USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 262 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 Set 1.1: A 16 TYR OH : rot -107:sc= 1.28 USER MOD Set 1.2: A 18 GLN : amide:sc= 1.06 X(o=2.3,f=2.1) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 165:sc= -0.935 USER MOD Single : A 17 TYR OH : rot -92:sc= 0.79 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.557 X(o=-0.56,f=-0.61) USER MOD Single : A 30 ASN : amide:sc= -0.361 X(o=-0.36,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N CYS A 5 -3.099 6.315 -2.572 1.00 0.00 N ATOM 63 CA CYS A 5 -2.249 5.792 -1.508 1.00 0.00 C ATOM 64 C CYS A 5 -0.798 5.665 -1.971 1.00 0.00 C ATOM 65 O CYS A 5 0.113 5.540 -1.153 1.00 0.00 O ATOM 66 CB CYS A 5 -2.766 4.432 -1.036 1.00 0.00 C ATOM 67 SG CYS A 5 -4.331 4.515 -0.104 1.00 0.00 S ATOM 0 HA CYS A 5 -2.282 6.497 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.906 3.787 -1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.007 3.964 -0.410 1.00 0.00 H new ATOM 72 N VAL A 6 -0.587 5.696 -3.286 1.00 0.00 N ATOM 73 CA VAL A 6 0.755 5.584 -3.849 1.00 0.00 C ATOM 74 C VAL A 6 1.701 6.608 -3.229 1.00 0.00 C ATOM 75 O VAL A 6 2.822 6.282 -2.839 1.00 0.00 O ATOM 76 CB VAL A 6 0.732 5.754 -5.386 1.00 0.00 C ATOM 77 CG1 VAL A 6 0.655 7.223 -5.791 1.00 0.00 C ATOM 78 CG2 VAL A 6 1.944 5.085 -6.015 1.00 0.00 C ATOM 0 H VAL A 6 -1.328 5.798 -3.980 1.00 0.00 H new ATOM 0 HA VAL A 6 1.121 4.585 -3.614 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.169 5.266 -5.758 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.641 7.300 -6.878 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.254 7.665 -5.384 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.523 7.754 -5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.911 5.215 -7.097 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.854 5.538 -5.623 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.937 4.021 -5.777 1.00 0.00 H new ATOM 88 N ASP A 7 1.235 7.847 -3.146 1.00 0.00 N ATOM 89 CA ASP A 7 2.031 8.929 -2.575 1.00 0.00 C ATOM 90 C ASP A 7 1.707 9.124 -1.097 1.00 0.00 C ATOM 91 O ASP A 7 2.558 9.549 -0.316 1.00 0.00 O ATOM 92 CB ASP A 7 1.780 10.230 -3.339 1.00 0.00 C ATOM 93 CG ASP A 7 3.036 11.066 -3.482 1.00 0.00 C ATOM 94 OD1 ASP A 7 3.970 10.621 -4.182 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.087 12.167 -2.893 1.00 0.00 O ATOM 0 H ASP A 7 0.309 8.130 -3.467 1.00 0.00 H new ATOM 0 HA ASP A 7 3.083 8.658 -2.664 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.387 9.997 -4.329 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.017 10.811 -2.821 1.00 0.00 H new ATOM 100 N LYS A 8 0.472 8.810 -0.721 1.00 0.00 N ATOM 101 CA LYS A 8 0.034 8.953 0.663 1.00 0.00 C ATOM 102 C LYS A 8 0.642 7.865 1.544 1.00 0.00 C ATOM 103 O LYS A 8 1.305 8.156 2.539 1.00 0.00 O ATOM 104 CB LYS A 8 -1.492 8.894 0.742 1.00 0.00 C ATOM 105 CG LYS A 8 -2.073 9.692 1.899 1.00 0.00 C ATOM 106 CD LYS A 8 -3.264 10.527 1.459 1.00 0.00 C ATOM 107 CE LYS A 8 -4.571 9.767 1.628 1.00 0.00 C ATOM 108 NZ LYS A 8 -5.289 10.166 2.870 1.00 0.00 N ATOM 0 H LYS A 8 -0.244 8.455 -1.355 1.00 0.00 H new ATOM 0 HA LYS A 8 0.375 9.922 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.911 9.268 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.803 7.854 0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.378 9.012 2.694 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.304 10.344 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.299 11.448 2.042 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.142 10.815 0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.211 9.949 0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.368 8.696 1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.174 9.626 2.