USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=12 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 -62:sc= -0.472 USER MOD Set 2.1: A 8 CYS SG : rot 164:sc= -1.21! USER MOD Set 2.2: A 11 CYS SG : rot -59:sc= 1.52 USER MOD Set 2.3: A 28 CYS SG : rot -127:sc= 0.766 USER MOD Set 2.4: A 32 CYS SG : rot 119:sc= 0.314 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -156:sc= 0.654 (180deg=-0.34!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.0637 (180deg=-0.351) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 98:sc= 0.802 USER MOD Single : A 29 SER OG : rot -9:sc= 0.821 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 -9.835 1.801 -0.641 1.00 0.00 N ATOM 108 CA VAL A 6 -8.734 1.836 -1.562 1.00 0.00 C ATOM 109 C VAL A 6 -8.280 0.414 -1.870 1.00 0.00 C ATOM 110 O VAL A 6 -8.530 -0.497 -1.088 1.00 0.00 O ATOM 111 CB VAL A 6 -7.581 2.658 -0.958 1.00 0.00 C ATOM 112 CG1 VAL A 6 -6.811 1.856 0.082 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.672 3.173 -2.047 1.00 0.00 C ATOM 0 HA VAL A 6 -9.047 2.310 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.010 3.518 -0.443 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.004 2.466 0.488 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.485 1.563 0.887 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.392 0.964 -0.384 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.863 3.752 -1.602 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.255 2.332 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.241 3.808 -2.726 1.00 0.00 H new ATOM 123 N LYS A 7 -7.647 0.215 -3.013 1.00 0.00 N ATOM 124 CA LYS A 7 -7.145 -1.103 -3.374 1.00 0.00 C ATOM 125 C LYS A 7 -5.655 -1.195 -3.080 1.00 0.00 C ATOM 126 O LYS A 7 -4.968 -0.176 -3.004 1.00 0.00 O ATOM 127 CB LYS A 7 -7.405 -1.393 -4.851 1.00 0.00 C ATOM 128 CG LYS A 7 -8.865 -1.292 -5.254 1.00 0.00 C ATOM 129 CD LYS A 7 -9.710 -2.337 -4.545 1.00 0.00 C ATOM 130 CE LYS A 7 -11.121 -2.371 -5.100 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.939 -3.430 -4.458 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.468 0.943 -3.705 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.672 -1.847 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.823 -0.697 -5.455 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.044 -2.395 -5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.241 -0.297 -5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.956 -1.419 -6.333 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.249 -3.318 -4.657 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.742 -2.120 -3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.596 -1.402 -4.947 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.085 -2.542 -6.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.897 -3.422 -4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.500 -4.358 -4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.995 -3.253 -3.435 1.00 0.00 H new ATOM 145 N CYS A 8 -5.166 -2.416 -2.901 1.00 0.00 N ATOM 146 CA CYS A 8 -3.754 -2.645 -2.624 1.00 0.00 C ATOM 147 C CYS A 8 -2.900 -2.172 -3.792 1.00 0.00 C ATOM 148 O CYS A 8 -2.916 -2.776 -4.862 1.00 0.00 O ATOM 149 CB CYS A 8 -3.505 -4.130 -2.376 1.00 0.00 C ATOM 150 SG CYS A 8 -1.814 -4.537 -1.869 1.00 0.00 S ATOM 0 H CYS A 8 -5.729 -3.265 -2.943 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.480 -2.079 -1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.194 -4.477 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.740 -4.681 -3.286 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.789 -5.734 -1.363 1.00 0.00 H new ATOM 155 N GLY A 9 -2.133 -1.118 -3.571 1.00 0.00 N ATOM 156 CA GLY A 9 -1.314 -0.557 -4.627 1.00 0.00 C ATOM 157 C GLY A 9 -0.033 -1.335 -4.848 1.00 0.00 C ATOM 158 O GLY A 9 0.953 -0.789 -5.333 1.00 0.00 