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 20 CYS SG : rot 171:sc= 0.224 USER MOD Set 1.2: A 23 CYS SG : rot -48:sc= -0.146 USER MOD Set 2.1: A 8 CYS SG : rot 164:sc= -2.11! USER MOD Set 2.2: A 11 CYS SG : rot -58:sc= 1.34 USER MOD Set 2.3: A 28 CYS SG : rot -126:sc= 0.721 USER MOD Set 2.4: A 32 CYS SG : rot 117:sc= 0.295 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 145:sc= 1.06 (180deg=0.686) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.109) USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0369 (180deg=-0.249) USER MOD Single : A 27 TYR OH : rot 81:sc= 0.307 USER MOD Single : A 29 SER OG : rot -9:sc= 0.857 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+ -166:sc= -0.0381 (180deg=-0.238) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.084 1.659 -0.414 1.00 0.00 N ATOM 108 CA VAL A 6 -8.946 1.719 -1.291 1.00 0.00 C ATOM 109 C VAL A 6 -8.455 0.314 -1.611 1.00 0.00 C ATOM 110 O VAL A 6 -8.662 -0.610 -0.827 1.00 0.00 O ATOM 111 CB VAL A 6 -7.829 2.550 -0.628 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.127 1.768 0.471 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.853 3.048 -1.665 1.00 0.00 C ATOM 0 HA VAL A 6 -9.234 2.199 -2.226 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.290 3.417 -0.155 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.346 2.386 0.915 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.850 1.490 1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.681 0.867 0.049 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.072 3.632 -1.179 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.404 2.199 -2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.377 3.674 -2.387 1.00 0.00 H new ATOM 123 N LYS A 7 -7.837 0.148 -2.768 1.00 0.00 N ATOM 124 CA LYS A 7 -7.305 -1.148 -3.167 1.00 0.00 C ATOM 125 C LYS A 7 -5.812 -1.211 -2.874 1.00 0.00 C ATOM 126 O LYS A 7 -5.161 -0.179 -2.708 1.00 0.00 O ATOM 127 CB LYS A 7 -7.547 -1.399 -4.657 1.00 0.00 C ATOM 128 CG LYS A 7 -8.983 -1.179 -5.105 1.00 0.00 C ATOM 129 CD LYS A 7 -9.964 -2.043 -4.333 1.00 0.00 C ATOM 130 CE LYS A 7 -11.351 -1.960 -4.943 1.00 0.00 C ATOM 131 NZ LYS A 7 -12.380 -2.609 -4.090 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.690 0.893 -3.449 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.820 -1.920 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.895 -0.744 -5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.259 -2.424 -4.892 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.246 -0.129 -4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.067 -1.399 -6.169 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.623 -3.078 -4.334 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.999 -1.720 -3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.616 -0.914 -5.097 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.343 -2.434 -5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.311 -2.528 -4.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.143 -3.614 -3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.407 -2.140 -3.162 1.00 0.00 H new ATOM 145 N CYS A 8 -5.279 -2.423 -2.791 1.00 0.00 N ATOM 146 CA CYS A 8 -3.855 -2.620 -2.578 1.00 0.00 C ATOM 147 C CYS A 8 -3.069 -2.061 -3.755 1.00 0.00 C ATOM 148 O CYS A 8 -3.152 -2.584 -4.861 1.00 0.00 O ATOM 149 CB CYS A 8 -3.553 -4.108 -2.409 1.00 0.00 C ATOM 150 SG CYS A 8 -1.830 -4.489 -2.002 1.00 0.00 S ATOM 0 H CYS A 8 -5.816 -3.287 -2.869 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.558 -2.093 -1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.195 -4.508 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.817 -4.625 -3.331 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.750 -5.704 -1.548 1.00 0.00 H new ATOM 155 N GLY A 9 -2.289 -1.021 -3.507 1.00 0.00 N ATOM 156 CA GLY A 9 -1.541 -0.376 -4.569 1.00 0.00 C ATOM 157 C GLY A 9 -0.298 -1.150 -4.958 1.00 0.00 C ATOM 158 O GLY A 9 0.521 -0.669 -5.739 1.00 0.00 O ATOM 0 H GLY A 9 -2.159 -0.608 -2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.182 -0.262 -5.443 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.256 0.627 -4.250 1.00 0.00 H new ATOM 162 N ILE A 10 -0.150 -2.352 -4.415 1.00 0.00 N ATOM 163 CA ILE A 10 1.027 -3.157 -4.683 1.00 0.00 C ATOM 164 C ILE A 10 0.679 -4.369 -5.547 1.00 0.00 C ATOM 165 O ILE A 10 1.438 -4.732 -6.442 1.00 0.00 O ATOM 166 CB ILE A 10 1.707 -3.606 -3.371 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.912 -2.389 -2.460 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.038 -4.288 -3.657 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.824 -2.644 -1.280 1.00 0.00 C ATOM 0 H ILE A 10 -0.829 -2.786 -3.790 1.00 0.00 H new ATOM 0 HA ILE A 10 1.731 -2.535 -5.235 1.00 0.00 H new ATOM 0 HB ILE A 10 1.063 -4.328 -2.868 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.323 -1.571 -3.052 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.941 -2.059 -2.090 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.498 -4.595 -2.718 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.871 -5.164 -4.283 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.699 -3.593 -4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.915 -1.734 -0.687 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.406 -3.439 -0.662 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.809 -2.944 -1.639 1.00 0.00 H new ATOM 181 N CYS A 11 -0.474 -4.985 -5.304 1.00 0.00 N ATOM 182 CA CYS A 11 -0.878 -6.140 -6.108 1.00 0.00 C ATOM 183 C CYS A 11 -2.222 -5.900 -6.795 1.00 0.00 C ATOM 184 O CYS A 11 -2.593 -6.618 -7.723 1.00 0.00 O ATOM 185 CB CYS A 11 -0.932 -7.412 -5.255 1.00 0.00 C ATOM 186 SG CYS A 11 -2.302 -7.481 -4.075 1.00 0.00 S ATOM 0 H CYS A 11 -1.134 -4.714 -4.575 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.124 -6.277 -6.883 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.999 -8.274 -5.918 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.006 -7.504 -4.707 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.238 -6.458 -3.275 1.00 0.00 H new ATOM 191 N ARG A 12 -2.939 -4.874 -6.329 1.00 0.00 N ATOM 192 CA ARG A 12 -4.243 -4.492 -6.881 1.00 0.00 C ATOM 193 C ARG A 12 -5.276 -5.607 -6.727 1.00 0.00 C ATOM 194 O ARG A 12 -6.272 -5.641 -7.447 1.00 0.00 O ATOM 195 CB ARG A 12 -4.112 -4.094 -8.357 1.00 0.00 C ATOM 196 CG ARG A 12 -3.186 -2.910 -8.593 1.00 0.00 C ATOM 197 CD ARG A 12 -3.702 -1.655 -7.912 1.00 0.00 C ATOM 198 NE ARG A 12 -2.795 -0.522 -8.086 1.00 0.00 N ATOM 199 CZ ARG A 12 -3.125 0.744 -7.824 1.00 0.00 C ATOM 200 NH1 ARG A 12 -4.358 1.050 -7.436 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -2.226 1.708 -7.966 1.00 0.00 N ATOM 0 H ARG A 12 -2.632 -4.283 -5.557 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.594 -3.632 -6.311 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.744 -4.950 -8.923 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.101 -3.854 -8.748 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.190 -3.145 -8.218 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.089 -2.730 -9.664 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.681 -1.400 -8.317 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.838 -1.850 -6.848 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.853 -0.711 -8.428 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.059 0.315 -7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.604 2.020 -7.237 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.281 1.482 -8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.480 2.675 -7.765 1.00 0.00 H new ATOM 215 N GLY A 13 -5.053 -6.499 -5.769 1.00 0.00 N ATOM 216 CA GLY A 13 -5.945 -7.622 -5.590 1.00 0.00 C ATOM 