USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 442 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 31 HIS HD1 : A 31 HIS ND1 : A 87 ZNZN :(H bumps) USER MOD Set 1.1: A 52 HIS : no HD1:sc= 0.502 K(o=2.4,f=0.14) USER MOD Set 1.2: A 62 TYR OH : rot 159:sc= 0.589 USER MOD Set 1.3: A 66 TYR OH : rot -148:sc= 1.28 USER MOD Single : A 9 LYS NZ :NH3+ -153:sc= 0.916 (180deg=0.399) USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.138) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 1.15 K(o=1.2,f=-3.5!) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.8,f=0) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc=-0.00915 X(o=-0.0091,f=-0.48) USER MOD Single : A 29 SER OG : rot 180:sc= 1.11 USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= -0.0114 (180deg=-0.156) USER MOD Single : A 33 THR OG1 : rot 57:sc= 0.125 USER MOD Single : A 36 HIS : no HE2:sc= -1.16 K(o=-1.2,f=-2.3!) USER MOD Single : A 38 MET CE :methyl -150:sc= -0.68 (180deg=-2.32!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0114 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 163:sc= 0.985 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -163:sc= -0.0308 (180deg=-0.297) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 7 -20.421 1.606 6.333 1.00 1.63 N ATOM 2 CA GLY A 7 -19.169 1.101 5.812 1.00 1.22 C ATOM 3 C GLY A 7 -17.978 1.844 6.380 1.00 1.06 C ATOM 4 O GLY A 7 -18.125 2.687 7.267 1.00 1.31 O ATOM 0 HA2 GLY A 7 -19.080 0.040 6.046 1.00 1.22 H new ATOM 0 HA3 GLY A 7 -19.167 1.189 4.726 1.00 1.22 H new ATOM 8 N ALA A 8 -16.800 1.534 5.865 1.00 0.78 N ATOM 9 CA ALA A 8 -15.570 2.186 6.289 1.00 0.71 C ATOM 10 C ALA A 8 -14.992 2.985 5.130 1.00 0.62 C ATOM 11 O ALA A 8 -15.652 3.167 4.109 1.00 0.61 O ATOM 12 CB ALA A 8 -14.571 1.144 6.769 1.00 0.79 C ATOM 0 H ALA A 8 -16.668 0.825 5.143 1.00 0.78 H new ATOM 0 HA ALA A 8 -15.784 2.866 7.114 1.00 0.71 H new ATOM 0 HB1 ALA A 8 -13.653 1.639 7.085 1.00 0.79 H new ATOM 0 HB2 ALA A 8 -14.994 0.594 7.609 1.00 0.79 H new ATOM 0 HB3 ALA A 8 -14.349 0.451 5.957 1.00 0.79 H new ATOM 18 N LYS A 9 -13.769 3.454 5.271 1.00 0.61 N ATOM 19 CA LYS A 9 -13.126 4.199 4.212 1.00 0.57 C ATOM 20 C LYS A 9 -11.830 3.511 3.846 1.00 0.52 C ATOM 21 O LYS A 9 -11.125 3.004 4.722 1.00 0.59 O ATOM 22 CB LYS A 9 -12.851 5.648 4.637 1.00 0.68 C ATOM 23 CG LYS A 9 -11.822 5.780 5.750 1.00 1.33 C ATOM 24 CD LYS A 9 -11.444 7.232 5.994 1.00 1.76 C ATOM 25 CE LYS A 9 -10.785 7.864 4.774 1.00 1.79 C ATOM 26 NZ LYS A 9 -9.535 7.156 4.372 1.00 2.42 N ATOM 0 H LYS A 9 -13.201 3.332 6.110 1.00 0.61 H new ATOM 0 HA LYS A 9 -13.791 4.229 3.349 1.00 0.57 H new ATOM 0 HB2 LYS A 9 -12.508 6.212 3.770 1.00 0.68 H new ATOM 0 HB3 LYS A 9 -13.786 6.104 4.964 1.00 0.68 H new ATOM 0 HG2 LYS A 9 -12.221 5.348 6.668 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -10.930 5.210 5.491 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -12.336 7.799 6.258 1.00 1.76 H new ATOM 0 HD3 LYS A 9 -10.765 7.292 6.844 1.00 1.76 H new ATOM 0 HE2 LYS A 9 -11.487 7.857 3.941 1.00 1.79 H new ATOM 0 HE3 LYS A 9 -10.555 8.908 4.988 1.00 1.79 H new ATOM 0 HZ1 LYS A 9 -8.901 7.821 3.885 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 -9.061 6.781 5.218 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 -9.771 6.371 3.732 1.00 2.42 H new ATOM 40 N CYS A 10 -11.539 3.458 2.562 1.00 0.45 N ATOM 41 CA CYS A 10 -10.285 2.895 2.104 1.00 0.43 C ATOM 42 C CYS A 10 -9.128 3.701 2.668 1.00 0.55 C ATOM 43 O CYS A 10 -9.173 4.931 2.707 1.00 0.63 O ATOM 44 CB CYS A 10 -10.225 2.896 0.578 1.00 0.39 C ATOM 45 SG CYS A 10 -8.841 1.939 -0.138 1.00 0.42 S ATOM 0 H CYS A 10 -12.151 3.796 1.820 1.00 0.45 H new ATOM 0 HA CYS A 10 -10.213 1.865 2.453 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -11.162 2.496 0.192 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -10.152 3.927 0.232 1.00 0.39 H new ATOM 50 N GLY A 11 -8.127 2.998 3.158 1.00 0.61 N ATOM 51 CA GLY A 11 -6.912 3.645 3.601 1.00 0.74 C ATOM 52 C GLY A 11 -6.083 4.163 2.444 1.00 0.76 C ATOM 53 O GLY A 11 -5.171 4.964 2.642 1.00 0.91 O ATOM 0 H GLY A 11 -8.132 1.983 3.259 1.00 0.61 H new ATOM 0 HA2 GLY A 11 -7.164 4.473 4.264 1.00 0.74 H new ATOM 0 HA3 GLY A 11 -6.319 2.940 4.183 1.00 0.74 H new ATOM 57 N ALA A 12 -6.388 3.695 1.237 1.00 0.67 N ATOM 58 CA ALA A 12 -5.681 4.141 0.047 1.00 0.75 C ATOM 59 C ALA A 12 -6.519 5.156 -0.717 1.00 0.75 C ATOM 60 O ALA A 12 -6.036 6.234 -1.080 1.00 0.94 O ATOM 61 CB ALA A 12 -5.333 2.957 -0.843 1.00 0.74 C ATOM 0 H ALA A 12 -7.120 3.007 1.060 1.00 0.67 H new ATOM 0 HA ALA A 12 -4.752 4.621 0.356 1.00 0.75 H new ATOM 0 HB1 ALA A 12 -4.804 3.310 -1.728 1.00 0.74 H new ATOM 0 HB2 ALA A 12 -4.697 2.263 -0.293 1.00 0.74 H new ATOM 0 HB3 ALA A 12 -6.248 2.448 -1.146 1.00 0.74 H new ATOM 67 N CYS A 13 -7.776 4.809 -0.954 1.00 0.60 N ATOM 68 CA CYS A 13 -8.695 5.698 -1.642 1.00 0.62 C ATOM 69 C CYS A 13 -9.359 6.643 -0.651 1.00 0.65 C ATOM 70 O CYS A 13 -9.126 6.580 0.552 1.00 0.77 O ATOM 71 CB CYS A 13 -9.799 4.895 -2.340 1.00 0.64 C ATOM 72 SG CYS A 13 -9.221 3.574 -3.445 1.00 0.57 S ATOM 0 H CYS A 13 -8.182 3.915 -0.678 1.00 0.60 H new ATOM 0 HA CYS A 13 -8.121 6.263 -2.377 1.00 0.62 H new ATOM 0 HB2 CYS A 13 -10.441 4.453 -1.578 1.00 0.64 H new ATOM 0 HB3 CYS A 13 -10.417 5.584 -2.917 1.00 0.64 H new ATOM 77 N GLU A 14 -10.190 7.519 -1.176 1.00 0.67 N ATOM 78 CA GLU A 14 -11.116 8.282 -0.360 1.00 0.72 C ATOM 79 C GLU A 14 -12.507 7.723 -0.595 1.00 0.67 C ATOM 80 O GLU A 14 -13.519 8.410 -0.444 1.00 0.79 O ATOM 81 CB GLU A 14 -11.056 9.770 -0.708 1.00 0.86 C ATOM 82 CG GLU A 14 -9.721 10.412 -0.383 1.00 1.40 C ATOM 83 CD GLU A 14 -9.615 11.822 -0.911 1.00 2.08 C ATOM 84 OE1 GLU A 14 -10.161 12.740 -0.265 1.00 2.67 O ATOM 85 OE2 GLU A 14 -8.971 12.026 -1.961 1.00 2.73 O ATOM 0 H GLU A 14 -10.244 7.723 -2.174 1.00 0.67 H new ATOM 0 HA GLU A 14 -10.849 8.194 0.693 1.00 0.72 H new ATOM 0 HB2 GLU A 14 -11.262 9.895 -1.771 1.00 0.86 H new ATOM 0 HB3 GLU A 14 -11.844 10.294 -0.167 1.00 0.86 H new ATOM 0 HG2 GLU A 14 -9.579 10.420 0.698 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -8.918 9.808 -0.806 1.00 1.40 H new ATOM 92 N LYS A 15 -12.526 6.458 -0.994 1.00 0.58 N ATOM 93 CA LYS A 15 -13.752 5.751 -1.310 1.00 0.57 C ATOM 94 C LYS A 15 -14.185 4.899 -0.130 1.00 0.51 C ATOM 95 O LYS A 15 -13.418 4.682 0.812 1.00 0.56 O ATOM 96 CB