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.689 9.969 3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.506 11.182 2.834 1.00 0.00 H new ATOM 122 N SER A 9 0.409 6.611 1.170 1.00 0.00 N ATOM 123 CA SER A 9 0.931 5.478 1.927 1.00 0.00 C ATOM 124 C SER A 9 2.246 4.983 1.332 1.00 0.00 C ATOM 125 O SER A 9 2.435 5.000 0.116 1.00 0.00 O ATOM 126 CB SER A 9 -0.092 4.341 1.949 1.00 0.00 C ATOM 127 OG SER A 9 0.415 3.212 2.640 1.00 0.00 O ATOM 0 H SER A 9 -0.137 6.353 0.348 1.00 0.00 H new ATOM 0 HA SER A 9 1.119 5.810 2.948 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.010 4.682 2.428 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.351 4.060 0.928 1.00 0.00 H new ATOM 0 HG SER A 9 -0.258 2.500 2.641 1.00 0.00 H new ATOM 133 N ARG A 10 3.151 4.541 2.200 1.00 0.00 N ATOM 134 CA ARG A 10 4.445 4.039 1.767 1.00 0.00 C ATOM 135 C ARG A 10 4.401 2.529 1.565 1.00 0.00 C ATOM 136 O ARG A 10 3.460 1.864 1.995 1.00 0.00 O ATOM 137 CB ARG A 10 5.510 4.392 2.804 1.00 0.00 C ATOM 138 CG ARG A 10 6.923 4.105 2.338 1.00 0.00 C ATOM 139 CD ARG A 10 7.926 5.051 2.976 1.00 0.00 C ATOM 140 NE ARG A 10 7.864 6.389 2.390 1.00 0.00 N ATOM 141 CZ ARG A 10 8.844 7.286 2.484 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.960 6.995 3.138 1.00 0.00 N ATOM 143 NH2 ARG A 10 8.706 8.478 1.918 1.00 0.00 N ATOM 0 H ARG A 10 3.009 4.522 3.210 1.00 0.00 H new ATOM 0 HA ARG A 10 4.695 4.507 0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.426 5.449 3.055 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.316 3.831 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.186 3.076 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.975 4.197 1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.734 5.115 4.047 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.932 4.648 2.856 1.00 0.00 H new ATOM 0 HE ARG A 10 7.021 6.651 1.879 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.072 6.079 3.573 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.706 7.687 3.206 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.850 8.706 1.412 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.456 9.166 1.989 1.00 0.00 H new ATOM 157 N CYS A 11 5.426 1.993 0.910 1.00 0.00 N ATOM 158 CA CYS A 11 5.501 0.560 0.657 1.00 0.00 C ATOM 159 C CYS A 11 6.943 0.068 0.730 1.00 0.00 C ATOM 160 O CYS A 11 7.880 0.863 0.777 1.00 0.00 O ATOM 161 CB CYS A 11 4.908 0.231 -0.712 1.00 0.00 C ATOM 162 SG CYS A 11 4.185 -1.435 -0.826 1.00 0.00 S ATOM 0 H CYS A 11 6.214 2.529 0.546 1.00 0.00 H new ATOM 0 HA CYS A 11 4.923 0.051 1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.139 0.966 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.688 0.330 -1.467 1.00 0.00 H new ATOM 167 N ALA A 12 7.111 -1.251 0.736 1.00 0.00 N ATOM 168 CA ALA A 12 8.436 -1.853 0.799 1.00 0.00 C ATOM 169 C ALA A 12 9.004 -2.062 -0.601 1.00 0.00 C ATOM 170 O ALA A 12 8.433 -1.593 -1.587 1.00 0.00 O ATOM 171 CB ALA A 12 8.376 -3.173 1.554 1.00 0.00 C ATOM 0 H ALA A 12 6.344 -1.923 0.698 1.00 0.00 H new ATOM 0 HA ALA A 12 9.099 -1.173 1.334 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.372 -3.614 1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.015 -2.996 2.567 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.698 -3.855 1.041 1.00 0.00 H new ATOM 177 N LYS A 13 10.135 -2.757 -0.685 1.00 0.00 N ATOM 178 CA LYS A 13 10.782 -3.018 -1.969 1.00 0.00 C ATOM 179 C LYS A 13 9.783 -3.538 -3.001 1.00 0.00 C ATOM 180 O LYS A 13 9.720 -3.036 -4.121 1.00 0.00 O ATOM 181 CB LYS A 13 11.928 -4.014 -1.791 1.00 0.00 C ATOM 182 CG LYS A 13 13.012 -3.890 -2.849 1.00 0.00 C ATOM 183 CD LYS A 13 14.321 -4.503 -2.377 1.00 0.00 C ATOM 184 CE LYS A 13 15.267 -4.760 -3.539 1.00 0.00 C ATOM 185 NZ LYS A 13 16.687 -4.813 -3.095 1.00 0.00 N ATOM 0 H LYS A 13 10.623 -3.150 0.120 1.00 0.00 H new ATOM 0 HA LYS A 13 11.184 -2.075 -2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.374 -3.870 -0.807 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.525 -5.027 -1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.687 -4.384 -3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.167 -2.839 -3.091 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.798 -3.836 -1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.119 -5.439 -1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.002 -5.700 -4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.149 -3.974 -4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.301 -4.990 -3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.948 -3.907 -2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.806 -5.580 -2.402 1.00 0.00 H new ATOM 199 N TYR A 14 9.001 -4.542 -2.617 1.00 0.00 N ATOM 200 CA TYR A 14 8.005 -5.118 -3.515 1.00 0.00 C ATOM 201 C TYR A 14 7.309 -6.311 -2.872 1.00 0.00 C ATOM 202 O TYR A 14 7.784 -6.861 -1.877 1.00 0.00 O ATOM 203 CB TYR A 14 8.649 -5.545 -4.839 1.00 0.00 C ATOM 204 CG TYR A 14 10.049 -6.101 -4.696 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.352 -7.037 -3.716 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.068 -5.689 -5.546 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.630 -7.547 -3.586 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.349 -6.194 -5.423 1.00 0.00 C ATOM 209 CZ TYR A 14 12.624 -7.122 -4.441 1.00 0.00 C ATOM 210 OH TYR A 14 13.897 -7.628 -4.316 1.00 0.00 O ATOM 0 H TYR A 14 9.037 -4.973 -1.693 1.00 0.00 H new ATOM 0 HA TYR A 14 7.260 -4.348 -3.715 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.018 -6.298 -5.311 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.678 -4.686 -5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.576 -7.372 -3.044 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.856 -4.962 -6.316 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.849 -8.275 -2.818 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.130 -5.864 -6.092 1.00 0.00 H new ATOM 0 HH TYR A 14 14.412 -7.420 -5.123 1.00 0.00 H new ATOM 220 N GLY A 15 6.179 -6.710 -3.447 1.00 0.00 N ATOM 221 CA GLY A 15 5.436 -7.839 -2.918 1.00 0.00 C ATOM 222 C GLY A 15 4.173 -7.421 -2.190 1.00 0.00 C ATOM 223 O GLY A 15 3.630 -6.345 -2.439 1.00 0.00 O ATOM 0 H GLY A 15 5.765 -6.272 -4.270 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.174 -8.511 -3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.074 -8.401 -2.236 1.00 0.00 H new ATOM 227 N TYR A 16 3.702 -8.282 -1.292 1.00 0.00 N ATOM 228 CA TYR A 16 2.493 -8.008 -0.526 1.00 0.00 C ATOM 229 C TYR A 16 2.793 -7.144 0.696 1.00 0.00 C ATOM 230 O TYR A 16 3.567 -7.531 1.572 1.00 0.00 O ATOM 231 CB TYR A 16 1.843 -9.328 -0.094 1.00 0.00 C ATOM 232 CG TYR A 16 0.717 -9.172 0.913 1.00 0.00 C ATOM 233 CD1 TYR A 16 -0.027 -7.999 0.988 1.00 0.00 C ATOM 234 CD2 TYR A 16 0.404 -10.203 1.791 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.049 -7.860 1.909 1.00 0.00 C ATOM 236 CE2 TYR A 16 -0.616 -10.070 2.714 1.00 0.00 C ATOM 237 CZ TYR A 16 -1.340 -8.897 2.769 1.00 0.00 C ATOM 238 OH TYR A 16 -2.355 -8.762 3.687 1.00 0.00 O ATOM 0 H TYR A 16 4.142 -9.177 -1.078 1.00 0.00 H new ATOM 0 HA TYR A 16 1.803 -7.455 -1.164 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.456 -9.835 -0.978 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.610 -9.974 0.334 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.197 -7.184 0.316 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.967 -11.124 1.751 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.617 -6.943 1.954 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.845 -10.881 3.389 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.973 -8.652 4.583 1.00 0.00 H new ATOM 248 N TYR A 17 2.157 -5.979 0.752 1.00 0.00 N ATOM 249 CA TYR A 17 2.329 -5.059 1.870 1.00 0.00 C ATOM 250 C TYR A 17 0.976 -4.740 2.495 1.00 0.00 C ATOM 251 O TYR A 17 0.236 -3.893 1.995 1.00 0.00 O ATOM 252 CB TYR A 17 3.017 -3.771 1.407 1.00 0.00 C ATOM 253 CG TYR A 17 3.572 -2.933 2.539 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.222 -3.524 3.616 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.451 -1.548 2.527 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.732 -2.760 4.649 1.00 0.00 C ATOM 257 CE2 TYR A 17 3.960 -0.776 3.556 1.00 0.00 C ATOM 258 CZ TYR A 17 4.598 -1.388 4.614 1.00 0.00 C ATOM 259 OH TYR A 17 5.106 -0.625 5.639 1.00 0.00 O ATOM 0 H TYR A 17 1.514 -5.648 0.032 1.00 0.00 H new ATOM 0 HA TYR A 17 2.962 -5.535 2.619 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.829 -4.028 0.726 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.303 -3.173 0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.330 -4.598 3.646 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.951 -1.066 1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.233 -3.235 5.479 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.858 