USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 Single : A 1 VAL N :NH3+ 165:sc= -0.198 (180deg=-0.489) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00279 USER MOD Single : A 4 THR OG1 : rot -62:sc= 0.906 USER MOD Single : A 6 SER OG : rot 90:sc= -2.28! USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 30:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -26:sc= 1.27 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.32) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN :FLIP amide:sc= -2.37 F(o=-3.1!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.513 0.212 -5.969 1.00 1.00 N ATOM 2 CA VAL A 1 -9.714 1.254 -4.929 1.00 1.00 C ATOM 3 C VAL A 1 -8.461 2.105 -4.754 1.00 1.00 C ATOM 4 O VAL A 1 -7.342 1.591 -4.768 1.00 1.00 O ATOM 5 CB VAL A 1 -10.083 0.626 -3.572 1.00 1.00 C ATOM 6 CG1 VAL A 1 -11.527 0.151 -3.576 1.00 1.00 C ATOM 7 CG2 VAL A 1 -9.137 -0.519 -3.240 1.00 1.00 C ATOM 0 H1 VAL A 1 -10.265 -0.502 -5.895 1.00 1.00 H new ATOM 0 H2 VAL A 1 -9.544 0.651 -6.911 1.00 1.00 H new ATOM 0 H3 VAL A 1 -8.589 -0.244 -5.830 1.00 1.00 H new ATOM 0 HA VAL A 1 -10.536 1.885 -5.268 1.00 1.00 H new ATOM 0 HB VAL A 1 -9.980 1.388 -2.800 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -11.768 -0.289 -2.608 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -12.188 0.997 -3.764 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -11.662 -0.596 -4.358 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -9.412 -0.951 -2.278 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -9.205 -1.283 -4.014 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -8.115 -0.144 -3.190 1.00 1.00 H new ATOM 19 N SER A 2 -8.656 3.410 -4.592 1.00 1.00 N ATOM 20 CA SER A 2 -7.540 4.332 -4.415 1.00 1.00 C ATOM 21 C SER A 2 -7.448 4.803 -2.967 1.00 1.00 C ATOM 22 O SER A 2 -8.463 5.083 -2.329 1.00 1.00 O ATOM 23 CB SER A 2 -7.694 5.536 -5.346 1.00 1.00 C ATOM 24 OG SER A 2 -9.035 5.996 -5.369 1.00 1.00 O ATOM 0 H SER A 2 -9.575 3.852 -4.580 1.00 1.00 H new ATOM 0 HA SER A 2 -6.621 3.803 -4.665 1.00 1.00 H new ATOM 0 HB2 SER A 2 -7.036 6.340 -5.017 1.00 1.00 H new ATOM 0 HB3 SER A 2 -7.383 5.262 -6.354 1.00 1.00 H new ATOM 0 HG SER A 2 -9.106 6.767 -5.970 1.00 1.00 H new ATOM 30 N CYS A 3 -6.225 4.889 -2.455 1.00 1.00 N ATOM 31 CA CYS A 3 -6.000 5.326 -1.082 1.00 1.00 C ATOM 32 C CYS A 3 -5.971 6.849 -0.992 1.00 1.00 C ATOM 33 O CYS A 3 -6.007 7.542 -2.009 1.00 1.00 O ATOM 34 CB CYS A 3 -4.690 4.747 -0.547 1.00 1.00 C ATOM 35 SG CYS A 3 -4.468 2.967 -0.874 1.00 1.00 S ATOM 0 H CYS A 3 -5.374 4.662 -2.970 1.00 1.00 H new ATOM 0 HA CYS A 3 -6.826 4.960 -0.472 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -3.857 5.293 -0.991 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.644 4.915 0.529 1.00 1.00 H new ATOM 40 N THR A 4 -5.907 7.362 0.232 1.00 1.00 N ATOM 41 CA THR A 4 -5.876 8.804 0.456 1.00 1.00 C ATOM 42 C THR A 4 -5.176 9.149 1.771 1.00 1.00 C ATOM 43 O THR A 4 -5.754 9.799 2.643 1.00 1.00 O ATOM 44 CB THR A 4 -7.298 9.369 0.458 1.00 1.00 C ATOM 45 OG1 THR A 4 -7.290 10.747 0.783 1.00 1.00 O ATOM 46 CG2 THR A 4 -8.218 8.672 1.437 1.00 1.00 C ATOM 0 H THR A 4 -5.876 6.802 1.084 1.00 1.00 H new ATOM 0 HA THR A 4 -5.309 9.256 -0.358 1.00 1.00 H new ATOM 0 HB THR A 4 -7.675 9.204 -0.551 1.00 1.00 H new ATOM 0 HG1 THR A 4 -6.925 10.868 1.685 1.00 1.00 H new ATOM 0 HG21 THR A 4 -9.210 9.121 1.387 1.00 1.00 H new ATOM 0 HG22 THR A 4 -8.286 7.614 1.183 1.00 1.00 H new ATOM 0 HG23 THR A 4 -7.822 8.778 2.447 1.00 1.00 H new ATOM 54 N GLY A 5 -3.926 8.716 1.903 1.00 1.00 N ATOM 55 CA GLY A 5 -3.161 8.996 3.112 1.00 1.00 C ATOM 56 C GLY A 5 -3.831 8.467 4.368 1.00 1.00 C ATOM 57 O GLY A 5 -3.551 7.350 4.804 1.00 1.00 O ATOM 0 H GLY A 5 -3.426 8.176 