USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 5 TYR OH : rot -71:sc= 2.23 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 161:sc= -0.221! (180deg=-2.7!) USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= 0.057 (180deg=-0.0541) USER MOD Single : A 10 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.16) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00755 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -140:sc= -3.92! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 4.730 1.436 1.809 1.00 0.00 N ATOM 59 CA TYR A 5 4.821 0.219 2.591 1.00 0.00 C ATOM 60 C TYR A 5 4.110 -0.946 1.907 1.00 0.00 C ATOM 61 O TYR A 5 3.357 -0.773 0.946 1.00 0.00 O ATOM 62 CB TYR A 5 4.257 0.431 4.006 1.00 0.00 C ATOM 63 CG TYR A 5 2.920 1.150 4.061 1.00 0.00 C ATOM 64 CD1 TYR A 5 1.827 0.713 3.321 1.00 0.00 C ATOM 65 CD2 TYR A 5 2.758 2.271 4.864 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.615 1.372 3.380 1.00 0.00 C ATOM 67 CE2 TYR A 5 1.549 2.936 4.929 1.00 0.00 C ATOM 68 CZ TYR A 5 0.483 2.484 4.186 1.00 0.00 C ATOM 69 OH TYR A 5 -0.721 3.145 4.249 1.00 0.00 O ATOM 0 HA TYR A 5 5.878 -0.034 2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.150 -0.541 4.488 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.982 0.998 4.589 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.928 -0.157 2.689 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.592 2.630 5.448 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.224 1.019 2.799 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.441 3.806 5.560 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.877 3.621 3.407 1.00 0.00 H new ATOM 79 N CYS A 6 4.375 -2.127 2.426 1.00 0.00 N ATOM 80 CA CYS A 6 3.797 -3.366 1.927 1.00 0.00 C ATOM 81 C CYS A 6 2.426 -3.599 2.558 1.00 0.00 C ATOM 82 O CYS A 6 2.183 -3.181 3.693 1.00 0.00 O ATOM 83 CB CYS A 6 4.737 -4.529 2.255 1.00 0.00 C ATOM 84 SG CYS A 6 4.138 -6.169 1.737 1.00 0.00 S ATOM 0 H CYS A 6 5.006 -2.259 3.217 1.00 0.00 H new ATOM 0 HA CYS A 6 3.671 -3.298 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.700 -4.343 1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.910 -4.545 3.331 1.00 0.00 H new ATOM 89 N ARG A 7 1.535 -4.273 1.842 1.00 0.00 N ATOM 90 CA ARG A 7 0.214 -4.555 2.360 1.00 0.00 C ATOM 91 C ARG A 7 -0.282 -5.874 1.810 1.00 0.00 C ATOM 92 O ARG A 7 0.093 -6.290 0.724 1.00 0.00 O ATOM 93 CB ARG A 7 -0.774 -3.430 2.037 1.00 0.00 C ATOM 94 CG ARG A 7 -2.094 -3.554 2.791 1.00 0.00 C ATOM 95 CD ARG A 7 -1.871 -3.656 4.295 1.00 0.00 C ATOM 96 NE ARG A 7 -3.104 -3.495 5.083 1.00 0.00 N ATOM 97 CZ ARG A 7 -4.181 -4.294 5.015 1.00 0.00 C ATOM 98 NH1 ARG A 7 -4.252 -5.274 4.121 1.00 0.00 N ATOM 99 NH2 ARG A 7 -5.206 -4.090 5.840 1.00 0.00 N ATOM 0 H ARG A 7 1.708 -4.632 0.903 1.00 0.00 H new ATOM 0 HA ARG A 7 0.284 -4.622 3.446 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.314 -2.471 2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.974 -3.428 0.966 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.721 -2.690 2.573 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.632 -4.435 2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.427 -4.625 4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.152 -2.896 4.600 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.143 -2.711 5.735 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.481 -5.429 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.078 -5.871 4.084 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.171 -3.330 6.519 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.027 -4.694 5.793 1.00 0.00 H new ATOM 113 N LYS A 8 -1.102 -6.537 2.589 1.00 0.00 N ATOM 114 CA LYS A 8 -1.639 -7.833 2.207 1.00 0.00 C ATOM 115 C LYS A 8 -2.979 -7.685 1.500 1.00 0.00 C ATOM 116 O LYS A 8 -3.822 -6.884 1.910 1.00 0.00 O ATOM 117 CB LYS A 8 -1.795 -8.737 3.440 1.00 0.00 C ATOM 118 CG LYS A 8 -0.477 -9.158 4.084 1.00 0.00 C ATOM 119 CD LYS A 8 0.161 -8.034 4.888 1.00 0.00 C ATOM 120 CE LYS A 8 1.580 -8.385 5.316 1.00 0.00 C ATOM 121 NZ LYS A 8 1.634 -9.633 6.128 1.00 0.00 N ATOM 0 H LYS A 8 -1.418 -6.202 3.499 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.934 -8.294 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.398 -8.216 4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.347 -9.632 3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.651 -10.014 4.736 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.215 -9.484 3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.176 -7.122 4.291 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.445 -7.828 5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.205 -8.503 4.431 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.997 -7.560 5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.420 -9.572 6.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.739 -9.750 6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.780 -10.449 5.500 1.00 0.00 H new ATOM 135 N GLY A 9 -3.174 -8.465 0.447 1.00 0.00 N ATOM 136 CA GLY A 9 -4.416 -8.428 -0.301 1.00 0.00 C ATOM 137 C GLY A 9 -4.493 -7.285 -1.290 1.00 0.00 C ATOM 138 O GLY A 9 -4.676 -7.509 -2.485 1.00 0.00 O ATOM 0 H GLY A 9 -2.486 -9.130 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.536 -9.370 -0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.249 -8.350 0.398 1.00 0.00 H new ATOM 142 N HIS A 10 -4.354 -6.070 -0.786 1.00 0.00 N ATOM 143 CA HIS A 10 -4.404 -4.863 -1.613 1.00 0.00 C ATOM 144 C HIS A 10 -4.216 -3.627 -0.743 1.00 0.00 C ATOM 145 O HIS A 10 -4.227 -3.722 0.485 1.00 0.00 O ATOM 146 CB HIS A 10 -5.735 -4.759 -2.384 1.00 0.00 C ATOM 147 CG HIS A 10 -6.938 -4.457 -1.534 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.362 -5.269 -0.502 1.00 0.00 N ATOM 149 CD2 HIS A 10 -7.813 -3.424 -1.578 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.444 -4.747 0.048 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.739 -3.628 -0.584 1.00 0.00 N ATOM 0 H HIS A 10 -4.203 -5.886 0.206 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.596 -4.925 -2.341 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.639 -3.981 -3.142 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.907 -5.698 -2.911 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.787 -2.593 -2.267 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.995 -5.167 0.877 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -9.525 -3.015 -0.370 1.00 0.00 H new ATOM 160 N CYS A 11 -4.050 -2.479 -1.390 1.00 0.00 N ATOM 161 CA CYS A 11 -3.866 -1.208 -0.695 1.00 0.00 C ATOM 162 C CYS A 11 -5.106 -0.841 0.122 1.00 0.00 C ATOM 163 O CYS A 11 -6.173 -1.438 -0.041 1.00 0.00 O ATOM 164 CB CYS A 11 -3.578 -0.098 -1.706 1.00 0.00 C ATOM 165 SG CYS A 11 -2.345 -0.543 -2.975 1.00 0.00 S ATOM 0 H CYS A 11 -4.039 -2.402 -2.407 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.022 -1.316 -0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.509 0.177 -2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.229 0.785 -1.170 1.00 0.00 H