0.299 3.531 1.00 0.00 H new ATOM 0 HH TYR A 17 4.412 -0.484 6.317 1.00 0.00 H new ATOM 269 N GLN A 18 0.657 -5.439 3.582 1.00 0.00 N ATOM 270 CA GLN A 18 -0.616 -5.255 4.283 1.00 0.00 C ATOM 271 C GLN A 18 -1.009 -3.782 4.375 1.00 0.00 C ATOM 272 O GLN A 18 -2.193 -3.449 4.373 1.00 0.00 O ATOM 273 CB GLN A 18 -0.534 -5.858 5.685 1.00 0.00 C ATOM 274 CG GLN A 18 -1.864 -6.381 6.202 1.00 0.00 C ATOM 275 CD GLN A 18 -1.738 -7.732 6.877 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.702 -8.769 6.215 1.00 0.00 O ATOM 277 NE2 GLN A 18 -1.670 -7.727 8.204 1.00 0.00 N ATOM 0 H GLN A 18 1.265 -6.143 4.000 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.385 -5.769 3.706 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.190 -6.673 5.679 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.157 -5.103 6.375 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.282 -5.664 6.909 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.567 -6.458 5.372 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.703 -6.844 8.713 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.584 -8.606 8.714 1.00 0.00 H new ATOM 286 N GLU A 19 -0.014 -2.906 4.452 1.00 0.00 N ATOM 287 CA GLU A 19 -0.269 -1.474 4.540 1.00 0.00 C ATOM 288 C GLU A 19 -0.982 -0.974 3.286 1.00 0.00 C ATOM 289 O GLU A 19 -1.996 -0.280 3.369 1.00 0.00 O ATOM 290 CB GLU A 19 1.042 -0.710 4.736 1.00 0.00 C ATOM 291 CG GLU A 19 0.920 0.478 5.677 1.00 0.00 C ATOM 292 CD GLU A 19 2.086 0.580 6.642 1.00 0.00 C ATOM 293 OE1 GLU A 19 2.637 -0.475 7.023 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.449 1.715 7.016 1.00 0.00 O ATOM 0 H GLU A 19 0.974 -3.161 4.455 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.914 -1.296 5.401 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.797 -1.394 5.124 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.397 -0.360 3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.856 1.395 5.092 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.008 0.395 6.242 1.00 0.00 H new ATOM 301 N CYS A 20 -0.444 -1.335 2.125 1.00 0.00 N ATOM 302 CA CYS A 20 -1.025 -0.927 0.852 1.00 0.00 C ATOM 303 C CYS A 20 -2.386 -1.582 0.635 1.00 0.00 C ATOM 304 O CYS A 20 -3.327 -0.941 0.167 1.00 0.00 O ATOM 305 CB CYS A 20 -0.085 -1.289 -0.299 1.00 0.00 C ATOM 306 SG CYS A 20 -0.040 -0.056 -1.639 1.00 0.00 S ATOM 0 H CYS A 20 0.394 -1.910 2.040 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.164 0.154 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.923 -1.417 0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.390 -2.250 -0.714 1.00 0.00 H new ATOM 311 N GLN A 21 -2.481 -2.862 0.977 1.00 0.00 N ATOM 312 CA GLN A 21 -3.726 -3.607 0.818 1.00 0.00 C ATOM 313 C GLN A 21 -4.855 -2.955 1.610 1.00 0.00 C ATOM 314 O GLN A 21 -5.955 -2.754 1.094 1.00 0.00 O ATOM 315 CB GLN A 21 -3.537 -5.057 1.271 1.00 0.00 C ATOM 316 CG GLN A 21 -3.968 -6.080 0.232 1.00 0.00 C ATOM 317 CD GLN A 21 -5.023 -7.037 0.757 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.767 -8.228 0.928 1.00 0.00 O ATOM 319 NE2 GLN A 21 -6.217 -6.517 1.015 1.00 0.00 N ATOM 0 H GLN A 21 -1.711 -3.406 1.366 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.996 -3.596 -0.238 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.487 -5.219 1.514 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.105 -5.220 2.187 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.357 -5.561 -0.644 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.098 -6.649 -0.095 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.385 -5.523 0.858 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.966 -7.111 1.370 1.00 0.00 H new ATOM 328 N ASP A 22 -4.575 -2.624 2.866 1.00 0.00 N ATOM 329 CA ASP A 22 -5.566 -1.994 3.730 1.00 0.00 C ATOM 330 C ASP A 22 -5.972 -0.631 3.181 1.00 0.00 C ATOM 331 O ASP A 22 -7.141 -0.252 3.236 1.00 0.00 O ATOM 332 CB ASP A 22 -5.016 -1.844 5.148 1.00 0.00 C ATOM 333 CG ASP A 22 -5.121 -3.129 5.947 1.00 0.00 C ATOM 334 OD1 ASP A 22 -4.820 -4.203 5.385 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.505 -3.060 7.133 1.00 0.00 O ATOM 0 H ASP A 22 -3.670 -2.782 3.308 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.448 -2.633 3.758 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.972 -1.534 5.099 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.560 -1.053 5.664 1.00 0.00 H new ATOM 340 N CYS A 23 -4.997 0.101 2.650 1.00 0.00 N ATOM 341 CA CYS A 23 -5.248 1.420 2.089 1.00 0.00 C ATOM 342 C CYS A 23 -6.265 1.351 0.955 1.00 0.00 C ATOM 343 O CYS A 23 -7.327 1.969 1.019 1.00 0.00 O ATOM 344 CB CYS A 23 -3.945 2.019 1.574 1.00 0.00 C ATOM 345 SG CYS A 23 -3.835 3.830 1.741 1.00 0.00 S ATOM 0 H CYS A 23 -4.024 -0.200 2.598 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.656 2.052 2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.113 1.565 2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.828 1.755 0.523 1.00 0.00 H new ATOM 350 N CYS A 24 -5.925 0.597 -0.084 1.00 0.00 N ATOM 351 CA CYS A 24 -6.795 0.442 -1.245 1.00 0.00 C ATOM 352 C CYS A 24 -8.206 0.026 -0.831 1.00 0.00 C ATOM 353 O CYS A 24 -9.180 0.725 -1.117 1.00 0.00 O ATOM 354 CB CYS A 24 -6.204 -0.593 -2.201 1.00 0.00 C ATOM 355 SG CYS A 24 -6.853 -0.493 -3.900 1.00 0.00 S ATOM 0 H CYS A 24 -5.048 0.080 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.863 1.406 -1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.121 -0.469 -2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.401 -1.590 -1.807 1.00 0.00 H new ATOM 360 N LYS A 25 -8.309 -1.115 -0.157 1.00 0.00 N ATOM 361 CA LYS A 25 -9.597 -1.630 0.299 1.00 0.00 C ATOM 362 C LYS A 25 -10.414 -0.540 0.994 1.00 0.00 C ATOM 363 O LYS A 25 -11.629 -0.453 0.813 1.00 0.00 O ATOM 364 CB LYS A 25 -9.377 -2.813 1.248 1.00 0.00 C ATOM 365 CG LYS A 25 -10.633 -3.262 1.977 1.00 0.00 C ATOM 366 CD LYS A 25 -10.818 -2.498 3.279 1.00 0.00 C ATOM 367 CE LYS A 25 -10.428 -3.342 4.480 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.983 -3.201 4.814 1.00 0.00 N ATOM 0 H LYS A 25 -7.512 -1.704 0.087 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.159 -1.966 -0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.980 -3.653 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.620 -2.540 1.983 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.502 -3.110 1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.573 -4.330 2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.214 -1.591 3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.858 -2.186 3.374 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.030 -3.049 5.340 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.653 -4.389 4.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.758 -3.793 5.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.408 -3.505 4.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.773 -2.206 5.034 1.00 0.00 H new ATOM 382 N ASN A 26 -9.739 0.289 1.784 1.00 0.00 N ATOM 383 CA ASN A 26 -10.405 1.371 2.500 1.00 0.00 C ATOM 384 C ASN A 26 -10.818 2.487 1.545 1.00 0.00 C ATOM 385 O ASN A 26 -11.749 3.244 1.823 1.00 0.00 O ATOM 386 CB ASN A 26 -9.484 1.931 3.585 1.00 0.00 C ATOM 387 CG ASN A 26 -10.182 2.065 4.924 1.00 0.00 C ATOM 388 OD1 ASN A 26 -10.920 3.022 5.160 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.951 1.103 5.811 1.00 0.00 N ATOM 0 H ASN A 26 -8.733 0.232 1.944 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.304 0.965 2.965 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.617 1.279 3.694 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.112 2.907 3.273 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.393 1.140 6.730 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.332 0.328 5.573 1.00 0.00 H new ATOM 396 N ALA A 27 -10.121 2.584 0.418 1.00 0.00 N ATOM 397 CA ALA A 27 -10.418 3.607 -0.577 1.00 0.00 C ATOM 398 C ALA A 27 -11.688 3.263 -1.343 1.00 0.00 C ATOM 399 O ALA A 27 -12.422 4.147 -1.783 1.00 0.00 O ATOM 400 CB ALA A 27 -9.247 3.769 -1.533 1.00 0.00 C ATOM 0 H ALA A 27 -9.347 1.967 0.171 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.579 4.553 -0.060 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.483 4.536 -2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.359 4.064 -0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.058 2.823 -2.041 1.00 0.00 H new ATOM 406 N GLY A 28 -11.939 1.968 -1.499 