217 C GLY A 13 -7.195 -7.246 -4.828 1.00 0.00 C ATOM 218 O GLY A 13 -8.280 -7.156 -5.403 1.00 0.00 O ATOM 0 H GLY A 13 -4.271 -6.462 -5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.223 -8.021 -6.565 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.423 -8.417 -5.057 1.00 0.00 H new ATOM 222 N VAL A 14 -7.044 -7.022 -3.534 1.00 0.00 N ATOM 223 CA VAL A 14 -8.166 -6.645 -2.693 1.00 0.00 C ATOM 224 C VAL A 14 -7.934 -5.265 -2.091 1.00 0.00 C ATOM 225 O VAL A 14 -7.006 -4.556 -2.496 1.00 0.00 O ATOM 226 CB VAL A 14 -8.413 -7.674 -1.563 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.600 -9.068 -2.140 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.274 -7.665 -0.555 1.00 0.00 C ATOM 0 H VAL A 14 -6.153 -7.095 -3.042 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.053 -6.624 -3.326 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.327 -7.387 -1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.772 -9.777 -1.330 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.457 -9.071 -2.813 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.705 -9.357 -2.691 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.474 -8.397 0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.341 -7.918 -1.058 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.189 -6.673 -0.110 1.00 0.00 H new ATOM 238 N ASP A 15 -8.774 -4.887 -1.137 1.00 0.00 N ATOM 239 CA ASP A 15 -8.656 -3.604 -0.464 1.00 0.00 C ATOM 240 C ASP A 15 -7.311 -3.455 0.240 1.00 0.00 C ATOM 241 O ASP A 15 -6.739 -4.422 0.748 1.00 0.00 O ATOM 242 CB ASP A 15 -9.788 -3.427 0.547 1.00 0.00 C ATOM 243 CG ASP A 15 -9.831 -4.529 1.587 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.402 -5.600 1.297 1.00 0.00 O ATOM 245 OD2 ASP A 15 -9.321 -4.322 2.708 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.552 -5.459 -0.810 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.725 -2.830 -1.228 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.673 -2.466 1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.740 -3.398 0.017 1.00 0.00 H new ATOM 250 N GLY A 16 -6.810 -2.232 0.249 1.00 0.00 N ATOM 251 CA GLY A 16 -5.587 -1.930 0.952 1.00 0.00 C ATOM 252 C GLY A 16 -5.871 -1.525 2.378 1.00 0.00 C ATOM 253 O GLY A 16 -5.721 -0.357 2.749 1.00 0.00 O ATOM 0 H GLY A 16 -7.236 -1.435 -0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.932 -2.801 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.058 -1.126 0.440 1.00 0.00 H new ATOM 257 N LYS A 17 -6.310 -2.495 3.166 1.00 0.00 N ATOM 258 CA LYS A 17 -6.675 -2.267 4.561 1.00 0.00 C ATOM 259 C LYS A 17 -5.480 -1.810 5.393 1.00 0.00 C ATOM 260 O LYS A 17 -5.637 -1.114 6.400 1.00 0.00 O ATOM 261 CB LYS A 17 -7.266 -3.538 5.151 1.00 0.00 C ATOM 262 CG LYS A 17 -6.547 -4.793 4.698 1.00 0.00 C ATOM 263 CD LYS A 17 -6.917 -5.984 5.556 1.00 0.00 C ATOM 264 CE LYS A 17 -8.383 -6.360 5.401 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.749 -6.623 3.982 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.424 -3.461 2.860 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.417 -1.469 4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.229 -3.478 6.239 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.317 -3.607 4.871 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.796 -5.001 3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.470 -4.632 4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.293 -6.835 5.284 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.709 -5.757 6.602 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.594 -7.246 5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.006 -5.556 5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.457 -7.383 3.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.144 -5.759 3.