new ATOM 170 N LYS A 12 -4.966 0.147 0.989 1.00 0.00 N ATOM 171 CA LYS A 12 -6.071 0.602 1.819 1.00 0.00 C ATOM 172 C LYS A 12 -6.627 1.908 1.276 1.00 0.00 C ATOM 173 O LYS A 12 -6.070 2.488 0.342 1.00 0.00 O ATOM 174 CB LYS A 12 -5.610 0.813 3.263 1.00 0.00 C ATOM 175 CG LYS A 12 -4.893 -0.382 3.871 1.00 0.00 C ATOM 176 CD LYS A 12 -4.291 -0.042 5.230 1.00 0.00 C ATOM 177 CE LYS A 12 -2.973 0.721 5.110 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.136 2.069 4.496 1.00 0.00 N ATOM 0 H LYS A 12 -4.093 0.653 1.138 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.847 -0.163 1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.946 1.677 3.298 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.477 1.053 3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.593 -1.211 3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.105 -0.716 3.196 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.003 0.555 5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.125 -0.962 5.791 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.531 0.830 6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.274 0.137 4.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.309 2.657 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.217 1.973 3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.995 2.519 4.870 1.00 0.00 H new ATOM 192 N ARG A 13 -7.713 2.376 1.878 1.00 0.00 N ATOM 193 CA ARG A 13 -8.332 3.631 1.472 1.00 0.00 C ATOM 194 C ARG A 13 -7.316 4.758 1.634 1.00 0.00 C ATOM 195 O ARG A 13 -6.876 5.043 2.747 1.00 0.00 O ATOM 196 CB ARG A 13 -9.574 3.913 2.340 1.00 0.00 C ATOM 197 CG ARG A 13 -10.608 4.864 1.725 1.00 0.00 C ATOM 198 CD ARG A 13 -10.043 6.251 1.428 1.00 0.00 C ATOM 199 NE ARG A 13 -9.432 6.879 2.602 1.00 0.00 N ATOM 200 CZ ARG A 13 -8.638 7.955 2.539 1.00 0.00 C ATOM 201 NH1 ARG A 13 -8.415 8.549 1.375 1.00 0.00 N ATOM 202 NH2 ARG A 13 -8.075 8.439 3.638 1.00 0.00 N ATOM 0 H ARG A 13 -8.184 1.904 2.650 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.645 3.565 0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.064 2.965 2.560 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.244 4.330 3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.990 4.428 0.802 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.454 4.961 2.405 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.299 6.173 0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.842 6.891 1.054 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.622 6.474 3.519 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.849 8.186 0.526 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.810 9.369 1.328 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.246 7.991 4.538 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.471 9.259 3.583 1.00 0.00 H new ATOM 216 N GLY A 14 -6.952 5.393 0.531 1.00 0.00 N ATOM 217 CA GLY A 14 -5.996 6.476 0.596 1.00 0.00 C ATOM 218 C GLY A 14 -4.663 6.127 -0.027 1.00 0.00 C ATOM 219 O GLY A 14 -3.943 7.012 -0.485 1.00 0.00 O ATOM 0 H GLY A 14 -7.300 5.179 -0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.409 7.349 0.091 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.842 6.755 1.638 1.00 0.00 H new ATOM 223 N ASP A 15 -4.324 4.844 -0.045 1.00 0.00 N ATOM 224 CA ASP A 15 -3.058 4.415 -0.620 1.00 0.00 C ATOM 225 C ASP A 15 -3.117 4.431 -2.137 1.00 0.00 C ATOM 226 O ASP A 15 -4.179 4.583 -2.743 1.00 0.00 O ATOM 227 CB ASP A 15 -2.677 3.003 -0.171 1.00 0.00 C ATOM 228 CG ASP A 15 -2.525 