USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 161 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 Single : A 8 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.0293 (180deg=-0.233) USER MOD Single : A 13 LYS NZ :NH3+ -140:sc= 1.25 (180deg=-1.39) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= -0.215 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 0.886 (180deg=-0.141) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 -5.055 1.968 -6.702 1.00 0.00 N ATOM 72 CA GLU A 7 -5.176 0.644 -7.301 1.00 0.00 C ATOM 73 C GLU A 7 -4.910 -0.442 -6.269 1.00 0.00 C ATOM 74 O GLU A 7 -4.727 -0.161 -5.081 1.00 0.00 O ATOM 75 CB GLU A 7 -4.201 0.480 -8.475 1.00 0.00 C ATOM 76 CG GLU A 7 -2.745 0.713 -8.101 1.00 0.00 C ATOM 77 CD GLU A 7 -1.779 0.051 -9.065 1.00 0.00 C ATOM 78 OE1 GLU A 7 -2.233 -0.715 -9.935 1.00 0.00 O ATOM 79 OE2 GLU A 7 -0.555 0.263 -8.917 1.00 0.00 O ATOM 0 HA GLU A 7 -6.196 0.544 -7.671 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.305 -0.525 -8.884 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.479 1.176 -9.266 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.548 1.785 -8.075 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.567 0.331 -7.096 1.00 0.00 H new ATOM 86 N THR A 8 -4.880 -1.676 -6.737 1.00 0.00 N ATOM 87 CA THR A 8 -4.621 -2.822 -5.884 1.00 0.00 C ATOM 88 C THR A 8 -3.119 -3.025 -5.707 1.00 0.00 C ATOM 89 O THR A 8 -2.309 -2.416 -6.413 1.00 0.00 O ATOM 90 CB THR A 8 -5.256 -4.100 -6.465 1.00 0.00 C ATOM 91 OG1 THR A 8 -4.924 -4.221 -7.854 1.00 0.00 O ATOM 92 CG2 THR A 8 -6.768 -4.079 -6.299 1.00 0.00 C ATOM 0 H THR A 8 -5.034 -1.912 -7.717 1.00 0.00 H new ATOM 0 HA THR A 8 -5.072 -2.624 -4.912 1.00 0.00 H new ATOM 0 HB THR A 8 -4.861 -4.957 -5.920 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.329 -5.036 -8.217 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.193 -4.992 -6.717 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.017 -4.015 -5.240 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.179 -3.215 -6.821 1.00 0.00 H new ATOM 100 N CYS A 9 -2.734 -3.870 -4.767 1.00 0.00 N ATOM 101 CA CYS A 9 -1.331 -4.118 -4.536 1.00 0.00 C ATOM 102 C CYS A 9 -1.088 -5.510 -3.969 1.00 0.00 C ATOM 103 O CYS A 9 -1.196 -5.737 -2.769 1.00 0.00 O ATOM 104 CB CYS A 9 -0.733 -3.045 -3.613 1.00 0.00 C ATOM 105 SG CYS A 9 -1.534 -2.891 -1.981 1.00 0.00 S ATOM 0 H CYS A 9 -3.369 -4.389 -4.160 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.828 -4.066 -5.502 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.324 -3.266 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.788 -2.081 -4.119 1.00 0.00 H new ATOM 110 N PHE A 10 -0.713 -6.433 -4.843 1.00 0.00 N ATOM 111 CA PHE A 10 -0.392 -7.798 -4.438 1.00 0.00 C ATOM 112 C PHE A 10 1.059 -7.827 -3.952 1.00 0.00 C ATOM 113 O PHE A 10 1.812 -8.771 -4.189 1.00 0.00 O ATOM 114 CB PHE A 10 -0.598 -8.765 -5.606 1.00 0.00 C ATOM 115 CG PHE A 10 -2.044 -9.061 -5.905 1.00 0.00 C ATOM 116 CD1 PHE A 10 -2.945 -8.037 -6.162 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.500 -10.369 -5.932 1.00 0.00 C ATOM 118 CE1 PHE A 10 -4.270 -8.313 -6.437 1.00 0.00 C ATOM 119 CE2 PHE A 10 -3.825 -10.651 -6.208 1.00 0.00 C ATOM 120 CZ PHE A 10 -4.711 -9.621 -6.460 1.00 0.00 C ATOM 0 H PHE A 10 -0.623 -6.261 -5.844 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.054 -8.115 -3.632 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.131 -8.347 -6.498 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.084 -9.700 -5.386 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.606 -7.012 -6.147 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.812 -11.178 -5.735 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.961 -7.506 -6.634 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.167 -11.675 -6.227 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.747 -9.839 -6.675 1.00 0.00 H new ATOM 130 N LYS A 11 1.410 -6.741 -3.287 1.00 0.00 N ATOM 131 CA LYS A 11 2.723 -6.483 -2.732 1.00 0.00 C ATOM 132 C LYS A 11 2.620 -5.111 -2.086 1.00 0.00 C ATOM 133 O LYS A 11 1.746 -4.344 -2.468 1.00 0.00 O ATOM 134 CB LYS A 11 3.792 -6.482 -3.835 1.00 0.00 C ATOM 135 CG LYS A 11 5.222 -6.461 -3.318 1.00 0.00 C ATOM 136 CD LYS A 11 6.220 -6.387 -4.462 1.00 0.00 C ATOM 137 CE LYS A 11 7.654 -6.480 -3.966 1.00 0.00 C ATOM 138 NZ LYS A 11 7.947 -7.805 -3.351 1.00 0.00 N ATOM 0 H LYS A 11 0.754 -5.980 -3.112 1.00 0.00 H new ATOM 0 HA LYS A 11 3.017 -7.251 -2.016 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.656 -7.366 -4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.636 -5.614 -4.475 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.360 -5.606 -2.656 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.410 -7.356 -2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.026 -7.196 -5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.083 -5.452 -5.004 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.337 -6.307 -4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.836 -5.693 -3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.975 -7.918 -3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.493 -7.862 -2.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.578 -8.561 -3.963 1.00 0.00 H new ATOM 152 N PHE A 12 3.472 -4.789 -1.131 1.00 0.00 N ATOM 153 CA PHE A 12 3.388 -3.491 -0.462 1.00 0.00 C ATOM 154 C PHE A 12 4.079 -2.420 -1.285 1.00 0.00 C ATOM 155 O PHE A 12 5.062 -1.815 -0.867 1.00 0.00 O ATOM 156 CB PHE A 12 3.992 -3.562 0.945 1.00 0.00 C ATOM 157 CG PHE A 12 3.122 -4.277 1.945 1.00 0.00 C ATOM 158 CD1 PHE A 12 2.672 -5.568 1.710 1.00 0.00 C ATOM 159 CD2 PHE A 12 2.748 -3.649 3.123 1.00 0.00 C ATOM 160 CE1 PHE A 12 1.870 -6.218 2.627 1.00 0.00 C ATOM 161 CE2 PHE A 12 1.947 -4.295 4.046 1.00 0.00 C ATOM 162 CZ PHE A 12 1.507 -5.580 3.798 1.00 0.00 C ATOM 0 H PHE A 12 4.223 -5.395 -0.800 1.00 0.00 H new ATOM 0 HA PHE A 12 2.335 -3.226 -0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.957 -4.066 0.891 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.181 -2.549 1.301 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.953 -6.072 0.797 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.087 -2.643 3.322 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.527 -7.223 2.430 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.665 -3.795 4.961 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.880 -6.086 4.518 1.00 0.00 H new ATOM 172 N LYS A 13 3.538 -2.212 -2.475 1.00 0.00 N ATOM 173 CA LYS A 13 4.068 -1.233 -3.410 1.00 0.00 C ATOM 174 C LYS A 13 3.302 0.087 -3.365 1.00 0.00 C ATOM 175 O LYS A 13 3.120 0.738 -4.389 1.00 0.00 O ATOM 176 CB LYS A 13 4.022 -1.792 -4.838 1.00 0.00 C ATOM 177 CG LYS A 13 2.606 -2.096 -5.320 1.00 0.00 C ATOM 178 CD LYS A 13 2.541 -2.245 -6.832 1.00 0.00 C ATOM 179 CE LYS A 13 1.106 -2.402 -7.321 1.00 0.00 C ATOM 180 NZ LYS A 13 0.265 -1.214 -7.006 1.00 0.00 N ATOM 0 H LYS A 13 2.721 -2.716 -2.819 1.00 0.00 H new ATOM 0 HA LYS A 13 5.098 -1.034 -3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.484 -1.075 -5.517 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.618 -2.704 -4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.251 -3.013 -4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.936 -1.296 -5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.993 -1.372 -7.304 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.127 -3.112 -7.138 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.108 -2.567 -8.399 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.664 -3.288 -6.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.681 -1.527 -6.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.708 -0.669 -6.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.180 -0.615 -7.852 1.00 0.00 H new ATOM 194 N CYS A 14 2.867 0.490 -2.187 1.00 0.00 N ATOM 195 CA CYS A 14 2.135 1.742 -2.048 1.00 0.00 C ATOM 196 C CYS A 14 2.460 2.407 -0.725 1.00 0.00 C ATOM 197 O CYS A 14 1.582 2.658 0.095 1.00 0.00 O ATOM 198 CB CYS A 14 0.625 1.522 -2.180 1.00 0.00 C ATOM 199 SG CYS A 14 0.069 1.136 -3.875 1.00 0.00 S ATOM 0 H CYS A 14 3.004 -0.024 -1.317 1.00 0.00 H new ATOM 0 HA CYS A 14 2.450 2.402 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.329 0.708 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.107 2.417 -1.835 1.00 0.00 H new ATOM 204 N TYR A 15 3.735 2.695 -0.532 1.00 0.00 N ATOM 205 CA TYR A 15 4.201 3.349 0.680 1.00 0.00 C ATOM 206 C TYR A 15 4.361 4.847 0.431 1.00 0.00 C ATOM 207 O TYR A 15 5.238 5.503 0.991 1.00 0.00 O ATOM 208 CB TYR A 15 5.512 2.712 1.156 1.00 0.00 C ATOM 209 CG TYR A 15 6.457 2.332 0.034 1.00 0.00 C ATOM 210 CD1 TYR A 15 7.189 3.296 -0.649 1.00 0.00 C ATOM 211 CD2 TYR A 15 6.609 1.002 -0.345 1.00 0.00 C ATOM 212 CE1 TYR A 15 8.046 2.946 -1.676 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.464 0.646 -1.370 1.00 0.00 C ATOM 214 CZ TYR A 15 8.181 1.621 -2.031 1.00 0.00 C ATOM 215 OH TYR A 15 9.033 1.269 -3.052 1.00 0.00 O ATOM 0 H TYR A 15 4.472 2.484 -1.205 1.00 0.00 H new ATOM 0 HA TYR A 15 3.464 3.215 1.472 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.020 3.407 1.825 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.280 1.821 1.739 1.00 0.00 H new ATOM 0 HD1 TYR A 15 7.087 4.335 -0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.049 0.235 0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.607 3.707 -2.198 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.570 -0.391 -1.652 1.00 0.00 H new ATOM 0 HH TYR A 15 9.012 0.297 -3.175 1.00 0.00 H new ATOM 225 N THR A 16 3.485 5.369 -0.415 1.00 0.00 N ATOM 226 CA THR A 16 3.473 6.778 -0.766 1.00 0.00 C ATOM 227 C THR A 16 2.920 7.595 0.401 1.00 0.00 C ATOM 228 O THR A 16 1.983 7.159 1.059 1.00 0.00 O ATOM 229 CB THR A 16 2.593 6.996 -2.014 1.00 0.00 C ATOM 230 OG1 THR A 16 2.871 5.974 -2.979 1.00 0.00 O ATOM 231 CG2 THR A 16 2.835 8.360 -2.641 1.00 0.00 C ATOM 0 H THR A 16 2.759 4.822 -0.879 1.00 0.00 H new ATOM 0 HA THR A 16 4.491 7.102 -0.982 1.00 0.00 H new ATOM 0 HB THR A 16 1.550 6.948 -1.701 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.311 