A 14 7.034 8.838 -0.645 1.00 1.81 O ATOM 193 CB ALA A 14 8.422 9.261 2.158 1.00 2.17 C ATOM 0 H ALA A 14 7.317 7.485 3.461 1.00 1.33 H new ATOM 0 HA ALA A 14 6.330 9.556 1.821 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.732 10.006 1.425 1.00 2.17 H new ATOM 0 HB2 ALA A 14 8.387 9.718 3.147 1.00 2.17 H new ATOM 0 HB3 ALA A 14 9.137 8.438 2.164 1.00 2.17 H new ATOM 199 N GLN A 15 7.078 6.849 0.338 1.00 1.44 N ATOM 200 CA GLN A 15 7.143 6.149 -0.932 1.00 1.44 C ATOM 201 C GLN A 15 6.018 5.150 -1.025 1.00 1.09 C ATOM 202 O GLN A 15 6.081 4.038 -1.546 1.00 1.16 O ATOM 203 CB GLN A 15 8.506 5.467 -1.090 1.00 1.84 C ATOM 204 CG GLN A 15 8.699 4.782 -2.435 1.00 2.46 C ATOM 205 CD GLN A 15 10.101 4.238 -2.626 1.00 2.98 C ATOM 206 OE1 GLN A 15 11.074 4.795 -2.113 1.00 3.41 O ATOM 207 NE2 GLN A 15 10.213 3.140 -3.359 1.00 3.57 N ATOM 0 H GLN A 15 7.053 6.241 1.156 1.00 1.44 H new ATOM 0 HA GLN A 15 7.030 6.866 -1.745 1.00 1.44 H new ATOM 0 HB2 GLN A 15 9.291 6.211 -0.956 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.627 4.729 -0.297 1.00 1.84 H new ATOM 0 HG2 GLN A 15 7.983 3.966 -2.527 1.00 2.46 H new ATOM 0 HG3 GLN A 15 8.478 5.491 -3.233 1.00 2.46 H new ATOM 0 HE21 GLN A 15 9.382 2.711 -3.765 1.00 3.57 H new ATOM 0 HE22 GLN A 15 11.131 2.724 -3.517 1.00 3.57 H new ATOM 216 N ASN A 16 4.884 5.566 -0.458 1.00 0.85 N ATOM 217 CA ASN A 16 3.646 4.796 -0.568 1.00 0.74 C ATOM 218 C ASN A 16 3.142 4.912 -1.988 1.00 0.63 C ATOM 219 O ASN A 16 2.623 5.914 -2.491 1.00 0.65 O ATOM 220 CB ASN A 16 2.599 5.305 0.437 1.00 0.93 C ATOM 221 CG ASN A 16 1.336 4.456 0.473 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.276 3.434 1.161 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.306 4.894 -0.235 1.00 1.28 N ATOM 0 H ASN A 16 4.798 6.428 0.080 1.00 0.85 H new ATOM 0 HA ASN A 16 3.834 3.749 -0.332 1.00 0.74 H new ATOM 0 HB2 ASN A 16 3.042 5.327 1.433 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.332 6.331 0.184 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.576 4.381 -0.223 1.00 1.28 H new ATOM 0 HD22 ASN A 16 0.395 5.744 -0.792 1.00 1.28 H new ATOM 230 N PRO A 17 3.304 3.805 -2.738 1.00 0.65 N ATOM 231 CA PRO A 17 3.065 3.772 -4.189 1.00 0.61 C ATOM 232 C PRO A 17 1.612 3.628 -4.545 1.00 0.60 C ATOM 233 O PRO A 17 1.128 3.728 -5.673 1.00 0.86 O ATOM 234 CB PRO A 17 3.825 2.522 -4.614 1.00 0.79 C ATOM 235 CG PRO A 17 3.662 1.602 -3.454 1.00 0.94 C ATOM 236 CD PRO A 17 3.726 2.479 -2.231 1.00 0.84 C ATOM 0 HA PRO A 17 3.380 4.695 -4.675 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.412 2.093 -5.527 1.00 0.79 H new ATOM 0 HB3 PRO A 17 4.875 2.738 -4.810 1.00 0.79 H new ATOM 0 HG2 PRO A 17 2.712 1.070 -3.506 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.449 0.848 -3.438 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.063 2.120 -1.444 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.731 2.511 -1.811 1.00 0.84 H new ATOM 244 N CYS A 18 0.842 3.384 -3.500 1.00 0.52 N ATOM 245 CA CYS A 18 -0.557 3.026 -3.644 1.00 0.52 C ATOM 246 C CYS A 18 -1.397 4.235 -3.910 1.00 0.44 C ATOM 247 O CYS A 