USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 246 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 20 CYS SG : rot 180:sc= 0.581 USER MOD Set 1.2: A 23 CYS SG : rot -60:sc= -0.462 USER MOD Set 2.1: A 8 CYS SG : rot -8:sc= -2.75! USER MOD Set 2.2: A 11 CYS SG : rot -61:sc= 1.32 USER MOD Set 2.3: A 28 CYS SG : rot -126:sc= 0.621 USER MOD Set 2.4: A 29 SER OG : rot -65:sc= -0.198 USER MOD Set 2.5: A 32 CYS SG : rot 114:sc= 0.275 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= -0.972 (180deg=-1.09) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 87:sc= 0.818 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.238 1.563 -0.310 1.00 0.00 N ATOM 108 CA VAL A 6 -9.045 1.689 -1.104 1.00 0.00 C ATOM 109 C VAL A 6 -8.512 0.305 -1.466 1.00 0.00 C ATOM 110 O VAL A 6 -8.748 -0.662 -0.743 1.00 0.00 O ATOM 111 CB VAL A 6 -7.991 2.500 -0.325 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.305 1.658 0.741 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.994 3.120 -1.271 1.00 0.00 C ATOM 0 HA VAL A 6 -9.275 2.217 -2.029 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.507 3.306 0.196 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.569 2.266 1.267 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.048 1.293 1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.806 0.811 0.270 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.258 3.689 -0.703 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.490 2.335 -1.834 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.512 3.786 -1.961 1.00 0.00 H new ATOM 123 N LYS A 7 -7.817 0.204 -2.586 1.00 0.00 N ATOM 124 CA LYS A 7 -7.287 -1.075 -3.033 1.00 0.00 C ATOM 125 C LYS A 7 -5.789 -1.135 -2.777 1.00 0.00 C ATOM 126 O LYS A 7 -5.144 -0.107 -2.581 1.00 0.00 O ATOM 127 CB LYS A 7 -7.572 -1.288 -4.521 1.00 0.00 C ATOM 128 CG LYS A 7 -9.043 -1.200 -4.886 1.00 0.00 C ATOM 129 CD LYS A 7 -9.834 -2.351 -4.287 1.00 0.00 C ATOM 130 CE LYS A 7 -11.275 -2.331 -4.760 1.00 0.00 C ATOM 131 NZ LYS A 7 -12.040 -3.506 -4.270 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.606 0.989 -3.202 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.779 -1.868 -2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.020 -0.545 -5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.193 -2.266 -4.817 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.451 -0.253 -4.532 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.151 -1.208 -5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.370 -3.298 -4.565 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.805 -2.289 -3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.757 -1.416 -4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.298 -2.312 -5.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.019 -3.452 -4.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.597 -4.379 -4.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.041 -3.511 -3.230 1.00 0.00 H new ATOM 145 N CYS A 8 -5.247 -2.344 -2.753 1.00 0.00 N ATOM 146 CA CYS A 8 -3.822 -2.534 -2.559 1.00 0.00 C ATOM 147 C CYS A 8 -3.058 -1.974 -3.748 1.00 0.00 C ATOM 148 O CYS A 8 -3.120 -2.527 -4.840 1.00 0.00 O ATOM 149 CB CYS A 8 -3.506 -4.019 -2.404 1.00 0.00 C ATOM 150 SG CYS A 8 -1.793 -4.381 -1.940 1.00 0.00 S ATOM 0 H CYS A 8 -5.776 -3.208 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.519 -2.008 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.170 -4.441 -1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.729 -4.524 -3.344 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.090 -3.288 -1.988 1.00 0.00 H new ATOM 155 N GLY A 9 -2.320 -0.903 -3.528 1.00 0.00 N ATOM 156 CA GLY A 9 -1.599 -0.266 -4.611 1.00 0.00 C ATOM 157 C GLY A 9 -0.389 -1.058 -5.061 1.00 0.00 C ATOM 158 O GLY A 9 0.296 -0.670 -6.007 1.00 0.00 O ATOM 0 H GLY A 9 -2.205 -0.459 -2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.272 -0.129 -5.457 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.279 0.727 -4.293 1.00 0.00 H new ATOM 162 N ILE A 10 -0.135 -2.185 -4.407 1.00 0.00 N ATOM 163 CA ILE A 10 1.044 -2.978 -4.697 1.00 0.00 C ATOM 164 C ILE A 10 0.706 -4.156 -5.605 1.00 0.00 C ATOM 165 O ILE A 10 1.452 -4.472 -6.531 1.00 0.00 O ATOM 166 CB ILE A 10 1.700 -3.483 -3.396 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.982 -2.292 -2.477 1.00 0.00 C ATOM 168 CG2 ILE A 10 2.976 -4.259 -3.696 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.866 -2.618 -1.298 1.00 0.00 C ATOM 0 H ILE A 10 -0.732 -2.567 -3.673 1.00 0.00 H new ATOM 0 HA ILE A 10 1.753 -2.335 -5.219 1.00 0.00 H new ATOM 0 HB ILE A 10 1.017 -4.166 -2.892 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.451 -1.500 -3.061 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.034 -1.899 -2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.420 -4.604 -2.762 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.740 -5.117 -4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.682 -3.611 -4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.017 -1.721 -0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.391 -3.387 -0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.829 -2.982 -1.655 1.00 0.00 H new ATOM 181 N CYS A 11 -0.430 -4.793 -5.359 1.00 0.00 N ATOM 182 CA CYS A 11 -0.814 -5.955 -6.156 1.00 0.00 C ATOM 183 C CYS A 11 -2.146 -5.728 -6.853 1.00 0.00 C ATOM 184 O CYS A 11 -2.513 -6.460 -7.771 1.00 0.00 O ATOM 185 CB CYS A 11 -0.880 -7.213 -5.290 1.00 0.00 C ATOM 186 SG CYS A 11 -2.266 -7.261 -4.132 1.00 0.00 S ATOM 0 H CYS A 11 -1.093 -4.533 -4.629 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.048 -6.097 -6.919 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.939 -8.084 -5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.049 -7.299 -4.727 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.175 -6.262 -3.305 1.00 0.00 H new ATOM 191 N ARG A 12 -2.856 -4.695 -6.400 1.00 0.00 N ATOM 192 CA ARG A 12 -4.140 -4.298 -6.965 1.00 0.00 C ATOM 193 C ARG A 12 -5.155 -5.435 -6.933 1.00 0.00 C ATOM 194 O ARG A 12 -6.080 -5.479 -7.741 1.00 0.00 O ATOM 195 CB ARG A 12 -3.955 -3.756 -8.386 1.00 0.00 C ATOM 196 CG ARG A 12 -3.359 -2.354 -8.422 1.00 0.00 C ATOM 197 CD ARG A 12 -1.882 -2.325 -8.045 1.00 0.00 C ATOM 198 NE ARG A 12 -1.039 -3.027 -9.010 1.00 0.00 N ATOM 199 CZ ARG A 12 0.262 -2.776 -9.186 1.00 0.00 C ATOM 200 NH1 ARG A 12 0.877 -1.858 -8.448 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 0.950 -3.451 -10.096 1.00 0.00 N ATOM 0 H ARG A 12 -2.551 -4.107 -5.624 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.543 -3.500 -6.342 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.308 -4.433 -8.945 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.920 -3.746 -8.893 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.481 -1.939 -9.422 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.915 -1.711 -7.740 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.552 -1.289 -7.966 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.754 -2.776 -7.061 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.469 -3.752 -9.584 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.356 -1.339 -7.741 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.870 -1.672 -8.588 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.487 -4.162 -10.662 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.943 -3.259 -10.230 1.00 0.00 H new ATOM 215 N GLY A 13 -4.993 -6.327 -5.964 1.00 0.00 N ATOM 216 CA GLY A 13 -5.878 -7.466 -5.849 1.00 0.00 C ATOM 217 C GLY A 13 -7.112 -7.152 -5.034 1.00 0.00 C ATOM 218 O GLY A 13 -8.218 -7.076 -5.574 1.00 0.00 O ATOM 0 H GLY A 13 -4.262 -6.280 -5.255 