O ATOM 0 H GLY A 9 -2.062 -0.637 -2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.887 -0.537 -5.554 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.069 0.476 -4.381 1.00 0.00 H new ATOM 162 N ILE A 10 -0.038 -2.611 -4.482 1.00 0.00 N ATOM 163 CA ILE A 10 1.130 -3.456 -4.670 1.00 0.00 C ATOM 164 C ILE A 10 0.773 -4.707 -5.470 1.00 0.00 C ATOM 165 O ILE A 10 1.539 -5.142 -6.326 1.00 0.00 O ATOM 166 CB ILE A 10 1.763 -3.855 -3.320 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.995 -2.602 -2.467 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.069 -4.609 -3.544 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.838 -2.835 -1.239 1.00 0.00 C ATOM 0 H ILE A 10 -0.836 -3.080 -4.055 1.00 0.00 H new ATOM 0 HA ILE A 10 1.863 -2.876 -5.231 1.00 0.00 H new ATOM 0 HB ILE A 10 1.080 -4.518 -2.789 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.474 -1.841 -3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.029 -2.202 -2.160 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.501 -4.882 -2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.873 -5.511 -4.123 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.768 -3.973 -4.088 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.953 -1.898 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.352 -3.571 -0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.820 -3.204 -1.536 1.00 0.00 H new ATOM 181 N CYS A 11 -0.399 -5.278 -5.211 1.00 0.00 N ATOM 182 CA CYS A 11 -0.829 -6.463 -5.951 1.00 0.00 C ATOM 183 C CYS A 11 -2.128 -6.191 -6.697 1.00 0.00 C ATOM 184 O CYS A 11 -2.505 -6.928 -7.608 1.00 0.00 O ATOM 185 CB CYS A 11 -1.000 -7.673 -5.021 1.00 0.00 C ATOM 186 SG CYS A 11 -2.390 -7.553 -3.867 1.00 0.00 S ATOM 0 H CYS A 11 -1.059 -4.948 -4.507 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.049 -6.697 -6.675 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.129 -8.567 -5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.082 -7.807 -4.449 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.246 -6.498 -3.122 1.00 0.00 H new ATOM 191 N ARG A 12 -2.801 -5.108 -6.294 1.00 0.00 N ATOM 192 CA ARG A 12 -4.084 -4.704 -6.864 1.00 0.00 C ATOM 193 C ARG A 12 -5.121 -5.815 -6.750 1.00 0.00 C ATOM 194 O ARG A 12 -6.061 -5.890 -7.540 1.00 0.00 O ATOM 195 CB ARG A 12 -3.923 -4.254 -8.322 1.00 0.00 C ATOM 196 CG ARG A 12 -3.256 -2.892 -8.472 1.00 0.00 C ATOM 197 CD ARG A 12 -1.746 -2.954 -8.286 1.00 0.00 C ATOM 198 NE ARG A 12 -1.147 -1.618 -8.293 1.00 0.00 N ATOM 199 CZ ARG A 12 0.152 -1.373 -8.481 1.00 0.00 C ATOM 200 NH1 ARG A 12 1.003 -2.371 -8.688 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 0.598 -0.123 -8.467 1.00 0.00 N ATOM 0 H ARG A 12 -2.466 -4.486 -5.559 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.445 -3.854 -6.285 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.335 -4.998 -8.860 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.905 -4.222 -8.794 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.480 -2.489 -9.460 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.680 -2.202 -7.742 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.515 -3.452 -7.344 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.305 -3.555 -9.081 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.764 -0.820 -8.144 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.666 -3.334 -8.704 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.994 -2.175 -8.831 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.051 0.648 -8.313 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.590 0.066 -8.610 1.00 0.00 H new ATOM 215 N GLY A 13 -4.956 -6.658 -5.736 1.00 0.00 N ATOM 216 CA GLY A 13 -5.850 -7.779 -5.550 1.00 0.00 C ATOM 217 C GLY A 13 -7.111 -7.382 -4.821 1.00 0.00 C ATOM 218 O GLY A 13 -8.194 -7.366 -5.404 1.00 0.00 O ATOM 