18 -1.211 5.370 -3.460 1.00 0.49 O ATOM 248 CB CYS A 18 -1.039 2.316 -2.391 1.00 0.71 C ATOM 249 SG CYS A 18 -0.181 0.748 -2.074 1.00 1.03 S ATOM 0 H CYS A 18 1.166 3.428 -2.534 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.654 2.355 -4.497 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.903 2.975 -1.534 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -2.108 2.125 -2.480 1.00 0.71 H new ATOM 254 N CYS A 19 -2.408 3.965 -4.730 1.00 0.43 N ATOM 255 CA CYS A 19 -3.409 4.953 -5.104 1.00 0.44 C ATOM 256 C CYS A 19 -4.021 5.529 -3.859 1.00 0.40 C ATOM 257 O CYS A 19 -4.307 4.890 -2.845 1.00 0.41 O ATOM 258 CB CYS A 19 -4.480 4.293 -5.975 1.00 0.56 C ATOM 259 SG CYS A 19 -3.815 3.466 -7.460 1.00 1.12 S ATOM 0 H CYS A 19 -2.555 3.049 -5.155 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.945 5.757 -5.675 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -5.023 3.562 -5.376 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.201 5.050 -6.284 1.00 0.56 H new ATOM 264 N ARG A 20 -4.219 6.849 -3.927 1.00 0.50 N ATOM 265 CA ARG A 20 -4.712 7.641 -2.796 1.00 0.57 C ATOM 266 C ARG A 20 -5.920 6.991 -2.167 1.00 0.49 C ATOM 267 O ARG A 20 -7.052 6.916 -2.656 1.00 0.63 O ATOM 268 CB ARG A 20 -5.031 9.075 -3.244 1.00 0.81 C ATOM 269 CG ARG A 20 -6.166 9.185 -4.247 1.00 1.60 C ATOM 270 CD ARG A 20 -6.314 10.605 -4.781 1.00 2.27 C ATOM 271 NE ARG A 20 -6.384 11.596 -3.705 1.00 2.90 N ATOM 272 CZ ARG A 20 -7.085 12.729 -3.767 1.00 3.86 C ATOM 273 NH1 ARG A 20 -7.870 12.976 -4.805 1.00 4.34 N ATOM 274 NH2 ARG A 20 -7.017 13.610 -2.775 1.00 4.72 N ATOM 0 H ARG A 20 -4.042 7.399 -4.768 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.927 7.684 -2.041 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.281 9.669 -2.365 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -4.134 9.514 -3.681 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -5.985 8.502 -5.077 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -7.099 8.875 -3.776 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -5.471 10.836 -5.432 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -7.215 10.670 -5.392 1.00 2.27 H new ATOM 0 HE ARG A 20 -5.861 11.407 -2.850 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -7.941 12.298 -5.563 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -8.403 13.845 -4.846 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -6.428 13.421 -1.964 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -7.554 14.476 -2.824 1.00 4.72 H new ATOM 288 N GLY A 21 -5.655 6.461 -0.978 1.00 0.42 N ATOM 289 CA GLY A 21 -6.660 5.730 -0.227 1.00 0.43 C ATOM 290 C GLY A 21 -6.152 4.363 0.188 1.00 0.40 C ATOM 291 O GLY A 21 -6.669 3.747 1.119 1.00 0.55 O ATOM 0 H GLY A 21 -4.748 6.526 -0.515 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.941 6.300 0.659 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.559 5.618 -0.833 1.00 0.43 H new ATOM 295 N LEU A 22 -5.128 3.895 -0.512 1.00 0.31 N ATOM 296 CA LEU A 22 -4.511 2.611 -0.224 1.00 0.33 C ATOM 297 C LEU A 22 -3.213 2.838 0.503 1.00 0.39 C ATOM 298 O LEU A 22 -2.443 3.791 