LYS A 15 -13.543 4.862 -2.540 1.00 0.59 C ATOM 97 CG LYS A 15 -13.094 5.621 -3.776 1.00 0.72 C ATOM 98 CD LYS A 15 -12.750 4.673 -4.912 1.00 1.27 C ATOM 99 CE LYS A 15 -12.318 5.425 -6.160 1.00 1.74 C ATOM 100 NZ LYS A 15 -13.429 6.224 -6.736 1.00 2.39 N ATOM 0 H LYS A 15 -11.684 5.893 -1.107 1.00 0.58 H new ATOM 0 HA LYS A 15 -14.531 6.482 -1.525 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -12.801 4.100 -2.304 1.00 0.59 H new ATOM 0 HB3 LYS A 15 -14.474 4.342 -2.763 1.00 0.59 H new ATOM 0 HG2 LYS A 15 -13.884 6.302 -4.094 1.00 0.72 H new ATOM 0 HG3 LYS A 15 -12.225 6.232 -3.534 1.00 0.72 H new ATOM 0 HD2 LYS A 15 -11.951 4.002 -4.597 1.00 1.27 H new ATOM 0 HD3 LYS A 15 -13.616 4.052 -5.143 1.00 1.27 H new ATOM 0 HE2 LYS A 15 -11.485 6.084 -5.917 1.00 1.74 H new ATOM 0 HE3 LYS A 15 -11.957 4.716 -6.905 1.00 1.74 H new ATOM 0 HZ1 LYS A 15 -13.162 6.556 -7.685 1.00 2.39 H new ATOM 0 HZ2 LYS A 15 -14.283 5.634 -6.803 1.00 2.39 H new ATOM 0 HZ3 LYS A 15 -13.621 7.043 -6.124 1.00 2.39 H new ATOM 114 N THR A 16 -15.409 4.415 -0.192 1.00 0.51 N ATOM 115 CA THR A 16 -15.971 3.619 0.876 1.00 0.52 C ATOM 116 C THR A 16 -15.573 2.151 0.742 1.00 0.44 C ATOM 117 O THR A 16 -15.617 1.575 -0.347 1.00 0.43 O ATOM 118 CB THR A 16 -17.500 3.730 0.878 1.00 0.63 C ATOM 119 OG1 THR A 16 -17.892 5.107 0.752 1.00 1.00 O ATOM 120 CG2 THR A 16 -18.102 3.144 2.149 1.00 1.09 C ATOM 0 H THR A 16 -16.038 4.562 -0.981 1.00 0.51 H new ATOM 0 HA THR A 16 -15.575 4.004 1.816 1.00 0.52 H new ATOM 0 HB THR A 16 -17.875 3.159 0.029 1.00 0.63 H new ATOM 0 HG1 THR A 16 -18.870 5.170 0.752 1.00 1.00 H new ATOM 0 HG21 THR A 16 -19.187 3.240 2.115 1.00 1.09 H new ATOM 0 HG22 THR A 16 -17.833 2.091 2.227 1.00 1.09 H new ATOM 0 HG23 THR A 16 -17.717 3.682 3.015 1.00 1.09 H new ATOM 128 N VAL A 17 -15.172 1.565 1.856 1.00 0.44 N ATOM 129 CA VAL A 17 -14.837 0.154 1.909 1.00 0.41 C ATOM 130 C VAL A 17 -15.918 -0.607 2.657 1.00 0.45 C ATOM 131 O VAL A 17 -16.296 -0.237 3.771 1.00 0.53 O ATOM 132 CB VAL A 17 -13.463 -0.081 2.582 1.00 0.41 C ATOM 133 CG1 VAL A 17 -13.324 -1.511 3.093 1.00 0.46 C ATOM 134 CG2 VAL A 17 -12.349 0.216 1.607 1.00 0.45 C ATOM 0 H VAL A 17 -15.070 2.052 2.746 1.00 0.44 H new ATOM 0 HA VAL A 17 -14.774 -0.213 0.885 1.00 0.41 H new ATOM 0 HB VAL A 17 -13.396 0.594 3.435 1.00 0.41 H new ATOM 0 HG11 VAL A 17 -12.347 -1.638 3.559 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -14.105 -1.713 3.827 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -13.421 -2.206 2.259 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -11.387 0.047 2.091 1.00 0.45 H new ATOM 0 HG22 VAL A 17 -12.439 -0.440 0.741 1.00 0.45 H new ATOM 0 HG23 VAL A 17 -12.415 1.255 1.284 1.00 0.45 H new ATOM 144 N TYR A 18 -16.424 -1.651 2.036 1.00 0.47 N ATOM 145 CA TYR A 18 -17.398 -2.506 2.672 1.00 0.56 C ATOM 146 C TYR A 18 -16.712 -3.805 3.043 1.00 0.58 C ATOM 147 O TYR A 18 -15.531 -3.972 2.761 1.00 0.60 O ATOM 148 CB TYR A 18 -18.577 -2.779 1.737 1.00 0.66 C ATOM 149 CG TYR A 18 -19.220 -1.529 1.179 1.00 0.76 C ATOM 150 CD1 TYR A 18 -20.258 -0.902 1.854 1.00 1.23 C ATOM 151 CD2 TYR A 18 -18.787 -0.974 -0.018 1.00 1.28 C ATOM 152 CE1 TYR A 18 -20.844 0.245 1.356 1.00 1.37 C ATOM 153 CE2 TYR A 18 -19.370 0.172 -0.524 1.00 1.41 C ATOM 154 CZ TYR A 18 -20.409 0.758 0.141 1.00 1.14 C ATOM 155 OH TYR A 18 -20.973 1.926 -0.328 1.00 1.36 O ATOM 0 H TYR A 18 -16.174 -1.927 1.086 1.00 0.47 H new ATOM 0 HA TYR A 18 -17.791 -2.016 3.563 1.00 0.56 H new ATOM 0 HB2 TYR A 18 -18.235 -3.400 0.909 1.00 0.66 H new ATOM 0 HB3 TYR A 18 -19.330 -3.353 2.276 1.00 0.66 H new ATOM 0 HD1 TYR A 18 -20.614 -1.318 2.785 1.00 1.23 H new ATOM 0 HD2 TYR A 18 -17.982 -1.445 -0.562 1.00 1.28 H new ATOM 0 HE1 TYR A 18 -21.632 0.738 1.906 1.00 1.37 H new ATOM 0 HE2 TYR A 18 -19.005 0.604 -1.444 1.00 1.41 H new ATOM 0 HH TYR A 18 -20.568 2.163 -1.188 1.00 1.36 H new ATOM 165 N HIS A 19 -17.432 -4.726 3.662 1.00 0.68 N ATOM 166 CA HIS A 19 -16.848 -6.023 4.003 1.00 0.77 C ATOM 167 C HIS A 19 -16.675 -6.843 2.741 1.00 0.74 C ATOM 168 O HIS A 19 -15.963 -7.850 2.722 1.00 0.84 O ATOM 169 CB HIS A 19 -17.720 -6.787 4.993 1.00 0.96 C ATOM 170 CG HIS A 19 -18.233 -5.941 6.103 1.00 1.40 C ATOM 171 ND1 HIS A 19 -17.468 -5.531 7.173 1.00 2.25 N ATOM 172 CD2 HIS A 19 -19.454 -5.412 6.286 1.00 1.83 C ATOM 173 CE1 HIS A 19 -18.205 -4.784 7.972 1.00 2.69 C ATOM 174 NE2 HIS A 19 -19.420 -4.693 7.454 1.00 2.37 N ATOM 0 H HIS A 19 -18.407 -4.608 3.937 1.00 0.68 H new ATOM 0 HA HIS A 19 -15.881 -5.847 4.473 1.00 0.77 H new ATOM 0 HB2 HIS A 19 -18.564 -7.225 4.460 1.00 0.96 H new ATOM 0 HB3 HIS A 19 -17.144 -7.612 5.411 1.00 0.96 H new ATOM 0 HD1 HIS A 19 -16.487 -5.768 7.323 1.00 2.25 H new ATOM 0 HD2 HIS A 19 -20.306 -5.531 5.633 1.00 1.83 H new ATOM 0 HE1 HIS A 19 -17.874 -4.325 8.892 1.00 2.69 H new ATOM 183 N ALA A 20 -17.339 -6.385 1.688 1.00 0.68 N ATOM 184 CA ALA A 20 -17.321 -7.053 0.400 1.00 0.76 C ATOM 185 C ALA A 20 -15.893 -7.204 -0.120 1.00 0.67 C ATOM 186 O ALA A 20 -15.441 -8.307 -0.433 1.00 0.86 O ATOM 187 CB ALA A 20 -18.153 -6.262 -0.598 1.00 0.86 C ATOM 0 H ALA A 20 -17.906 -5.537 1.706 1.00 0.68 H new ATOM 0 HA ALA A 20 -17.746 -8.049 0.523 1.00 0.76 H new ATOM 0 HB1 ALA A 20 -18.138 -6.766 -1.564 1.00 0.86 H new ATOM 0 HB2 ALA A 20 -19.181 -6.193 -0.241 1.00 0.86 H new ATOM 0 HB3 ALA A 20 -17.738 -5.260 -0.705 1.00 0.86 H new ATOM 193 N GLU A 21 -15.192 -6.084 -0.204 1.00 0.49 N ATOM 194 CA GLU A 21 -13.814 -6.062 -0.665 1.00 0.51 C ATOM 195 C GLU A 21 -12.893 -5.657 0.483 1.00 0.42 C ATOM 196 O GLU A 21 -11.856 -5.025 0.276 1.00 0.49 O ATOM 197 CB GLU A 21 -13.657 -5.102 -1.863 1.00 0.70 C ATOM 198 CG GLU A 21 -13.974 -3.631 -1.572 1.00 0.80 C ATOM 199 CD GLU A 21 -15.449 -3.355 -1.339 1.00 1.82 C ATOM 200 OE1 GLU A 21 -15.920 -3.518 -0.197 1.00 2.86 O ATOM 201 OE2 GLU A 21 -16.138 -2.959 -2.302 1.00 1.92 O ATOM 0 H GLU A 21 -15.562 -5.167 0.045 1.00 0.49 H new ATOM 0 HA GLU A 21 -13.536 -7.061 -1.001 1.00 0.51 H new ATOM 0 HB2 GLU A 21 -12.633 -5.170 -2.229 1.00 0.70 H new ATOM 0 HB3 GLU A 21 -14.307 -5.444 -2.668 1.00 0.70 H new ATOM 0 HG2 GLU A 21 -13.412 -3.315 -0.693 1.00 0.80 H new ATOM 0 HG3 GLU A 21 -13.628 -3.023 -2.407 1.00 0.80 H new ATOM 208 N GLU A 22 -13.277 -6.074 1.685 1.00 0.38 N ATOM 209 CA GLU A 22 -12.620 -5.646 2.914 1.00 0.35 C ATOM 210 C GLU A 22 -11.361 -6.453 3.198 