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.901 -6.911 3.453 1.00 0.00 H new ATOM 279 N TYR A 18 -4.292 -2.206 4.972 1.00 0.00 N ATOM 280 CA TYR A 18 -3.068 -1.813 5.645 1.00 0.00 C ATOM 281 C TYR A 18 -2.414 -0.655 4.894 1.00 0.00 C ATOM 282 O TYR A 18 -2.518 -0.559 3.669 1.00 0.00 O ATOM 283 CB TYR A 18 -2.116 -3.006 5.743 1.00 0.00 C ATOM 284 CG TYR A 18 -2.414 -3.949 6.883 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.586 -4.681 6.907 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.516 -4.116 7.931 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.864 -5.552 7.937 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.787 -4.986 8.969 1.00 0.00 C ATOM 289 CZ TYR A 18 -2.963 -5.702 8.966 1.00 0.00 C ATOM 290 OH TYR A 18 -3.242 -6.570 9.994 1.00 0.00 O ATOM 0 H TYR A 18 -4.149 -2.805 4.159 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.303 -1.481 6.656 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.154 -3.563 4.807 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.097 -2.634 5.852 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.298 -4.568 6.103 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.592 -3.557 7.934 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.786 -6.115 7.937 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.081 -5.104 9.778 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.505 -6.561 10.639 1.00 0.00 H new ATOM 300 N LYS A 19 -1.738 0.218 5.622 1.00 0.00 N ATOM 301 CA LYS A 19 -1.168 1.421 5.029 1.00 0.00 C ATOM 302 C LYS A 19 0.242 1.658 5.564 1.00 0.00 C ATOM 303 O LYS A 19 0.535 1.361 6.722 1.00 0.00 O ATOM 304 CB LYS A 19 -2.082 2.620 5.334 1.00 0.00 C ATOM 305 CG LYS A 19 -1.803 3.881 4.529 1.00 0.00 C ATOM 306 CD LYS A 19 -0.631 4.672 5.072 1.00 0.00 C ATOM 307 CE LYS A 19 -0.633 6.094 4.550 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.685 6.923 5.193 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.569 0.119 6.623 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.098 1.297 3.948 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.115 2.320 5.159 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.995 2.860 6.394 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.604 3.609 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.692 4.511 4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.671 4.683 6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.301 4.182 4.792 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.343 6.546 4.727 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.789 6.084 3.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.516 7.926 4.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.618 6.644 4.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.659 6.780 6.223 1.00 0.00 H new ATOM 322 N CYS A 20 1.111 2.188 4.712 1.00 0.00 N ATOM 323 CA CYS A 20 2.479 2.492 5.109 1.00 0.00 C ATOM 324 C CYS A 20 2.608 3.963 5.459 1.00 0.00 C ATOM 325 O CYS A 20 2.575 4.818 4.574 1.00 0.00 O ATOM 326 CB CYS A 20 3.466 2.155 3.995 1.00 0.00 C ATOM 327 SG CYS A 20 5.196 2.419 4.452 1.00 0.00 S ATOM 0 H CYS A 20 0.892 2.416 3.742 1.00 0.00 H new ATOM 0 HA CYS A 20 2.713 1.882 5.981 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.331 1.113 3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.234 2.762 3.120 1.00 0.00 H new ATOM 0 HG CYS A 20 5.968 1.931 3.527 1.00 0.00 H new ATOM 332 N PRO A 21 2.762 4.279 6.748 1.00 0.00 N ATOM 333 CA PRO A 21 2.879 5.662 7.218 1.00 0.00 C ATOM 334 C PRO A 21 4.178 6.334 6.776 1.00 0.00 C ATOM 335 O PRO A 21 4.421 7.496 7.096 1.00 0.00 O ATOM 336 CB PRO A 21 2.843 5.525 8.742 1.00 0.00 C ATOM 337 CG PRO A 21 3.320 4.138 9.008 1.00 0.00 C ATOM 338 CD PRO A 21 2.823 3.310 7.858 1.00 0.00 C ATOM 0 HA PRO A 21 2.088 6.291 6.809 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.485 6.264 9.221 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.836 