USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=14 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 8 CYS SG : rot -8:sc= -2.98! USER MOD Set 1.2: A 11 CYS SG : rot -59:sc= 1.53 USER MOD Set 1.3: A 28 CYS SG : rot -128:sc= 0.618 USER MOD Set 1.4: A 29 SER OG : rot -63:sc= -0.0402 USER MOD Set 1.5: A 32 CYS SG : rot 112:sc= 0.284 USER MOD Set 2.1: A 20 CYS SG : rot 171:sc= 0.369 USER MOD Set 2.2: A 23 CYS SG : rot -41:sc= 0.206 USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= 0.848 (180deg=0.612) 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+ -167:sc= -0.0844 (180deg=-0.241) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 78:sc= 0.155 USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= -0.057 (180deg=-0.277) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -177:sc= -0.705 (180deg=-0.747) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.171 1.477 -0.166 1.00 0.00 N ATOM 108 CA VAL A 6 -9.066 1.654 -1.077 1.00 0.00 C ATOM 109 C VAL A 6 -8.495 0.295 -1.465 1.00 0.00 C ATOM 110 O VAL A 6 -8.742 -0.695 -0.782 1.00 0.00 O ATOM 111 CB VAL A 6 -7.991 2.538 -0.415 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.125 1.737 0.545 1.00 0.00 C ATOM 113 CG2 VAL A 6 -7.160 3.241 -1.463 1.00 0.00 C ATOM 0 HA VAL A 6 -9.411 2.150 -1.984 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.498 3.301 0.176 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.378 2.392 0.994 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.750 1.309 1.329 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.625 0.935 0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.407 3.860 -0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.668 2.501 -2.094 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.805 3.870 -2.077 1.00 0.00 H new ATOM 123 N LYS A 7 -7.746 0.239 -2.557 1.00 0.00 N ATOM 124 CA LYS A 7 -7.206 -1.028 -3.034 1.00 0.00 C ATOM 125 C LYS A 7 -5.698 -1.077 -2.842 1.00 0.00 C ATOM 126 O LYS A 7 -5.045 -0.043 -2.715 1.00 0.00 O ATOM 127 CB LYS A 7 -7.558 -1.241 -4.507 1.00 0.00 C ATOM 128 CG LYS A 7 -9.050 -1.203 -4.790 1.00 0.00 C ATOM 129 CD LYS A 7 -9.792 -2.258 -3.989 1.00 0.00 C ATOM 130 CE LYS A 7 -11.248 -2.341 -4.402 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.989 -3.365 -3.619 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.499 1.049 -3.126 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.655 -1.830 -2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.064 -0.474 -5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.160 -2.203 -4.831 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.443 -0.216 -4.547 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.224 -1.362 -5.854 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.316 -3.228 -4.132 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.726 -2.024 -2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.720 -1.368 -4.266 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.311 -2.580 -5.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.922 -3.524 -4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.452 -4.256 -3.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.112 -3.033 -2.641 1.00 0.00 H new ATOM 145 N CYS A 8 -5.157 -2.291 -2.805 1.00 0.00 N ATOM 146 CA CYS A 8 -3.729 -2.491 -2.614 1.00 0.00 C ATOM 147 C CYS A 8 -2.960 -1.951 -3.811 1.00 0.00 C ATOM 148 O CYS A 8 -3.058 -2.495 -4.906 1.00 0.00 O ATOM 149 CB CYS A 8 -3.435 -3.980 -2.448 1.00 0.00 C ATOM 150 SG CYS A 8 -1.742 -4.369 -1.937 1.00 0.00 S ATOM 0 H CYS A 8 -5.692 -3.154 -2.906 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.415 -1.956 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.125 -4.392 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.639 -4.484 -3.393 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.020 -3.288 -1.967 