1.00 0.37 C ATOM 211 O GLU A 22 -11.401 -7.683 3.285 1.00 0.49 O ATOM 212 CB GLU A 22 -13.579 -5.806 4.095 1.00 0.43 C ATOM 213 CG GLU A 22 -13.017 -5.355 5.433 1.00 0.47 C ATOM 214 CD GLU A 22 -13.768 -5.959 6.603 1.00 0.66 C ATOM 215 OE1 GLU A 22 -14.770 -5.353 7.039 1.00 1.12 O ATOM 216 OE2 GLU A 22 -13.357 -7.029 7.103 1.00 1.28 O ATOM 0 H GLU A 22 -14.053 -6.719 1.834 1.00 0.38 H new ATOM 0 HA GLU A 22 -12.338 -4.601 2.784 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -14.487 -5.240 3.888 1.00 0.43 H new ATOM 0 HB3 GLU A 22 -13.868 -6.854 4.172 1.00 0.43 H new ATOM 0 HG2 GLU A 22 -11.965 -5.634 5.496 1.00 0.47 H new ATOM 0 HG3 GLU A 22 -13.063 -4.268 5.496 1.00 0.47 H new ATOM 223 N ILE A 23 -10.244 -5.754 3.321 1.00 0.33 N ATOM 224 CA ILE A 23 -9.043 -6.325 3.905 1.00 0.35 C ATOM 225 C ILE A 23 -8.505 -5.373 4.965 1.00 0.37 C ATOM 226 O ILE A 23 -8.195 -4.220 4.668 1.00 0.41 O ATOM 227 CB ILE A 23 -7.940 -6.595 2.858 1.00 0.38 C ATOM 228 CG1 ILE A 23 -8.381 -7.665 1.861 1.00 0.53 C ATOM 229 CG2 ILE A 23 -6.671 -7.047 3.559 1.00 0.78 C ATOM 230 CD1 ILE A 23 -7.585 -7.662 0.574 1.00 0.83 C ATOM 0 H ILE A 23 -10.145 -4.784 3.022 1.00 0.33 H new ATOM 0 HA ILE A 23 -9.317 -7.285 4.342 1.00 0.35 H new ATOM 0 HB ILE A 23 -7.752 -5.671 2.312 1.00 0.38 H new ATOM 0 HG12 ILE A 23 -8.293 -8.645 2.330 1.00 0.53 H new ATOM 0 HG13 ILE A 23 -9.435 -7.518 1.626 1.00 0.53 H new ATOM 0 HG21 ILE A 23 -5.894 -7.237 2.818 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -6.337 -6.268 4.244 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -6.870 -7.961 4.118 1.00 0.78 H new ATOM 0 HD11 ILE A 23 -7.955 -8.448 -0.084 1.00 0.83 H new ATOM 0 HD12 ILE A 23 -7.693 -6.696 0.082 1.00 0.83 H new ATOM 0 HD13 ILE A 23 -6.533 -7.840 0.796 1.00 0.83 H new ATOM 242 N GLN A 24 -8.419 -5.843 6.198 1.00 0.42 N ATOM 243 CA GLN A 24 -7.932 -5.011 7.286 1.00 0.47 C ATOM 244 C GLN A 24 -6.496 -5.361 7.635 1.00 0.46 C ATOM 245 O GLN A 24 -6.201 -6.482 8.047 1.00 0.54 O ATOM 246 CB GLN A 24 -8.821 -5.152 8.521 1.00 0.60 C ATOM 247 CG GLN A 24 -10.249 -4.682 8.295 1.00 0.82 C ATOM 248 CD GLN A 24 -11.075 -4.694 9.566 1.00 1.11 C ATOM 249 OE1 GLN A 24 -10.761 -5.605 10.476 1.00 1.79 O flip ATOM 250 NE2 GLN A 24 -11.987 -3.887 9.731 1.00 1.59 N flip ATOM 0 H GLN A 24 -8.678 -6.791 6.470 1.00 0.42 H new ATOM 0 HA GLN A 24 -7.965 -3.974 6.951 1.00 0.47 H new ATOM 0 HB2 GLN A 24 -8.835 -6.197 8.832 1.00 0.60 H new ATOM 0 HB3 GLN A 24 -8.384 -4.582 9.341 1.00 0.60 H new ATOM 0 HG2 GLN A 24 -10.235 -3.672 7.885 1.00 0.82 H new ATOM 0 HG3 GLN A 24 -10.724 -5.321 7.551 1.00 0.82 H new ATOM 0 HE21 GLN A 24 -12.198 -3.201 9.006 1.00 1.59 H new ATOM 0 HE22 GLN A 24 -12.533 -3.903 10.592 1.00 1.59 H new ATOM 259 N CYS A 25 -5.608 -4.400 7.460 1.00 0.44 N ATOM 260 CA CYS A 25 -4.209 -4.583 7.799 1.00 0.48 C ATOM 261 C CYS A 25 -3.866 -3.746 9.025 1.00 0.50 C ATOM 262 O CYS A 25 -3.899 -2.512 8.966 1.00 0.57 O ATOM 263 CB CYS A 25 -3.315 -4.198 6.618 1.00 0.57 C ATOM 264 SG CYS A 25 -1.558 -4.540 6.871 1.00 0.92 S ATOM 0 H CYS A 25 -5.833 -3.479 7.083 1.00 0.44 H new ATOM 0 HA CYS A 25 -4.033 -5.634 8.027 1.00 0.48 H new ATOM 0 HB2 CYS A 25 -3.653 -4.734 5.732 1.00 0.57 H new ATOM 0 HB3 CYS A 25 -3.440 -3.135 6.414 1.00 0.57 H new ATOM 0 HG CYS A 25 -0.890 -4.181 5.815 1.00 0.92 H new ATOM 270 N ASN A 26 -3.588 -4.430 10.134 1.00 0.57 N ATOM 271 CA ASN A 26 -3.239 -3.791 11.407 1.00 0.68 C ATOM 272 C ASN A 26 -4.444 -3.055 11.997 1.00 0.76 C ATOM 273 O ASN A 26 -5.060 -3.529 12.949 1.00 1.38 O ATOM 274 CB ASN A 26 -2.043 -2.837 11.242 1.00 0.83 C ATOM 275 CG ASN A 26 -1.680 -2.108 12.526 1.00 1.26 C ATOM 276 OD1 ASN A 26 -1.909 -2.601 13.630 1.00 2.06 O ATOM 277 ND2 ASN A 26 -1.104 -0.922 12.386 1.00 1.27 N ATOM 0 H ASN A 26 -3.598 -5.449 10.177 1.00 0.57 H new ATOM 0 HA ASN A 26 -2.946 -4.577 12.103 1.00 0.68 H new ATOM 0 HB2 ASN A 26 -1.179 -3.404 10.896 1.00 0.83 H new ATOM 0 HB3 ASN A 26 -2.274 -2.105 10.468 1.00 0.83 H new ATOM 0 HD21 ASN A 26 -0.835 -0.385 13.211 1.00 1.27 H new ATOM 0 HD22 ASN A 26 -0.930 -0.546 11.454 1.00 1.27 H new ATOM 284 N GLY A 27 -4.784 -1.913 11.417 1.00 0.68 N ATOM 285 CA GLY A 27 -5.912 -1.145 11.898 1.00 0.78 C ATOM 286 C GLY A 27 -6.537 -0.299 10.809 1.00 0.67 C ATOM 287 O GLY A 27 -7.265 0.652 11.092 1.00 0.97 O ATOM 0 H GLY A 27 -4.297 -1.504 10.620 1.00 0.68 H new ATOM 0 HA2 GLY A 27 -6.663 -1.822 12.305 1.00 0.78 H new ATOM 0 HA3 GLY A 27 -5.588 -0.500 12.715 1.00 0.78 H new ATOM 291 N ARG A 28 -6.253 -0.636 9.562 1.00 0.62 N ATOM 292 CA ARG A 28 -6.785 0.113 8.436 1.00 0.57 C ATOM 293 C ARG A 28 -7.311 -0.830 7.371 1.00 0.47 C ATOM 294 O ARG A 28 -6.637 -1.779 6.967 1.00 0.47 O ATOM 295 CB ARG A 28 -5.711 1.030 7.855 1.00 0.70 C ATOM 296 CG ARG A 28 -6.165 1.890 6.679 1.00 1.31 C ATOM 297 CD ARG A 28 -7.177 2.953 7.095 1.00 1.76 C ATOM 298 NE ARG A 28 -8.543 2.434 7.151 1.00 2.35 N ATOM 299 CZ ARG A 28 -9.417 2.744 8.110 1.00 3.10 C ATOM 300 NH1 ARG A 28 -9.094 3.618 9.054 1.00 3.50 N ATOM 301 NH2 ARG A 28 -10.624 2.196 8.110 1.00 3.92 N ATOM 0 H ARG A 28 -5.657 -1.423 9.304 1.00 0.62 H new ATOM 0 HA ARG A 28 -7.613 0.728 8.789 1.00 0.57 H new ATOM 0 HB2 ARG A 28 -5.347 1.686 8.646 1.00 0.70 H new ATOM 0 HB3 ARG A 28 -4.867 0.419 7.535 1.00 0.70 H new ATOM 0 HG2 ARG A 28 -5.298 2.374 6.229 1.00 1.31 H new ATOM 0 HG3 ARG A 28 -6.606 1.251 5.914 1.00 1.31 H new ATOM 0 HD2 ARG A 28 -6.902 3.349 8.072 1.00 1.76 H new ATOM 0 HD3 ARG A 28 -7.136 3.784 6.391 1.00 1.76 H new ATOM 0 HE ARG A 28 -8.845 1.798 6.413 1.00 2.35 H new ATOM 0 HH11 ARG A 28 -8.173 4.057 9.049 1.00 3.50 H new ATOM 0 HH12 ARG A 28 -9.766 3.851 9.785 1.00 3.50 H new ATOM 0 HH21 ARG A 28 -10.885 1.537 7.377 1.00 3.92 H new ATOM 0 HH22 ARG A 28 -11.292 2.433 8.844 1.00 3.92 H new ATOM 315 N SER A 29 -8.525 -0.568 6.945 1.00 0.47 N ATOM 316 CA SER A 29 -9.169 -1.346 5.913 1.00 0.42 C ATOM 317 C SER A 29 -8.861 -0.773 4.534 1.00 0.38 C ATOM 318 O SER A 29 -8.855 0.447 4.343 1.00 0.47 O ATOM 319 CB SER A 29 -10.671 -1.354 6.171 1.00 0.49 C ATOM 320 OG SER A 29 -11.071 -0.169 6.848 1.00 0.72 O ATOM 0 H SER A 29 -9.097 0.195 7.307 1.00 0.47 H new ATOM 0 HA SER A 29 -8.790 -2.368 5.936 1.00 0.42 H new ATOM 0 HB2 SER A 29 -11.207 -1.437 5.226 1.00 0.49 H new ATOM 0 HB3 SER A 29 -10.938 -2.227 6.767 1.00 0.49 H new ATOM 0 HG SER A 29 -12.038 -0.192 7.003 1.00 