1.196 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -2.170 8.552 3.020 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -3.021 10.073 3.207 1.00 1.00 H new ATOM 61 N SER A 6 -4.719 9.267 4.948 1.00 1.00 N ATOM 62 CA SER A 6 -5.436 8.870 6.156 1.00 1.00 C ATOM 63 C SER A 6 -4.483 8.714 7.343 1.00 1.00 C ATOM 64 O SER A 6 -3.629 9.566 7.590 1.00 1.00 O ATOM 65 CB SER A 6 -6.219 7.569 5.895 1.00 1.00 C ATOM 66 OG SER A 6 -6.100 6.635 6.953 1.00 1.00 O ATOM 0 H SER A 6 -4.960 10.195 4.601 1.00 1.00 H new ATOM 0 HA SER A 6 -6.144 9.658 6.414 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.272 7.808 5.744 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.860 7.113 4.972 1.00 1.00 H new ATOM 0 HG SER A 6 -6.816 6.787 7.605 1.00 1.00 H new ATOM 72 N LYS A 7 -4.652 7.624 8.072 1.00 1.00 N ATOM 73 CA LYS A 7 -3.837 7.326 9.248 1.00 1.00 C ATOM 74 C LYS A 7 -2.340 7.381 8.939 1.00 1.00 C ATOM 75 O LYS A 7 -1.525 7.511 9.852 1.00 1.00 O ATOM 76 CB LYS A 7 -4.198 5.946 9.802 1.00 1.00 C ATOM 77 CG LYS A 7 -3.848 4.802 8.863 1.00 1.00 C ATOM 78 CD LYS A 7 -5.081 4.006 8.464 1.00 1.00 C ATOM 79 CE LYS A 7 -5.734 3.349 9.669 1.00 1.00 C ATOM 80 NZ LYS A 7 -5.361 1.913 9.790 1.00 1.00 N ATOM 0 H LYS A 7 -5.358 6.917 7.869 1.00 1.00 H new ATOM 0 HA LYS A 7 -4.051 8.092 9.994 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -3.681 5.798 10.750 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.267 5.917 10.014 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -3.366 5.199 7.970 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -3.129 4.141 9.347 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -5.798 4.665 7.975 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -4.803 3.242 7.738 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -5.439 3.878 10.575 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.817 3.437 9.587 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -5.827 1.502 10.624 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -5.665 1.402 8.937 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -4.330 1.830 9.894 1.00 1.00 H new ATOM 94 N ASP A 8 -1.990 7.272 7.653 1.00 1.00 N ATOM 95 CA ASP A 8 -0.591 7.302 7.206 1.00 1.00 C ATOM 96 C ASP A 8 -0.072 5.891 6.953 1.00 1.00 C ATOM 97 O ASP A 8 1.031 5.535 7.369 1.00 1.00 O ATOM 98 CB ASP A 8 0.314 8.019 8.213 1.00 1.00 C ATOM 99 CG ASP A 8 1.595 8.528 7.581 1.00 1.00 C ATOM 100 OD1 ASP A 8 1.520 9.468 6.762 1.00 1.00 O ATOM 101 OD2 ASP A 8 2.672 7.986 7.905 1.00 1.00 O ATOM 0 H ASP A 8 -2.664 7.161 6.895 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.566 7.863 6.272 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -0.228 8.856 8.653 1.00 1.00 H new ATOM 0 HB3 ASP A 8 0.560 7.336 9.026 1.00 1.00 H new ATOM 106 N CYS A 9 -0.876 5.097 6.257 1.00 1.00 N ATOM 107 CA CYS A 9 -0.516 3.725 5.923 1.00 1.00 C ATOM 108 C CYS A 9 0.218 3.682 4.600 1.00 1.00 C ATOM 109 O CYS A 9 1.398 3.341 4.520 1.00 1.00 O ATOM 110 CB CYS A 9 -1.769 2.871 5.808 1.00 1.00 C ATOM 111 SG CYS A 9 -1.468 1.073 5.792 1.00 1.00 S ATOM 0 H CYS A 9 -1.791 5.384 5.910 1.00 1.00 H new ATOM 0 HA CYS A 9 0.127 3.339 6.714 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -2.431 3.107 6.641 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.296 3.145 4.894 1.00 1.00 H new ATOM 116 N TYR A 10 -0.521 4.033 3.569 1.00 1.00 N ATOM 117 CA TYR A 10 -0.011 4.054 2.203 1.00 1.00 C ATOM 118 C TYR A 10 1.285 4.856 2.104 1.00 1.00 C ATOM 119 O TYR A 10 2.063 4.667 1.172 1.00 1.00 O ATOM 120 CB TYR A 10 -1.066 4.636 1.251 1.00 1.00 C ATOM 121 CG TYR A 10 -2.463 4.655 1.836 1.00 1.00 C ATOM 122 CD1 TYR A 10 -3.142 3.470 2.097 1.00 1.00 C ATOM 123 CD2 TYR A 10 -3.092 5.852 2.145 1.00 1.00 C ATOM 124 CE1 TYR