6.111 -3.771 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.197 8.476 -3.517 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.602 9.140 -1.916 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.880 8.443 -2.940 1.00 0.00 H new ATOM 239 N PRO A 17 3.499 8.775 0.688 1.00 0.00 N ATOM 240 CA PRO A 17 3.044 9.623 1.793 1.00 0.00 C ATOM 241 C PRO A 17 1.525 9.807 1.808 1.00 0.00 C ATOM 242 O PRO A 17 0.928 10.217 0.809 1.00 0.00 O ATOM 243 CB PRO A 17 3.742 10.954 1.521 1.00 0.00 C ATOM 244 CG PRO A 17 4.989 10.581 0.798 1.00 0.00 C ATOM 245 CD PRO A 17 4.648 9.366 -0.024 1.00 0.00 C ATOM 0 HA PRO A 17 3.281 9.188 2.764 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.117 11.614 0.920 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.964 11.482 2.448 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.330 11.398 0.162 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.795 10.364 1.498 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.389 9.635 -1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.486 8.671 -0.079 1.00 0.00 H new ATOM 253 N ARG A 18 0.926 9.493 2.957 1.00 0.00 N ATOM 254 CA ARG A 18 -0.515 9.597 3.177 1.00 0.00 C ATOM 255 C ARG A 18 -1.280 8.508 2.401 1.00 0.00 C ATOM 256 O ARG A 18 -2.452 8.675 2.055 1.00 0.00 O ATOM 257 CB ARG A 18 -0.998 11.008 2.813 1.00 0.00 C ATOM 258 CG ARG A 18 -2.414 11.340 3.273 1.00 0.00 C ATOM 259 CD ARG A 18 -2.772 12.789 2.973 1.00 0.00 C ATOM 260 NE ARG A 18 -2.653 13.115 1.547 1.00 0.00 N ATOM 261 CZ ARG A 18 -3.430 12.604 0.585 1.00 0.00 C ATOM 262 NH1 ARG A 18 -4.390 11.734 0.884 1.00 0.00 N ATOM 263 NH2 ARG A 18 -3.242 12.970 -0.679 1.00 0.00 N ATOM 0 H ARG A 18 1.437 9.154 3.772 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.722 9.430 4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.311 11.735 3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.946 11.126 1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.124 10.678 2.776 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.502 11.156 4.344 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.793 12.983 3.303 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.121 13.447 3.548 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.928 13.777 1.270 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.539 11.451 1.853 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.978 11.349 0.145 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.508 13.638 -0.913 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.832 12.583 -1.415 1.00 0.00 H new ATOM 277 N CYS A 19 -0.611 7.380 2.171 1.00 0.00 N ATOM 278 CA CYS A 19 -1.206 6.236 1.489 1.00 0.00 C ATOM 279 C CYS A 19 -0.517 4.960 1.955 1.00 0.00 C ATOM 280 O CYS A 19 0.671 4.975 2.286 1.00 0.00 O ATOM 281 CB CYS A 19 -1.104 6.352 -0.036 1.00 0.00 C ATOM 282 SG CYS A 19 -1.920 4.975 -0.922 1.00 0.00 S ATOM 0 H CYS A 19 0.359 7.235 2.453 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.266 6.211 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.551 7.294 -0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.053 6.386 -0.321 1.00 0.00 H new ATOM 0 HG CYS A 19 -1.792 5.147 -2.204 1.00 0.00 H new ATOM 287 N SER A 20 -1.251 3.864 1.997 1.00 0.00 N ATOM 288 CA SER A 20 -0.687 2.604 2.434 1.00 0.00 C ATOM 289 C SER A 20 -1.252 1.432 1.668 1.00 0.00 C ATOM 290 O SER A 20 -2.448 