2.846 1.328 1.00 0.00 C ATOM 229 OD1 ASP A 15 -1.763 3.610 1.944 1.00 0.00 O ATOM 230 OD2 ASP A 15 -3.150 1.927 1.896 1.00 0.00 O ATOM 0 H ASP A 15 -4.902 4.091 0.328 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.305 5.119 -0.266 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.437 2.305 -0.523 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.740 2.722 -0.651 1.00 0.00 H new ATOM 235 N ARG A 16 -1.964 4.238 -2.734 1.00 0.00 N ATOM 236 CA ARG A 16 -1.824 4.187 -4.176 1.00 0.00 C ATOM 237 C ARG A 16 -0.905 3.034 -4.530 1.00 0.00 C ATOM 238 O ARG A 16 0.184 2.912 -3.967 1.00 0.00 O ATOM 239 CB ARG A 16 -1.264 5.503 -4.726 1.00 0.00 C ATOM 240 CG ARG A 16 -0.939 5.445 -6.212 1.00 0.00 C ATOM 241 CD ARG A 16 -0.451 6.786 -6.738 1.00 0.00 C ATOM 242 NE ARG A 16 0.003 6.707 -8.131 1.00 0.00 N ATOM 243 CZ ARG A 16 -0.789 6.443 -9.179 1.00 0.00 C ATOM 244 NH1 ARG A 16 -2.096 6.254 -9.010 1.00 0.00 N ATOM 245 NH2 ARG A 16 -0.269 6.373 -10.401 1.00 0.00 N ATOM 0 H ARG A 16 -1.086 4.110 -2.230 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.805 4.037 -4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.987 6.299 -4.550 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.361 5.765 -4.174 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.176 4.687 -6.388 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.826 5.139 -6.766 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.255 7.518 -6.661 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.366 7.144 -6.112 1.00 0.00 H new ATOM 0 HE ARG A 16 0.994 6.865 -8.315 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.503 6.310 -8.076 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.691 6.054 -9.814 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.731 6.520 -10.539 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.870 6.172 -11.200 1.00 0.00 H new ATOM 259 N VAL A 17 -1.356 2.179 -5.432 1.00 0.00 N ATOM 260 CA VAL A 17 -0.582 1.017 -5.833 1.00 0.00 C ATOM 261 C VAL A 17 0.705 1.423 -6.542 1.00 0.00 C ATOM 262 O VAL A 17 0.711 2.319 -7.389 1.00 0.00 O ATOM 263 CB VAL A 17 -1.389 0.086 -6.767 1.00 0.00 C ATOM 264 CG1 VAL A 17 -0.687 -1.254 -6.940 1.00 0.00 C ATOM 265 CG2 VAL A 17 -2.806 -0.111 -6.250 1.00 0.00 C ATOM 0 H VAL A 17 -2.257 2.268 -5.902 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.339 0.480 -4.916 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.450 0.565 -7.744 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.275 -1.890 -7.601 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.300 -1.094 -7.374 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.583 -1.738 -5.969 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.352 -0.770 -6.926 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.772 -0.558 -5.256 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.311 0.853 -6.197 1.00 0.00 H new ATOM 275 N ARG A 18 1.784 0.749 -6.187 1.00 0.00 N ATOM 276 CA ARG A 18 3.087 1.000 -6.775 1.00 0.00 C ATOM 277 C ARG A 18 3.591 -0.249 -7.470 1.00 0.00 C ATOM 278 O ARG A 18 4.177 -0.182 -8.548 1.00 0.00 O ATOM 279 CB ARG A 18 4.082 1.439 -5.706 1.00 0.00 C ATOM 280 CG ARG A 18 3.896 2.871 -5.248 1.00 0.00 C ATOM 281 CD ARG A 18 4.466 3.863 -6.251 1.00 0.00 C ATOM 282 NE ARG A 18 5.876 3.597 -6.567 1.00 0.00 N ATOM 283 CZ ARG A 18 6.883 3.650 -5.682 1.00 0.00 C ATOM 284 NH1 ARG A 18 6.657 3.982 -4.415 1.00 0.00 N ATOM 285 NH2 ARG A 18 8.123 3.371 -6.073 1.00 0.00 N ATOM 0 H ARG A 18 1.781 0.012 -5.482 1.00 0.00 H new ATOM 