A 10 -4.409 3.481 2.647 1.00 1.00 C ATOM 125 CE2 TYR A 10 -4.360 5.870 2.697 1.00 1.00 C ATOM 126 CZ TYR A 10 -5.013 4.682 2.945 1.00 1.00 C ATOM 127 OH TYR A 10 -6.275 4.697 3.494 1.00 1.00 O ATOM 0 H TYR A 10 -1.498 4.314 3.649 1.00 1.00 H new ATOM 0 HA TYR A 10 0.206 3.026 1.912 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.780 5.653 0.982 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.074 4.053 0.330 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -2.671 2.526 1.866 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -2.583 6.785 1.951 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -4.924 2.552 2.842 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -4.836 6.810 2.933 1.00 1.00 H new ATOM 0 HH TYR A 10 -6.408 3.888 4.031 1.00 1.00 H new ATOM 137 N ALA A 11 1.512 5.757 3.056 1.00 1.00 N ATOM 138 CA ALA A 11 2.726 6.571 3.050 1.00 1.00 C ATOM 139 C ALA A 11 3.962 5.752 3.410 1.00 1.00 C ATOM 140 O ALA A 11 4.742 5.388 2.530 1.00 1.00 O ATOM 141 CB ALA A 11 2.576 7.783 3.959 1.00 1.00 C ATOM 0 H ALA A 11 0.879 5.942 3.834 1.00 1.00 H new ATOM 0 HA ALA A 11 2.871 6.933 2.032 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.493 8.371 3.936 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.743 8.396 3.614 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.384 7.451 4.979 1.00 1.00 H new ATOM 147 N PRO A 12 4.162 5.426 4.706 1.00 1.00 N ATOM 148 CA PRO A 12 5.310 4.628 5.140 1.00 1.00 C ATOM 149 C PRO A 12 5.456 3.391 4.268 1.00 1.00 C ATOM 150 O PRO A 12 6.555 2.874 4.065 1.00 1.00 O ATOM 151 CB PRO A 12 4.972 4.241 6.589 1.00 1.00 C ATOM 152 CG PRO A 12 3.552 4.658 6.801 1.00 1.00 C ATOM 153 CD PRO A 12 3.293 5.776 5.834 1.00 1.00 C ATOM 0 HA PRO A 12 6.254 5.169 5.065 1.00 1.00 H new ATOM 0 HB2 PRO A 12 5.092 3.169 6.746 1.00 1.00 H new ATOM 0 HB3 PRO A 12 5.636 4.743 7.293 1.00 1.00 H new ATOM 0 HG2 PRO A 12 2.872 3.825 6.624 1.00 1.00 H new ATOM 0 HG3 PRO A 12 3.392 4.987 7.828 1.00 1.00 H new ATOM 0 HD2 PRO A 12 2.245 5.823 5.539 1.00 1.00 H new ATOM 0 HD3 PRO A 12 3.549 6.747 6.258 1.00 1.00 H new ATOM 161 N CYS A 13 4.325 2.945 3.740 1.00 1.00 N ATOM 162 CA CYS A 13 4.274 1.794 2.862 1.00 1.00 C ATOM 163 C CYS A 13 4.834 2.140 1.508 1.00 1.00 C ATOM 164 O CYS A 13 5.822 1.570 1.069 1.00 1.00 O ATOM 165 CB CYS A 13 2.838 1.352 2.690 1.00 1.00 C ATOM 166 SG CYS A 13 2.625 -0.361 2.113 1.00 1.00 S ATOM 0 H CYS A 13 3.416 3.375 3.912 1.00 1.00 H new ATOM 0 HA CYS A 13 4.866 0.994 3.307 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.322 1.465 3.643 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.350 2.021 1.982 1.00 1.00 H new ATOM 171 N ARG A 14 4.181 3.084 0.851 1.00 1.00 N ATOM 172 CA ARG A 14 4.602 3.518 -0.474 1.00 1.00 C ATOM 173 C ARG A 14 6.107 3.689 -0.514 1.00 1.00 C ATOM 174 O ARG A 14 6.751 3.412 -1.525 1.00 1.00 O ATOM 175 CB ARG A 14 3.898 4.818 -0.872 1.00 1.00 C ATOM 176 CG ARG A 14 4.384 5.400 -2.190 1.00 1.00 C ATOM 177 CD ARG A 14 3.714 6.731 -2.490 1.00 1.00 C ATOM 178 NE ARG A 14 4.387 7.845 -1.827 1.00 1.00 N ATOM 179 CZ ARG A 14 5.511 8.403 -2.272 1.00 1.00 C ATOM 180 NH1 ARG A 14 6.090 7.955 -3.378 1.00 1.00 N ATOM 181 NH2 ARG A 14 6.057 9.413 -1.608 1.00 1.00 N ATOM 0 H ARG A 14 3.357 3.565 1.212 1.00 1.00 H new ATOM 0 HA ARG A 14 4.320 2.751 -1.195 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.826 4.634 -0.940 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.045 5.556 -0.083 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.465 5.535 -2.153 1.00 1.00 H new ATOM 0 HG3 ARG A 14 4.178 4.697 -2.997 1.00 1.00 H new ATOM 0 HD2 ARG A 14 3.709 6.900 -3.567 1.00 1.00 H new ATOM 0 HD3 ARG A 14 2.673 6.693 -2.169 1.00 1.00 H new ATOM 0 HE ARG A 14 3.972 8.217 -0.973 1.00 