1.00 0.00 N ATOM 407 CA GLY A 28 -13.117 1.519 -2.209 1.00 0.00 C ATOM 408 C GLY A 28 -12.810 0.425 -3.212 1.00 0.00 C ATOM 409 O GLY A 28 -13.421 0.362 -4.278 1.00 0.00 O ATOM 0 H GLY A 28 -11.343 1.220 -1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.852 1.154 -1.492 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.570 2.365 -2.726 1.00 0.00 H new ATOM 413 N HIS A 29 -11.858 -0.439 -2.871 1.00 0.00 N ATOM 414 CA HIS A 29 -11.470 -1.533 -3.751 1.00 0.00 C ATOM 415 C HIS A 29 -11.254 -2.821 -2.950 1.00 0.00 C ATOM 416 O HIS A 29 -11.882 -3.022 -1.911 1.00 0.00 O ATOM 417 CB HIS A 29 -10.205 -1.155 -4.524 1.00 0.00 C ATOM 418 CG HIS A 29 -10.261 0.213 -5.131 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.170 0.569 -6.104 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.512 1.318 -4.898 1.00 0.00 C ATOM 421 CE1 HIS A 29 -10.978 1.831 -6.444 1.00 0.00 C ATOM 422 NE2 HIS A 29 -9.978 2.308 -5.727 1.00 0.00 N ATOM 0 H HIS A 29 -11.342 -0.401 -1.992 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.274 -1.714 -4.464 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.348 -1.211 -3.852 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.039 -1.888 -5.314 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.700 1.404 -4.192 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.543 2.379 -7.183 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.611 3.258 -5.780 1.00 0.00 H new ATOM 431 N ASN A 30 -10.367 -3.689 -3.435 1.00 0.00 N ATOM 432 CA ASN A 30 -10.084 -4.949 -2.756 1.00 0.00 C ATOM 433 C ASN A 30 -8.714 -4.915 -2.088 1.00 0.00 C ATOM 434 O ASN A 30 -8.590 -5.179 -0.892 1.00 0.00 O ATOM 435 CB ASN A 30 -10.153 -6.112 -3.748 1.00 0.00 C ATOM 436 CG ASN A 30 -11.576 -6.562 -4.013 1.00 0.00 C ATOM 437 OD1 ASN A 30 -11.931 -7.715 -3.768 1.00 0.00 O ATOM 438 ND2 ASN A 30 -12.400 -5.652 -4.518 1.00 0.00 N ATOM 0 H ASN A 30 -9.835 -3.542 -4.293 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.839 -5.093 -1.983 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.689 -5.813 -4.688 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.576 -6.951 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.370 -5.897 -4.718 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.064 -4.708 -4.706 1.00 0.00 H new ATOM 445 N GLY A 31 -7.686 -4.591 -2.866 1.00 0.00 N ATOM 446 CA GLY A 31 -6.342 -4.530 -2.328 1.00 0.00 C ATOM 447 C GLY A 31 -5.365 -3.886 -3.291 1.00 0.00 C ATOM 448 O GLY A 31 -5.766 -3.149 -4.190 1.00 0.00 O ATOM 0 H GLY A 31 -7.761 -4.370 -3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.352 -3.968 -1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.003 -5.538 -2.090 1.00 0.00 H new ATOM 452 N GLY A 32 -4.082 -4.167 -3.104 1.00 0.00 N ATOM 453 CA GLY A 32 -3.065 -3.602 -3.971 1.00 0.00 C ATOM 454 C GLY A 32 -1.782 -4.408 -3.968 1.00 0.00 C ATOM 455 O GLY A 32 -1.712 -5.478 -3.362 1.00 0.00 O ATOM 0 H GLY A 32 -3.727 -4.776 -2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.451 -3.545 -4.989 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.849 -2.582 -3.654 1.00 0.00 H new ATOM 459 N THR A 33 -0.763 -3.894 -4.649 1.00 0.00 N ATOM 460 CA THR A 33 0.526 -4.570 -4.725 1.00 0.00 C ATOM 461 C THR A 33 1.670 -3.594 -4.468 1.00 0.00 C ATOM 462 O THR A 33 1.498 -2.378 -4.564 1.00 0.00 O ATOM 463 CB THR A 33 0.698 -5.228 -6.095 1.00 0.00 C ATOM 464 OG1 THR A 33 2.034 -5.660 -6.280 1.00 0.00 O ATOM 465 CG2 THR A 33 0.347 -4.311 -7.248 1.00 0.00 C ATOM 0 H THR A 33 -0.806 -3.010 -5.157 1.00 0.00 H new ATOM 0 HA THR A 33 0.551 -5.340 -3.953 1.00 0.00 H new ATOM 0 HB THR A 33 0.007 -6.071 -6.099 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.123 -6.080 -7.161 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.491 -4.840 -8.190 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.694 -4.000 -7.162 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.991 -3.432 -7.223 1.00 0.00 H new ATOM 473 N CYS A 34 2.840 -4.137 -4.143 1.00 0.00 N ATOM 474 CA CYS A 34 4.016 -3.320 -3.872 1.00 0.00 C ATOM 475 C CYS A 34 4.980 -3.352 -5.052 1.00 0.00 C ATOM 476 O CYS A 34 5.414 -4.423 -5.480 1.00 0.00 O ATOM 477 CB CYS A 34 4.722 -3.811 -2.610 1.00 