0.72 H new ATOM 326 N PHE A 30 -8.575 -1.655 3.592 1.00 0.33 N ATOM 327 CA PHE A 30 -8.316 -1.270 2.215 1.00 0.34 C ATOM 328 C PHE A 30 -9.226 -2.063 1.296 1.00 0.33 C ATOM 329 O PHE A 30 -9.822 -3.057 1.721 1.00 0.39 O ATOM 330 CB PHE A 30 -6.858 -1.557 1.835 1.00 0.39 C ATOM 331 CG PHE A 30 -5.841 -0.914 2.734 1.00 0.42 C ATOM 332 CD1 PHE A 30 -5.497 0.417 2.571 1.00 1.16 C ATOM 333 CD2 PHE A 30 -5.222 -1.647 3.736 1.00 1.02 C ATOM 334 CE1 PHE A 30 -4.556 1.007 3.392 1.00 1.20 C ATOM 335 CE2 PHE A 30 -4.281 -1.061 4.557 1.00 1.04 C ATOM 336 CZ PHE A 30 -3.947 0.267 4.386 1.00 0.54 C ATOM 0 H PHE A 30 -8.516 -2.659 3.760 1.00 0.33 H new ATOM 0 HA PHE A 30 -8.505 -0.201 2.112 1.00 0.34 H new ATOM 0 HB2 PHE A 30 -6.700 -2.635 1.842 1.00 0.39 H new ATOM 0 HB3 PHE A 30 -6.688 -1.216 0.814 1.00 0.39 H new ATOM 0 HD1 PHE A 30 -5.969 1.000 1.794 1.00 1.16 H new ATOM 0 HD2 PHE A 30 -5.479 -2.687 3.875 1.00 1.02 H new ATOM 0 HE1 PHE A 30 -4.297 2.047 3.257 1.00 1.20 H new ATOM 0 HE2 PHE A 30 -3.806 -1.642 5.334 1.00 1.04 H new ATOM 0 HZ PHE A 30 -3.211 0.727 5.028 1.00 0.54 H new ATOM 346 N HIS A 31 -9.337 -1.633 0.043 1.00 0.30 N ATOM 347 CA HIS A 31 -10.034 -2.430 -0.960 1.00 0.30 C ATOM 348 C HIS A 31 -9.173 -3.624 -1.322 1.00 0.32 C ATOM 349 O HIS A 31 -7.956 -3.581 -1.132 1.00 0.36 O ATOM 350 CB HIS A 31 -10.335 -1.625 -2.237 1.00 0.34 C ATOM 351 CG HIS A 31 -11.369 -0.554 -2.066 1.00 0.35 C ATOM 352 ND1 HIS A 31 -11.151 0.742 -2.478 1.00 0.37 N ATOM 353 CD2 HIS A 31 -12.602 -0.639 -1.523 1.00 0.52 C ATOM 354 CE1 HIS A 31 -12.246 1.411 -2.161 1.00 0.41 C ATOM 355 NE2 HIS A 31 -13.155 0.612 -1.585 1.00 0.53 N ATOM 0 H HIS A 31 -8.959 -0.749 -0.299 1.00 0.30 H new ATOM 0 HA HIS A 31 -10.986 -2.746 -0.534 1.00 0.30 H new ATOM 0 HB2 HIS A 31 -9.411 -1.167 -2.589 1.00 0.34 H new ATOM 0 HB3 HIS A 31 -10.667 -2.312 -3.015 1.00 0.34 H new ATOM 0 HD2 HIS A 31 -13.065 -1.526 -1.117 1.00 0.52 H new ATOM 0 HE1 HIS A 31 -12.390 2.466 -2.343 1.00 0.41 H new ATOM 0 HE2 HIS A 31 -14.081 0.884 -1.256 1.00 0.53 H new ATOM 363 N LYS A 32 -9.785 -4.684 -1.822 1.00 0.37 N ATOM 364 CA LYS A 32 -9.032 -5.836 -2.312 1.00 0.45 C ATOM 365 C LYS A 32 -7.942 -5.391 -3.297 1.00 0.49 C ATOM 366 O LYS A 32 -6.838 -5.936 -3.318 1.00 0.59 O ATOM 367 CB LYS A 32 -9.980 -6.826 -2.991 1.00 0.59 C ATOM 368 CG LYS A 32 -9.332 -8.152 -3.353 1.00 0.88 C ATOM 369 CD LYS A 32 -10.296 -9.040 -4.122 1.00 1.14 C ATOM 370 CE LYS A 32 -9.696 -10.406 -4.405 1.00 1.79 C ATOM 371 NZ LYS A 32 -9.500 -11.199 -3.162 1.00 2.38 N ATOM 0 H LYS A 32 -10.798 -4.775 -1.901 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.551 -6.324 -1.464 1.00 0.45 H new ATOM 0 HB2 LYS A 32 -10.826 -7.015 -2.330 1.00 0.59 H new ATOM 0 HB3 LYS A 32 -10.379 -6.369 -3.897 1.00 0.59 H new ATOM 0 HG2 LYS A 32 -8.440 -7.973 -3.953 1.00 0.88 H new ATOM 0 HG3 LYS A 32 -9.008 -8.662 -2.446 1.00 0.88 H new ATOM 0 HD2 LYS A 32 -11.217 -9.158 -3.551 1.00 1.14 H new ATOM 0 HD3 LYS A 32 -10.564 -8.558 -5.062 1.00 1.14 H new ATOM 0 HE2 LYS A 32 -10.348 -10.954 -5.085 1.00 1.79 H new ATOM 0 HE3 LYS A 32 -8.738 -10.283 -4.911 1.00 1.79 H new ATOM 0 HZ1 LYS A 32 -9.301 -12.189 -3.410 1.00 2.38 H new ATOM 0 HZ2 LYS A 32 -8.700 -10.809 -2.624 1.00 2.38 H new ATOM 0 HZ3 LYS A 32 -10.362 -11.154 -2.582 1.00 2.38 H new ATOM 385 N THR A 33 -8.256 -4.370 -4.086 1.00 0.49 N ATOM 386 CA THR A 33 -7.341 -3.848 -5.088 1.00 0.60 C ATOM 387 C THR A 33 -6.331 -2.865 -4.493 1.00 0.58 C ATOM 388 O THR A 33 -5.393 -2.441 -5.162 1.00 0.78 O ATOM 389 CB THR A 33 -8.123 -3.137 -6.202 1.00 0.69 C ATOM 390 OG1 THR A 33 -9.103 -2.254 -5.625 1.00 1.32 O ATOM 391 CG2 THR A 33 -8.810 -4.142 -7.115 1.00 1.25 C ATOM 0 H THR A 33 -9.151 -3.883 -4.047 1.00 0.49 H new ATOM 0 HA THR A 33 -6.795 -4.701 -5.491 1.00 0.60 H new ATOM 0 HB THR A 33 -7.417 -2.559 -6.798 1.00 0.69 H new ATOM 0 HG1 THR A 33 -8.657 -1.613 -5.033 1.00 1.32 H new ATOM 0 HG21 THR A 33 -9.356 -3.611 -7.895 1.00 1.25 H new ATOM 0 HG22 THR A 33 -8.061 -4.789 -7.573 1.00 1.25 H new ATOM 0 HG23 THR A 33 -9.505 -4.747 -6.533 1.00 1.25 H new ATOM 399 N CYS A 34 -6.524 -2.508 -3.239 1.00 0.46 N ATOM 400 CA CYS A 34 -5.694 -1.499 -2.597 1.00 0.49 C ATOM 401 C CYS A 34 -4.862 -2.101 -1.477 1.00 0.51 C ATOM 402 O CYS A 34 -4.212 -1.387 -0.718 1.00 0.63 O ATOM 403 CB CYS A 34 -6.593 -0.390 -2.066 1.00 0.45 C ATOM 404 SG CYS A 34 -7.798 0.172 -3.302 1.00 0.58 S ATOM 0 H CYS A 34 -7.250 -2.901 -2.640 1.00 0.46 H new ATOM 0 HA CYS A 34 -4.998 -1.089 -3.329 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -7.122 -0.746 -1.182 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -5.978 0.453 -1.751 1.00 0.45 H new ATOM 409 N PHE A 35 -4.880 -3.418 -1.384 1.00 0.48 N ATOM 410 CA PHE A 35 -4.123 -4.109 -0.358 1.00 0.50 C ATOM 411 C PHE A 35 -2.720 -4.438 -0.853 1.00 0.56 C ATOM 412 O PHE A 35 -1.840 -4.805 -0.072 1.00 1.05 O ATOM 413 CB PHE A 35 -4.844 -5.381 0.069 1.00 0.48 C ATOM 414 CG PHE A 35 -4.159 -6.102 1.191 1.00 0.45 C ATOM 415 CD1 PHE A 35 -4.011 -5.495 2.426 1.00 1.09 C ATOM 416 CD2 PHE A 35 -3.659 -7.380 1.011 1.00 0.91 C ATOM 417 CE1 PHE A 35 -3.382 -6.152 3.462 1.00 1.08 C ATOM 418 CE2 PHE A 35 -3.029 -8.041 2.046 1.00 0.93 C ATOM 419 CZ PHE A 35 -2.894 -7.425 3.271 1.00 0.43 C ATOM 0 H PHE A 35 -5.410 -4.029 -2.006 1.00 0.48 H new ATOM 0 HA PHE A 35 -4.037 -3.449 0.505 1.00 0.50 H new ATOM 0 HB2 PHE A 35 -5.860 -5.130 0.374 1.00 0.48 H new ATOM 0 HB3 PHE A 35 -4.925 -6.050 -0.788 1.00 0.48 H new ATOM 0 HD1 PHE A 35 -4.392 -4.496 2.580 1.00 1.09 H new ATOM 0 HD2 PHE A 35 -3.763 -7.865 0.051 1.00 0.91 H new ATOM 0 HE1 PHE A 35 -3.272 -5.669 4.422 1.00 1.08 H new ATOM 0 HE2 PHE A 35 -2.643 -9.038 1.896 1.00 0.93 H new ATOM 0 HZ PHE A 35 -2.404 -7.942 4.083 1.00 0.43 H new ATOM 429 N HIS A 36 -2.502 -4.305 -2.149 1.00 0.44 N ATOM 430 CA HIS A 36 -1.194 -4.603 -2.705 1.00 0.42 C ATOM 431 C HIS A 36 -0.281 -3.381 -2.610 1.00 0.39 C ATOM 432 O HIS A 36 -0.746 -2.293 -2.281 1.00 0.52 O ATOM 433 CB HIS A 36 -1.285 -5.168 -4.137 1.00 0.60 C ATOM 434 CG HIS A 36 -1.972 -4.304 -5.149 1.00 0.57 C ATOM 435 ND1 HIS A 36 -3.029 -4.749 -5.915 1.00 0.83 N ATOM 436 CD2 HIS A 36 -1.710 -3.050 -5.572 1.00 0.88 C ATOM 437 CE1 HIS A 36 -3.383 -3.805 -6.763 1.00 1.11 C ATOM 438 NE2 HIS A 36 -2.601 -2.763 -6.577 1.00 1.15 N ATOM 0 H HIS A 36 -3.200 -3.998 -2.826 1.00 0.44 H new ATOM 0 HA HIS