1.359 1.385 1.00 0.00 O ATOM 291 CB SER A 20 -0.913 2.407 3.928 1.00 0.00 C ATOM 292 OG SER A 20 -2.034 3.151 4.380 1.00 0.00 O ATOM 0 H SER A 20 -2.236 3.822 1.734 1.00 0.00 H new ATOM 0 HA SER A 20 0.383 2.646 2.233 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.067 1.349 4.139 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.023 2.715 4.477 1.00 0.00 H new ATOM 0 HG SER A 20 -2.157 3.005 5.341 1.00 0.00 H new ATOM 298 N CYS A 21 -0.378 0.498 1.352 1.00 0.00 N ATOM 299 CA CYS A 21 -0.792 -0.690 0.649 1.00 0.00 C ATOM 300 C CYS A 21 -1.364 -1.685 1.641 1.00 0.00 C ATOM 301 O CYS A 21 -0.643 -2.479 2.248 1.00 0.00 O ATOM 302 CB CYS A 21 0.351 -1.317 -0.160 1.00 0.00 C ATOM 303 SG CYS A 21 0.013 -3.034 -0.672 1.00 0.00 S ATOM 0 H CYS A 21 0.617 0.542 1.571 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.560 -0.408 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.535 -0.710 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.263 -1.296 0.436 1.00 0.00 H new ATOM 308 N SER A 22 -2.671 -1.636 1.788 1.00 0.00 N ATOM 309 CA SER A 22 -3.379 -2.527 2.674 1.00 0.00 C ATOM 310 C SER A 22 -3.725 -3.769 1.882 1.00 0.00 C ATOM 311 O SER A 22 -4.840 -3.897 1.372 1.00 0.00 O ATOM 312 CB SER A 22 -4.642 -1.850 3.221 1.00 0.00 C ATOM 313 OG SER A 22 -5.339 -2.702 4.115 1.00 0.00 O ATOM 0 H SER A 22 -3.271 -0.975 1.294 1.00 0.00 H new ATOM 0 HA SER A 22 -2.762 -2.789 3.533 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.369 -0.927 3.733 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.296 -1.574 2.394 1.00 0.00 H new ATOM 0 HG SER A 22 -6.138 -2.243 4.448 1.00 0.00 H new ATOM 319 N TYR A 23 -2.722 -4.637 1.744 1.00 0.00 N ATOM 320 CA TYR A 23 -2.813 -5.877 0.976 1.00 0.00 C ATOM 321 C TYR A 23 -4.226 -6.454 0.956 1.00 0.00 C ATOM 322 O TYR A 23 -4.807 -6.756 1.999 1.00 0.00 O ATOM 323 CB TYR A 23 -1.841 -6.913 1.551 1.00 0.00 C ATOM 324 CG TYR A 23 -1.721 -8.171 0.718 1.00 0.00 C ATOM 325 CD1 TYR A 23 -1.299 -8.113 -0.604 1.00 0.00 C ATOM 326 CD2 TYR A 23 -2.033 -9.415 1.252 1.00 0.00 C ATOM 327 CE1 TYR A 23 -1.193 -9.258 -1.371 1.00 0.00 C ATOM 328 CE2 TYR A 23 -1.929 -10.565 0.492 1.00 0.00 C ATOM 329 CZ TYR A 23 -1.508 -10.480 -0.819 1.00 0.00 C ATOM 330 OH TYR A 23 -1.404 -11.620 -1.581 1.00 0.00 O ATOM 0 H TYR A 23 -1.807 -4.494 2.171 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.547 -5.639 -0.054 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.855 -6.458 1.647 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.167 -7.184 2.555 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.049 -7.157 -1.040 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.362 -9.485 2.278 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -0.865 -9.195 -2.398 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.176 -11.524 0.922 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.661 -12.398 -1.043 1.00 0.00 H new ATOM 340 N PRO A 24 -4.797 -6.594 -0.248 1.00 0.00 N ATOM 341 CA PRO A 24 -4.145 -6.250 -1.500 1.00 0.00 C ATOM 342 C PRO A 24 -4.658 -4.956 -2.158 1.00 0.00 C ATOM 343 O PRO A 24 -4.872 -4.934 -3.372 1.00 0.00 O ATOM 344 CB PRO A 24 -4.556 -7.451 -2.350 1.00 0.00 C ATOM 345 CG PRO A 24 -5.934 -7.816 -1.858 1.00 0.00 C ATOM 346 CD PRO A 24 -6.128 -7.132 -0.516 1.00 0.00 C ATOM 0 HA PRO A 24 -3.078 -6.065 -1.376 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.568 -7.200 -3.411 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.859 -8.280 -2.227 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.694 -7.492 -2.568 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.033 -8.897 -1.757 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.882 -6.347 -0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.447 -7.833 0.256 1.00 0.00 H new ATOM 354 N VAL A 25 -4.859 -3.876 -1.395 1.00 0.00 N ATOM 355 CA VAL A 25 -5.351 -2.629 -1.990 1.00 0.00 C ATOM 356 C VAL A 25 -4.663 -1.414 -1.382 1.00 0.00 C ATOM 357 O VAL A 25 -4.467 -1.336 -0.176 1.00 0.00 O ATOM 358 CB VAL A 25 -6.875 -2.439 -1.809 1.00 0.00 C ATOM 359 CG1 VAL A 25 -7.406 -1.403 -2.788 1.00 0.00 C ATOM 360 CG2 VAL A 25 -7.634 -3.752 -1.953 1.00 0.00 C ATOM 0 H VAL A 25 -4.694 -3.838 -0.389 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.122 -2.710 -3.053 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.039 -2.078 -0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.480 -1.284 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.909 -0.449 -2.614 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.211 -1.733 -3.808 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.701 -3.572 -1.819 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.458 -4.167 -2.945 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.287 -4.458 -1.198 1.00 0.00 H new ATOM 370 N CYS A 26 -4.316 -0.462 -2.228 1.00 0.00 N ATOM 371 CA CYS A 26 -3.670 0.756 -1.799 1.00 0.00 C ATOM 372 C CYS A 26 -4.712 1.793 -1.396 1.00 0.00 C ATOM 373 O CYS A 26 -5.646 2.069 -2.154 1.00 0.00 O ATOM 374 CB CYS A 26 -2.817 1.286 -2.940 1.00 0.00 C ATOM 375 SG CYS A 26 -1.632 0.070 -3.599 1.00 0.00 S ATOM 0 H CYS A 26 -4.476 -0.516 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.040 0.551 -0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.471 1.616 -3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.269 2.163 -2.595 1.00 0.00 H new ATOM 380 N LYS A 27 -4.558 2.365 -0.214 1.00 0.00 N ATOM 381 CA LYS A 27 -5.493 3.362 0.273 1.00 0.00 C ATOM 382 C LYS A 27 -4.783 4.339 1.198 1.00 0.00 C ATOM 383 O LYS A 27 -5.146 5.535 1.188 1.00 0.00 O ATOM 384 CB LYS A 27 -6.655 2.672 1.005 1.00 0.00 C ATOM 385 CG LYS A 27 -7.687 3.614 1.620 1.00 0.00 C ATOM 386 CD LYS A 27 -8.656 4.187 0.588 1.00 0.00 C ATOM 387 CE LYS A 27 -8.049 5.337 -0.202 1.00 0.00 C ATOM 388 NZ LYS A 27 -7.499 6.393 0.691 1.00 0.00 N ATOM 389 OXT LYS A 27 -3.866 3.906 1.917 1.00 0.00 O ATOM 0 H LYS A 27 -3.792 2.155 0.426 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.894 3.920 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.163 2.010 0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.244 2.044 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.251 3.078 2.383 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.171 4.433 2.121 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.959 3.397 -0.100 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.558 4.533 1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.256 4.957 -0.846 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.808 5.771 -0.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.597 7.321 0.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.022 6.394 1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.493 6.202 0.876 1.00 0.00 H new