0 H GLY A 13 -4.215 -6.582 -5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.110 -8.200 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.338 -8.562 -4.990 1.00 0.00 H new ATOM 222 N VAL A 14 -6.975 -7.052 -3.545 1.00 0.00 N ATOM 223 CA VAL A 14 -8.112 -6.619 -2.748 1.00 0.00 C ATOM 224 C VAL A 14 -7.881 -5.215 -2.206 1.00 0.00 C ATOM 225 O VAL A 14 -6.944 -4.527 -2.625 1.00 0.00 O ATOM 226 CB VAL A 14 -8.401 -7.584 -1.573 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.610 -8.997 -2.077 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.283 -7.551 -0.543 1.00 0.00 C ATOM 0 H VAL A 14 -6.089 -7.076 -3.040 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.980 -6.620 -3.407 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.318 -7.248 -1.088 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.812 -9.658 -1.234 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.456 -9.017 -2.764 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.713 -9.335 -2.596 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.516 -8.239 0.269 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.346 -7.849 -1.013 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.184 -6.541 -0.145 1.00 0.00 H new ATOM 238 N ASP A 15 -8.737 -4.802 -1.285 1.00 0.00 N ATOM 239 CA ASP A 15 -8.636 -3.495 -0.654 1.00 0.00 C ATOM 240 C ASP A 15 -7.321 -3.337 0.106 1.00 0.00 C ATOM 241 O ASP A 15 -6.774 -4.299 0.652 1.00 0.00 O ATOM 242 CB ASP A 15 -9.819 -3.265 0.294 1.00 0.00 C ATOM 243 CG ASP A 15 -9.899 -4.291 1.410 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.461 -5.385 1.181 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -9.435 -4.001 2.533 1.00 0.00 O ATOM 0 H ASP A 15 -9.522 -5.363 -0.954 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.659 -2.746 -1.446 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.739 -2.269 0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.746 -3.288 -0.279 1.00 0.00 H new ATOM 250 N GLY A 16 -6.812 -2.116 0.114 1.00 0.00 N ATOM 251 CA GLY A 16 -5.615 -1.804 0.862 1.00 0.00 C ATOM 252 C GLY A 16 -5.943 -1.364 2.271 1.00 0.00 C ATOM 253 O GLY A 16 -5.809 -0.188 2.617 1.00 0.00 O ATOM 0 H GLY A 16 -7.213 -1.326 -0.392 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.966 -2.679 0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.061 -1.015 0.353 1.00 0.00 H new ATOM 257 N LYS A 17 -6.398 -2.314 3.073 1.00 0.00 N ATOM 258 CA LYS A 17 -6.800 -2.049 4.451 1.00 0.00 C ATOM 259 C LYS A 17 -5.612 -1.640 5.320 1.00 0.00 C ATOM 260 O LYS A 17 -5.774 -0.954 6.330 1.00 0.00 O ATOM 261 CB LYS A 17 -7.467 -3.290 5.040 1.00 0.00 C ATOM 262 CG LYS A 17 -6.659 -4.560 4.837 1.00 0.00 C ATOM 263 CD LYS A 17 -7.182 -5.705 5.688 1.00 0.00 C ATOM 264 CE LYS A 17 -8.280 -6.498 4.989 1.00 0.00 C ATOM 265 NZ LYS A 17 -9.475 -5.672 4.662 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.500 -3.289 2.791 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.505 -1.218 4.439 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.627 -3.136 6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.450 -3.416 4.585 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.689 -4.846 3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.615 -4.370 5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.358 -6.374 5.937 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.567 -5.309 6.628 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.881 -6.929 4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.583 -7.329 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.309 -6.287 4.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.633 -4.976 5.