A 36 -0.745 -5.395 -2.105 1.00 0.42 H new ATOM 0 HB2 HIS A 36 -0.274 -5.370 -4.490 1.00 0.60 H new ATOM 0 HB3 HIS A 36 -1.805 -6.125 -4.095 1.00 0.60 H new ATOM 0 HD1 HIS A 36 -3.468 -5.666 -5.837 1.00 0.83 H new ATOM 0 HD2 HIS A 36 -0.942 -2.393 -5.191 1.00 0.88 H new ATOM 0 HE1 HIS A 36 -4.180 -3.874 -7.488 1.00 1.11 H new ATOM 447 N CYS A 37 1.000 -3.568 -2.918 1.00 0.34 N ATOM 448 CA CYS A 37 2.042 -2.607 -2.564 1.00 0.37 C ATOM 449 C CYS A 37 1.711 -1.185 -2.991 1.00 0.45 C ATOM 450 O CYS A 37 1.304 -0.924 -4.130 1.00 0.49 O ATOM 451 CB CYS A 37 3.373 -3.029 -3.172 1.00 0.37 C ATOM 452 SG CYS A 37 4.812 -2.124 -2.514 1.00 0.76 S ATOM 0 H CYS A 37 1.345 -4.387 -3.418 1.00 0.34 H new ATOM 0 HA CYS A 37 2.109 -2.607 -1.476 1.00 0.37 H new ATOM 0 HB2 CYS A 37 3.518 -4.095 -2.999 1.00 0.37 H new ATOM 0 HB3 CYS A 37 3.329 -2.885 -4.252 1.00 0.37 H new ATOM 457 N MET A 38 1.871 -0.282 -2.033 1.00 0.50 N ATOM 458 CA MET A 38 1.680 1.145 -2.245 1.00 0.59 C ATOM 459 C MET A 38 2.842 1.745 -3.028 1.00 0.62 C ATOM 460 O MET A 38 2.665 2.702 -3.780 1.00 0.75 O ATOM 461 CB MET A 38 1.553 1.860 -0.897 1.00 0.71 C ATOM 462 CG MET A 38 0.383 1.378 -0.058 1.00 0.68 C ATOM 463 SD MET A 38 -1.211 1.786 -0.793 1.00 1.22 S ATOM 464 CE MET A 38 -2.313 0.986 0.370 1.00 0.92 C ATOM 0 H MET A 38 2.139 -0.522 -1.079 1.00 0.50 H new ATOM 0 HA MET A 38 0.766 1.280 -2.823 1.00 0.59 H new ATOM 0 HB2 MET A 38 2.475 1.720 -0.333 1.00 0.71 H new ATOM 0 HB3 MET A 38 1.446 2.931 -1.072 1.00 0.71 H new ATOM 0 HG2 MET A 38 0.454 0.298 0.071 1.00 0.68 H new ATOM 0 HG3 MET A 38 0.445 1.822 0.935 1.00 0.68 H new ATOM 0 HE1 MET A 38 -3.219 0.669 -0.146 1.00 0.92 H new ATOM 0 HE2 MET A 38 -1.818 0.116 0.801 1.00 0.92 H new ATOM 0 HE3 MET A 38 -2.574 1.685 1.164 1.00 0.92 H new ATOM 474 N ALA A 39 4.028 1.176 -2.846 1.00 0.58 N ATOM 475 CA ALA A 39 5.248 1.771 -3.379 1.00 0.68 C ATOM 476 C ALA A 39 5.437 1.441 -4.853 1.00 0.70 C ATOM 477 O ALA A 39 5.599 2.343 -5.678 1.00 0.91 O ATOM 478 CB ALA A 39 6.449 1.328 -2.565 1.00 0.69 C ATOM 0 H ALA A 39 4.171 0.305 -2.335 1.00 0.58 H new ATOM 0 HA ALA A 39 5.154 2.854 -3.301 1.00 0.68 H new ATOM 0 HB1 ALA A 39 7.353 1.780 -2.974 1.00 0.69 H new ATOM 0 HB2 ALA A 39 6.323 1.643 -1.529 1.00 0.69 H new ATOM 0 HB3 ALA A 39 6.536 0.242 -2.606 1.00 0.69 H new ATOM 484 N CYS A 40 5.415 0.155 -5.192 1.00 0.62 N ATOM 485 CA CYS A 40 5.519 -0.239 -6.586 1.00 0.68 C ATOM 486 C CYS A 40 4.135 -0.575 -7.117 1.00 0.75 C ATOM 487 O CYS A 40 3.436 0.296 -7.631 1.00 1.38 O ATOM 488 CB CYS A 40 6.505 -1.412 -6.787 1.00 0.67 C ATOM 489 SG CYS A 40 6.103 -2.969 -5.905 1.00 0.71 S ATOM 0 H CYS A 40 5.328 -0.617 -4.531 1.00 0.62 H new ATOM 0 HA CYS A 40 5.926 0.598 -7.153 1.00 0.68 H new ATOM 0 HB2 CYS A 40 6.567 -1.629 -7.853 1.00 0.67 H new ATOM 0 HB3 CYS A 40 7.495 -1.085 -6.470 1.00 0.67 H new ATOM 494 N ARG A 41 3.762 -1.835 -6.972 1.00 0.60 N ATOM 495 CA ARG A 41 2.406 -2.309 -7.228 1.00 0.61 C ATOM 496 C ARG A 41 2.355 -3.834 -7.090 1.00 0.53 C ATOM 497 O ARG A 41 1.442 -4.486 -7.593 1.00 0.68 O ATOM 498 CB ARG A 41 1.906 -1.879 -8.613 1.00 0.78 C ATOM 499 CG ARG A 41 0.391 -1.773 -8.691 1.00 1.14 C ATOM 500 CD ARG A 41 -0.160 -0.858 -7.602 1.00 1.17 C ATOM 501 NE ARG A 41 0.181 0.547 -7.811 1.00 1.62 N ATOM 502 CZ ARG A 41 0.123 1.484 -6.861 1.00 1.99 C ATOM 503 NH1 ARG A 41 -0.127 1.157 -5.597 1.00 2.00 N ATOM 504 NH2 ARG A 41 0.353 2.750 -7.169 1.00 2.78 N ATOM 0 H ARG A 41 4.400 -2.571 -6.669 1.00 0.60 H new ATOM 0 HA ARG A 41 1.745 -1.857 -6.489 1.00 0.61 H new ATOM 0 HB2 ARG A 41 2.346 -0.915 -8.869 1.00 0.78 H new ATOM 0 HB3 ARG A 41 2.253 -2.596 -9.357 1.00 0.78 H new ATOM 0 HG2 ARG A 41 0.101 -1.391 -9.670 1.00 1.14 H new ATOM 0 HG3 ARG A 41 -0.050 -2.765 -8.593 1.00 1.14 H new ATOM 0 HD2 ARG A 41 -1.244 -0.961 -7.563 1.00 1.17 H new ATOM 0 HD3 ARG A 41 0.226 -1.180 -6.635 1.00 1.17 H new ATOM 0 HE ARG A 41 0.483 0.831 -8.743 1.00 1.62 H new ATOM 0 HH11 ARG A 41 -0.277 0.181 -5.343 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -0.169 1.882 -4.881 1.00 2.00 H new ATOM 0 HH21 ARG A 41 0.574 3.009 -8.131 1.00 2.78 H new ATOM 0 HH22 ARG A 41 0.309 3.467 -6.445 1.00 2.78 H new ATOM 518 N LYS A 42 3.350 -4.392 -6.396 1.00 0.43 N ATOM 519 CA LYS A 42 3.420 -5.824 -6.122 1.00 0.42 C ATOM 520 C LYS A 42 2.125 -6.304 -5.481 1.00 0.36 C ATOM 521 O LYS A 42 1.617 -5.673 -4.557 1.00 0.35 O ATOM 522 CB LYS A 42 4.593 -6.097 -5.180 1.00 0.46 C ATOM 523 CG LYS A 42 4.727 -7.544 -4.733 1.00 0.51 C ATOM 524 CD LYS A 42 5.454 -8.395 -5.761 1.00 1.00 C ATOM 525 CE LYS A 42 5.693 -9.804 -5.235 1.00 1.15 C ATOM 526 NZ LYS A 42 6.496 -10.629 -6.174 1.00 1.80 N ATOM 0 H LYS A 42 4.130 -3.860 -6.009 1.00 0.43 H new ATOM 0 HA LYS A 42 3.565 -6.362 -7.059 1.00 0.42 H new ATOM 0 HB2 LYS A 42 5.516 -5.797 -5.676 1.00 0.46 H new ATOM 0 HB3 LYS A 42 4.486 -5.467 -4.297 1.00 0.46 H new ATOM 0 HG2 LYS A 42 5.265 -7.582 -3.786 1.00 0.51 H new ATOM 0 HG3 LYS A 42 3.736 -7.961 -4.554 1.00 0.51 H new ATOM 0 HD2 LYS A 42 4.869 -8.441 -6.679 1.00 1.00 H new ATOM 0 HD3 LYS A 42 6.407 -7.931 -6.013 1.00 1.00 H new ATOM 0 HE2 LYS A 42 6.205 -9.749 -4.275 1.00 1.15 H new ATOM 0 HE3 LYS A 42 4.734 -10.290 -5.057 1.00 1.15 H new ATOM 0 HZ1 LYS A 42 6.632 -11.579 -5.772 1.00 1.80 H new ATOM 0 HZ2 LYS A 42 5.997 -10.706 -7.083 1.00 1.80 H new ATOM 0 HZ3 LYS A 42 7.422 -10.181 -6.325 1.00 1.80 H new ATOM 540 N ALA A 43 1.584 -7.407 -5.972 1.00 0.41 N ATOM 541 CA ALA A 43 0.361 -7.954 -5.412 1.00 0.42 C ATOM 542 C ALA A 43 0.662 -8.711 -4.125 1.00 0.39 C ATOM 543 O ALA A 43 1.066 -9.876 -4.154 1.00 0.54 O ATOM 544 CB ALA A 43 -0.334 -8.858 -6.421 1.00 0.53 C ATOM 0 H ALA A 43 1.970 -7.938 -6.753 1.00 0.41 H new ATOM 0 HA ALA A 43 -0.312 -7.130 -5.177 1.00 0.42 H new ATOM 0 HB1 ALA A 43 -1.248 -9.258 -5.982 1.00 0.53 H new ATOM 0 HB2 ALA A 43 -0.581 -8.284 -7.314 1.00 0.53 H new ATOM 0 HB3 ALA A 43 0.329 -9.680 -6.690 1.00 0.53 H new ATOM 550 N LEU A 44 0.488 -8.038 -2.994 1.00 0.35 N ATOM 551 CA LEU A 44 0.728 -8.652 -1.697 1.00 0.34 C ATOM 552 C LEU A 44 -0.352 -9.663 -1.359 1.00 0.41 C ATOM 553 O LEU A 44 -1.510 -9.524 -1.761 1.00 0.47 O ATOM 554 CB LEU A 44 0.810 -7.599 -0.585 1.00 0.31 C ATOM 555 CG LEU A 44 2.180 -6.938 -0.400 1.00 0.25 C ATOM 556 CD1 LEU A 44 3.271 -7.985 -0.257 1.00 0.28 C ATOM 557 CD2 LEU A 44 2.495 -6.008 -1.552 1.00 0.27 C ATOM 0 