0.00 C ATOM 478 SG CYS A 34 5.643 -2.517 -1.727 1.00 0.00 S ATOM 0 H CYS A 34 2.998 -5.141 -4.061 1.00 0.00 H new ATOM 0 HA CYS A 34 3.688 -2.292 -3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.981 -4.240 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.410 -4.613 -2.879 1.00 0.00 H new ATOM 483 N MET A 35 5.305 -2.172 -5.577 1.00 0.00 N ATOM 484 CA MET A 35 6.209 -2.066 -6.715 1.00 0.00 C ATOM 485 C MET A 35 7.314 -1.040 -6.463 1.00 0.00 C ATOM 486 O MET A 35 7.118 0.157 -6.662 1.00 0.00 O ATOM 487 CB MET A 35 5.425 -1.679 -7.969 1.00 0.00 C ATOM 488 CG MET A 35 4.824 -2.868 -8.702 1.00 0.00 C ATOM 489 SD MET A 35 5.751 -3.315 -10.183 1.00 0.00 S ATOM 490 CE MET A 35 6.681 -4.726 -9.588 1.00 0.00 C ATOM 0 H MET A 35 4.955 -1.278 -5.231 1.00 0.00 H new ATOM 0 HA MET A 35 6.678 -3.039 -6.858 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.625 -0.993 -7.690 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.085 -1.140 -8.648 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.788 -3.724 -8.029 1.00 0.00 H new ATOM 0 HG3 MET A 35 3.795 -2.637 -8.978 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.305 -5.116 -10.392 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.313 -4.420 -8.754 1.00 0.00 H new ATOM 0 HE3 MET A 35 5.992 -5.502 -9.255 1.00 0.00 H new ATOM 500 N PHE A 36 8.481 -1.522 -6.041 1.00 0.00 N ATOM 501 CA PHE A 36 9.629 -0.657 -5.778 1.00 0.00 C ATOM 502 C PHE A 36 9.236 0.585 -4.980 1.00 0.00 C ATOM 503 O PHE A 36 9.197 1.694 -5.514 1.00 0.00 O ATOM 504 CB PHE A 36 10.279 -0.252 -7.101 1.00 0.00 C ATOM 505 CG PHE A 36 11.468 0.652 -6.944 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.702 0.131 -6.603 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.350 2.020 -7.136 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.802 0.954 -6.457 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.446 2.850 -6.992 1.00 0.00 C ATOM 510 CZ PHE A 36 13.675 2.315 -6.651 1.00 0.00 C ATOM 0 H PHE A 36 8.657 -2.513 -5.873 1.00 0.00 H new ATOM 0 HA PHE A 36 10.342 -1.218 -5.174 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.587 -1.152 -7.633 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.535 0.247 -7.722 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.808 -0.933 -6.449 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.392 2.442 -7.401 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.760 0.533 -6.191 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.343 3.914 -7.145 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.533 2.960 -6.537 1.00 0.00 H new ATOM 520 N PHE A 37 8.957 0.392 -3.695 1.00 0.00 N ATOM 521 CA PHE A 37 8.581 1.493 -2.815 1.00 0.00 C ATOM 522 C PHE A 37 7.404 2.293 -3.371 1.00 0.00 C ATOM 523 O PHE A 37 7.186 3.441 -2.983 1.00 0.00 O ATOM 524 CB PHE A 37 9.785 2.411 -2.587 1.00 0.00 C ATOM 525 CG PHE A 37 11.033 1.673 -2.186 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.952 0.480 -1.485 1.00 0.00 C ATOM 527 CD2 PHE A 37 12.285 2.168 -2.511 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.092 -0.206 -1.116 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.432 1.487 -2.143 1.00 0.00 C ATOM 530 CZ PHE A 37 13.334 0.298 -1.445 1.00 0.00 C ATOM 0 H PHE A 37 8.984 -0.520 -3.239 1.00 0.00 H new ATOM 0 HA PHE A 37 8.263 1.065 -1.864 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.982 2.973 -3.500 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.537 3.137 -1.813 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.983 0.081 -1.224 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.367 3.096 -3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.012 -1.135 -0.571 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.403 1.884 -2.401 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.228 -0.236 -1.158 1.00 0.00 H new ATOM 540 N LYS A 38 6.639 1.679 -4.270 1.00 0.00 N ATOM 541 CA LYS A 38 5.480 2.338 -4.858 1.00 0.00 C ATOM 542 C LYS A 38 4.202 1.603 -4.472 1.00 0.00 C ATOM 543 O LYS A 38 4.095 0.389 -4.649 1.00 0.00 O ATOM 544 CB LYS A 38 5.610 2.404 -6.382 1.00 0.00 C ATOM 545 CG LYS A 38 5.034 3.676 -6.984 1.00 0.00 C ATOM 546 CD LYS A 38 4.976 3.602 -8.500 1.00 0.00 C ATOM 