5.679 9.130 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.407 4.104 9.074 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.931 3.765 9.956 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.498 2.484 7.635 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.846 2.875 8.067 1.00 0.00 H new ATOM 346 N LYS A 22 5.011 5.603 6.044 1.00 0.00 N ATOM 347 CA LYS A 22 6.283 6.136 5.578 1.00 0.00 C ATOM 348 C LYS A 22 6.174 6.673 4.153 1.00 0.00 C ATOM 349 O LYS A 22 6.405 7.857 3.910 1.00 0.00 O ATOM 350 CB LYS A 22 7.362 5.058 5.638 1.00 0.00 C ATOM 351 CG LYS A 22 7.529 4.437 7.012 1.00 0.00 C ATOM 352 CD LYS A 22 7.932 5.472 8.051 1.00 0.00 C ATOM 353 CE LYS A 22 8.279 4.826 9.381 1.00 0.00 C ATOM 354 NZ LYS A 22 9.506 3.988 9.293 1.00 0.00 N1+ ATOM 0 H LYS A 22 4.827 4.640 5.761 1.00 0.00 H new ATOM 0 HA LYS A 22 6.556 6.961 6.235 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.119 4.273 4.922 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.313 5.491 5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.595 3.963 7.313 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.284 3.652 6.968 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.789 6.039 7.687 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.117 6.182 8.193 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.423 5.601 10.133 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.443 4.210 9.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.860 3.790 10.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.281 3.092 8.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.235 4.496 8.752 1.00 0.00 H new ATOM 368 N CYS A 23 5.817 5.804 3.213 1.00 0.00 N ATOM 369 CA CYS A 23 5.749 6.210 1.811 1.00 0.00 C ATOM 370 C CYS A 23 4.330 6.606 1.435 1.00 0.00 C ATOM 371 O CYS A 23 4.115 7.419 0.536 1.00 0.00 O ATOM 372 CB CYS A 23 6.268 5.108 0.873 1.00 0.00 C ATOM 373 SG CYS A 23 5.407 3.521 0.998 1.00 0.00 S ATOM 0 H CYS A 23 5.574 4.829 3.390 1.00 0.00 H new ATOM 0 HA CYS A 23 6.398 7.077 1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.194 5.463 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.326 4.946 1.079 1.00 0.00 H new ATOM 0 HG CYS A 23 5.294 3.186 2.249 1.00 0.00 H new ATOM 378 N GLY A 24 3.364 6.032 2.137 1.00 0.00 N ATOM 379 CA GLY A 24 1.978 6.355 1.890 1.00 0.00 C ATOM 380 C GLY A 24 1.326 5.341 0.985 1.00 0.00 C ATOM 381 O GLY A 24 0.307 5.617 0.356 1.00 0.00 O ATOM 0 H GLY A 24 3.519 5.346 2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.439 6.399 2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.909 7.345 1.438 1.00 0.00 H new ATOM 385 N VAL A 25 1.917 4.160 0.917 1.00 0.00 N ATOM 386 CA VAL A 25 1.408 3.120 0.048 1.00 0.00 C ATOM 387 C VAL A 25 0.321 2.324 0.761 1.00 0.00 C ATOM 388 O VAL A 25 0.245 2.312 1.994 1.00 0.00 O ATOM 389 CB VAL A 25 2.533 2.167 -0.424 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.880 1.141 0.640 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.156 1.483 -1.725 1.00 0.00 C ATOM 0 H VAL A 25 2.746 3.901 1.452 1.00 0.00 H new ATOM 0 HA VAL A 25 0.986 3.604 -0.833 1.00 0.00 H new ATOM 0 HB VAL A 25 3.421 2.774 -0.600 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.673 0.490 0.273 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.218 1.652 1.542 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.998 0.544 0.871 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.963 0.819 -2.034 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.245 0.903 -1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.989 2.235 -2.496 1.00 0.00 H new ATOM 401 N ARG A 26 -0.514 1.678 -0.024 1.00 0.00 N ATOM 402 CA ARG A 26 -1.593 0.857 0.491 1.00 0.00 C ATOM 403 C ARG A 26 -1.368 -0.591 0.107 1.00 0.00 C ATOM 404 O ARG A 26 -1.147 -0.902 -1.062 1.00 0.00 O ATOM 405 CB ARG A 26 -2.936 1.327 -0.075 1.00 0.00 C ATOM 406 CG ARG A 26 -3.452 2.611 0.544 1.00 0.00 C ATOM 407 CD ARG A 26 -3.867 2.391 1.986 1.00 0.00 C ATOM 408 NE ARG A 26 -4.497 3.576 2.561 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.408 3.538 3.529 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.834 2.370 3.999 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -5.907 4.667 4.014 1.00 0.00 N ATOM 0 H ARG A 26 -0.465 1.706 -1.042 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.610 0.949 1.577 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.835 1.470 -1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.676 0.541 0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.679 3.378 0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.302 2.980 -0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.559 1.550 2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.992 2.122 2.578 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.222 4.489 2.198 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.462 1.500 3.617 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.533 2.343 4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.592 5.564 3.645 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.606 4.638 4.756 1.00 0.00 H new ATOM 425 N TYR A 27 -1.420 -1.472 1.083 1.00 0.00 N ATOM 426 CA TYR A 27 -1.281 -2.890 0.818 1.00 0.00 C ATOM 427 C TYR A 27 -2.384 -3.675 1.490 1.00 0.00 C ATOM 428 O TYR A 27 -2.891 -3.310 2.548 1.00 0.00 O ATOM 429 CB TYR A 27 0.087 -3.433 1.250 1.00 0.00 C ATOM 430 CG TYR A 27 0.789 -2.613 2.301 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.209 -2.396 3.534 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.034 -2.055 2.054 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.849 -1.649 4.499 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.679 -1.308 3.015 1.00 0.00 C ATOM 435 CZ TYR A 27 2.077 -1.109 4.233 1.00 0.00 C ATOM 436 OH TYR A 27 2.710 -0.379 5.200 1.00 0.00 O ATOM 0 H TYR A 27 -1.557 -1.233 2.065 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.360 -3.015 -0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.043 -4.447 1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.730 -3.500 0.372 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.762 -2.818 3.746 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.505 -2.208 1.094 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.383 -1.491 5.460 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.651 -0.882 2.812 1.00 0.00 H new ATOM 0 HH TYR A 27 3.147 -0.985 5.834 1.00 0.00 H new ATOM 446 N CYS A 28 -2.754 -4.751 0.830 1.00 0.00 N ATOM 447 CA CYS A 28 -3.816 -5.617 1.281 1.00 0.00 C ATOM 448 C CYS A 28 -3.437 -6.334 2.569 1.00 0.00 C ATOM 449 O CYS A 28 -4.292 -6.610 3.404 1.00 0.00 O ATOM 450 CB CYS A 28 -4.138 -6.633 0.186 1.00 0.00 C ATOM 451 SG CYS A 28 -2.741 -7.695 -0.284 1.00 0.00 S ATOM 0 H CYS A 28 -2.320 -5.050 -0.043 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.696 -5.008 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.961 -7.263 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.486 -6.099 -0.698 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.556 -7.626 -1.569 1.00 0.00 H new ATOM 456 N SER A 29 -2.146 -6.617 2.730 1.00 0.00 N ATOM 457 CA SER A 29 -1.658 -7.388 3.867 1.00 0.00 C ATOM 458 C SER A 29 -0.138 -7.307 3.959 1.00 0.00 C ATOM 459 O SER A 29 0.498 -6.615 3.157 1.00 0.00 O ATOM 460 CB SER A 29 -2.081 -8.865 3.756 1.00 0.00 C ATOM 461 OG SER A 29 -3.491 -9.022 3.790 1.00 0.00 O ATOM 0 H SER A 29 -1.416 -6.321 2.082 1.00 0.00 H new ATOM 0 HA SER A 29 -2.099 -6.959 4.767 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.693 -9.284 2.828 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.634 -9.432 4.573 1.00 0.00 H new ATOM 0 HG SER A 29 -3.910 -8.167 4.021 1.00 