0.325 1.00 0.50 O ATOM 299 CB LEU A 22 -4.269 1.836 -1.524 1.00 0.38 C ATOM 300 CG LEU A 22 -5.512 1.617 -2.392 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.130 0.979 -3.717 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.531 0.754 -1.665 1.00 1.15 C ATOM 0 H LEU A 22 -4.704 4.395 -1.293 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.177 2.020 0.405 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.523 2.370 -2.113 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.843 0.864 -1.275 1.00 0.38 H new ATOM 0 HG LEU A 22 -5.964 2.589 -2.591 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.025 0.831 -4.321 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.438 1.632 -4.249 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -4.653 0.016 -3.533 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.406 0.611 -2.300 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.088 -0.215 -1.434 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -6.831 1.246 -0.740 1.00 1.15 H new ATOM 314 N GLN A 23 -2.931 1.900 1.400 1.00 0.43 N ATOM 315 CA GLN A 23 -1.746 1.976 2.245 1.00 0.54 C ATOM 316 C GLN A 23 -1.104 0.619 2.323 1.00 0.41 C ATOM 317 O GLN A 23 -1.696 -0.444 2.498 1.00 0.42 O ATOM 318 CB GLN A 23 -2.119 2.462 3.646 1.00 0.76 C ATOM 319 CG GLN A 23 -0.919 2.755 4.533 1.00 1.45 C ATOM 320 CD GLN A 23 -1.326 3.215 5.917 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.465 2.411 6.839 1.00 2.66 O ATOM 322 NE2 GLN A 23 -1.534 4.512 6.067 1.00 2.84 N ATOM 0 H GLN A 23 -3.509 1.075 1.561 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.043 2.687 1.812 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -2.724 3.365 3.558 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -2.741 1.708 4.129 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -0.304 1.859 4.617 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -0.302 3.522 4.064 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -1.407 5.144 5.276 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -1.821 4.881 6.974 1.00 2.84 H new ATOM 331 N CYS A 24 0.214 0.645 2.191 1.00 0.46 N ATOM 332 CA CYS A 24 1.009 -0.578 2.189 1.00 0.44 C ATOM 333 C CYS A 24 1.223 -1.103 3.583 1.00 0.40 C ATOM 334 O CYS A 24 1.611 -0.457 4.556 1.00 0.57 O ATOM 335 CB CYS A 24 2.376 -0.343 1.539 1.00 0.61 C ATOM 336 SG CYS A 24 2.320 -0.013 -0.248 1.00 1.14 S ATOM 0 H CYS A 24 0.758 1.501 2.084 1.00 0.46 H new ATOM 0 HA CYS A 24 0.448 -1.314 1.613 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.859 0.499 2.035 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.002 -1.218 1.714 1.00 0.61 H new ATOM 341 N ARG A 25 0.918 -2.386 3.698 1.00 0.35 N ATOM 342 CA ARG A 25 1.441 -3.212 4.774 1.00 0.45 C ATOM 343 C ARG A 25 2.790 -3.662 4.307 1.00 0.43 C ATOM 344 O ARG A 25 3.076 -3.874 3.133 1.00 0.56 O ATOM 345 CB ARG A 25 0.525 -4.422 5.028 1.00 0.57 C ATOM 346 CG ARG A 25 1.157 -5.524 5.873 1.00 1.37 C ATOM 347 CD ARG A 25 1.231 -5.158 7.348 1.00 1.70 C ATOM 348 NE ARG A 25 -0.057 -5.318 8.019 1.00 2.29 N ATOM 349 CZ ARG A 25 -0.193 -5.618 9.310 1.00 2.97 