1.00 H new ATOM 0 HH11 ARG A 14 5.674 7.179 -3.893 1.00 1.00 H new ATOM 0 HH12 ARG A 14 6.951 8.387 -3.714 1.00 1.00 H new ATOM 0 HH21 ARG A 14 5.616 9.762 -0.757 1.00 1.00 H new ATOM 0 HH22 ARG A 14 6.918 9.841 -1.948 1.00 1.00 H new ATOM 195 N LYS A 15 6.667 4.108 0.609 1.00 1.00 N ATOM 196 CA LYS A 15 8.106 4.263 0.707 1.00 1.00 C ATOM 197 C LYS A 15 8.765 2.911 0.457 1.00 1.00 C ATOM 198 O LYS A 15 9.666 2.788 -0.373 1.00 1.00 O ATOM 199 CB LYS A 15 8.497 4.804 2.085 1.00 1.00 C ATOM 200 CG LYS A 15 9.012 6.233 2.054 1.00 1.00 C ATOM 201 CD LYS A 15 7.946 7.198 1.563 1.00 1.00 C ATOM 202 CE LYS A 15 7.098 7.723 2.711 1.00 1.00 C ATOM 203 NZ LYS A 15 6.452 9.022 2.377 1.00 1.00 N ATOM 0 H LYS A 15 6.152 4.344 1.457 1.00 1.00 H new ATOM 0 HA LYS A 15 8.447 4.979 -0.041 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.631 4.753 2.745 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.264 4.160 2.515 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.337 6.526 3.052 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.885 6.292 1.404 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.420 8.033 1.048 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.307 6.697 0.837 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.331 6.990 2.960 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.722 7.845 3.596 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.883 9.345 3.186 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.184 9.729 2.164 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 5.836 8.900 1.548 1.00 1.00 H new ATOM 217 N GLN A 16 8.289 1.893 1.175 1.00 1.00 N ATOM 218 CA GLN A 16 8.807 0.539 1.028 1.00 1.00 C ATOM 219 C GLN A 16 8.383 -0.090 -0.303 1.00 1.00 C ATOM 220 O GLN A 16 9.222 -0.527 -1.091 1.00 1.00 O ATOM 221 CB GLN A 16 8.329 -0.337 2.188 1.00 1.00 C ATOM 222 CG GLN A 16 9.327 -1.409 2.593 1.00 1.00 C ATOM 223 CD GLN A 16 9.373 -1.627 4.092 1.00 1.00 C ATOM 224 OE1 GLN A 16 10.433 -1.540 4.712 1.00 1.00 O ATOM 225 NE2 GLN A 16 8.219 -1.913 4.685 1.00 1.00 N ATOM 0 H GLN A 16 7.543 1.985 1.865 1.00 1.00 H new ATOM 0 HA GLN A 16 9.895 0.601 1.039 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.121 0.298 3.049 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.390 -0.814 1.909 1.00 1.00 H new ATOM 0 HG2 GLN A 16 9.067 -2.346 2.101 1.00 1.00 H new ATOM 0 HG3 GLN A 16 10.319 -1.128 2.240 1.00 1.00 H new ATOM 0 HE21 GLN A 16 7.364 -1.975 4.133 1.00 1.00 H new ATOM 0 HE22 GLN A 16 8.188 -2.070 5.692 1.00 1.00 H new ATOM 234 N THR A 17 7.069 -0.157 -0.528 1.00 1.00 N ATOM 235 CA THR A 17 6.512 -0.756 -1.736 1.00 1.00 C ATOM 236 C THR A 17 6.764 0.084 -2.986 1.00 1.00 C ATOM 237 O THR A 17 6.425 -0.334 -4.090 1.00 1.00 O ATOM 238 CB THR A 17 5.008 -0.978 -1.553 1.00 1.00 C ATOM 239 OG1 THR A 17 4.481 -1.768 -2.604 1.00 1.00 O ATOM 240 CG2 THR A 17 4.210 0.307 -1.506 1.00 1.00 C ATOM 0 H THR A 17 6.367 0.201 0.120 1.00 1.00 H new ATOM 0 HA THR A 17 7.020 -1.708 -1.887 1.00 1.00 H new ATOM 0 HB THR A 17 4.912 -1.483 -0.592 1.00 1.00 H new ATOM 0 HG1 THR A 17 5.034 -1.657 -3.405 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.153 0.074 -1.375 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.553 0.918 -0.671 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.348 0.855 -2.438 1.00 1.00 H new ATOM 248 N GLY A 18 7.333 1.273 -2.822 1.00 1.00 N ATOM 249 CA GLY A 18 7.573 2.114 -3.977 1.00 1.00 C ATOM 250 C GLY A 18 6.282 2.519 -4.640 1.00 1.00 C ATOM 251 O GLY A 18 5.480 3.242 -4.049 1.00 1.00 O ATOM 0 H GLY A 18 7.627 1.663 -1.927 1.00 1.00 H new ATOM 0 HA2 GLY A 18 8.122 3.005 -3.672 1.00 1.00 H new ATOM 0 HA3 GLY A 18 8.200 1.582 -4.692 1.00 1.00 H new ATOM 255 N CYS A 19 6.082 2.038 -5.863 1.00 1.00 N