0.00 H new ATOM 467 N LEU A 30 0.439 -8.033 4.912 1.00 0.00 N ATOM 468 CA LEU A 30 1.887 -8.054 5.103 1.00 0.00 C ATOM 469 C LEU A 30 2.625 -8.584 3.879 1.00 0.00 C ATOM 470 O LEU A 30 3.781 -8.232 3.649 1.00 0.00 O ATOM 471 CB LEU A 30 2.259 -8.894 6.324 1.00 0.00 C ATOM 472 CG LEU A 30 1.997 -8.230 7.675 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.331 -9.183 8.805 1.00 0.00 C ATOM 474 CD2 LEU A 30 2.808 -6.953 7.813 1.00 0.00 C ATOM 0 H LEU A 30 -0.078 -8.618 5.568 1.00 0.00 H new ATOM 0 HA LEU A 30 2.196 -7.021 5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.703 -9.831 6.284 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.317 -9.148 6.261 1.00 0.00 H new ATOM 0 HG LEU A 30 0.939 -7.975 7.730 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.139 -8.695 9.761 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.712 -10.076 8.723 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.383 -9.464 8.745 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.606 -6.497 8.782 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.870 -7.186 7.736 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.531 -6.258 7.020 1.00 0.00 H new ATOM 486 N LYS A 31 1.952 -9.414 3.093 1.00 0.00 N ATOM 487 CA LYS A 31 2.552 -9.993 1.895 1.00 0.00 C ATOM 488 C LYS A 31 3.063 -8.905 0.955 1.00 0.00 C ATOM 489 O LYS A 31 4.116 -9.048 0.331 1.00 0.00 O ATOM 490 CB LYS A 31 1.537 -10.875 1.169 1.00 0.00 C ATOM 491 CG LYS A 31 1.081 -12.077 1.978 1.00 0.00 C ATOM 492 CD LYS A 31 2.239 -13.013 2.297 1.00 0.00 C ATOM 493 CE LYS A 31 2.896 -13.545 1.034 1.00 0.00 C ATOM 494 NZ LYS A 31 4.026 -14.461 1.334 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.989 -9.703 3.263 1.00 0.00 H new ATOM 0 HA LYS A 31 3.400 -10.603 2.205 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.667 -10.273 0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.975 -11.223 0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.621 -11.738 2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.316 -12.620 1.423 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.979 -12.484 2.897 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.878 -13.847 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.153 -14.071 0.434 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.257 -12.709 0.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.444 -14.800 0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.748 -13.953 1.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.679 -15.272 1.884 1.00 0.00 H new ATOM 508 N CYS A 32 2.314 -7.819 0.863 1.00 0.00 N ATOM 509 CA CYS A 32 2.713 -6.689 0.043 1.00 0.00 C ATOM 510 C CYS A 32 3.438 -5.644 0.886 1.00 0.00 C ATOM 511 O CYS A 32 4.228 -4.854 0.375 1.00 0.00 O ATOM 512 CB CYS A 32 1.489 -6.091 -0.651 1.00 0.00 C ATOM 513 SG CYS A 32 0.707 -7.228 -1.818 1.00 0.00 S ATOM 0 H CYS A 32 1.425 -7.696 1.347 1.00 0.00 H new ATOM 0 HA CYS A 32 3.407 -7.033 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.760 -5.796 0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.785 -5.185 -1.179 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.503 -7.492 -1.422 1.00 0.00 H new ATOM 518 N TYR A 33 3.167 -5.655 2.185 1.00 0.00 N ATOM 519 CA TYR A 33 3.836 -4.760 3.121 1.00 0.00 C ATOM 520 C TYR A 33 5.338 -5.031 3.112 1.00 0.00 C ATOM 521 O TYR A 33 6.144 -4.148 2.815 1.00 0.00 O ATOM 522 CB TYR A 33 3.276 -4.973 4.533 1.00 0.00 C ATOM 523 CG TYR A 33 3.613 -3.883 5.535 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.656 -2.994 5.315 1.00 0.00 C ATOM 525 CD2 TYR A 33 2.877 -3.750 6.706 1.00 0.00 C ATOM 526 CE1 TYR A 33 4.955 -2.003 6.234 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.169 -2.765 7.627 1.00 0.00 C ATOM 528 CZ TYR A 33 4.209 -1.895 7.388 1.00 0.00 C ATOM 529 OH TYR A 33 4.498 -0.910 8.303 1.00 0.00 O ATOM 