0 HA ARG A 18 2.988 1.802 -7.507 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.991 0.777 -4.845 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.094 1.320 -6.094 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.835 3.071 -5.102 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.382 3.010 -4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.878 3.826 -7.168 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.371 4.873 -5.852 1.00 0.00 H new ATOM 0 HE ARG A 18 6.106 3.354 -7.530 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.710 4.200 -4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.431 4.019 -3.752 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.307 3.117 -7.044 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.890 3.411 -5.402 1.00 0.00 H new ATOM 299 N GLY A 19 3.353 -1.389 -6.843 1.00 0.00 N ATOM 300 CA GLY A 19 3.782 -2.649 -7.417 1.00 0.00 C ATOM 301 C GLY A 19 3.458 -3.830 -6.529 1.00 0.00 C ATOM 302 O GLY A 19 2.537 -3.769 -5.714 1.00 0.00 O ATOM 0 H GLY A 19 2.871 -1.466 -5.947 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.302 -2.785 -8.386 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.857 -2.616 -7.595 1.00 0.00 H new ATOM 306 N THR A 20 4.216 -4.901 -6.682 1.00 0.00 N ATOM 307 CA THR A 20 4.019 -6.104 -5.893 1.00 0.00 C ATOM 308 C THR A 20 5.000 -6.164 -4.729 1.00 0.00 C ATOM 309 O THR A 20 6.113 -5.648 -4.818 1.00 0.00 O ATOM 310 CB THR A 20 4.176 -7.364 -6.763 1.00 0.00 C ATOM 311 OG1 THR A 20 5.330 -7.232 -7.604 1.00 0.00 O ATOM 312 CG2 THR A 20 2.938 -7.591 -7.618 1.00 0.00 C ATOM 0 H THR A 20 4.982 -4.962 -7.353 1.00 0.00 H new ATOM 0 HA THR A 20 3.004 -6.070 -5.496 1.00 0.00 H new ATOM 0 HB THR A 20 4.301 -8.224 -6.105 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.427 -8.037 -8.155 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.073 -8.487 -8.224 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.068 -7.717 -6.973 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.784 -6.732 -8.271 1.00 0.00 H new ATOM 320 N CYS A 21 4.583 -6.792 -3.643 1.00 0.00 N ATOM 321 CA CYS A 21 5.426 -6.921 -2.463 1.00 0.00 C ATOM 322 C CYS A 21 5.864 -8.366 -2.289 1.00 0.00 C ATOM 323 O CYS A 21 7.041 -8.658 -2.087 1.00 0.00 O ATOM 324 CB CYS A 21 4.659 -6.450 -1.229 1.00 0.00 C ATOM 325 SG CYS A 21 5.504 -6.752 0.355 1.00 0.00 S ATOM 0 H CYS A 21 3.663 -7.222 -3.552 1.00 0.00 H new ATOM 0 HA CYS A 21 6.314 -6.301 -2.588 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.466 -5.381 -1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.690 -6.948 -1.209 1.00 0.00 H new ATOM 330 N GLY A 22 4.901 -9.267 -2.380 1.00 0.00 N ATOM 331 CA GLY A 22 5.185 -10.678 -2.237 1.00 0.00 C ATOM 332 C GLY A 22 3.976 -11.524 -2.553 1.00 0.00 C ATOM 333 O GLY A 22 3.119 -11.116 -3.340 1.00 0.00 O ATOM 0 H GLY A 22 3.920 -9.045 -2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.005 -10.953 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.516 -10.882 -1.219 1.00 0.00 H new ATOM 337 N ILE A 23 3.904 -12.694 -1.932 1.00 0.00 N ATOM 338 CA ILE A 23 2.789 -13.614 -2.138 1.00 0.00 C ATOM 339 C ILE A 23 1.463 -12.984 -1.715 1.00 0.00 C ATOM 340 O ILE A 23 1.102 -12.991 -0.542 1.00 0.00 O ATOM 341 CB ILE A 23 3.004 -14.946 -1.381 1.00 0.00 C ATOM 342 CG1 ILE A 23 3.484 -14.688 0.054 1.00 0.00 C ATOM 343 CG2 ILE A 23 3.998 -15.819 -2.132 1.00 0.00 C ATOM 344 CD1 ILE A 23 3.606 -15.943 0.893 1.00 0.00 C ATOM 0 H ILE A 23 4.609 -13.032 -1.277 1.00 0.00 H new ATOM 