1.00 0.00 H new ATOM 155 N GLY A 9 -2.176 -0.909 -3.595 1.00 0.00 N ATOM 156 CA GLY A 9 -1.451 -0.292 -4.687 1.00 0.00 C ATOM 157 C GLY A 9 -0.226 -1.084 -5.103 1.00 0.00 C ATOM 158 O GLY A 9 0.522 -0.665 -5.987 1.00 0.00 O ATOM 0 H GLY A 9 -2.027 -0.478 -2.683 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.116 -0.185 -5.544 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.146 0.712 -4.393 1.00 0.00 H new ATOM 162 N ILE A 10 -0.021 -2.233 -4.477 1.00 0.00 N ATOM 163 CA ILE A 10 1.151 -3.041 -4.755 1.00 0.00 C ATOM 164 C ILE A 10 0.796 -4.230 -5.643 1.00 0.00 C ATOM 165 O ILE A 10 1.531 -4.560 -6.570 1.00 0.00 O ATOM 166 CB ILE A 10 1.804 -3.526 -3.447 1.00 0.00 C ATOM 167 CG1 ILE A 10 2.057 -2.327 -2.530 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.106 -4.261 -3.734 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.853 -2.660 -1.295 1.00 0.00 C ATOM 0 H ILE A 10 -0.650 -2.624 -3.776 1.00 0.00 H new ATOM 0 HA ILE A 10 1.868 -2.417 -5.288 1.00 0.00 H new ATOM 0 HB ILE A 10 1.129 -4.223 -2.951 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.584 -1.556 -3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.099 -1.903 -2.229 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.550 -4.595 -2.796 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.904 -5.125 -4.367 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.797 -3.591 -4.244 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.990 -1.759 -0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.319 -3.407 -0.708 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.827 -3.055 -1.585 1.00 0.00 H new ATOM 181 N CYS A 11 -0.347 -4.855 -5.383 1.00 0.00 N ATOM 182 CA CYS A 11 -0.753 -6.012 -6.176 1.00 0.00 C ATOM 183 C CYS A 11 -2.061 -5.747 -6.912 1.00 0.00 C ATOM 184 O CYS A 11 -2.414 -6.465 -7.847 1.00 0.00 O ATOM 185 CB CYS A 11 -0.880 -7.261 -5.300 1.00 0.00 C ATOM 186 SG CYS A 11 -2.265 -7.236 -4.138 1.00 0.00 S ATOM 0 H CYS A 11 -0.998 -4.588 -4.645 1.00 0.00 H new ATOM 0 HA CYS A 11 0.025 -6.188 -6.918 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.983 -8.132 -5.947 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.045 -7.389 -4.738 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.142 -6.219 -3.338 1.00 0.00 H new ATOM 191 N ARG A 12 -2.771 -4.705 -6.473 1.00 0.00 N ATOM 192 CA ARG A 12 -4.054 -4.316 -7.058 1.00 0.00 C ATOM 193 C ARG A 12 -5.075 -5.444 -6.956 1.00 0.00 C ATOM 194 O ARG A 12 -6.033 -5.495 -7.723 1.00 0.00 O ATOM 195 CB ARG A 12 -3.875 -3.882 -8.518 1.00 0.00 C ATOM 196 CG ARG A 12 -3.010 -2.641 -8.686 1.00 0.00 C ATOM 197 CD ARG A 12 -3.665 -1.419 -8.062 1.00 0.00 C ATOM 198 NE ARG A 12 -2.789 -0.249 -8.089 1.00 0.00 N ATOM 199 CZ ARG A 12 -3.121 0.939 -7.583 1.00 0.00 C ATOM 200 NH1 ARG A 12 -4.328 1.132 -7.058 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -2.248 1.935 -7.617 1.00 0.00 N ATOM 0 H ARG A 12 -2.472 -4.108 -5.702 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.435 -3.468 -6.489 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.430 -4.703 -9.080 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.856 -3.692 -8.954 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.037 -2.809 -8.225 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.834 -2.460 -9.746 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.588 -1.192 -8.595 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.939 -1.642 -7.031 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.870 -0.347 -8.520 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.005 0.369 -7.041 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.577 2.043 -6.672 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.326 1.791 -8.029 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.498 2.846 -7.231 1.00 0.00 H new ATOM 215 N GLY A 13 -4.877 -6.327 -5.984 1.00 0.00 N ATOM 216 CA GLY A 13 -5.735 -7.485 -5.848 1.00 0.00 C ATOM 217 C GLY A 13 -6.991 -7.182 -5.068 1.00 0.00 C ATOM 218 O GLY A 13 -8.088 -7.149 -5.629 1.00 0.00 O ATOM 0 H GLY A 13 -4.135 -6.260 -5.287 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.005 -7.852 -6.838 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.186 -8.284 -5.351 1.00 0.00 H new ATOM 222 N VAL A 14 -6.836 -6.950 -3.775 1.00 0.00 N ATOM 223 CA VAL A 14 -7.972 -6.660 -2.917 1.00 0.00 C ATOM 224 C VAL A 14 -7.805 -5.294 -2.261 1.00 0.00 C ATOM 225 O VAL A 14 -6.915 -4.525 -2.641 1.00 0.00 O ATOM 226 CB VAL A 14 -8.172 -7.744 -1.830 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.342 -9.115 -2.460 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.012 -7.756 -0.848 1.00 0.00 C ATOM 0 H VAL A 14 -5.935 -6.957 -3.297 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.860 -6.656 -3.549 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.081 -7.499 -1.281 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.481 -9.861 -1.677 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.214 -9.109 -3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.453 -9.361 -3.041 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.180 -8.527 -0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.085 -7.966 -1.382 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.938 -6.784 -0.361 1.00 0.00 H new ATOM 238 N ASP A 15 -8.648 -5.002 -1.285 1.00 0.00 N ATOM 239 CA ASP A 15 -8.621 -3.718 -0.601 1.00 0.00 C ATOM 240 C ASP A 15 -7.340 -3.550 0.208 1.00 0.00 C ATOM 241 O ASP A 15 -6.824 -4.507 0.792 1.00 0.00 O ATOM 242 CB ASP A 15 -9.838 -3.577 0.315 1.00 0.00 C ATOM 243 CG ASP A 15 -11.145 -3.762 -0.425 1.00 0.00 C ATOM 244 OD1 ASP A 15 -11.550 -4.925 -0.632 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -11.776 -2.757 -0.814 1.00 0.00 O ATOM 0 H ASP A 15 -9.366 -5.642 -0.946 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.651 -2.936 -1.360 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.772 -4.311 1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.825 -2.592 0.782 1.00 0.00 H new ATOM 250 N GLY A 16 -6.824 -2.332 0.226 1.00 0.00 N ATOM 251 CA GLY A 16 -5.630 -2.039 0.984 1.00 0.00 C ATOM 252 C GLY A 16 -5.962 -1.622 2.397 1.00 0.00 C ATOM 253 O GLY A 16 -5.961 -0.433 2.719 1.00 0.00 O ATOM 0 H GLY A 16 -7.216 -1.535 -0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.986 -2.918 1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.070 -1.245 0.491 1.00 0.00 H new ATOM 257 N LYS A 17 -6.271 -2.597 3.238 1.00 0.00 N ATOM 258 CA LYS A 17 -6.630 -2.325 4.627 1.00 0.00 C ATOM 259 C LYS A 17 -5.441 -1.776 5.411 1.00 0.00 C ATOM 260 O LYS A 17 -5.603 -0.948 6.306 1.00 0.00 O ATOM 261 CB LYS A 17 -7.163 -3.588 5.304 1.00 0.00 C ATOM 262 CG LYS A 17 -6.346 -4.836 5.015 1.00 0.00 C ATOM 263 CD LYS A 17 -6.674 -5.939 6.003 1.00 0.00 C ATOM 264 CE LYS A 17 -6.103 -7.277 5.567 1.00 0.00 C ATOM 265 NZ LYS A 17 -6.564 -8.385 6.440 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.281 -3.585 2.986 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.414 -1.568 4.621 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.191 -3.426 6.382 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.190 -3.756 4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.547 -5.180 4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.283 -4.600 5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.278 -5.677 6.984 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.756 -6.023 6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.397 -7.479 4.537 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.014 -7.230 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.153 -9.281 6.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.261 -8.205 7.