C ATOM 350 NH1 ARG A 25 0.877 -5.754 10.085 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.405 -5.776 9.823 1.00 3.76 N ATOM 0 H ARG A 25 0.304 -2.882 3.052 1.00 0.35 H new ATOM 0 HA ARG A 25 1.498 -2.662 5.714 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.383 -4.077 5.522 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.225 -4.843 4.068 1.00 0.57 H new ATOM 0 HG2 ARG A 25 0.580 -6.441 5.758 1.00 1.37 H new ATOM 0 HG3 ARG A 25 2.161 -5.731 5.503 1.00 1.37 H new ATOM 0 HD2 ARG A 25 1.976 -5.784 7.840 1.00 1.70 H new ATOM 0 HD3 ARG A 25 1.566 -4.126 7.449 1.00 1.70 H new ATOM 0 HE ARG A 25 -0.904 -5.192 7.465 1.00 2.29 H new ATOM 0 HH11 ARG A 25 1.810 -5.629 9.693 1.00 3.32 H new ATOM 0 HH12 ARG A 25 0.766 -5.984 11.073 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -2.228 -5.668 9.230 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.515 -6.006 10.811 1.00 3.76 H new ATOM 365 N TYR A 26 3.707 -3.793 5.262 1.00 0.57 N ATOM 366 CA TYR A 26 5.088 -4.190 4.963 1.00 0.66 C ATOM 367 C TYR A 26 5.108 -5.534 4.267 1.00 0.54 C ATOM 368 O TYR A 26 5.327 -6.623 4.794 1.00 0.68 O ATOM 369 CB TYR A 26 5.925 -4.237 6.246 1.00 0.94 C ATOM 370 CG TYR A 26 7.416 -4.249 5.996 1.00 1.57 C ATOM 371 CD1 TYR A 26 8.128 -3.059 5.900 1.00 2.34 C ATOM 372 CD2 TYR A 26 8.114 -5.444 5.857 1.00 2.25 C ATOM 373 CE1 TYR A 26 9.488 -3.058 5.672 1.00 3.40 C ATOM 374 CE2 TYR A 26 9.475 -5.450 5.629 1.00 3.35 C ATOM 375 CZ TYR A 26 10.156 -4.255 5.539 1.00 3.83 C ATOM 376 OH TYR A 26 11.513 -4.254 5.319 1.00 5.02 O ATOM 0 H TYR A 26 3.522 -3.631 6.252 1.00 0.57 H new ATOM 0 HA TYR A 26 5.526 -3.447 4.297 1.00 0.66 H new ATOM 0 HB2 TYR A 26 5.676 -3.375 6.864 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.653 -5.126 6.815 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.607 -2.119 6.006 1.00 2.34 H new ATOM 0 HD2 TYR A 26 7.583 -6.382 5.929 1.00 2.25 H new ATOM 0 HE1 TYR A 26 10.026 -2.124 5.598 1.00 3.40 H new ATOM 0 HE2 TYR A 26 10.004 -6.386 5.522 1.00 3.35 H new ATOM 0 HH TYR A 26 11.834 -5.177 5.249 1.00 5.02 H new ATOM 386 N GLY A 27 4.853 -5.452 2.968 1.00 0.43 N ATOM 387 CA GLY A 27 4.764 -6.628 2.131 1.00 0.42 C ATOM 388 C GLY A 27 3.723 -6.453 1.042 1.00 0.34 C ATOM 389 O GLY A 27 3.985 -6.730 -0.127 1.00 0.39 O ATOM 0 H GLY A 27 4.704 -4.573 2.473 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.735 -6.830 1.679 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.511 -7.494 2.743 1.00 0.42 H new ATOM 393 N LYS A 28 2.552 -5.943 1.419 1.00 0.32 N ATOM 394 CA LYS A 28 1.447 -5.790 0.478 1.00 0.38 C ATOM 395 C LYS A 28 0.586 -4.614 0.853 1.00 0.29 C ATOM 396 O LYS A 28 0.357 -4.214 1.995 1.00 0.28 O ATOM 397 CB LYS A 28 0.592 -7.057 0.420 1.00 0.60 C ATOM 398 CG LYS A 28 -0.184 -7.338 1.701 1.00 0.68 C ATOM 399 CD LYS A 28 -1.234 -8.420 1.501 1.00 1.17 C ATOM 400 CE LYS A 28 -2.317 -7.983 0.522 1.00 1.65 C ATOM 401 NZ LYS A 28 -3.371 -9.016 0.367 1.00 2.20 N ATOM 0 H LYS A 28 2.345 -5.630 2.367 1.00 0.32 H new ATOM 0 HA LYS A 28 1.878 -5.615 -0.508 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.112 -6.971 -0.408 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.237 -7.909 0.203 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.508 -7.644 2.485 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.667 -6.422 2.042 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -0.755 -9.327 1.132 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -1.689 -8.667 2.460 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -2.768 -7.054 0.870 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -1.867 -7.775 -0.449 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -4.089 -8.681 -0.307 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -2.945 -9.895 0.011 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -3.818 -9.196 1.288 1.00 2.20 H new ATOM 415 N CYS A 29 0.039 -4.022 -0.198 1.00 0.32 N ATOM 416 CA CYS A 29 -0.815 -2.849 -0.084 1.00 0.33 C ATOM 417 C CYS A 29 -2.201 -3.269 0.321 1.00 0.34 C ATOM 418 O CYS A 29 -2.773 -4.304 -0.031 1.00 0.52 O ATOM 419 CB CYS A 29 -0.858 -2.113 -1.422 1.00 0.48 C ATOM 420 SG CYS A 29 -1.632 -0.469 -1.353 1.00 0.95 S ATOM 0 H CYS A 29 0.175 -4.342 -1.157 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.412 -2.179 0.676 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.160 -2.006 -1.796 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -1.400 -2.726 -2.142 1.00 0.48 H new ATOM 425 N LEU A 30 -2.801 -2.403 1.130 1.00 0.32 N ATOM 426 CA LEU A 30 -4.119 -2.647 1.700 1.00 0.38 C ATOM 427 C LEU A 30 -4.990 -1.432 1.526 1.00 0.33 C ATOM 428 O LEU A 30 -4.599 -0.281 1.306 1.00 0.45 O ATOM 429 CB LEU A 30 -3.993 -2.970 3.190 1.00 0.53 C ATOM 430 CG LEU A 30 -3.150 -4.200 3.523 1.00 0.82 C ATOM 431 CD1 LEU A 30 -2.959 -4.316 5.022 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.798 -5.461 2.975 1.00 1.19 C ATOM 0 H LEU A 30 -2.387 -1.513 1.408 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.572 -3.493 1.183 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.562 -2.107 3.697 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -4.993 -3.114 3.600 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.174 -4.084 3.052 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.357 -5.197 5.245 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.452 -3.426 5.394 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -3.931 -4.409 5.507 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.181 -6.325 3.223 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.787 -5.583 3.416 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.891 -5.381 1.892 1.00 1.19 H new ATOM 444 N VAL A 31 -6.287 -1.702 1.641 1.00 0.44 N ATOM 445 CA VAL A 31 -7.308 -0.664 1.556 1.00 0.51 C ATOM 446 C VAL A 31 -7.428 0.021 2.888 1.00 0.58 C ATOM 447 O VAL A 31 -7.956 -0.453 3.898 1.00 0.86 O ATOM 448 CB VAL A 31 -8.689 -1.239 1.162 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.710 -0.121 0.976 1.00 1.54 C ATOM 450 CG2 VAL A 31 -8.584 -2.088 -0.095 1.00 1.54 C ATOM 0 H VAL A 31 -6.658 -2.640 1.795 1.00 0.44 H new ATOM 0 HA VAL A 31 -7.002 0.040 0.782 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.032 -1.879 1.975 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.673 -0.550 0.699 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -9.815 0.435 1.908 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.373 0.552 0.188 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.568 -2.481 -0.352 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.212 -1.477 -0.917 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -7.897 -2.916 0.081 1.00 1.54 H new ATOM 460 N GLN A 32 -6.890 1.231 2.911 1.00 0.61 N ATOM 461 CA GLN A 32 -6.931 2.059 4.104 1.00 0.89 C ATOM 462 C GLN A 32 -8.281 2.716 4.184 1.00 1.12 C ATOM 463 O GLN A 32 -8.663 3.673 3.512 1.00 1.44 O ATOM 464 CB GLN A 32 -5.801 3.101 4.079 1.00 1.14 C ATOM 465 CG GLN A 32 -5.577 3.809 5.413 1.00 1.54 C ATOM 466 CD GLN A 32 -6.560 4.938 5.675 1.00 2.11 C ATOM 467 OE1 GLN A 32 -6.994 5.632 4.756 1.00 2.63 O ATOM 468 NE2 GLN A 32 -6.936 5.110 6.929 1.00 2.71 N ATOM 0 H GLN A 32 -6.419 1.661 2.115 1.00 0.61 H new ATOM 0 HA GLN A 32 -6.779 1.443 4.990 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -4.875 2.610 3.780 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -6.026 3.847 3.317 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -5.651 3.079 6.219 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -4.563 4.208 5.437 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -6.553 4.514 7.663 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -7.609 5.839 7.164 1.00 2.71 H new ATOM 477 N VAL A 33 -9.094 2.141 5.056 1.00 1.59 N ATOM 478 CA VAL A 33 -10.440 2.641 5.297 1.00 2.06 C ATOM 479 C VAL A 33 -10.795 2.434 6.750 1.00 2.56 C ATOM 480 O VAL A 33 -11.637 1.655 7.202 1.00 3.36 O ATOM 481 CB VAL A 33 -11.484 1.971 4.357 1.00 2.90 C ATOM 482 CG1 VAL A 33 -11.502 0.457 4.527 1.00 3.48 C ATOM 483 CG2 VAL A 33 -12.874 2.563 4.572 1.00 3.45 C ATOM 0 H VAL A 33 -8.844 1.323 5.612 1.00 1.59 H new ATOM 0 HA VAL A 33 -10.462 3.707 5.071 1.00 2.06 H new ATOM 0 HB VAL A 33 -11.182 2.181 3.331 1.00 2.90 H new ATOM 0 HG11 VAL A 33 -12.243 0.024 3.855 1.00 3.48 H new ATOM 0 HG12 VAL A 33 -10.518 0.053 4.291 1.00 3.48 H new ATOM 0 HG13 VAL A 33 -11.758 0.210 5.557 1.00 3.48 H new ATOM 0 HG21 VAL A 33 -13.584 2.077 3.903 1.00 3.45 H new ATOM 0 HG22 VAL A 33 -13.182 2.403 5.605 1.00 3.45 H new ATOM 0 HG23 VAL A 33 -12.851 3.632 4.362 1.00 3.45 H new HETATM 493 N HSL A 34 -10.069 3.185 7.570 1.00 2.62 N HETATM 494 CA HSL A 34 -9.993 3.172 8.987 1.00 3.49 C HETATM 495 C HSL A 34 -9.387 4.373 9.707 1.00 3.98 C HETATM 496 O HSL A 34 -9.276 5.492 9.191 1.00 4.33 O HETATM 497 CB HSL A 34 -9.493 1.951 9.716 1.00 4.03 C HETATM 498 CG HSL A 34 -9.070 2.338 11.108 1.00 4.92 C HETATM 499 OD HSL A 34 -8.989 3.882 11.110 1.00 4.86 O HETATM 0 HG3 HSL A 34 -9.788 1.983 11.848 1.00 4.92 H new HETATM 0 HG2 HSL A 34 -8.106 1.896 11.361 1.00 4.92 H new HETATM 0 HB3 HSL A 34 -10.276 1.194 9.759 1.00 4.03 H new HETATM 0 HB2 HSL A 34 -8.653 1.511 9.178 1.00 4.03 H new HETATM 0 HA HSL A 34 -11.081 3.194 9.056 1.00 3.49 H new HETATM 0 H HSL A 34 -9.721 3.989 7.048 1.00 2.62 H new TER 506 HSL A 34