0 HA ILE A 23 2.748 -13.828 -3.206 1.00 0.00 H new ATOM 0 HB ILE A 23 2.050 -15.471 -1.326 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.453 -14.190 0.019 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.791 -14.002 0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.142 -16.754 -1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.614 -16.033 -3.129 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.951 -15.297 -2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.950 -15.680 1.893 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.634 -16.432 0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.322 -16.622 0.430 1.00 0.00 H new ATOM 356 N ARG A 24 0.762 -12.423 -2.697 1.00 0.00 N ATOM 357 CA ARG A 24 -0.520 -11.754 -2.483 1.00 0.00 C ATOM 358 C ARG A 24 -0.325 -10.482 -1.648 1.00 0.00 C ATOM 359 O ARG A 24 -1.244 -10.000 -0.981 1.00 0.00 O ATOM 360 CB ARG A 24 -1.532 -12.711 -1.828 1.00 0.00 C ATOM 361 CG ARG A 24 -2.967 -12.200 -1.822 1.00 0.00 C ATOM 362 CD ARG A 24 -3.424 -11.789 -3.214 1.00 0.00 C ATOM 363 NE ARG A 24 -4.835 -11.396 -3.238 1.00 0.00 N ATOM 364 CZ ARG A 24 -5.448 -10.873 -4.302 1.00 0.00 C ATOM 365 NH1 ARG A 24 -4.761 -10.634 -5.416 1.00 0.00 N ATOM 366 NH2 ARG A 24 -6.744 -10.580 -4.250 1.00 0.00 N ATOM 0 H ARG A 24 1.069 -12.419 -3.670 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.927 -11.460 -3.450 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.501 -13.667 -2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.222 -12.900 -0.800 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.628 -12.976 -1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.047 -11.348 -1.146 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.811 -10.959 -3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.267 -12.617 -3.906 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.383 -11.530 -2.388 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.765 -10.850 -5.457 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.230 -10.234 -6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.272 -10.755 -3.395 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.210 -10.180 -5.065 1.00 0.00 H new ATOM 380 N PHE A 25 0.877 -9.920 -1.726 1.00 0.00 N ATOM 381 CA PHE A 25 1.193 -8.687 -1.021 1.00 0.00 C ATOM 382 C PHE A 25 1.438 -7.609 -2.054 1.00 0.00 C ATOM 383 O PHE A 25 2.116 -7.847 -3.058 1.00 0.00 O ATOM 384 CB PHE A 25 2.435 -8.825 -0.132 1.00 0.00 C ATOM 385 CG PHE A 25 2.313 -9.787 1.023 1.00 0.00 C ATOM 386 CD1 PHE A 25 1.182 -10.566 1.199 1.00 0.00 C ATOM 387 CD2 PHE A 25 3.351 -9.914 1.932 1.00 0.00 C ATOM 388 CE1 PHE A 25 1.088 -11.452 2.254 1.00 0.00 C ATOM 389 CE2 PHE A 25 3.262 -10.796 2.991 1.00 0.00 C ATOM 390 CZ PHE A 25 2.127 -11.566 3.151 1.00 0.00 C ATOM 0 H PHE A 25 1.649 -10.302 -2.273 1.00 0.00 H new ATOM 0 HA PHE A 25 0.356 -8.437 -0.369 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.272 -9.140 -0.756 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.686 -7.841 0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.362 -10.480 0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.242 -9.315 1.811 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.200 -12.055 2.376 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.078 -10.883 3.693 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.054 -12.257 3.978 1.00 0.00 H new ATOM 400 N LEU A 26 0.894 -6.439 -1.822 1.00 0.00 N ATOM 401 CA LEU A 26 1.059 -5.337 -2.753 1.00 0.00 C ATOM 402 C LEU A 