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.602 -8.446 6.404 1.00 0.00 H new ATOM 279 N TYR A 18 -4.251 -2.234 5.062 1.00 0.00 N ATOM 280 CA TYR A 18 -3.035 -1.802 5.730 1.00 0.00 C ATOM 281 C TYR A 18 -2.422 -0.623 4.973 1.00 0.00 C ATOM 282 O TYR A 18 -2.631 -0.477 3.766 1.00 0.00 O ATOM 283 CB TYR A 18 -2.041 -2.965 5.818 1.00 0.00 C ATOM 284 CG TYR A 18 -2.288 -3.943 6.948 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.570 -4.360 7.285 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.221 -4.466 7.669 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.780 -5.266 8.308 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.423 -5.370 8.693 1.00 0.00 C ATOM 289 CZ TYR A 18 -2.703 -5.767 9.009 1.00 0.00 C ATOM 290 OH TYR A 18 -2.907 -6.672 10.028 1.00 0.00 O ATOM 0 H TYR A 18 -4.101 -2.911 4.314 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.275 -1.480 6.743 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.062 -3.512 4.875 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.037 -2.556 5.927 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.416 -3.970 6.739 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.215 -4.160 7.424 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.783 -5.580 8.557 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.581 -5.764 9.243 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.044 -6.926 10.418 1.00 0.00 H new ATOM 300 N LYS A 19 -1.668 0.215 5.673 1.00 0.00 N ATOM 301 CA LYS A 19 -1.122 1.428 5.074 1.00 0.00 C ATOM 302 C LYS A 19 0.283 1.705 5.602 1.00 0.00 C ATOM 303 O LYS A 19 0.582 1.431 6.766 1.00 0.00 O ATOM 304 CB LYS A 19 -2.057 2.605 5.384 1.00 0.00 C ATOM 305 CG LYS A 19 -1.808 3.866 4.562 1.00 0.00 C ATOM 306 CD LYS A 19 -0.745 4.752 5.184 1.00 0.00 C ATOM 307 CE LYS A 19 -0.832 6.181 4.672 1.00 0.00 C ATOM 308 NZ LYS A 19 0.088 7.092 5.406 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.421 0.079 6.653 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.051 1.296 3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.086 2.283 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.963 2.855 6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.502 3.587 3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.738 4.427 4.469 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.856 4.747 6.268 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.242 4.346 4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.591 6.201 3.609 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.856 6.541 4.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.154 8.080 5.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.007 6.931 6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.069 6.903 5.116 1.00 0.00 H new ATOM 322 N CYS A 20 1.141 2.245 4.743 1.00 0.00 N ATOM 323 CA CYS A 20 2.500 2.591 5.138 1.00 0.00 C ATOM 324 C CYS A 20 2.573 4.061 5.502 1.00 0.00 C ATOM 325 O CYS A 20 2.396 4.925 4.646 1.00 0.00 O ATOM 326 CB CYS A 20 3.502 2.299 4.020 1.00 0.00 C ATOM 327 SG CYS A 20 5.228 2.611 4.494 1.00 0.00 S ATOM 0 H CYS A 20 0.919 2.452 3.769 1.00 0.00 H new ATOM 0 HA CYS A 20 2.760 1.978 6.001 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.400 1.258 3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.255 2.911 3.153 1.00 0.00 H new ATOM 0 HG CYS A 20 6.021 2.161 3.567 1.00 0.00 H new ATOM 332 N PRO A 21 2.824 4.369 6.775 1.00 0.00 N ATOM 333 CA PRO A 21 2.955 5.752 7.241 1.00 0.00 C ATOM 334 C PRO A 21 4.178 6.450 6.653 1.00 0.00 C ATOM 335 O PRO A 21 4.293 7.674 6.706 1.00 0.00 O ATOM 336 CB PRO A 21 3.094 5.613 8.761 1.00 0.00 C ATOM 337 CG PRO A 21 3.573 4.218 8.978 1.00 0.00 C ATOM 338 CD PRO A 21 2.977 3.397 7.870 1.00 0.00 C ATOM 0 HA PRO A 21 2.105 6.363 6.936 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.801 6.340 9.161 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.142 