ATOM 256 CA CYS A 19 4.871 2.324 -6.633 1.00 1.00 C ATOM 257 C CYS A 19 3.765 2.961 -5.783 1.00 1.00 C ATOM 258 O CYS A 19 3.220 2.326 -4.880 1.00 1.00 O ATOM 259 CB CYS A 19 4.375 1.111 -7.297 1.00 1.00 C ATOM 260 SG CYS A 19 5.484 0.395 -8.567 1.00 1.00 S ATOM 0 H CYS A 19 6.751 1.441 -6.349 1.00 1.00 H new ATOM 0 HA CYS A 19 5.150 3.055 -7.392 1.00 1.00 H new ATOM 0 HB2 CYS A 19 4.186 0.353 -6.536 1.00 1.00 H new ATOM 0 HB3 CYS A 19 3.417 1.340 -7.764 1.00 1.00 H new ATOM 265 N PRO A 20 3.449 4.246 -6.043 1.00 1.00 N ATOM 266 CA PRO A 20 2.438 5.002 -5.285 1.00 1.00 C ATOM 267 C PRO A 20 1.109 4.270 -5.102 1.00 1.00 C ATOM 268 O PRO A 20 0.337 4.600 -4.203 1.00 1.00 O ATOM 269 CB PRO A 20 2.234 6.256 -6.133 1.00 1.00 C ATOM 270 CG PRO A 20 3.541 6.458 -6.815 1.00 1.00 C ATOM 271 CD PRO A 20 4.081 5.081 -7.085 1.00 1.00 C ATOM 0 HA PRO A 20 2.778 5.186 -4.266 1.00 1.00 H new ATOM 0 HB2 PRO A 20 1.427 6.122 -6.853 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.971 7.115 -5.516 1.00 1.00 H new ATOM 0 HG2 PRO A 20 3.416 7.017 -7.742 1.00 1.00 H new ATOM 0 HG3 PRO A 20 4.225 7.030 -6.188 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.820 4.738 -8.086 1.00 1.00 H new ATOM 0 HD3 PRO A 20 5.168 5.056 -7.013 1.00 1.00 H new ATOM 279 N TYR A 21 0.830 3.297 -5.958 1.00 1.00 N ATOM 280 CA TYR A 21 -0.408 2.561 -5.884 1.00 1.00 C ATOM 281 C TYR A 21 -0.462 1.662 -4.650 1.00 1.00 C ATOM 282 O TYR A 21 0.547 1.432 -3.983 1.00 1.00 O ATOM 283 CB TYR A 21 -0.575 1.729 -7.148 1.00 1.00 C ATOM 284 CG TYR A 21 0.077 2.326 -8.380 1.00 1.00 C ATOM 285 CD1 TYR A 21 -0.468 3.442 -9.002 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.235 1.776 -8.915 1.00 1.00 C ATOM 287 CE1 TYR A 21 0.121 3.993 -10.123 1.00 1.00 C ATOM 288 CE2 TYR A 21 1.831 2.323 -10.037 1.00 1.00 C ATOM 289 CZ TYR A 21 1.270 3.431 -10.636 1.00 1.00 C ATOM 290 OH TYR A 21 1.860 3.977 -11.752 1.00 1.00 O ATOM 0 H TYR A 21 1.452 3.004 -6.712 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.226 3.277 -5.799 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.156 0.738 -6.974 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.639 1.596 -7.343 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -1.368 3.886 -8.602 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.677 0.908 -8.448 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.317 4.860 -10.595 1.00 1.00 H new ATOM 0 HE2 TYR A 21 2.731 1.884 -10.442 1.00 1.00 H new ATOM 0 HH TYR A 21 2.662 3.463 -11.983 1.00 1.00 H new ATOM 300 N GLY A 22 -1.660 1.165 -4.359 1.00 1.00 N ATOM 301 CA GLY A 22 -1.864 0.297 -3.209 1.00 1.00 C ATOM 302 C GLY A 22 -3.121 -0.541 -3.347 1.00 1.00 C ATOM 303 O GLY A 22 -4.055 -0.143 -4.044 1.00 1.00 O ATOM 0 H GLY A 22 -2.502 1.349 -4.904 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.002 -0.359 -3.092 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.929 0.902 -2.305 1.00 1.00 H new ATOM 307 N LYS A 23 -3.171 -1.691 -2.673 1.00 1.00 N ATOM 308 CA LYS A 23 -4.355 -2.537 -2.736 1.00 1.00 C ATOM 309 C LYS A 23 -5.265 -2.238 -1.548 1.00 1.00 C ATOM 310 O LYS A 23 -6.251 -2.934 -1.310 1.00 1.00 O ATOM 311 CB LYS A 23 -3.970 -4.019 -2.763 1.00 1.00 C ATOM 312 CG LYS A 23 -4.686 -4.813 -3.844 1.00 1.00 C ATOM 313 CD LYS A 23 -4.281 -6.278 -3.819 1.00 1.00 C ATOM 314 CE LYS A 23 -5.018 -7.078 -4.881 1.00 1.00 C ATOM 315 NZ LYS A 23 -4.286 -7.085 -6.178 1.00 1.00 N ATOM 0 H LYS A 23 -2.417 -2.050 -2.087 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.892 -2.318 -3.659 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.894 -4.104 -2.914 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.191 -4.461 -1.792 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.764 -4.730 -3.704 