547 CE LYS A 38 4.275 4.815 -9.091 1.00 0.00 C ATOM 548 NZ LYS A 38 5.235 5.906 -9.420 1.00 0.00 N ATOM 0 H LYS A 38 6.801 0.729 -4.605 1.00 0.00 H new ATOM 0 HA LYS A 38 5.432 3.356 -4.471 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.663 2.328 -6.653 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.105 1.543 -6.820 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.032 3.845 -6.589 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.643 4.529 -6.684 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.987 3.534 -8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.452 2.695 -8.801 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.738 4.520 -9.992 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.533 5.186 -8.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.718 6.715 -9.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.730 6.205 -8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.928 5.561 -10.114 1.00 0.00 H new ATOM 562 N CYS A 39 3.240 2.342 -3.933 1.00 0.00 N ATOM 563 CA CYS A 39 1.975 1.758 -3.510 1.00 0.00 C ATOM 564 C CYS A 39 0.956 1.771 -4.643 1.00 0.00 C ATOM 565 O CYS A 39 0.509 2.833 -5.079 1.00 0.00 O ATOM 566 CB CYS A 39 1.425 2.516 -2.299 1.00 0.00 C ATOM 567 SG CYS A 39 1.063 1.458 -0.860 1.00 0.00 S ATOM 0 H CYS A 39 3.313 3.348 -3.779 1.00 0.00 H new ATOM 0 HA CYS A 39 2.158 0.720 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.145 3.279 -2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.513 3.036 -2.593 1.00 0.00 H new ATOM 572 N LYS A 40 0.588 0.584 -5.111 1.00 0.00 N ATOM 573 CA LYS A 40 -0.383 0.455 -6.191 1.00 0.00 C ATOM 574 C LYS A 40 -1.568 -0.394 -5.745 1.00 0.00 C ATOM 575 O LYS A 40 -1.492 -1.100 -4.740 1.00 0.00 O ATOM 576 CB LYS A 40 0.272 -0.167 -7.425 1.00 0.00 C ATOM 577 CG LYS A 40 -0.256 0.387 -8.739 1.00 0.00 C ATOM 578 CD LYS A 40 0.636 1.495 -9.276 1.00 0.00 C ATOM 579 CE LYS A 40 1.500 1.010 -10.430 1.00 0.00 C ATOM 580 NZ LYS A 40 1.541 1.996 -11.544 1.00 0.00 N ATOM 0 H LYS A 40 0.948 -0.303 -4.759 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.744 1.451 -6.449 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.348 -0.002 -7.377 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.114 -1.245 -7.405 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.322 -0.416 -9.473 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.266 0.770 -8.594 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.019 2.330 -9.609 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.274 1.869 -8.475 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.513 0.824 -10.072 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.113 0.060 -10.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.140 1.629 -12.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.578 2.155 -11.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.934 2.895 -11.198 1.00 0.00 H new ATOM 594 N CYS A 41 -2.661 -0.321 -6.495 1.00 0.00 N ATOM 595 CA CYS A 41 -3.855 -1.079 -6.173 1.00 0.00 C ATOM 596 C CYS A 41 -3.971 -2.312 -7.061 1.00 0.00 C ATOM 597 O CYS A 41 -3.047 -2.646 -7.803 1.00 0.00 O ATOM 598 CB CYS A 41 -5.088 -0.197 -6.346 1.00 0.00 C ATOM 599 SG CYS A 41 -5.551 0.737 -4.851 1.00 0.00 S ATOM 0 H CYS A 41 -2.741 0.258 -7.331 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.786 -1.408 -5.136 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.907 0.506 -7.159 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.929 -0.822 -6.646 1.00 0.00 H new ATOM 604 N ALA A 42 -5.111 -2.986 -6.976 1.00 0.00 N ATOM 605 CA ALA A 42 -5.351 -4.184 -7.770 1.00 0.00 C ATOM 606 C ALA A 42 -6.346 -3.908 -8.893 1.00 0.00 C ATOM 607 O ALA A 42 -6.106 -4.381 -10.024 1.00 0.00 O ATOM 608 CB ALA A 42 -5.854 -5.312 -6.883 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.357 -3.223 -8.632 1.00 1.00 O ATOM 0 H ALA A 42 -5.884 -2.723 -6.365 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.406 -4.486 -8.223 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.029 -6.201 -7.489 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.109 -5.535 -6.120 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.785 -5.010 -6.404 1.00 0.00 H new