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.176 -7.794 -6.845 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.342 -8.295 -5.388 1.00 0.00 H new ATOM 222 N VAL A 14 -6.928 -6.962 -3.734 1.00 0.00 N ATOM 223 CA VAL A 14 -8.041 -6.665 -2.845 1.00 0.00 C ATOM 224 C VAL A 14 -7.850 -5.307 -2.177 1.00 0.00 C ATOM 225 O VAL A 14 -6.963 -4.536 -2.562 1.00 0.00 O ATOM 226 CB VAL A 14 -8.222 -7.754 -1.760 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.356 -9.129 -2.390 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.075 -7.741 -0.765 1.00 0.00 C ATOM 0 H VAL A 14 -6.019 -7.008 -3.273 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.941 -6.645 -3.460 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.141 -7.527 -1.220 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.482 -9.877 -1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.224 -9.144 -3.050 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.459 -9.354 -2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.233 -8.518 -0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.137 -7.927 -1.288 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.030 -6.769 -0.274 1.00 0.00 H new ATOM 238 N ASP A 15 -8.683 -5.023 -1.186 1.00 0.00 N ATOM 239 CA ASP A 15 -8.634 -3.759 -0.463 1.00 0.00 C ATOM 240 C ASP A 15 -7.307 -3.584 0.274 1.00 0.00 C ATOM 241 O ASP A 15 -6.728 -4.544 0.797 1.00 0.00 O ATOM 242 CB ASP A 15 -9.805 -3.657 0.525 1.00 0.00 C ATOM 243 CG ASP A 15 -9.727 -4.665 1.657 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.009 -5.862 1.422 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -9.397 -4.266 2.793 1.00 0.00 O ATOM 0 H ASP A 15 -9.410 -5.660 -0.861 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.718 -2.958 -1.197 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.830 -2.651 0.945 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.741 -3.800 -0.016 1.00 0.00 H new ATOM 250 N GLY A 16 -6.827 -2.351 0.296 1.00 0.00 N ATOM 251 CA GLY A 16 -5.591 -2.036 0.980 1.00 0.00 C ATOM 252 C GLY A 16 -5.844 -1.605 2.405 1.00 0.00 C ATOM 253 O GLY A 16 -5.679 -0.435 2.751 1.00 0.00 O ATOM 0 H GLY A 16 -7.278 -1.554 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.937 -2.908 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.070 -1.242 0.445 1.00 0.00 H new ATOM 257 N LYS A 17 -6.250 -2.558 3.231 1.00 0.00 N ATOM 258 CA LYS A 17 -6.613 -2.278 4.616 1.00 0.00 C ATOM 259 C LYS A 17 -5.422 -1.796 5.441 1.00 0.00 C ATOM 260 O LYS A 17 -5.595 -1.125 6.459 1.00 0.00 O ATOM 261 CB LYS A 17 -7.225 -3.515 5.259 1.00 0.00 C ATOM 262 CG LYS A 17 -6.484 -4.803 4.945 1.00 0.00 C ATOM 263 CD LYS A 17 -6.763 -5.857 5.999 1.00 0.00 C ATOM 264 CE LYS A 17 -8.247 -6.166 6.098 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.546 -7.132 7.186 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.337 -3.539 2.965 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.347 -1.472 4.600 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.250 -3.376 6.340 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.258 -3.612 4.926 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.788 -5.173 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.413 -4.608 4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.216 -6.768 5.758 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.397 -5.512 6.966 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.798 -5.242 6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.597 -6.571 5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.570 -7.314 7.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.041 -8.024 7.