H LEU A 44 0.181 -7.066 -2.950 1.00 0.35 H new ATOM 0 HA LEU A 44 1.686 -9.167 -1.763 1.00 0.34 H new ATOM 0 HB2 LEU A 44 0.076 -6.820 -0.791 1.00 0.31 H new ATOM 0 HB3 LEU A 44 0.522 -8.067 0.356 1.00 0.31 H new ATOM 0 HG LEU A 44 2.142 -6.349 0.516 1.00 0.25 H new ATOM 0 HD11 LEU A 44 4.234 -7.491 -0.127 1.00 0.28 H new ATOM 0 HD12 LEU A 44 3.064 -8.610 0.611 1.00 0.28 H new ATOM 0 HD13 LEU A 44 3.299 -8.606 -1.153 1.00 0.28 H new ATOM 0 HD21 LEU A 44 3.473 -5.552 -1.395 1.00 0.27 H new ATOM 0 HD22 LEU A 44 2.503 -6.573 -2.484 1.00 0.27 H new ATOM 0 HD23 LEU A 44 1.736 -5.228 -1.608 1.00 0.27 H new ATOM 569 N ASP A 45 0.049 -10.684 -0.625 1.00 0.47 N ATOM 570 CA ASP A 45 -0.861 -11.704 -0.145 1.00 0.57 C ATOM 571 C ASP A 45 -0.956 -11.572 1.370 1.00 0.55 C ATOM 572 O ASP A 45 -0.239 -10.753 1.947 1.00 0.54 O ATOM 573 CB ASP A 45 -0.351 -13.096 -0.554 1.00 0.71 C ATOM 574 CG ASP A 45 -1.389 -14.188 -0.394 1.00 1.35 C ATOM 575 OD1 ASP A 45 -2.352 -14.213 -1.184 1.00 1.65 O ATOM 576 OD2 ASP A 45 -1.250 -15.017 0.530 1.00 2.17 O ATOM 0 H ASP A 45 1.019 -10.829 -0.345 1.00 0.47 H new ATOM 0 HA ASP A 45 -1.851 -11.578 -0.583 1.00 0.57 H new ATOM 0 HB2 ASP A 45 -0.025 -13.064 -1.594 1.00 0.71 H new ATOM 0 HB3 ASP A 45 0.524 -13.345 0.047 1.00 0.71 H new ATOM 581 N SER A 46 -1.797 -12.354 2.023 1.00 0.66 N ATOM 582 CA SER A 46 -2.009 -12.192 3.458 1.00 0.71 C ATOM 583 C SER A 46 -0.713 -12.388 4.252 1.00 0.65 C ATOM 584 O SER A 46 -0.513 -11.770 5.298 1.00 0.73 O ATOM 585 CB SER A 46 -3.091 -13.161 3.940 1.00 0.90 C ATOM 586 OG SER A 46 -2.894 -14.456 3.395 1.00 1.58 O ATOM 0 H SER A 46 -2.341 -13.101 1.592 1.00 0.66 H new ATOM 0 HA SER A 46 -2.342 -11.169 3.634 1.00 0.71 H new ATOM 0 HB2 SER A 46 -3.077 -13.215 5.029 1.00 0.90 H new ATOM 0 HB3 SER A 46 -4.073 -12.787 3.652 1.00 0.90 H new ATOM 0 HG SER A 46 -3.597 -15.058 3.719 1.00 1.58 H new ATOM 592 N THR A 47 0.180 -13.219 3.732 1.00 0.63 N ATOM 593 CA THR A 47 1.392 -13.580 4.456 1.00 0.71 C ATOM 594 C THR A 47 2.623 -12.783 3.997 1.00 0.63 C ATOM 595 O THR A 47 3.611 -12.689 4.729 1.00 0.85 O ATOM 596 CB THR A 47 1.669 -15.097 4.315 1.00 0.89 C ATOM 597 OG1 THR A 47 2.815 -15.476 5.089 1.00 1.60 O ATOM 598 CG2 THR A 47 1.888 -15.482 2.860 1.00 1.71 C ATOM 0 H THR A 47 0.089 -13.655 2.814 1.00 0.63 H new ATOM 0 HA THR A 47 1.217 -13.328 5.502 1.00 0.71 H new ATOM 0 HB THR A 47 0.793 -15.627 4.689 1.00 0.89 H new ATOM 0 HG1 THR A 47 2.974 -16.438 4.989 1.00 1.60 H new ATOM 0 HG21 THR A 47 2.080 -16.553 2.792 1.00 1.71 H new ATOM 0 HG22 THR A 47 0.998 -15.235 2.281 1.00 1.71 H new ATOM 0 HG23 THR A 47 2.743 -14.934 2.463 1.00 1.71 H new ATOM 606 N THR A 48 2.569 -12.182 2.814 1.00 0.46 N ATOM 607 CA THR A 48 3.766 -11.582 2.228 1.00 0.43 C ATOM 608 C THR A 48 3.888 -10.083 2.515 1.00 0.33 C ATOM 609 O THR A 48 4.982 -9.524 2.412 1.00 0.36 O ATOM 610 CB THR A 48 3.824 -11.818 0.708 1.00 0.50 C ATOM 611 OG1 THR A 48 2.569 -11.475 0.108 1.00 0.51 O ATOM 612 CG2 THR A 48 4.161 -13.269 0.395 1.00 0.66 C ATOM 0 H THR A 48 1.725 -12.097 2.248 1.00 0.46 H new ATOM 0 HA THR A 48 4.609 -12.081 2.707 1.00 0.43 H new ATOM 0 HB THR A 48 4.608 -11.183 0.297 1.00 0.50 H new ATOM 0 HG1 THR A 48 2.688 -11.363 -0.858 1.00 0.51 H new ATOM 0 HG21 THR A 48 4.196 -13.410 -0.685 1.00 0.66 H new ATOM 0 HG22 THR A 48 5.131 -13.518 0.825 1.00 0.66 H new ATOM 0 HG23 THR A 48 3.398 -13.920 0.821 1.00 0.66 H new ATOM 620 N VAL A 49 2.789 -9.435 2.883 1.00 0.33 N ATOM 621 CA VAL A 49 2.799 -7.991 3.119 1.00 0.30 C ATOM 622 C VAL A 49 3.688 -7.612 4.299 1.00 0.30 C ATOM 623 O VAL A 49 3.574 -8.170 5.390 1.00 0.36 O ATOM 624 CB VAL A 49 1.370 -7.428 3.336 1.00 0.35 C ATOM 625 CG1 VAL A 49 0.533 -8.383 4.175 1.00 0.46 C ATOM 626 CG2 VAL A 49 1.417 -6.053 3.985 1.00 0.51 C ATOM 0 H VAL A 49 1.883 -9.881 3.025 1.00 0.33 H new ATOM 0 HA VAL A 49 3.213 -7.541 2.217 1.00 0.30 H new ATOM 0 HB VAL A 49 0.900 -7.327 2.358 1.00 0.35 H new ATOM 0 HG11 VAL A 49 -0.465 -7.967 4.314 1.00 0.46 H new ATOM 0 HG12 VAL A 49 0.458 -9.344 3.666 1.00 0.46 H new ATOM 0 HG13 VAL A 49 1.006 -8.523 5.147 1.00 0.46 H new ATOM 0 HG21 VAL A 49 0.402 -5.682 4.125 1.00 0.51 H new ATOM 0 HG22 VAL A 49 1.914 -6.124 4.952 1.00 0.51 H new ATOM 0 HG23 VAL A 49 1.969 -5.366 3.343 1.00 0.51 H new ATOM 636 N ALA A 50 4.587 -6.665 4.060 1.00 0.29 N ATOM 637 CA ALA A 50 5.453 -6.153 5.108 1.00 0.34 C ATOM 638 C ALA A 50 4.890 -4.851 5.662 1.00 0.34 C ATOM 639 O ALA A 50 4.914 -3.817 4.993 1.00 0.36 O ATOM 640 CB ALA A 50 6.864 -5.940 4.577 1.00 0.38 C ATOM 0 H ALA A 50 4.733 -6.237 3.146 1.00 0.29 H new ATOM 0 HA ALA A 50 5.498 -6.886 5.914 1.00 0.34 H new ATOM 0 HB1 ALA A 50 7.499 -5.556 5.375 1.00 0.38 H new ATOM 0 HB2 ALA A 50 7.265 -6.888 4.218 1.00 0.38 H new ATOM 0 HB3 ALA A 50 6.840 -5.223 3.756 1.00 0.38 H new ATOM 646 N ALA A 51 4.367 -4.915 6.872 1.00 0.39 N ATOM 647 CA ALA A 51 3.813 -3.748 7.528 1.00 0.42 C ATOM 648 C ALA A 51 4.833 -3.109 8.458 1.00 0.48 C ATOM 649 O ALA A 51 5.658 -3.797 9.061 1.00 0.68 O ATOM 650 CB ALA A 51 2.554 -4.124 8.293 1.00 0.54 C ATOM 0 H ALA A 51 4.315 -5.771 7.424 1.00 0.39 H new ATOM 0 HA ALA A 51 3.553 -3.017 6.763 1.00 0.42 H new ATOM 0 HB1 ALA A 51 2.147 -3.239 8.782 1.00 0.54 H new ATOM 0 HB2 ALA A 51 1.815 -4.529 7.601 1.00 0.54 H new ATOM 0 HB3 ALA A 51 2.796 -4.875 9.045 1.00 0.54 H new ATOM 656 N HIS A 52 4.777 -1.795 8.564 1.00 0.56 N ATOM 657 CA HIS A 52 5.684 -1.050 9.420 1.00 0.64 C ATOM 658 C HIS A 52 4.929 0.072 10.121 1.00 0.68 C ATOM 659 O HIS A 52 4.832 1.178 9.595 1.00 0.71 O ATOM 660 CB HIS A 52 6.840 -0.485 8.577 1.00 0.74 C ATOM 661 CG HIS A 52 7.840 0.339 9.341 1.00 0.93 C ATOM 662 ND1 HIS A 52 9.000 -0.183 9.874 1.00 1.45 N ATOM 663 CD2 HIS A 52 7.857 1.661 9.643 1.00 1.28 C ATOM 664 CE1 HIS A 52 9.678 0.780 10.471 1.00 1.49 C ATOM 665 NE2 HIS A 52 9.008 1.907 10.343 1.00 1.32 N ATOM 0 H HIS A 52 4.105 -1.215 8.062 1.00 0.56 H new ATOM 0 HA HIS A 52 6.097 -1.713 10.180 1.00 0.64 H new ATOM 0 HB2 HIS A 52 7.363 -1.315 8.102 1.00 0.74 H new ATOM 0 HB3 HIS A 52 6.422 0.127 7.778 1.00 0.74 H new ATOM 0 HD2 HIS A 52 7.102 2.387 9.380 1.00 1.28 H new ATOM 0 HE1 HIS A 52 10.624 0.663 10.979 1.00 1.49 H new ATOM 0 HE2 HIS A 52 9.299 2.815 10.706 1.00 1.32 H new ATOM 674 N GLU A 53 4.388 -0.236 11.301 1.00 0.82 N ATOM 675 CA GLU A 53 3.676 0.738 12.134 1.00 0.97 C ATOM 676 C GLU A 53 