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.318 -5.175 3.762 1.00 0.00 H new ATOM 279 N TYR A 18 -4.424 -2.062 4.922 1.00 0.00 N ATOM 280 CA TYR A 18 -3.207 -1.756 5.660 1.00 0.00 C ATOM 281 C TYR A 18 -2.493 -0.569 5.009 1.00 0.00 C ATOM 282 O TYR A 18 -2.578 -0.377 3.795 1.00 0.00 O ATOM 283 CB TYR A 18 -2.292 -2.986 5.689 1.00 0.00 C ATOM 284 CG TYR A 18 -2.680 -4.059 6.680 1.00 0.00 C ATOM 285 CD1 TYR A 18 -4.004 -4.284 7.018 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.710 -4.870 7.258 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.355 -5.281 7.903 1.00 0.00 C ATOM 288 CE2 TYR A 18 -2.052 -5.868 8.148 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.377 -6.070 8.467 1.00 0.00 C ATOM 290 OH TYR A 18 -3.725 -7.067 9.352 1.00 0.00 O ATOM 0 H TYR A 18 -4.274 -2.623 4.084 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.462 -1.490 6.686 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.272 -3.426 4.692 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.277 -2.658 5.913 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.775 -3.667 6.580 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.671 -4.716 7.006 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.393 -5.443 8.153 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.286 -6.487 8.592 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.917 -7.531 9.657 1.00 0.00 H new ATOM 300 N LYS A 19 -1.786 0.220 5.805 1.00 0.00 N ATOM 301 CA LYS A 19 -1.171 1.444 5.299 1.00 0.00 C ATOM 302 C LYS A 19 0.292 1.541 5.728 1.00 0.00 C ATOM 303 O LYS A 19 0.660 1.101 6.815 1.00 0.00 O ATOM 304 CB LYS A 19 -1.975 2.653 5.805 1.00 0.00 C ATOM 305 CG LYS A 19 -1.726 3.963 5.075 1.00 0.00 C ATOM 306 CD LYS A 19 -0.439 4.635 5.500 1.00 0.00 C ATOM 307 CE LYS A 19 -0.461 6.113 5.167 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.424 6.861 6.019 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.623 0.039 6.796 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.187 1.431 4.209 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.036 2.415 5.735 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.750 2.799 6.862 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.695 3.776 4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.561 4.639 5.257 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.292 4.502 6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.405 4.159 5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.538 6.529 5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.727 6.245 4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.171 7.870 6.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.385 6.748 5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.391 6.489 6.990 1.00 0.00 H new ATOM 322 N CYS A 20 1.118 2.116 4.856 1.00 0.00 N ATOM 323 CA CYS A 20 2.541 2.295 5.131 1.00 0.00 C ATOM 324 C CYS A 20 2.821 3.740 5.522 1.00 0.00 C ATOM 325 O CYS A 20 2.797 4.629 4.674 1.00 0.00 O ATOM 326 CB CYS A 20 3.370 1.922 3.896 1.00 0.00 C ATOM 327 SG CYS A 20 5.152 1.903 4.154 1.00 0.00 S ATOM 0 H CYS A 20 0.822 2.468 3.946 1.00 0.00 H new ATOM 0 HA CYS A 20 2.821 1.641 5.957 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.057 0.936 3.551 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.141 2.627 3.097 1.00 0.00 H new ATOM 0 HG CYS A 20 5.747 1.574 3.046 1.00 0.00 H new ATOM 332 N PRO A 21 3.100 3.994 6.809 1.00 0.00 N ATOM 333 CA PRO A 21 3.328 5.354 7.324 1.00 0.00 C ATOM 334 C PRO A 21 4.621 5.980 6.803 1.00 0.00 C ATOM 335 O PRO A 21 4.861 7.173 6.983 1.00 0.00 O ATOM 336 CB PRO A 21 3.413 5.147 8.838 1.00 0.00 C ATOM 337 CG PRO A 21 3.841 3.730 9.004 1.00 0.00 C ATOM 338 CD PRO A 21 3.208 2.977 7.869 1.00 0.00 C ATOM 0 HA PRO A 21 2.541 6.039 7.009 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.129 5.832 9.292 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.451 5.328 9.317 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.927 3.643 8.974 