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.237 -6.736 8.097 1.00 0.00 H new ATOM 279 N TYR A 18 -4.223 -2.141 5.009 1.00 0.00 N ATOM 280 CA TYR A 18 -3.014 -1.723 5.697 1.00 0.00 C ATOM 281 C TYR A 18 -2.369 -0.556 4.949 1.00 0.00 C ATOM 282 O TYR A 18 -2.499 -0.444 3.729 1.00 0.00 O ATOM 283 CB TYR A 18 -2.043 -2.901 5.816 1.00 0.00 C ATOM 284 CG TYR A 18 -2.332 -3.836 6.969 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.504 -4.569 7.010 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.422 -3.997 8.008 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.771 -5.435 8.047 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.681 -4.862 9.054 1.00 0.00 C ATOM 289 CZ TYR A 18 -2.859 -5.580 9.067 1.00 0.00 C ATOM 290 OH TYR A 18 -3.122 -6.448 10.101 1.00 0.00 O ATOM 0 H TYR A 18 -4.059 -2.713 4.180 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.268 -1.389 6.703 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.067 -3.471 4.887 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.031 -2.512 5.925 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.224 -4.460 6.213 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.498 -3.437 7.997 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.693 -5.998 8.060 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.966 -4.975 9.856 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.377 -6.434 10.738 1.00 0.00 H new ATOM 300 N LYS A 19 -1.674 0.308 5.677 1.00 0.00 N ATOM 301 CA LYS A 19 -1.115 1.521 5.087 1.00 0.00 C ATOM 302 C LYS A 19 0.320 1.737 5.564 1.00 0.00 C ATOM 303 O LYS A 19 0.653 1.431 6.707 1.00 0.00 O ATOM 304 CB LYS A 19 -2.002 2.719 5.458 1.00 0.00 C ATOM 305 CG LYS A 19 -1.753 3.990 4.651 1.00 0.00 C ATOM 306 CD LYS A 19 -0.566 4.783 5.175 1.00 0.00 C ATOM 307 CE LYS A 19 -0.565 6.208 4.649 1.00 0.00 C ATOM 308 NZ LYS A 19 0.556 7.009 5.216 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.483 0.194 6.673 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.091 1.418 4.002 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.046 2.429 5.335 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.856 2.945 6.514 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.579 3.727 3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.645 4.615 4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.591 4.797 6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.360 4.287 4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.487 6.194 3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.513 6.686 4.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.615 7.922 4.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.387 7.174 6.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.449 6.491 5.093 1.00 0.00 H new ATOM 322 N CYS A 20 1.160 2.263 4.681 1.00 0.00 N ATOM 323 CA CYS A 20 2.563 2.505 5.000 1.00 0.00 C ATOM 324 C CYS A 20 2.767 3.974 5.369 1.00 0.00 C ATOM 325 O CYS A 20 2.697 4.850 4.506 1.00 0.00 O ATOM 326 CB CYS A 20 3.445 2.112 3.805 1.00 0.00 C ATOM 327 SG CYS A 20 5.212 1.995 4.159 1.00 0.00 S ATOM 0 H CYS A 20 0.893 2.531 3.734 1.00 0.00 H new ATOM 0 HA CYS A 20 2.851 1.894 5.855 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.103 1.150 3.422 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.298 2.842 3.009 1.00 0.00 H new ATOM 0 HG CYS A 20 5.850 1.656 3.078 1.00 0.00 H new ATOM 332 N PRO A 21 2.997 4.265 6.659 1.00 0.00 N ATOM 333 CA PRO A 21 3.141 5.644 7.160 1.00 0.00 C ATOM 334 C PRO A 21 4.363 6.374 6.600 1.00 0.00 C ATOM 335 O PRO A 21 4.485 7.591 6.726 1.00 0.00 O ATOM 336 CB PRO A 21 3.275 5.463 8.676 1.00 0.00 C ATOM 337 CG PRO A 21 3.744 4.061 8.857 1.00 0.00 C ATOM 338 CD PRO A 21 3.116 3.273 7.744 1.00 0.00 C ATOM 0 HA PRO A 21 2.296 6.262 6.856 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.986 6.174 9.097 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.322 5.628 9.179 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.832 4.003 8.812 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.444 