5.786 9.262 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.662 4.172 8.955 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.258 3.845 9.953 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.628 2.570 7.586 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.020 2.964 8.160 1.00 0.00 H new ATOM 346 N LYS A 22 5.075 5.671 6.065 1.00 0.00 N ATOM 347 CA LYS A 22 6.329 6.203 5.553 1.00 0.00 C ATOM 348 C LYS A 22 6.193 6.689 4.112 1.00 0.00 C ATOM 349 O LYS A 22 6.491 7.843 3.821 1.00 0.00 O ATOM 350 CB LYS A 22 7.425 5.147 5.647 1.00 0.00 C ATOM 351 CG LYS A 22 7.591 4.557 7.037 1.00 0.00 C ATOM 352 CD LYS A 22 8.009 5.610 8.059 1.00 0.00 C ATOM 353 CE LYS A 22 9.371 6.205 7.732 1.00 0.00 C ATOM 354 NZ LYS A 22 9.750 7.279 8.684 1.00 0.00 N1+ ATOM 0 H LYS A 22 4.957 4.667 5.931 1.00 0.00 H new ATOM 0 HA LYS A 22 6.598 7.061 6.168 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.203 4.343 4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.371 5.590 5.335 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.653 4.099 7.351 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.338 3.764 7.007 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.263 6.404 8.089 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.037 5.162 9.052 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.125 5.418 7.753 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.358 6.606 6.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.684 7.658 8.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.044 8.042 8.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.788 6.891 9.648 1.00 0.00 H new ATOM 368 N CYS A 23 5.748 5.821 3.205 1.00 0.00 N ATOM 369 CA CYS A 23 5.629 6.219 1.799 1.00 0.00 C ATOM 370 C CYS A 23 4.198 6.611 1.458 1.00 0.00 C ATOM 371 O CYS A 23 3.955 7.332 0.490 1.00 0.00 O ATOM 372 CB CYS A 23 6.141 5.133 0.832 1.00 0.00 C ATOM 373 SG CYS A 23 5.394 3.493 1.020 1.00 0.00 S ATOM 0 H CYS A 23 5.470 4.861 3.408 1.00 0.00 H new ATOM 0 HA CYS A 23 6.269 7.092 1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.971 5.474 -0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.219 5.037 0.961 1.00 0.00 H new ATOM 0 HG CYS A 23 5.263 3.218 2.284 1.00 0.00 H new ATOM 378 N GLY A 24 3.254 6.139 2.259 1.00 0.00 N ATOM 379 CA GLY A 24 1.869 6.506 2.066 1.00 0.00 C ATOM 380 C GLY A 24 1.146 5.509 1.200 1.00 0.00 C ATOM 381 O GLY A 24 0.062 5.784 0.684 1.00 0.00 O ATOM 0 H GLY A 24 3.425 5.507 3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.372 6.576 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.814 7.494 1.608 1.00 0.00 H new ATOM 385 N VAL A 25 1.745 4.340 1.055 1.00 0.00 N ATOM 386 CA VAL A 25 1.212 3.321 0.178 1.00 0.00 C ATOM 387 C VAL A 25 0.170 2.483 0.909 1.00 0.00 C ATOM 388 O VAL A 25 0.141 2.440 2.143 1.00 0.00 O ATOM 389 CB VAL A 25 2.336 2.410 -0.371 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.722 1.332 0.630 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.940 1.799 -1.704 1.00 0.00 C ATOM 0 H VAL A 25 2.604 4.075 1.537 1.00 0.00 H new ATOM 0 HA VAL A 25 0.738 3.822 -0.666 1.00 0.00 H new ATOM 0 HB VAL A 25 3.214 3.035 -0.533 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.514 0.712 0.210 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.076 1.799 1.549 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.853 0.712 0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.748 1.164 -2.067 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.037 1.201 -1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.750 2.593 -2.426 1.00 0.00 H new ATOM 401 N ARG A 26 -0.677 1.835 0.141 1.00 0.00 N ATOM 402 CA ARG A 26 -1.718 0.978 0.675 1.00 0.00 C ATOM 403 C ARG A 26 -1.489 -0.455 0.232 1.00 0.00 C ATOM 404 O ARG A 26 -1.303 -0.724 -0.955 1.00 0.00 O ATOM 405 CB ARG A 