0 H TYR A 33 2.484 -6.278 2.616 1.00 0.00 H new ATOM 0 HA TYR A 33 3.658 -3.728 2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.192 -5.060 4.467 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.650 -5.923 4.915 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.244 -3.077 4.413 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.061 -4.431 6.899 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.769 -1.318 6.048 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.585 -2.677 8.531 1.00 0.00 H new ATOM 0 HH TYR A 33 3.877 -0.973 9.058 1.00 0.00 H new ATOM 539 N LYS A 34 5.702 -6.269 3.409 1.00 0.00 N ATOM 540 CA LYS A 34 7.100 -6.652 3.524 1.00 0.00 C ATOM 541 C LYS A 34 7.691 -7.012 2.163 1.00 0.00 C ATOM 542 O LYS A 34 8.410 -8.003 2.024 1.00 0.00 O ATOM 543 CB LYS A 34 7.245 -7.829 4.489 1.00 0.00 C ATOM 544 CG LYS A 34 6.753 -7.527 5.895 1.00 0.00 C ATOM 545 CD LYS A 34 6.995 -8.705 6.825 1.00 0.00 C ATOM 546 CE LYS A 34 6.540 -8.408 8.246 1.00 0.00 C ATOM 547 NZ LYS A 34 7.266 -7.252 8.832 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.043 -7.030 3.576 1.00 0.00 H new ATOM 0 HA LYS A 34 7.652 -5.797 3.915 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.692 -8.682 4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.294 -8.123 4.535 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.264 -6.645 6.281 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.689 -7.293 5.869 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.464 -9.580 6.449 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.056 -8.953 6.828 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.469 -8.203 8.249 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.697 -9.289 8.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.108 -7.227 9.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.284 -7.348 8.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.916 -6.370 8.406 1.00 0.00 H new ATOM 561 N ASP A 35 7.383 -6.208 1.161 1.00 0.00 N ATOM 562 CA ASP A 35 7.937 -6.383 -0.163 1.00 0.00 C ATOM 563 C ASP A 35 8.885 -5.235 -0.471 1.00 0.00 C ATOM 564 O ASP A 35 8.702 -4.127 0.034 1.00 0.00 O ATOM 565 CB ASP A 35 6.810 -6.441 -1.193 1.00 0.00 C ATOM 566 CG ASP A 35 7.324 -6.485 -2.612 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.709 -7.575 -3.082 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.356 -5.425 -3.258 1.00 0.00 O ATOM 0 H ASP A 35 6.743 -5.418 1.245 1.00 0.00 H new ATOM 0 HA ASP A 35 8.493 -7.320 -0.207 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.196 -7.322 -1.005 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.165 -5.571 -1.071 1.00 0.00 H new ATOM 573 N ALA A 36 9.903 -5.507 -1.270 1.00 0.00 N ATOM 574 CA ALA A 36 10.874 -4.486 -1.641 1.00 0.00 C ATOM 575 C ALA A 36 11.042 -4.416 -3.153 1.00 0.00 C ATOM 576 O ALA A 36 11.861 -3.649 -3.667 1.00 0.00 O ATOM 577 CB ALA A 36 12.211 -4.756 -0.965 1.00 0.00 C ATOM 0 H ALA A 36 10.080 -6.426 -1.675 1.00 0.00 H new ATOM 0 HA ALA A 36 10.500 -3.521 -1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.926 -3.985 -1.252 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.080 -4.745 0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.585 -5.731 -1.276 1.00 0.00 H new ATOM 583 N ALA A 37 10.259 -5.215 -3.865 1.00 0.00 N ATOM 584 CA ALA A 37 10.307 -5.239 -5.317 1.00 0.00 C ATOM 585 C ALA A 37 9.357 -4.197 -5.889 1.00 0.00 C ATOM 586 O ALA A 37 9.704 -3.445 -6.800 1.00 0.00 O ATOM 587 CB ALA A 37 9.949 -6.624 -5.828 1.00 0.00 C ATOM 0 H ALA A 37 9.580 -5.857 -3.456 1.00 0.00 H new ATOM 0 HA ALA A 37 11.320 -5.000 -5.642 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.988 -6.631 -6.917 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.659 -7.352 -5.435 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.943 -6.884 -5.499 1.00 0.00 H new