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.516 3.333 9.966 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.821 2.132 7.555 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.232 2.578 8.145 1.00 0.00 H new ATOM 346 N LYS A 22 5.442 5.175 6.150 1.00 0.00 N ATOM 347 CA LYS A 22 6.738 5.637 5.674 1.00 0.00 C ATOM 348 C LYS A 22 6.603 6.365 4.343 1.00 0.00 C ATOM 349 O LYS A 22 7.117 7.471 4.176 1.00 0.00 O ATOM 350 CB LYS A 22 7.700 4.461 5.521 1.00 0.00 C ATOM 351 CG LYS A 22 7.797 3.577 6.755 1.00 0.00 C ATOM 352 CD LYS A 22 8.317 4.335 7.967 1.00 0.00 C ATOM 353 CE LYS A 22 9.738 4.836 7.758 1.00 0.00 C ATOM 354 NZ LYS A 22 10.257 5.537 8.961 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.236 4.199 5.937 1.00 0.00 H new ATOM 0 HA LYS A 22 7.136 6.333 6.413 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.382 3.852 4.675 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.692 4.845 5.283 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.814 3.164 6.982 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.456 2.735 6.545 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.661 5.180 8.175 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.286 3.685 8.842 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.389 3.995 7.518 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.763 5.512 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.228 5.864 8.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.651 6.354 9.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.257 4.884 9.770 1.00 0.00 H new ATOM 368 N CYS A 23 5.900 5.748 3.403 1.00 0.00 N ATOM 369 CA CYS A 23 5.763 6.312 2.066 1.00 0.00 C ATOM 370 C CYS A 23 4.330 6.775 1.816 1.00 0.00 C ATOM 371 O CYS A 23 4.097 7.751 1.101 1.00 0.00 O ATOM 372 CB CYS A 23 6.162 5.268 1.026 1.00 0.00 C ATOM 373 SG CYS A 23 5.086 3.822 1.028 1.00 0.00 S ATOM 0 H CYS A 23 5.417 4.860 3.540 1.00 0.00 H new ATOM 0 HA CYS A 23 6.421 7.177 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.145 5.725 0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.188 4.951 1.213 1.00 0.00 H new ATOM 0 HG CYS A 23 5.165 3.224 2.179 1.00 0.00 H new ATOM 378 N GLY A 24 3.375 6.061 2.406 1.00 0.00 N ATOM 379 CA GLY A 24 1.978 6.411 2.257 1.00 0.00 C ATOM 380 C GLY A 24 1.238 5.439 1.361 1.00 0.00 C ATOM 381 O GLY A 24 0.136 5.725 0.902 1.00 0.00 O ATOM 0 H GLY A 24 3.548 5.241 2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.504 6.432 3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.899 7.416 1.843 1.00 0.00 H new ATOM 385 N VAL A 25 1.837 4.278 1.128 1.00 0.00 N ATOM 386 CA VAL A 25 1.259 3.295 0.225 1.00 0.00 C ATOM 387 C VAL A 25 0.177 2.488 0.930 1.00 0.00 C ATOM 388 O VAL A 25 0.131 2.427 2.163 1.00 0.00 O ATOM 389 CB VAL A 25 2.335 2.338 -0.341 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.733 1.285 0.680 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.874 1.687 -1.635 1.00 0.00 C ATOM 0 H VAL A 25 2.721 3.996 1.552 1.00 0.00 H new ATOM 0 HA VAL A 25 0.816 3.843 -0.607 1.00 0.00 H new ATOM 0 HB VAL A 25 3.216 2.939 -0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.490 0.629 0.250 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.137 1.773 1.567 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.858 0.697 0.956 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.654 1.021 -2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.965 1.114 -1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.672 2.458 -2.378 1.00 0.00 H new ATOM 401 N ARG A 26 -0.696 1.892 0.141 1.00 0.00 N ATOM 402 CA ARG A 26 -1.770 1.068 0.658 1.00 0.00 C ATOM 403 C ARG A 26 -1.578 -0.382 0.228 1.00 0.00 C ATOM 404 O ARG A 26 -1.523 -0.675 -0.965 1.00 0.00 O ATOM 405 CB ARG A 26 -3.111 1.574 0.132 1.00 0.00 C ATOM 406 CG ARG A 26 -3.461 2.984 0.573 