26 -3.091 1.442 0.191 1.00 0.00 C ATOM 406 CG ARG A 26 -3.655 2.623 0.958 1.00 0.00 C ATOM 407 CD ARG A 26 -4.113 2.205 2.343 1.00 0.00 C ATOM 408 NE ARG A 26 -4.828 3.277 3.032 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.719 3.076 4.002 1.00 0.00 C ATOM 410 NH1 ARG A 26 -6.061 1.839 4.351 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.290 4.109 4.606 1.00 0.00 N ATOM 0 H ARG A 26 -0.665 1.886 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.685 1.034 1.763 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.021 1.708 -0.864 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.790 0.609 0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.897 3.402 1.042 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.493 3.051 0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.760 1.332 2.262 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.248 1.907 2.936 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.633 4.239 2.753 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.641 1.040 3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.743 1.689 5.094 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.047 5.060 4.328 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.972 3.953 5.348 1.00 0.00 H new ATOM 425 N TYR A 27 -1.502 -1.372 1.179 1.00 0.00 N ATOM 426 CA TYR A 27 -1.338 -2.777 0.860 1.00 0.00 C ATOM 427 C TYR A 27 -2.423 -3.616 1.510 1.00 0.00 C ATOM 428 O TYR A 27 -2.988 -3.258 2.542 1.00 0.00 O ATOM 429 CB TYR A 27 0.043 -3.309 1.260 1.00 0.00 C ATOM 430 CG TYR A 27 0.776 -2.490 2.296 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.242 -2.280 3.556 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.014 -1.936 2.012 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.921 -1.543 4.503 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.696 -1.199 2.953 1.00 0.00 C ATOM 435 CZ TYR A 27 2.142 -1.007 4.194 1.00 0.00 C ATOM 436 OH TYR A 27 2.818 -0.284 5.140 1.00 0.00 O ATOM 0 H TYR A 27 -1.624 -1.171 2.172 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.425 -2.859 -0.223 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.073 -4.324 1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.663 -3.372 0.366 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.722 -2.700 3.801 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.451 -2.085 1.036 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.492 -1.390 5.482 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.661 -0.775 2.717 1.00 0.00 H new ATOM 0 HH TYR A 27 3.240 -0.895 5.779 1.00 0.00 H new ATOM 446 N CYS A 28 -2.698 -4.736 0.867 1.00 0.00 N ATOM 447 CA CYS A 28 -3.765 -5.631 1.268 1.00 0.00 C ATOM 448 C CYS A 28 -3.407 -6.390 2.541 1.00 0.00 C ATOM 449 O CYS A 28 -4.290 -6.889 3.234 1.00 0.00 O ATOM 450 CB CYS A 28 -4.060 -6.611 0.130 1.00 0.00 C ATOM 451 SG CYS A 28 -2.645 -7.637 -0.359 1.00 0.00 S ATOM 0 H CYS A 28 -2.182 -5.052 0.045 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.654 -5.037 1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.880 -7.263 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.403 -6.048 -0.738 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.464 -7.543 -1.643 1.00 0.00 H new ATOM 456 N SER A 29 -2.113 -6.467 2.840 1.00 0.00 N ATOM 457 CA SER A 29 -1.636 -7.179 4.015 1.00 0.00 C ATOM 458 C SER A 29 -0.120 -7.065 4.127 1.00 0.00 C ATOM 459 O SER A 29 0.504 -6.292 3.390 1.00 0.00 O ATOM 460 CB SER A 29 -2.029 -8.658 3.936 1.00 0.00 C ATOM 461 OG SER A 29 -1.474 -9.266 2.783 1.00 0.00 O ATOM 0 H SER A 29 -1.375 -6.041 2.279 1.00 0.00 H new ATOM 0 HA SER A 29 -2.095 -6.730 4.896 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.683 -9.179 4.829 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.115 -8.750 3.914 1.00 0.00 H new ATOM 0 HG SER A 29 -1.843 -8.843 1.980 1.00 0.00 H