3.671 9.830 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.736 2.426 7.450 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.144 2.872 8.032 1.00 0.00 H new ATOM 346 N LYS A 22 5.261 5.634 5.976 1.00 0.00 N ATOM 347 CA LYS A 22 6.468 6.224 5.412 1.00 0.00 C ATOM 348 C LYS A 22 6.195 6.830 4.045 1.00 0.00 C ATOM 349 O LYS A 22 6.312 8.038 3.853 1.00 0.00 O ATOM 350 CB LYS A 22 7.561 5.172 5.280 1.00 0.00 C ATOM 351 CG LYS A 22 7.990 4.556 6.595 1.00 0.00 C ATOM 352 CD LYS A 22 8.840 5.519 7.407 1.00 0.00 C ATOM 353 CE LYS A 22 9.517 4.816 8.573 1.00 0.00 C ATOM 354 NZ LYS A 22 10.555 5.668 9.206 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.181 4.626 5.845 1.00 0.00 H new ATOM 0 HA LYS A 22 6.796 7.012 6.089 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.210 4.380 4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.430 5.625 4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.109 4.272 7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.554 3.643 6.404 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.596 5.970 6.764 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.216 6.330 7.782 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.768 4.543 9.317 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.972 3.889 8.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.993 5.153 9.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.283 5.908 8.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.117 6.541 9.563 1.00 0.00 H new ATOM 368 N CYS A 23 5.817 5.981 3.101 1.00 0.00 N ATOM 369 CA CYS A 23 5.645 6.416 1.722 1.00 0.00 C ATOM 370 C CYS A 23 4.207 6.838 1.461 1.00 0.00 C ATOM 371 O CYS A 23 3.944 7.743 0.670 1.00 0.00 O ATOM 372 CB CYS A 23 6.047 5.303 0.758 1.00 0.00 C ATOM 373 SG CYS A 23 5.118 3.772 0.985 1.00 0.00 S ATOM 0 H CYS A 23 5.624 4.992 3.262 1.00 0.00 H new ATOM 0 HA CYS A 23 6.292 7.277 1.557 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.908 5.653 -0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.110 5.094 0.882 1.00 0.00 H new ATOM 0 HG CYS A 23 5.308 3.324 2.191 1.00 0.00 H new ATOM 378 N GLY A 24 3.283 6.175 2.135 1.00 0.00 N ATOM 379 CA GLY A 24 1.886 6.501 1.991 1.00 0.00 C ATOM 380 C GLY A 24 1.169 5.505 1.113 1.00 0.00 C ATOM 381 O GLY A 24 0.085 5.777 0.602 1.00 0.00 O ATOM 0 H GLY A 24 3.479 5.412 2.783 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.415 6.526 2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.787 7.499 1.565 1.00 0.00 H new ATOM 385 N VAL A 25 1.774 4.340 0.949 1.00 0.00 N ATOM 386 CA VAL A 25 1.217 3.314 0.091 1.00 0.00 C ATOM 387 C VAL A 25 0.177 2.490 0.845 1.00 0.00 C ATOM 388 O VAL A 25 0.162 2.456 2.080 1.00 0.00 O ATOM 389 CB VAL A 25 2.320 2.383 -0.466 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.749 1.345 0.561 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.874 1.718 -1.759 1.00 0.00 C ATOM 0 H VAL A 25 2.652 4.084 1.401 1.00 0.00 H new ATOM 0 HA VAL A 25 0.736 3.815 -0.749 1.00 0.00 H new ATOM 0 HB VAL A 25 3.188 3.003 -0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.525 0.709 0.134 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.139 1.848 1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.891 0.733 0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.669 1.070 -2.128 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.979 1.125 -1.573 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.654 2.482 -2.504 1.00 0.00 H new ATOM 401 N ARG A 26 -0.690 1.850 0.089 1.00 0.00 N ATOM 402 CA ARG A 26 -1.717 0.982 0.635 1.00 0.00 C ATOM 403 C ARG A 26 -1.464 -0.454 0.205 1.00 0.00 C ATOM 404 O ARG A 26 -1.278 -0.729 -0.981 1.00 0.00 O ATOM 405 CB ARG A 26 -3.101 1.413 0.146 1.00 0.00 C ATOM 406 CG ARG A 26 -3.669 2.624 0.863 1.00 0.00 C ATOM 407 CD ARG A 26 -4.049 2.289 2.295 1.00 0.00 C ATOM 408 NE ARG A 26 -4.804 3.365 2.932 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.695 3.173 3.907 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.965 1.943 4.334 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.332 4.211 4.437 1.00 0.00 N ATOM 0 H ARG A 26 -0.704 1.917 -0.929 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.683 1.054 1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.045 1.630 -0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.792 0.578 0.265 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.935 3.430 0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.546 2.988 0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.642 1.375 2.307 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.146 2.091 2.872 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.641 4.320 2.613 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.491 1.142 3.916 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.646 1.800 5.079 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.140 5.154 4.099 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.013 4.065 5.182 1.00 0.00 H new ATOM 425 N TYR A 27 -1.455 -1.364 1.158 1.00 0.00 N ATOM 426 CA TYR A 27 -1.288 -2.774 0.851 1.00 0.00 C ATOM 427 C TYR A 27 -2.360 -3.612 1.523 1.00 0.00 C ATOM 428 O TYR A 27 -2.893 -3.260 2.575 1.00 0.00 O ATOM 429 CB TYR A 27 0.103 -3.297 1.236 1.00 0.00 C ATOM 430 CG TYR A 27 0.811 -2.504 2.305 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.219 -2.281 3.532 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.078 -1.985 2.084 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.863 -1.561 4.512 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.729 -1.265 3.061 1.00 0.00 C ATOM 435 CZ TYR A 27 2.113 -1.058 4.274 1.00 0.00 C ATOM 436 OH TYR A 27 2.751 -0.351 5.258 1.00 0.00 O ATOM 0 H TYR A 27 -1.561 -1.155 2.151 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.389 -2.867 -0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.005 -4.328 1.575 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.728 -3.313 0.343 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.766 -2.678 3.726 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.561 -2.148 1.132 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.384 -1.394 5.465 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.715 -0.866 2.877 1.00 0.00 H new ATOM 0 HH TYR A 27 3.235 -0.970 5.844 1.00 0.00 H new ATOM 446 N CYS A 28 -2.666 -4.723 0.879 1.00 0.00 N ATOM 447 CA CYS A 28 -3.719 -5.616 1.312 1.00 0.00 C ATOM 448 C CYS A 28 -3.330 -6.366 2.581 1.00 0.00 C ATOM 449 O CYS A 28 -4.200 -6.823 3.323 1.00 0.00 O ATOM 450 CB CYS A 28 -4.054 -6.604 0.185 1.00 0.00 C ATOM 451 SG CYS A 28 -2.666 -7.649 -0.344 1.00 0.00 S ATOM 0 H CYS A 28 -2.185 -5.031 0.034 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.601 -5.019 1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.870 -7.247 0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.418 -6.043 -0.676 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.506 -7.540 -1.629 1.00 0.00 H new ATOM 456 N SER A 29 -2.028 -6.479 2.835 1.00 0.00 N ATOM 457 CA SER A 29 -1.545 -7.219 3.992 1.00 0.00 C ATOM 458 C SER A 29 -0.031 -7.140 4.105 1.00 0.00 C ATOM 459 O SER A 29 0.614 -6.371 3.384 1.00 0.00 O ATOM 460 CB SER A 29 -1.962 -8.685 3.883 1.00 0.00 C ATOM 461 OG SER A 29 -1.427 -9.273 2.709 1.00 0.00 O ATOM 0 H SER A 29 -1.294 -6.069 2.257 1.00 0.00 H new ATOM 0 HA SER A 29 -1.985 -6.770 4.882 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.616 -9.233 4.760 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.049 -8.759 3.869 1.00 0.00 H new ATOM 0 HG SER A 29 -1.820 -8.844 1.920 1.00 0.00 H new ATOM 467 N LEU A 30 0.533 -7.954 4.993 1.00 0.00 N ATOM 468 CA