2.403 1.246 11.455 1.00 0.94 C ATOM 677 O GLU A 53 1.299 0.801 11.778 1.00 1.26 O ATOM 678 CB GLU A 53 4.598 1.897 12.508 1.00 1.10 C ATOM 679 CG GLU A 53 5.731 1.483 13.434 1.00 1.47 C ATOM 680 CD GLU A 53 6.793 2.549 13.578 1.00 1.74 C ATOM 681 OE1 GLU A 53 6.485 3.640 14.101 1.00 2.26 O ATOM 682 OE2 GLU A 53 7.941 2.302 13.154 1.00 2.36 O ATOM 0 H GLU A 53 4.431 -1.170 11.708 1.00 0.82 H new ATOM 0 HA GLU A 53 3.370 0.230 13.048 1.00 0.97 H new ATOM 0 HB2 GLU A 53 5.018 2.327 11.599 1.00 1.10 H new ATOM 0 HB3 GLU A 53 4.011 2.680 12.989 1.00 1.10 H new ATOM 0 HG2 GLU A 53 5.323 1.249 14.417 1.00 1.47 H new ATOM 0 HG3 GLU A 53 6.189 0.570 13.054 1.00 1.47 H new ATOM 689 N SER A 54 2.554 2.169 10.519 1.00 0.83 N ATOM 690 CA SER A 54 1.425 2.706 9.779 1.00 0.94 C ATOM 691 C SER A 54 1.668 2.562 8.280 1.00 0.85 C ATOM 692 O SER A 54 1.147 3.332 7.473 1.00 1.06 O ATOM 693 CB SER A 54 1.206 4.175 10.157 1.00 1.17 C ATOM 694 OG SER A 54 2.419 4.907 10.072 1.00 1.85 O ATOM 0 H SER A 54 3.456 2.564 10.253 1.00 0.83 H new ATOM 0 HA SER A 54 0.526 2.146 10.036 1.00 0.94 H new ATOM 0 HB2 SER A 54 0.462 4.618 9.495 1.00 1.17 H new ATOM 0 HB3 SER A 54 0.809 4.238 11.170 1.00 1.17 H new ATOM 0 HG SER A 54 2.255 5.842 10.316 1.00 1.85 H new ATOM 700 N GLU A 55 2.469 1.569 7.918 1.00 0.70 N ATOM 701 CA GLU A 55 2.843 1.359 6.527 1.00 0.72 C ATOM 702 C GLU A 55 2.652 -0.096 6.121 1.00 0.62 C ATOM 703 O GLU A 55 2.661 -0.990 6.966 1.00 0.87 O ATOM 704 CB GLU A 55 4.305 1.751 6.304 1.00 0.88 C ATOM 705 CG GLU A 55 4.661 3.153 6.770 1.00 1.09 C ATOM 706 CD GLU A 55 6.092 3.524 6.443 1.00 1.79 C ATOM 707 OE1 GLU A 55 6.996 2.698 6.686 1.00 2.50 O ATOM 708 OE2 GLU A 55 6.316 4.636 5.920 1.00 2.34 O ATOM 0 H GLU A 55 2.872 0.896 8.570 1.00 0.70 H new ATOM 0 HA GLU A 55 2.196 1.986 5.914 1.00 0.72 H new ATOM 0 HB2 GLU A 55 4.943 1.036 6.824 1.00 0.88 H new ATOM 0 HB3 GLU A 55 4.532 1.667 5.241 1.00 0.88 H new ATOM 0 HG2 GLU A 55 3.987 3.870 6.303 1.00 1.09 H new ATOM 0 HG3 GLU A 55 4.507 3.225 7.847 1.00 1.09 H new ATOM 715 N ILE A 56 2.472 -0.313 4.827 1.00 0.51 N ATOM 716 CA ILE A 56 2.411 -1.654 4.249 1.00 0.40 C ATOM 717 C ILE A 56 3.013 -1.628 2.844 1.00 0.36 C ATOM 718 O ILE A 56 2.636 -0.797 2.010 1.00 0.42 O ATOM 719 CB ILE A 56 0.955 -2.215 4.206 1.00 0.44 C ATOM 720 CG1 ILE A 56 0.679 -2.957 2.890 1.00 0.42 C ATOM 721 CG2 ILE A 56 -0.067 -1.112 4.417 1.00 0.59 C ATOM 722 CD1 ILE A 56 -0.736 -3.484 2.774 1.00 0.51 C ATOM 0 H ILE A 56 2.363 0.436 4.143 1.00 0.51 H new ATOM 0 HA ILE A 56 2.988 -2.322 4.889 1.00 0.40 H new ATOM 0 HB ILE A 56 0.860 -2.929 5.024 1.00 0.44 H new ATOM 0 HG12 ILE A 56 0.876 -2.284 2.055 1.00 0.42 H new ATOM 0 HG13 ILE A 56 1.376 -3.790 2.800 1.00 0.42 H new ATOM 0 HG21 ILE A 56 -1.071 -1.535 4.382 1.00 0.59 H new ATOM 0 HG22 ILE A 56 0.096 -0.646 5.389 1.00 0.59 H new ATOM 0 HG23 ILE A 56 0.039 -0.363 3.633 1.00 0.59 H new ATOM 0 HD11 ILE A 56 -0.857 -3.996 1.819 1.00 0.51 H new ATOM 0 HD12 ILE A 56 -0.932 -4.183 3.587 1.00 0.51 H new ATOM 0 HD13 ILE A 56 -1.439 -2.653 2.832 1.00 0.51 H new ATOM 734 N TYR A 57 3.980 -2.509 2.601 1.00 0.30 N ATOM 735 CA TYR A 57 4.628 -2.604 1.296 1.00 0.31 C ATOM 736 C TYR A 57 5.002 -4.042 0.999 1.00 0.25 C ATOM 737 O TYR A 57 4.816 -4.929 1.836 1.00 0.25 O ATOM 738 CB TYR A 57 5.909 -1.752 1.232 1.00 0.39 C ATOM 739 CG TYR A 57 5.745 -0.313 1.663 1.00 0.42 C ATOM 740 CD1 TYR A 57 5.251 0.637 0.781 1.00 1.06 C ATOM 741 CD2 TYR A 57 6.079 0.095 2.947 1.00 1.12 C ATOM 742 CE1 TYR A 57 5.094 1.953 1.161 1.00 1.11 C ATOM 743 CE2 TYR A 57 5.924 1.412 3.339 1.00 1.17 C ATOM 744 CZ TYR A 57 5.458 2.331 2.475 1.00 0.63 C ATOM 745 OH TYR A 57 5.284 3.654 2.823 1.00 0.76 O ATOM 0 H TYR A 57 4.333 -3.169 3.294 1.00 0.30 H new ATOM 0 HA TYR A 57 3.915 -2.233 0.559 1.00 0.31 H new ATOM 0 HB2 TYR A 57 6.669 -2.218 1.859 1.00 0.39 H new ATOM 0 HB3 TYR A 57 6.286 -1.768 0.210 1.00 0.39 H new ATOM 0 HD1 TYR A 57 4.984 0.340 -0.223 1.00 1.06 H new ATOM 0 HD2 TYR A 57 6.466 -0.627 3.651 1.00 1.12 H new ATOM 0 HE1 TYR A 57 4.700 2.682 0.468 1.00 1.11 H new ATOM 0 HE2 TYR A 57 6.179 1.705 4.347 1.00 1.17 H new ATOM 0 HH TYR A 57 5.569 3.788 3.751 1.00 0.76 H new ATOM 755 N CYS A 58 5.511 -4.270 -0.202 1.00 0.26 N ATOM 756 CA CYS A 58 6.054 -5.563 -0.550 1.00 0.27 C ATOM 757 C CYS A 58 7.435 -5.721 0.079 1.00 0.28 C ATOM 758 O CYS A 58 8.021 -4.747 0.566 1.00 0.35 O ATOM 759 CB CYS A 58 6.136 -5.723 -2.072 1.00 0.46 C ATOM 760 SG CYS A 58 7.467 -4.771 -2.878 1.00 0.91 S ATOM 0 H CYS A 58 5.557 -3.575 -0.947 1.00 0.26 H new ATOM 0 HA CYS A 58 5.394 -6.341 -0.165 1.00 0.27 H new ATOM 0 HB2 CYS A 58 6.274 -6.779 -2.304 1.00 0.46 H new ATOM 0 HB3 CYS A 58 5.182 -5.423 -2.505 1.00 0.46 H new ATOM 765 N LYS A 59 7.959 -6.936 0.060 1.00 0.34 N ATOM 766 CA LYS A 59 9.281 -7.202 0.611 1.00 0.41 C ATOM 767 C LYS A 59 10.363 -6.473 -0.185 1.00 0.41 C ATOM 768 O LYS A 59 11.472 -6.261 0.305 1.00 0.48 O ATOM 769 CB LYS A 59 9.572 -8.702 0.607 1.00 0.55 C ATOM 770 CG LYS A 59 8.692 -9.508 1.548 1.00 0.64 C ATOM 771 CD LYS A 59 9.000 -10.995 1.448 1.00 0.87 C ATOM 772 CE LYS A 59 8.249 -11.802 2.495 1.00 1.30 C ATOM 773 NZ LYS A 59 8.644 -11.428 3.880 1.00 1.96 N ATOM 0 H LYS A 59 7.491 -7.754 -0.330 1.00 0.34 H new ATOM 0 HA LYS A 59 9.291 -6.835 1.637 1.00 0.41 H new ATOM 0 HB2 LYS A 59 9.446 -9.083 -0.406 1.00 0.55 H new ATOM 0 HB3 LYS A 59 10.616 -8.859 0.879 1.00 0.55 H new ATOM 0 HG2 LYS A 59 8.845 -9.170 2.573 1.00 0.64 H new ATOM 0 HG3 LYS A 59 7.643 -9.334 1.308 1.00 0.64 H new ATOM 0 HD2 LYS A 59 8.735 -11.354 0.454 1.00 0.87 H new ATOM 0 HD3 LYS A 59 10.072 -11.152 1.568 1.00 0.87 H new ATOM 0 HE2 LYS A 59 7.177 -11.648 2.370 1.00 1.30 H new ATOM 0 HE3 LYS A 59 8.439 -12.864 2.339 1.00 1.30 H new ATOM 0 HZ1 LYS A 59 8.342 -12.172 4.540 1.00 1.96 H new ATOM 0 HZ2 LYS A 59 9.677 -11.320 3.929 1.00 1.96 H new ATOM 0 HZ3 LYS A 59 8.190 -10.529 4.140 1.00 1.96 H new ATOM 787 N VAL A 60 10.038 -6.088 -1.407 1.00 0.44 N ATOM 788 CA VAL A 60 11.013 -5.472 -2.288 1.00 0.52 C ATOM 789 C VAL A 60 11.214 -4.003 -1.931 1.00 0.48 C ATOM 790 O VAL A 60 12.343 -3.558 -1.718 1.00 0.52 O ATOM 791 CB VAL A 60 10.596 -5.594 -3.765 1.00 0.62 C ATOM 792 CG1 VAL A 60 11.715 -5.122 -4.678 1.00 0.85 C ATOM 793 CG2 VAL A 60 10.204 -7.025 -4.095 1.00 0.78 C ATOM 0 H VAL A 60 9.107 -6.191 -1.811 1.00 0.44 H new ATOM 0 HA