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.457 -4.388 -4.821 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.206 -6.362 -3.979 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.490 -6.698 -2.835 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.153 -8.103 -4.535 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.013 -6.657 -5.028 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.821 -7.641 -6.876 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.179 -6.109 -6.521 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.346 -7.510 -6.044 1.00 1.00 H new ATOM 329 N CYS A 24 -4.913 -1.186 -0.809 1.00 1.00 N ATOM 330 CA CYS A 24 -5.667 -0.757 0.358 1.00 1.00 C ATOM 331 C CYS A 24 -7.151 -0.586 0.022 1.00 1.00 C ATOM 332 O CYS A 24 -7.503 0.058 -0.966 1.00 1.00 O ATOM 333 CB CYS A 24 -5.062 0.551 0.892 1.00 1.00 C ATOM 334 SG CYS A 24 -5.872 2.078 0.294 1.00 1.00 S ATOM 0 H CYS A 24 -4.095 -0.610 -1.007 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.602 -1.522 1.131 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.107 0.536 1.981 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.008 0.585 0.617 1.00 1.00 H new ATOM 339 N MET A 25 -8.012 -1.169 0.848 1.00 1.00 N ATOM 340 CA MET A 25 -9.453 -1.081 0.640 1.00 1.00 C ATOM 341 C MET A 25 -10.112 -0.320 1.781 1.00 1.00 C ATOM 342 O MET A 25 -9.709 -0.448 2.935 1.00 1.00 O ATOM 343 CB MET A 25 -10.062 -2.480 0.522 1.00 1.00 C ATOM 344 CG MET A 25 -11.447 -2.491 -0.104 1.00 1.00 C ATOM 345 SD MET A 25 -12.384 -3.973 0.310 1.00 1.00 S ATOM 346 CE MET A 25 -12.723 -4.627 -1.322 1.00 1.00 C ATOM 0 H MET A 25 -7.737 -1.708 1.669 1.00 1.00 H new ATOM 0 HA MET A 25 -9.632 -0.540 -0.289 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.398 -3.107 -0.074 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.118 -2.928 1.514 1.00 1.00 H new ATOM 0 HG2 MET A 25 -11.999 -1.612 0.229 1.00 1.00 H new ATOM 0 HG3 MET A 25 -11.352 -2.416 -1.187 1.00 1.00 H new ATOM 0 HE1 MET A 25 -13.299 -5.548 -1.232 1.00 1.00 H new ATOM 0 HE2 MET A 25 -13.294 -3.897 -1.895 1.00 1.00 H new ATOM 0 HE3 MET A 25 -11.783 -4.835 -1.833 1.00 1.00 H new ATOM 356 N ASN A 26 -11.125 0.478 1.450 1.00 1.00 N ATOM 357 CA ASN A 26 -11.841 1.273 2.455 1.00 1.00 C ATOM 358 C ASN A 26 -11.995 0.499 3.762 1.00 1.00 C ATOM 359 O ASN A 26 -12.579 -0.585 3.791 1.00 1.00 O ATOM 360 CB ASN A 26 -13.228 1.701 1.958 1.00 1.00 C ATOM 361 CG ASN A 26 -13.333 1.772 0.445 1.00 1.00 C ATOM 362 OD1 ASN A 26 -13.868 0.867 -0.194 1.00 1.00 O ATOM 363 ND2 ASN A 26 -12.819 2.851 -0.135 1.00 1.00 N ATOM 0 H ASN A 26 -11.471 0.594 0.497 1.00 1.00 H new ATOM 0 HA ASN A 26 -11.241 2.166 2.632 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -13.973 0.999 2.334 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.470 2.677 2.377 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -12.859 2.953 -1.149 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -12.384 3.578 0.434 1.00 1.00 H new ATOM 370 N ARG A 27 -11.454 1.061 4.834 1.00 1.00 N ATOM 371 CA ARG A 27 -11.510 0.432 6.150 1.00 1.00 C ATOM 372 C ARG A 27 -10.524 -0.728 6.226 1.00 1.00 C ATOM 373 O ARG A 27 -10.754 -1.709 6.935 1.00 1.00 O ATOM 374 CB ARG A 27 -12.927 -0.060 6.458 1.00 1.00 C ATOM 375 CG ARG A 27 -13.390 0.274 7.868 1.00 1.00 C ATOM 376 CD ARG A 27 -14.806 0.823 7.876 1.00 1.00 C ATOM 377 NE ARG A 27 -15.801 -0.222 7.645 1.00 1.00 N ATOM 378 CZ ARG A 27 -17.052 0.017 7.259 1.00 1.00 C ATOM 379 NH1 ARG A 27 -17.466 1.261 7.059 1.00 1.00 N ATOM 380 NH2 ARG A 27 -17.892 -0.993 7.072 1.00 1.00 N ATOM 0 H ARG A 27 -10.968 1.958 4.819 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.235 1.178 6.895 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.620 0.381 5.742 