1.00 0.00 C ATOM 407 CD ARG A 26 -3.485 3.100 2.086 1.00 0.00 C ATOM 408 NE ARG A 26 -4.179 4.303 2.540 1.00 0.00 N ATOM 409 CZ ARG A 26 -3.684 5.539 2.476 1.00 0.00 C ATOM 410 NH1 ARG A 26 -2.481 5.762 1.955 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -4.398 6.555 2.935 1.00 0.00 N ATOM 0 H ARG A 26 -0.680 1.966 -0.876 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.758 1.124 1.746 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.098 1.539 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.898 0.896 0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.734 3.686 0.164 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.435 3.262 0.170 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.973 2.221 2.508 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.463 3.109 2.464 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.112 4.188 2.936 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.927 4.983 1.599 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.112 6.712 1.911 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.322 6.390 3.335 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.024 7.503 2.889 1.00 0.00 H new ATOM 425 N TYR A 27 -1.479 -1.287 1.188 1.00 0.00 N ATOM 426 CA TYR A 27 -1.376 -2.706 0.878 1.00 0.00 C ATOM 427 C TYR A 27 -2.496 -3.485 1.534 1.00 0.00 C ATOM 428 O TYR A 27 -3.076 -3.061 2.530 1.00 0.00 O ATOM 429 CB TYR A 27 -0.022 -3.308 1.277 1.00 0.00 C ATOM 430 CG TYR A 27 0.711 -2.571 2.367 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.108 -2.327 3.584 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.012 -2.130 2.179 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.774 -1.665 4.589 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.687 -1.465 3.181 1.00 0.00 C ATOM 435 CZ TYR A 27 2.059 -1.238 4.385 1.00 0.00 C ATOM 436 OH TYR A 27 2.722 -0.592 5.396 1.00 0.00 O ATOM 0 H TYR A 27 -1.468 -1.067 2.184 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.462 -2.787 -0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.181 -4.337 1.599 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.615 -3.346 0.394 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.905 -2.662 3.750 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.504 -2.310 1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.286 -1.483 5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.700 -1.125 3.023 1.00 0.00 H new ATOM 0 HH TYR A 27 3.299 -1.228 5.867 1.00 0.00 H new ATOM 446 N CYS A 28 -2.792 -4.628 0.947 1.00 0.00 N ATOM 447 CA CYS A 28 -3.865 -5.478 1.415 1.00 0.00 C ATOM 448 C CYS A 28 -3.495 -6.138 2.740 1.00 0.00 C ATOM 449 O CYS A 28 -4.351 -6.326 3.602 1.00 0.00 O ATOM 450 CB CYS A 28 -4.193 -6.535 0.354 1.00 0.00 C ATOM 451 SG CYS A 28 -2.822 -7.646 -0.061 1.00 0.00 S ATOM 0 H CYS A 28 -2.295 -4.992 0.134 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.750 -4.864 1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.034 -7.133 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.520 -6.029 -0.554 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.639 -7.648 -1.348 1.00 0.00 H new ATOM 456 N SER A 29 -2.211 -6.454 2.911 1.00 0.00 N ATOM 457 CA SER A 29 -1.753 -7.192 4.087 1.00 0.00 C ATOM 458 C SER A 29 -0.227 -7.163 4.203 1.00 0.00 C ATOM 459 O SER A 29 0.445 -6.477 3.424 1.00 0.00 O ATOM 460 CB SER A 29 -2.238 -8.651 4.043 1.00 0.00 C ATOM 461 OG SER A 29 -3.654 -8.739 4.115 1.00 0.00 O ATOM 0 H SER A 29 -1.472 -6.211 2.252 1.00 0.00 H new ATOM 0 HA SER A 29 -2.179 -6.701 4.962 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.891 -9.122 3.123 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.797 -9.206 4.871 1.00 0.00 H new ATOM 0 HG SER A 29 -4.027 -7.856 4.318 1.00 0.00 H new ATOM 467 N LEU A 30 0.310 -7.924 5.154 1.00 0.00 N ATOM 468 