VAL A 60 11.954 -6.005 -2.151 1.00 0.52 H new ATOM 0 HB VAL A 60 9.728 -4.955 -3.929 1.00 0.62 H new ATOM 0 HG11 VAL A 60 11.401 -5.216 -5.717 1.00 0.85 H new ATOM 0 HG12 VAL A 60 11.946 -4.079 -4.462 1.00 0.85 H new ATOM 0 HG13 VAL A 60 12.603 -5.732 -4.511 1.00 0.85 H new ATOM 0 HG21 VAL A 60 9.913 -7.090 -5.143 1.00 0.78 H new ATOM 0 HG22 VAL A 60 11.051 -7.686 -3.912 1.00 0.78 H new ATOM 0 HG23 VAL A 60 9.366 -7.327 -3.466 1.00 0.78 H new ATOM 803 N CYS A 61 10.114 -3.255 -1.847 1.00 0.44 N ATOM 804 CA CYS A 61 10.181 -1.836 -1.513 1.00 0.46 C ATOM 805 C CYS A 61 10.611 -1.632 -0.068 1.00 0.43 C ATOM 806 O CYS A 61 11.360 -0.698 0.238 1.00 0.49 O ATOM 807 CB CYS A 61 8.840 -1.154 -1.753 1.00 0.49 C ATOM 808 SG CYS A 61 8.300 -1.194 -3.485 1.00 0.64 S ATOM 0 H CYS A 61 9.170 -3.608 -2.005 1.00 0.44 H new ATOM 0 HA CYS A 61 10.927 -1.383 -2.166 1.00 0.46 H new ATOM 0 HB2 CYS A 61 8.082 -1.635 -1.134 1.00 0.49 H new ATOM 0 HB3 CYS A 61 8.907 -0.116 -1.426 1.00 0.49 H new ATOM 813 N TYR A 62 10.139 -2.505 0.817 1.00 0.38 N ATOM 814 CA TYR A 62 10.523 -2.436 2.216 1.00 0.42 C ATOM 815 C TYR A 62 12.024 -2.657 2.342 1.00 0.48 C ATOM 816 O TYR A 62 12.705 -1.962 3.100 1.00 0.55 O ATOM 817 CB TYR A 62 9.758 -3.475 3.047 1.00 0.46 C ATOM 818 CG TYR A 62 9.915 -3.274 4.538 1.00 0.54 C ATOM 819 CD1 TYR A 62 10.961 -3.866 5.234 1.00 0.65 C ATOM 820 CD2 TYR A 62 9.022 -2.480 5.248 1.00 0.60 C ATOM 821 CE1 TYR A 62 11.116 -3.667 6.593 1.00 0.77 C ATOM 822 CE2 TYR A 62 9.170 -2.283 6.607 1.00 0.73 C ATOM 823 CZ TYR A 62 10.216 -2.877 7.274 1.00 0.80 C ATOM 824 OH TYR A 62 10.375 -2.671 8.627 1.00 0.94 O ATOM 0 H TYR A 62 9.495 -3.262 0.589 1.00 0.38 H new ATOM 0 HA TYR A 62 10.270 -1.448 2.601 1.00 0.42 H new ATOM 0 HB2 TYR A 62 8.700 -3.430 2.790 1.00 0.46 H new ATOM 0 HB3 TYR A 62 10.108 -4.473 2.782 1.00 0.46 H new ATOM 0 HD1 TYR A 62 11.664 -4.492 4.705 1.00 0.65 H new ATOM 0 HD2 TYR A 62 8.200 -2.010 4.729 1.00 0.60 H new ATOM 0 HE1 TYR A 62 11.939 -4.129 7.119 1.00 0.77 H new ATOM 0 HE2 TYR A 62 8.466 -1.664 7.144 1.00 0.73 H new ATOM 0 HH TYR A 62 9.896 -1.858 8.893 1.00 0.94 H new ATOM 834 N GLY A 63 12.534 -3.615 1.574 1.00 0.51 N ATOM 835 CA GLY A 63 13.950 -3.908 1.581 1.00 0.62 C ATOM 836 C GLY A 63 14.798 -2.728 1.134 1.00 0.64 C ATOM 837 O GLY A 63 15.871 -2.500 1.680 1.00 0.80 O ATOM 0 H GLY A 63 11.983 -4.197 0.943 1.00 0.51 H new ATOM 0 HA2 GLY A 63 14.250 -4.205 2.586 1.00 0.62 H new ATOM 0 HA3 GLY A 63 14.144 -4.758 0.926 1.00 0.62 H new ATOM 841 N ARG A 64 14.309 -1.978 0.149 1.00 0.60 N ATOM 842 CA ARG A 64 15.046 -0.823 -0.363 1.00 0.68 C ATOM 843 C ARG A 64 15.017 0.324 0.637 1.00 0.71 C ATOM 844 O ARG A 64 16.056 0.796 1.097 1.00 0.84 O ATOM 845 CB ARG A 64 14.447 -0.312 -1.674 1.00 0.73 C ATOM 846 CG ARG A 64 14.355 -1.335 -2.787 1.00 1.17 C ATOM 847 CD ARG A 64 13.806 -0.686 -4.048 1.00 1.29 C ATOM 848 NE ARG A 64 13.395 -1.660 -5.056 1.00 1.76 N ATOM 849 CZ ARG A 64 12.195 -1.643 -5.639 1.00 2.22 C ATOM 850 NH1 ARG A 64 11.290 -0.744 -5.261 1.00 2.24 N ATOM 851 NH2 ARG A 64 11.906 -2.519 -6.592 1.00 3.11 N ATOM 0 H ARG A 64 13.413 -2.146 -0.308 1.00 0.60 H new ATOM 0 HA ARG A 64 16.070 -1.157 -0.531 1.00 0.68 H new ATOM 0 HB2 ARG A 64 13.447 0.071 -1.472 1.00 0.73 H new ATOM 0 HB3 ARG A 64 15.046 0.529 -2.024 1.00 0.73 H new ATOM 0 HG2 ARG A 64 15.340 -1.758 -2.985 1.00 1.17 H new ATOM 0 HG3 ARG A 64 13.710 -2.159 -2.482 1.00 1.17 H new ATOM 0 HD2 ARG A 64 12.953 -0.060 -3.786 1.00 1.29 H new ATOM 0 HD3 ARG A 64 14.565 -0.029 -4.473 1.00 1.29 H new ATOM 0 HE ARG A 64 14.057 -2.387 -5.327 1.00 1.76 H new ATOM 0 HH11 ARG A 64 11.515 -0.071 -4.528 1.00 2.24 H new ATOM 0 HH12 ARG A 64 10.371 -0.728 -5.704 1.00 2.24 H new ATOM 0 HH21 ARG A 64 12.602 -3.207 -6.880 1.00 3.11 H new ATOM 0 HH22 ARG A 64 10.988 -2.505 -7.037 1.00 3.11 H new ATOM 865 N ARG A 65 13.809 0.761 0.970 1.00 0.67 N ATOM 866 CA ARG A 65 13.611 1.963 1.770 1.00 0.77 C ATOM 867 C ARG A 65 14.167 1.791 3.182 1.00 0.83 C ATOM 868 O ARG A 65 14.570 2.762 3.824 1.00 0.97 O ATOM 869 CB ARG A 65 12.120 2.303 1.823 1.00 0.84 C ATOM 870 CG ARG A 65 11.810 3.675 2.402 1.00 1.33 C ATOM 871 CD ARG A 65 10.315 3.944 2.387 1.00 1.31 C ATOM 872 NE ARG A 65 9.979 5.273 2.894 1.00 1.86 N ATOM 873 CZ ARG A 65 9.078 5.494 3.850 1.00 2.08 C ATOM 874 NH1 ARG A 65 8.476 4.470 4.440 1.00 1.79 N ATOM 875 NH2 ARG A 65 8.783 6.738 4.217 1.00 2.98 N ATOM 0 H ARG A 65 12.944 0.296 0.695 1.00 0.67 H new ATOM 0 HA ARG A 65 14.155 2.782 1.300 1.00 0.77 H new ATOM 0 HB2 ARG A 65 11.711 2.246 0.814 1.00 0.84 H new ATOM 0 HB3 ARG A 65 11.608 1.547 2.418 1.00 0.84 H new ATOM 0 HG2 ARG A 65 12.184 3.736 3.424 1.00 1.33 H new ATOM 0 HG3 ARG A 65 12.328 4.443 1.827 1.00 1.33 H new ATOM 0 HD2 ARG A 65 9.941 3.842 1.368 1.00 1.31 H new ATOM 0 HD3 ARG A 65 9.808 3.190 2.989 1.00 1.31 H new ATOM 0 HE ARG A 65 10.462 6.077 2.493 1.00 1.86 H new ATOM 0 HH11 ARG A 65 8.703 3.515 4.162 1.00 1.79 H new ATOM 0 HH12 ARG A 65 7.786 4.637 5.172 1.00 1.79 H new ATOM 0 HH21 ARG A 65 9.247 7.526 3.766 1.00 2.98 H new ATOM 0 HH22 ARG A 65 8.093 6.904 4.949 1.00 2.98 H new ATOM 889 N TYR A 66 14.194 0.555 3.662 1.00 0.82 N ATOM 890 CA TYR A 66 14.703 0.269 4.994 1.00 0.96 C ATOM 891 C TYR A 66 15.947 -0.612 4.932 1.00 1.07 C ATOM 892 O TYR A 66 16.194 -1.428 5.824 1.00 1.35 O ATOM 893 CB TYR A 66 13.612 -0.383 5.850 1.00 1.04 C ATOM 894 CG TYR A 66 12.493 0.567 6.213 1.00 1.07 C ATOM 895 CD1 TYR A 66 12.573 1.348 7.358 1.00 1.59 C ATOM 896 CD2 TYR A 66 11.367 0.695 5.407 1.00 1.43 C ATOM 897 CE1 TYR A 66 11.566 2.231 7.690 1.00 1.71 C ATOM 898 CE2 TYR A 66 10.353 1.575 5.735 1.00 1.50 C ATOM 899 CZ TYR A 66 10.458 2.341 6.878 1.00 1.32 C ATOM 900 OH TYR A 66 9.465 3.234 7.208 1.00 1.50 O ATOM 0 H TYR A 66 13.869 -0.264 3.148 1.00 0.82 H new ATOM 0 HA TYR A 66 14.991 1.212 5.459 1.00 0.96 H new ATOM 0 HB2 TYR A 66 13.197 -1.234 5.311 1.00 1.04 H new ATOM 0 HB3 TYR A 66 14.060 -0.772 6.764 1.00 1.04 H new ATOM 0 HD1 TYR A 66 13.438 1.263 7.999 1.00 1.59 H new ATOM 0 HD2 TYR A 66 11.284 0.098 4.511 1.00 1.43 H new ATOM 0 HE1 TYR A 66 11.646 2.834 8.583 1.00 1.71 H new ATOM 0 HE2 TYR A 66 9.483 1.663 5.100 1.00 1.50 H new ATOM 0 HH TYR A 66 8.599 2.885 6.910 1.00 1.50 H new TER 910 TYR A 66 HETATM 911 ZN ZN A 86 6.668 -2.772 -3.685 1.00 0.50 ZN HETATM 912 ZN ZN A 87 -9.327 1.568 -2.341 1.00 0.42 ZN