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -12.967 -1.140 6.317 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.343 -0.621 8.489 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -12.713 1.005 8.310 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -15.002 1.305 8.834 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -14.901 1.590 7.108 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.520 -1.192 7.788 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -16.824 2.041 7.201 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -18.426 1.438 6.763 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.579 -1.952 7.224 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -18.851 -0.811 6.776 1.00 1.00 H new ATOM 394 N LYS A 28 -9.425 -0.608 5.486 1.00 1.00 N ATOM 395 CA LYS A 28 -8.399 -1.648 5.464 1.00 1.00 C ATOM 396 C LYS A 28 -7.236 -1.259 4.558 1.00 1.00 C ATOM 397 O LYS A 28 -7.419 -0.608 3.530 1.00 1.00 O ATOM 398 CB LYS A 28 -8.999 -2.975 4.998 1.00 1.00 C ATOM 399 CG LYS A 28 -8.396 -4.190 5.685 1.00 1.00 C ATOM 400 CD LYS A 28 -7.270 -4.794 4.861 1.00 1.00 C ATOM 401 CE LYS A 28 -7.793 -5.831 3.880 1.00 1.00 C ATOM 402 NZ LYS A 28 -8.015 -7.151 4.533 1.00 1.00 N ATOM 0 H LYS A 28 -9.222 0.198 4.894 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.018 -1.762 6.479 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.074 -2.962 5.179 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.858 -3.070 3.921 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -8.017 -3.904 6.666 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -9.171 -4.939 5.848 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -6.752 -4.005 4.316 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -6.539 -5.255 5.525 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -8.728 -5.480 3.445 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -7.083 -5.946 3.061 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -8.371 -7.830 3.831 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -7.117 -7.499 4.927 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -8.711 -7.047 5.298 1.00 1.00 H new ATOM 416 N CYS A 29 -6.037 -1.665 4.950 1.00 1.00 N ATOM 417 CA CYS A 29 -4.840 -1.371 4.191 1.00 1.00 C ATOM 418 C CYS A 29 -4.287 -2.618 3.531 1.00 1.00 C ATOM 419 O CYS A 29 -4.566 -3.740 3.955 1.00 1.00 O ATOM 420 CB CYS A 29 -3.779 -0.759 5.088 1.00 1.00 C ATOM 421 SG CYS A 29 -2.633 0.396 4.267 1.00 1.00 S ATOM 0 H CYS A 29 -5.872 -2.205 5.800 1.00 1.00 H new ATOM 0 HA CYS A 29 -5.111 -0.658 3.413 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.276 -0.233 5.903 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.197 -1.565 5.536 1.00 1.00 H new ATOM 426 N LYS A 30 -3.484 -2.409 2.500 1.00 1.00 N ATOM 427 CA LYS A 30 -2.857 -3.507 1.772 1.00 1.00 C ATOM 428 C LYS A 30 -2.245 -3.023 0.467 1.00 1.00 C ATOM 429 O LYS A 30 -2.824 -3.175 -0.601 1.00 1.00 O ATOM 430 CB LYS A 30 -3.850 -4.646 1.499 1.00 1.00 C ATOM 431 CG LYS A 30 -5.260 -4.177 1.185 1.00 1.00 C ATOM 432 CD LYS A 30 -6.016 -5.203 0.357 1.00 1.00 C ATOM 433 CE LYS A 30 -7.519 -5.071 0.545 1.00 1.00 C ATOM 434 NZ LYS A 30 -8.200 -6.395 0.523 1.00 1.00 N ATOM 0 H LYS A 30 -3.248 -1.483 2.144 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.061 -3.896 2.407 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.482 -5.242 0.664 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.882 -5.302 2.369 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.798 -3.990 2.114 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.218 -3.231 0.645 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.767 -5.077 -0.697 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -5.699 -6.207 0.641 