new ATOM 467 N LEU A 30 0.469 -7.845 5.026 1.00 0.00 N ATOM 468 CA LEU A 30 1.916 -7.896 5.168 1.00 0.00 C ATOM 469 C LEU A 30 2.577 -8.475 3.924 1.00 0.00 C ATOM 470 O LEU A 30 3.764 -8.244 3.688 1.00 0.00 O ATOM 471 CB LEU A 30 2.312 -8.731 6.384 1.00 0.00 C ATOM 472 CG LEU A 30 2.187 -8.029 7.735 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.484 -9.003 8.858 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.134 -6.842 7.808 1.00 0.00 C ATOM 0 H LEU A 30 -0.038 -8.453 5.670 1.00 0.00 H new ATOM 0 HA LEU A 30 2.262 -6.871 5.304 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.694 -9.629 6.403 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.344 -9.057 6.258 1.00 0.00 H new ATOM 0 HG LEU A 30 1.165 -7.665 7.843 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.392 -8.492 9.816 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.776 -9.831 8.819 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.498 -9.387 8.748 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.031 -6.354 8.777 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.160 -7.187 7.682 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.890 -6.133 7.017 1.00 0.00 H new ATOM 486 N LYS A 31 1.799 -9.203 3.127 1.00 0.00 N ATOM 487 CA LYS A 31 2.320 -9.867 1.936 1.00 0.00 C ATOM 488 C LYS A 31 2.928 -8.852 0.975 1.00 0.00 C ATOM 489 O LYS A 31 3.966 -9.100 0.358 1.00 0.00 O ATOM 490 CB LYS A 31 1.206 -10.639 1.229 1.00 0.00 C ATOM 491 CG LYS A 31 0.504 -11.655 2.114 1.00 0.00 C ATOM 492 CD LYS A 31 1.428 -12.789 2.521 1.00 0.00 C ATOM 493 CE LYS A 31 0.719 -13.783 3.426 1.00 0.00 C ATOM 494 NZ LYS A 31 -0.478 -14.373 2.772 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.802 -9.348 3.286 1.00 0.00 H new ATOM 0 HA LYS A 31 3.097 -10.564 2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.469 -9.930 0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.626 -11.153 0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.125 -11.158 3.007 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.358 -12.062 1.586 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.793 -13.301 1.630 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.300 -12.384 3.035 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.410 -14.579 3.703 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.420 -13.285 4.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.804 -15.194 3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.236 -13.662 2.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.233 -14.676 1.808 1.00 0.00 H new ATOM 508 N CYS A 32 2.272 -7.709 0.857 1.00 0.00 N ATOM 509 CA CYS A 32 2.760 -6.636 0.011 1.00 0.00 C ATOM 510 C CYS A 32 3.514 -5.600 0.844 1.00 0.00 C ATOM 511 O CYS A 32 4.344 -4.858 0.323 1.00 0.00 O ATOM 512 CB CYS A 32 1.595 -5.995 -0.742 1.00 0.00 C ATOM 513 SG CYS A 32 0.791 -7.116 -1.911 1.00 0.00 S ATOM 0 H CYS A 32 1.397 -7.502 1.339 1.00 0.00 H new ATOM 0 HA CYS A 32 3.456 -7.048 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.857 -5.643 -0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.958 -5.120 -1.281 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.411 -7.385 -1.497 1.00 0.00 H new ATOM 518 N TYR A 33 3.224 -5.567 2.142 1.00 0.00 N ATOM 519 CA TYR A 33 3.909 -4.664 3.063 1.00 0.00 C ATOM 520 C TYR A 33 5.412 -4.926 3.023 1.00 0.00 C ATOM 521 O TYR A 33 6.198 -4.038 2.689 1.00 0.00 O ATOM 522 CB TYR A 33 3.381 -4.858 4.495 1.00 0.00 C ATOM 523 CG TYR A 33 3.759 -3.760 5.478 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.791 -2.867 5.211 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.071 -3.618 6.678 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.126 -1.870 6.110 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.400 -2.625 7.581 1.00 0.00 C ATOM 528 CZ TYR A 33 4.430 -1.755 7.294 1.00 0.00 C ATOM 