CA LEU A 30 1.748 -7.965 5.413 1.00 0.00 C ATOM 469 C LEU A 30 2.520 -8.499 4.206 1.00 0.00 C ATOM 470 O LEU A 30 3.663 -8.105 3.967 1.00 0.00 O ATOM 471 CB LEU A 30 2.038 -8.843 6.634 1.00 0.00 C ATOM 472 CG LEU A 30 3.498 -8.873 7.097 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.927 -7.511 7.619 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.693 -9.941 8.163 1.00 0.00 C ATOM 0 H LEU A 30 -0.238 -8.529 5.766 1.00 0.00 H new ATOM 0 HA LEU A 30 2.078 -6.944 5.606 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.420 -8.497 7.463 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.726 -9.863 6.408 1.00 0.00 H new ATOM 0 HG LEU A 30 4.125 -9.120 6.240 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.967 -7.556 7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.825 -6.769 6.827 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.297 -7.230 8.463 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.735 -9.950 8.482 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.054 -9.722 9.018 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.430 -10.916 7.753 1.00 0.00 H new ATOM 486 N LYS A 31 1.889 -9.396 3.452 1.00 0.00 N ATOM 487 CA LYS A 31 2.519 -9.998 2.277 1.00 0.00 C ATOM 488 C LYS A 31 3.042 -8.934 1.314 1.00 0.00 C ATOM 489 O LYS A 31 4.150 -9.048 0.790 1.00 0.00 O ATOM 490 CB LYS A 31 1.531 -10.910 1.551 1.00 0.00 C ATOM 491 CG LYS A 31 1.070 -12.093 2.387 1.00 0.00 C ATOM 492 CD LYS A 31 2.234 -12.964 2.838 1.00 0.00 C ATOM 493 CE LYS A 31 3.018 -13.522 1.659 1.00 0.00 C ATOM 494 NZ LYS A 31 4.153 -14.374 2.100 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.940 -9.723 3.633 1.00 0.00 H new ATOM 0 HA LYS A 31 3.367 -10.588 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.661 -10.325 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.995 -11.280 0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.530 -11.730 3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.370 -12.695 1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.900 -12.379 3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.857 -13.787 3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.352 -14.106 1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.396 -12.699 1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.661 -14.734 1.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.803 -13.811 2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.791 -15.174 2.657 1.00 0.00 H new ATOM 508 N CYS A 32 2.245 -7.904 1.088 1.00 0.00 N ATOM 509 CA CYS A 32 2.653 -6.816 0.216 1.00 0.00 C ATOM 510 C CYS A 32 3.413 -5.754 1.001 1.00 0.00 C ATOM 511 O CYS A 32 4.192 -4.993 0.435 1.00 0.00 O ATOM 512 CB CYS A 32 1.435 -6.213 -0.479 1.00 0.00 C ATOM 513 SG CYS A 32 0.623 -7.359 -1.615 1.00 0.00 S ATOM 0 H CYS A 32 1.315 -7.798 1.494 1.00 0.00 H new ATOM 0 HA CYS A 32 3.323 -7.212 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.717 -5.890 0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.742 -5.323 -1.029 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.596 -7.573 -1.218 1.00 0.00 H new ATOM 518 N TYR A 33 3.179 -5.715 2.307 1.00 0.00 N ATOM 519 CA TYR A 33 3.882 -4.792 3.192 1.00 0.00 C ATOM 520 C TYR A 33 5.392 -4.996 3.073 1.00 0.00 C ATOM 521 O TYR A 33 6.126 -4.082 2.711 1.00 0.00 O ATOM 522 CB TYR A 33 3.432 -5.012 4.648 1.00 0.00 C ATOM 523 CG TYR A 33 3.898 -3.961 5.644 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.836 -2.996 5.301 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.378 -3.932 6.932 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.244 -2.034 6.208 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.782 -2.977 7.848 1.00 0.00 C ATOM 528 CZ TYR A 33 4.713 -2.031 7.483 1.00 0.00 C ATOM 529 OH TYR A 33 5.114 -1.077 8.395 1.00 0.00 O ATOM 0 H TYR A 33 2.504 -6.316 2.780 1.00 0.00 H new ATOM 0 HA TYR A 33 3.641 -3.770 2.898 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.343 -5.052 4.671 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.793 -5.986 4.978 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.256 -2.996 4.306 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.644 -4.669 7.224 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.973 -1.290 5.921 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.368 -2.974 8.846 1.00 0.00 H new ATOM 0 HH TYR A 33 4.643 -1.217 9.243 1.00 0.00 H new ATOM 539 N LYS A 34 5.846 -6.206 3.356 1.00 0.00 N ATOM 540 CA LYS A 34 7.274 -6.496 3.349 1.00 0.00 C ATOM 541 C LYS A 34 7.759 -6.888 1.956 1.00 0.00 C ATOM 542 O LYS A 34 8.417 -7.913 1.770 1.00 0.00 O ATOM 543 CB LYS A 34 7.604 -7.593 4.360 1.00 0.00 C ATOM 544 CG LYS A 34 7.287 -7.203 5.795 1.00 0.00 C ATOM 545 CD LYS A 34 7.847 -8.212 6.787 1.00 0.00 C ATOM 546 CE LYS A 34 7.305 -9.612 6.549 1.00 0.00 C ATOM 547 NZ LYS A 34 7.942 -10.609 7.448 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.252 -7.001 3.592 1.00 0.00 H new ATOM 0 HA LYS A 34 7.798 -5.585 3.638 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.046 -8.494 4.104 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.663 -7.841 4.284 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.702 -6.217 6.005 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.207 -7.128 5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.934 -8.228 6.712 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.602 -7.897 7.801 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.227 -9.616 6.707 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.476 -9.897 5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.547 -11.552 7.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.968 -10.623 7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.757 -10.351 8.438 1.00 0.00 H new ATOM 561 N ASP A 35 7.422 -6.066 0.981 1.00 0.00 N ATOM 562 CA ASP A 35 7.912 -6.225 -0.372 1.00 0.00 C ATOM 563 C ASP A 35 8.888 -5.094 -0.664 1.00 0.00 C ATOM 564 O ASP A 35 8.784 -4.021 -0.071 1.00 0.00 O ATOM 565 CB ASP A 35 6.736 -6.210 -1.359 1.00 0.00 C ATOM 566 CG ASP A 35 7.168 -6.299 -2.804 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.511 -5.257 -3.382 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.154 -7.414 -3.369 1.00 0.00 O ATOM 0 H ASP A 35 6.799 -5.268 1.106 1.00 0.00 H new ATOM 0 HA ASP A 35 8.425 -7.180 -0.483 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.071 -7.044 -1.134 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.161 -5.295 -1.215 1.00 0.00 H new ATOM 573 N ALA A 36 9.855 -5.337 -1.528 1.00 0.00 N ATOM 574 CA ALA A 36 10.827 -4.311 -1.881 1.00 0.00 C ATOM 575 C ALA A 36 10.945 -4.168 -3.392 1.00 0.00 C ATOM 576 O ALA A 36 11.699 -3.336 -3.898 1.00 0.00 O ATOM 577 CB ALA A 36 12.179 -4.629 -1.263 1.00 0.00 C ATOM 0 H ALA A 36 9.991 -6.231 -1.999 1.00 0.00 H new ATOM 0 HA ALA A 36 10.479 -3.358 -1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.895 -3.854 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.083 -4.669 -0.178 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.530 -5.593 -1.632 1.00 0.00 H new ATOM 583 N ALA A 37 10.184 -4.977 -4.103 1.00 0.00 N ATOM 584 CA ALA A 37 10.190 -4.959 -5.553 1.00 0.00 C ATOM 585 C ALA A 37 9.222 -3.906 -6.065 1.00 0.00 C ATOM 586 O ALA A 37 9.560 -3.088 -6.919 1.00 0.00 O ATOM 587 CB ALA A 37 9.806 -6.326 -6.086 1.00 0.00 C ATOM 0 H ALA A 37 9.548 -5.662 -3.695 1.00 0.00 H new ATOM 0 HA ALA A 37 11.193 -4.712 -5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.812 -6.306 -7.176 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.521 -7.069 -5.732 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.808 -6.587 -5.733 1.00 0.00 H new