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -7.724 -4.573 1.493 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.929 -4.439 -0.242 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -9.223 -6.261 0.654 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.026 -6.860 -0.391 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -7.827 -6.990 1.290 1.00 1.00 H new ATOM 448 N CYS A 31 -1.061 -2.443 0.591 1.00 1.00 N ATOM 449 CA CYS A 31 -0.292 -1.918 -0.543 1.00 1.00 C ATOM 450 C CYS A 31 -0.414 -2.774 -1.794 1.00 1.00 C ATOM 451 O CYS A 31 -0.965 -3.869 -1.786 1.00 1.00 O ATOM 452 CB CYS A 31 1.181 -1.802 -0.146 1.00 1.00 C ATOM 453 SG CYS A 31 1.687 -0.120 0.328 1.00 1.00 S ATOM 0 H CYS A 31 -0.596 -2.319 1.490 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.707 -0.940 -0.786 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.377 -2.478 0.686 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.799 -2.135 -0.980 1.00 1.00 H new ATOM 458 N ASN A 32 0.088 -2.213 -2.873 1.00 1.00 N ATOM 459 CA ASN A 32 0.071 -2.835 -4.180 1.00 1.00 C ATOM 460 C ASN A 32 1.390 -3.526 -4.468 1.00 1.00 C ATOM 461 O ASN A 32 2.229 -3.709 -3.586 1.00 1.00 O ATOM 462 CB ASN A 32 -0.172 -1.747 -5.208 1.00 1.00 C ATOM 463 CG ASN A 32 -0.994 -2.218 -6.392 1.00 1.00 C ATOM 464 OD1 ASN A 32 -0.664 -1.718 -7.577 1.00 1.00 O flip ATOM 465 ND2 ASN A 32 -1.913 -3.022 -6.245 1.00 1.00 N flip ATOM 0 H ASN A 32 0.528 -1.293 -2.866 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.715 -3.589 -4.218 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.682 -0.911 -4.729 1.00 1.00 H new ATOM 0 HB3 ASN A 32 0.787 -1.373 -5.566 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -2.133 -3.381 -5.316 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -2.455 -3.330 -7.052 1.00 1.00 H new ATOM 472 N ARG A 33 1.557 -3.887 -5.722 1.00 1.00 N ATOM 473 CA ARG A 33 2.769 -4.544 -6.186 1.00 1.00 C ATOM 474 C ARG A 33 3.941 -3.602 -6.140 1.00 1.00 C ATOM 475 O ARG A 33 3.824 -2.433 -5.767 1.00 1.00 O ATOM 476 CB ARG A 33 2.575 -5.117 -7.595 1.00 1.00 C ATOM 477 CG ARG A 33 2.779 -4.107 -8.695 1.00 1.00 C ATOM 478 CD ARG A 33 2.108 -2.802 -8.337 1.00 1.00 C ATOM 479 NE ARG A 33 2.674 -1.675 -9.072 1.00 1.00 N ATOM 480 CZ ARG A 33 2.506 -1.485 -10.379 1.00 1.00 C ATOM 481 NH1 ARG A 33 1.770 -2.331 -11.090 1.00 1.00 N ATOM 482 NH2 ARG A 33 3.074 -0.448 -10.978 1.00 1.00 N ATOM 0 H ARG A 33 0.860 -3.735 -6.451 1.00 1.00 H new ATOM 0 HA ARG A 33 2.982 -5.375 -5.514 1.00 1.00 H new ATOM 0 HB2 ARG A 33 3.270 -5.944 -7.740 1.00 1.00 H new ATOM 0 HB3 ARG A 33 1.569 -5.529 -7.674 1.00 1.00 H new ATOM 0 HG2 ARG A 33 3.845 -3.944 -8.856 1.00 1.00 H new ATOM 0 HG3 ARG A 33 2.370 -4.490 -9.630 1.00 1.00 H new ATOM 0 HD2 ARG A 33 1.041 -2.873 -8.548 1.00 1.00 H new ATOM 0 HD3 ARG A 33 2.210 -2.624 -7.266 1.00 1.00 H new ATOM 0 HE ARG A 33 3.230 -0.994 -8.555 1.00 1.00 H new ATOM 0 HH11 ARG A 33 1.330 -3.131 -10.635 1.00 1.00 H new ATOM 0 HH12 ARG A 33 1.644 -2.181 -12.091 1.00 1.00 H new ATOM 0 HH21 ARG A 33 3.641 0.206 -10.438 1.00 1.00 H new ATOM 0 HH22 ARG A 33 2.944 -0.304 -11.979 1.00 1.00 H new ATOM 496 N CYS A 34 5.058 -4.134 -6.545 1.00 1.00 N ATOM 497 CA CYS A 34 6.289 -3.412 -6.605 1.00 1.00 C ATOM 498 C CYS A 34 6.608 -2.687 -5.296 1.00 1.00 C ATOM 499 O CYS A 34 7.711 -2.109 -5.196 1.00 1.00 O ATOM 500 CB CYS A 34 6.131 -2.491 -7.771 1.00 1.00 C ATOM 501 SG CYS A 34 6.789 -0.795 -7.557 1.00 1.00 S ATOM 502 OXT CYS A 34 5.764 -2.718 -4.379 1.00 1.00 O ATOM 0 H CYS A 34 5.136 -5.104 -6.849 1.00 1.00 H new ATOM 0 HA CYS A 34 7.146 -4.072 -6.737 1.00 1.00 H new ATOM 0 HB2 CYS A 34 6.622 -2.943 -8.633 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.070 -2.419 -8.010 1.00 1.00 H new TER 507 CYS A 34