LEU A 30 1.977 -8.045 5.147 1.00 0.00 C ATOM 469 C LEU A 30 2.633 -8.625 3.902 1.00 0.00 C ATOM 470 O LEU A 30 3.831 -8.433 3.682 1.00 0.00 O ATOM 471 CB LEU A 30 2.342 -8.903 6.356 1.00 0.00 C ATOM 472 CG LEU A 30 2.250 -8.203 7.712 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.529 -9.188 8.830 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.232 -7.041 7.782 1.00 0.00 C ATOM 0 H LEU A 30 0.006 -8.563 5.619 1.00 0.00 H new ATOM 0 HA LEU A 30 2.348 -7.031 5.299 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.688 -9.775 6.372 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.360 -9.271 6.225 1.00 0.00 H new ATOM 0 HG LEU A 30 1.240 -7.811 7.830 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.460 -8.677 9.790 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.797 -9.995 8.795 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.530 -9.601 8.709 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.152 -6.555 8.754 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.247 -7.414 7.645 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.001 -6.321 6.997 1.00 0.00 H new ATOM 486 N LYS A 31 1.846 -9.324 3.090 1.00 0.00 N ATOM 487 CA LYS A 31 2.365 -9.957 1.883 1.00 0.00 C ATOM 488 C LYS A 31 2.973 -8.906 0.961 1.00 0.00 C ATOM 489 O LYS A 31 4.057 -9.095 0.408 1.00 0.00 O ATOM 490 CB LYS A 31 1.254 -10.714 1.150 1.00 0.00 C ATOM 491 CG LYS A 31 0.493 -11.700 2.028 1.00 0.00 C ATOM 492 CD LYS A 31 1.389 -12.811 2.550 1.00 0.00 C ATOM 493 CE LYS A 31 0.624 -13.741 3.481 1.00 0.00 C ATOM 494 NZ LYS A 31 1.472 -14.852 3.986 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.848 -9.466 3.246 1.00 0.00 H new ATOM 0 HA LYS A 31 3.138 -10.669 2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.549 -9.993 0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.690 -11.253 0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.049 -11.168 2.869 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.327 -12.135 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.792 -13.381 1.713 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.238 -12.379 3.080 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.237 -13.170 4.325 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.236 -14.154 2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.910 -15.459 4.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.821 -15.414 3.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.279 -14.461 4.512 1.00 0.00 H new ATOM 508 N CYS A 32 2.272 -7.789 0.821 1.00 0.00 N ATOM 509 CA CYS A 32 2.745 -6.685 -0.001 1.00 0.00 C ATOM 510 C CYS A 32 3.511 -5.668 0.842 1.00 0.00 C ATOM 511 O CYS A 32 4.339 -4.920 0.325 1.00 0.00 O ATOM 512 CB CYS A 32 1.565 -6.027 -0.718 1.00 0.00 C ATOM 513 SG CYS A 32 0.760 -7.121 -1.905 1.00 0.00 S ATOM 0 H CYS A 32 1.370 -7.624 1.268 1.00 0.00 H new ATOM 0 HA CYS A 32 3.433 -7.076 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.833 -5.702 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.914 -5.133 -1.235 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.443 -7.396 -1.495 1.00 0.00 H new ATOM 518 N TYR A 33 3.230 -5.650 2.142 1.00 0.00 N ATOM 519 CA TYR A 33 3.932 -4.765 3.071 1.00 0.00 C ATOM 520 C TYR A 33 5.428 -5.066 3.046 1.00 0.00 C ATOM 521 O TYR A 33 6.246 -4.206 2.721 1.00 0.00 O ATOM 522 CB TYR A 33 3.391 -4.951 4.500 1.00 0.00 C ATOM 523 CG TYR A 33 3.789 -3.862 5.481 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.781 -2.942 5.173 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.154 -3.748 6.711 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.133 -1.942 6.059 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.501 -2.754 7.604 1.00 0.00 C ATOM 528 CZ TYR A 33 4.491 -1.854 7.274 1.00 0.00 C ATOM 529 OH TYR A 33 4.832 -0.858 8.158 1.00 0.00 O ATOM 0 H