529 OH TYR A 33 4.757 -0.762 8.188 1.00 0.00 O ATOM 0 H TYR A 33 2.517 -6.157 2.581 1.00 0.00 H new ATOM 0 HA TYR A 33 3.715 -3.636 2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.294 -4.932 4.458 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.752 -5.809 4.877 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.341 -2.953 4.285 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.264 -4.297 6.909 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.930 -1.185 5.885 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.853 -2.531 8.507 1.00 0.00 H new ATOM 0 HH TYR A 33 4.170 -0.820 8.970 1.00 0.00 H new ATOM 539 N LYS A 34 5.802 -6.153 3.335 1.00 0.00 N ATOM 540 CA LYS A 34 7.213 -6.500 3.413 1.00 0.00 C ATOM 541 C LYS A 34 7.730 -7.002 2.067 1.00 0.00 C ATOM 542 O LYS A 34 8.568 -7.905 2.003 1.00 0.00 O ATOM 543 CB LYS A 34 7.449 -7.550 4.496 1.00 0.00 C ATOM 544 CG LYS A 34 6.846 -7.180 5.841 1.00 0.00 C ATOM 545 CD LYS A 34 7.279 -8.139 6.944 1.00 0.00 C ATOM 546 CE LYS A 34 7.059 -9.602 6.573 1.00 0.00 C ATOM 547 NZ LYS A 34 5.627 -9.919 6.329 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.164 -6.922 3.538 1.00 0.00 H new ATOM 0 HA LYS A 34 7.766 -5.598 3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.028 -8.500 4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.522 -7.701 4.617 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.144 -6.165 6.105 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.759 -7.183 5.764 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.334 -7.979 7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.725 -7.912 7.855 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.637 -9.838 5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.437 -10.237 7.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.525 -10.935 6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.069 -9.673 7.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.284 -9.371 5.514 1.00 0.00 H new ATOM 561 N ASP A 35 7.218 -6.424 0.993 1.00 0.00 N ATOM 562 CA ASP A 35 7.700 -6.733 -0.341 1.00 0.00 C ATOM 563 C ASP A 35 8.630 -5.623 -0.793 1.00 0.00 C ATOM 564 O ASP A 35 8.242 -4.461 -0.810 1.00 0.00 O ATOM 565 CB ASP A 35 6.532 -6.876 -1.322 1.00 0.00 C ATOM 566 CG ASP A 35 6.990 -7.205 -2.729 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.415 -6.281 -3.452 1.00 0.00 O ATOM 568 OD2 ASP A 35 6.930 -8.394 -3.116 1.00 0.00 O1- ATOM 0 H ASP A 35 6.466 -5.736 1.020 1.00 0.00 H new ATOM 0 HA ASP A 35 8.236 -7.682 -0.319 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.860 -7.659 -0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.960 -5.948 -1.338 1.00 0.00 H new ATOM 573 N ALA A 36 9.859 -5.970 -1.126 1.00 0.00 N ATOM 574 CA ALA A 36 10.845 -4.973 -1.516 1.00 0.00 C ATOM 575 C ALA A 36 11.063 -4.979 -3.021 1.00 0.00 C ATOM 576 O ALA A 36 12.057 -4.446 -3.519 1.00 0.00 O ATOM 577 CB ALA A 36 12.158 -5.210 -0.785 1.00 0.00 C ATOM 0 H ALA A 36 10.200 -6.931 -1.135 1.00 0.00 H new ATOM 0 HA ALA A 36 10.463 -3.991 -1.236 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.884 -4.456 -1.088 1.00 0.00 H new ATOM 0 HB2 ALA A 36 11.993 -5.143 0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.539 -6.201 -1.033 1.00 0.00 H new ATOM 583 N ALA A 37 10.130 -5.580 -3.742 1.00 0.00 N ATOM 584 CA ALA A 37 10.202 -5.632 -5.191 1.00 0.00 C ATOM 585 C ALA A 37 9.306 -4.565 -5.797 1.00 0.00 C ATOM 586 O ALA A 37 9.717 -3.821 -6.687 1.00 0.00 O ATOM 587 CB ALA A 37 9.805 -7.011 -5.693 1.00 0.00 C ATOM 0 H ALA A 37 9.311 -6.040 -3.344 1.00 0.00 H new ATOM 0 HA ALA A 37 11.230 -5.439 -5.498 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.864 -7.033 -6.781 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.481 -7.758 -5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.784 -7.232 -5.381 1.00 0.00 H new