26 1.868 -4.215 -2.134 1.00 0.00 C ATOM 403 O LEU A 26 1.801 -3.966 -0.930 1.00 0.00 O ATOM 404 CB LEU A 26 -0.294 -4.792 -3.227 1.00 0.00 C ATOM 405 CG LEU A 26 -1.061 -5.665 -4.231 1.00 0.00 C ATOM 406 CD1 LEU A 26 -1.616 -6.918 -3.568 1.00 0.00 C ATOM 407 CD2 LEU A 26 -2.182 -4.866 -4.876 1.00 0.00 C ATOM 0 H LEU A 26 0.333 -6.220 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 26 1.597 -5.729 -3.616 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.927 -4.638 -2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.130 -3.813 -3.678 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.360 -5.980 -5.004 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.153 -7.513 -4.307 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.796 -7.505 -3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.297 -6.634 -2.766 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.717 -5.497 -5.585 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.872 -4.520 -4.106 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.762 -4.007 -5.400 1.00 0.00 H new ATOM 419 N TYR A 27 2.609 -3.534 -2.979 1.00 0.00 N ATOM 420 CA TYR A 27 3.420 -2.405 -2.568 1.00 0.00 C ATOM 421 C TYR A 27 2.633 -1.136 -2.863 1.00 0.00 C ATOM 422 O TYR A 27 2.332 -0.847 -4.028 1.00 0.00 O ATOM 423 CB TYR A 27 4.755 -2.423 -3.322 1.00 0.00 C ATOM 424 CG TYR A 27 5.657 -1.236 -3.056 1.00 0.00 C ATOM 425 CD1 TYR A 27 5.813 -0.714 -1.777 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.361 -0.644 -4.095 1.00 0.00 C ATOM 427 CE1 TYR A 27 6.644 0.369 -1.547 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.192 0.435 -3.874 1.00 0.00 C ATOM 429 CZ TYR A 27 7.331 0.939 -2.600 1.00 0.00 C ATOM 430 OH TYR A 27 8.160 2.018 -2.379 1.00 0.00 O ATOM 0 H TYR A 27 2.668 -3.747 -3.975 1.00 0.00 H new ATOM 0 HA TYR A 27 3.646 -2.452 -1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.292 -3.334 -3.058 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.550 -2.472 -4.391 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.278 -1.160 -0.951 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.256 -1.035 -5.096 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.754 0.766 -0.549 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.731 0.882 -4.696 1.00 0.00 H new ATOM 0 HH TYR A 27 8.568 2.296 -3.226 1.00 0.00 H new ATOM 440 N CYS A 28 2.266 -0.407 -1.816 1.00 0.00 N ATOM 441 CA CYS A 28 1.470 0.801 -1.982 1.00 0.00 C ATOM 442 C CYS A 28 2.061 1.983 -1.229 1.00 0.00 C ATOM 443 O CYS A 28 2.931 1.828 -0.369 1.00 0.00 O ATOM 444 CB CYS A 28 0.043 0.573 -1.477 1.00 0.00 C ATOM 445 SG CYS A 28 -0.683 -1.040 -1.923 1.00 0.00 S ATOM 0 H CYS A 28 2.505 -0.630 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 28 1.467 1.030 -3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.038 0.669 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.596 1.364 -1.870 1.00 0.00 H new ATOM 450 N CYS A 29 1.554 3.161 -1.554 1.00 0.00 N ATOM 451 CA CYS A 29 1.983 4.402 -0.915 1.00 0.00 C ATOM 452 C CYS A 29 0.767 5.279 -0.633 1.00 0.00 C ATOM 453 O CYS A 29 0.041 5.651 -1.557 1.00 0.00 O ATOM 454 CB CYS A 29 2.967 5.165 -1.805 1.00 0.00 C ATOM 455 SG CYS A 29 4.379 4.175 -2.394 1.00 0.00 S ATOM 0 H CYS A 29 0.835 3.288 -2.266 1.00 0.00 H new ATOM 0 HA CYS A 29 2.485 4.152 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.428 5.556 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.347 6.023 -1.251 1.00 0.00 H new ATOM 0 HG CYS A 29 5.459 4.897 -2.361 1.00 0.00 H new