TYR A 33 2.520 -6.239 2.578 1.00 0.00 H new ATOM 0 HA TYR A 33 3.766 -3.733 2.762 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.303 -5.001 4.457 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.740 -5.910 4.883 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.288 -3.009 4.222 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.375 -4.449 6.973 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.907 -1.234 5.800 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.999 -2.682 8.557 1.00 0.00 H new ATOM 0 HH TYR A 33 4.284 -0.937 8.967 1.00 0.00 H new ATOM 539 N LYS A 34 5.772 -6.301 3.373 1.00 0.00 N ATOM 540 CA LYS A 34 7.165 -6.705 3.456 1.00 0.00 C ATOM 541 C LYS A 34 7.664 -7.219 2.112 1.00 0.00 C ATOM 542 O LYS A 34 8.306 -8.266 2.021 1.00 0.00 O ATOM 543 CB LYS A 34 7.347 -7.764 4.541 1.00 0.00 C ATOM 544 CG LYS A 34 6.943 -7.276 5.923 1.00 0.00 C ATOM 545 CD LYS A 34 7.346 -8.257 7.009 1.00 0.00 C ATOM 546 CE LYS A 34 6.627 -9.589 6.871 1.00 0.00 C ATOM 547 NZ LYS A 34 7.015 -10.531 7.952 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.104 -7.042 3.586 1.00 0.00 H new ATOM 0 HA LYS A 34 7.759 -5.831 3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.756 -8.643 4.285 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.391 -8.077 4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.407 -6.309 6.117 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.864 -7.124 5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.423 -8.421 6.968 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.126 -7.826 7.986 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.549 -9.427 6.898 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.859 -10.030 5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.507 -11.430 7.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.040 -10.704 7.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.771 -10.119 8.875 1.00 0.00 H new ATOM 561 N ASP A 35 7.344 -6.480 1.069 1.00 0.00 N ATOM 562 CA ASP A 35 7.846 -6.765 -0.256 1.00 0.00 C ATOM 563 C ASP A 35 8.858 -5.697 -0.631 1.00 0.00 C ATOM 564 O ASP A 35 8.677 -4.533 -0.295 1.00 0.00 O ATOM 565 CB ASP A 35 6.702 -6.791 -1.272 1.00 0.00 C ATOM 566 CG ASP A 35 7.196 -7.024 -2.680 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.345 -8.199 -3.079 1.00 0.00 O ATOM 568 OD2 ASP A 35 7.456 -6.036 -3.388 1.00 0.00 O1- ATOM 0 H ASP A 35 6.730 -5.667 1.118 1.00 0.00 H new ATOM 0 HA ASP A 35 8.322 -7.746 -0.262 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.996 -7.576 -1.002 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.160 -5.846 -1.230 1.00 0.00 H new ATOM 573 N ALA A 36 9.926 -6.091 -1.296 1.00 0.00 N ATOM 574 CA ALA A 36 10.978 -5.154 -1.664 1.00 0.00 C ATOM 575 C ALA A 36 11.154 -5.100 -3.174 1.00 0.00 C ATOM 576 O ALA A 36 12.212 -4.726 -3.680 1.00 0.00 O ATOM 577 CB ALA A 36 12.282 -5.535 -0.984 1.00 0.00 C ATOM 0 H ALA A 36 10.092 -7.052 -1.594 1.00 0.00 H new ATOM 0 HA ALA A 36 10.687 -4.160 -1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.061 -4.827 -1.267 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.148 -5.514 0.098 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.574 -6.538 -1.294 1.00 0.00 H new ATOM 583 N ALA A 37 10.116 -5.483 -3.892 1.00 0.00 N ATOM 584 CA ALA A 37 10.140 -5.463 -5.343 1.00 0.00 C ATOM 585 C ALA A 37 9.196 -4.392 -5.865 1.00 0.00 C ATOM 586 O ALA A 37 9.531 -3.627 -6.771 1.00 0.00 O ATOM 587 CB ALA A 37 9.747 -6.825 -5.888 1.00 0.00 C ATOM 0 H ALA A 37 9.239 -5.814 -3.491 1.00 0.00 H new ATOM 0 HA ALA A 37 11.151 -5.231 -5.678 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.768 -6.801 -6.978 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.449 -7.577 -5.528 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.742 -7.076 -5.550 1.00 0.00 H new