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 Single : A 5 TYR OH : rot -154:sc= 1.3 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.217 F(o=-1.3,f=-0.22) USER MOD Single : A 12 LYS NZ :NH3+ 145:sc= 1.02 (180deg=-1.07) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0232 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 4.711 1.183 1.748 1.00 0.00 N ATOM 59 CA TYR A 5 4.748 0.065 2.656 1.00 0.00 C ATOM 60 C TYR A 5 4.078 -1.147 2.031 1.00 0.00 C ATOM 61 O TYR A 5 3.215 -1.027 1.153 1.00 0.00 O ATOM 62 CB TYR A 5 4.083 0.428 3.995 1.00 0.00 C ATOM 63 CG TYR A 5 2.585 0.661 3.922 1.00 0.00 C ATOM 64 CD1 TYR A 5 1.692 -0.405 3.932 1.00 0.00 C ATOM 65 CD2 TYR A 5 2.065 1.947 3.863 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.329 -0.197 3.878 1.00 0.00 C ATOM 67 CE2 TYR A 5 0.700 2.162 3.812 1.00 0.00 C ATOM 68 CZ TYR A 5 -0.162 1.087 3.818 1.00 0.00 C ATOM 69 OH TYR A 5 -1.521 1.297 3.764 1.00 0.00 O ATOM 0 HA TYR A 5 5.791 -0.183 2.855 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.277 -0.372 4.709 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.557 1.328 4.387 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.072 -1.415 3.983 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.737 2.792 3.857 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.349 -1.038 3.883 1.00 0.00 H new ATOM 0 HE2 TYR A 5 0.311 3.169 3.768 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.702 2.154 3.325 1.00 0.00 H new ATOM 79 N CYS A 6 4.494 -2.303 2.496 1.00 0.00 N ATOM 80 CA CYS A 6 3.964 -3.573 2.033 1.00 0.00 C ATOM 81 C CYS A 6 2.610 -3.821 2.687 1.00 0.00 C ATOM 82 O CYS A 6 2.425 -3.507 3.864 1.00 0.00 O ATOM 83 CB CYS A 6 4.940 -4.698 2.383 1.00 0.00 C ATOM 84 SG CYS A 6 4.433 -6.349 1.811 1.00 0.00 S ATOM 0 H CYS A 6 5.215 -2.393 3.212 1.00 0.00 H new ATOM 0 HA CYS A 6 3.837 -3.547 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.914 -4.463 1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.068 -4.727 3.465 1.00 0.00 H new ATOM 89 N ARG A 7 1.664 -4.364 1.937 1.00 0.00 N ATOM 90 CA ARG A 7 0.341 -4.615 2.481 1.00 0.00 C ATOM 91 C ARG A 7 -0.303 -5.817 1.807 1.00 0.00 C ATOM 92 O ARG A 7 -0.323 -5.925 0.584 1.00 0.00 O ATOM 93 CB ARG A 7 -0.537 -3.373 2.319 1.00 0.00 C ATOM 94 CG ARG A 7 -1.848 -3.448 3.082 1.00 0.00 C ATOM 95 CD ARG A 7 -2.650 -2.164 2.936 1.00 0.00 C ATOM 96 NE ARG A 7 -3.973 -2.273 3.553 1.00 0.00 N ATOM 97 CZ ARG A 7 -4.196 -2.215 4.867 1.00 0.00 C ATOM 98 NH1 ARG A 7 -3.201 -1.928 5.702 1.00 0.00 N ATOM 99 NH2 ARG A 7 -5.423 -2.417 5.342 1.00 0.00 N ATOM 0 H ARG A 7 1.786 -4.636 0.962 1.00 0.00 H new ATOM 0 HA ARG A 7 0.440 -4.839 3.543 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.020 -2.499 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.751 -3.226 1.260 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.436 -4.290 2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.647 -3.635 4.137 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.103 -1.340 3.394 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.761 -1.924 1.879 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.777 -2.402 2.938 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.265 -1.752 5.338 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.374 -1.884 6.706 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.191 -2.616 4.701 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.595 -2.373 6.346 1.00 0.00 H new ATOM 113 N LYS A 8 -0.810 -6.721 2.623 1.00 0.00 N ATOM 114 CA LYS A 8 -1.448 -7.934 2.139 1.00 0.00 C ATOM 115 C LYS A 8 -2.826 -7.646 1.547 1.00 0.00 C ATOM 116 O LYS A 8 -3.582 -6.828 2.075 1.00 0.00 O ATOM 117 CB LYS A 8 -1.578 -8.936 3.293 1.00 0.00 C ATOM 118 CG LYS A 8 -2.147 -10.289 2.890 1.00 0.00 C ATOM 119 CD LYS A 8 -2.552 -11.110 4.108 1.00 0.00 C ATOM 120 CE LYS A 8 -1.380 -11.345 5.051 1.00 0.00 C ATOM 121 NZ LYS A 8 -1.791 -12.076 6.281 1.00 0.00 N ATOM 0 H LYS A 8 -0.792 -6.637 3.639 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.826 -8.353 1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.595 -9.087 3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.215 -8.503 4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.013 -10.143 2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.406 -10.838 2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.351 -10.596 4.643 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.953 -12.070 3.782 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.607 -11.913 4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.940 -10.387 5.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.963 -12.215 6.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.510 -11.523 6.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.187 -13.001 6.019 1.00 0.00 H new ATOM 135 N GLY A 9 -3.149 -8.342 0.466 1.00 0.00 N ATOM 136 CA GLY A 9 -4.438 -8.183 -0.178 1.00 0.00 C ATOM 137 C GLY A 9 -4.499 -7.019 -1.139 1.00 0.00 C ATOM 138 O GLY A 9 -4.580 -7.214 -2.350 1.00 0.00 O ATOM 0 H GLY A 9 -2.534 -9.022 0.019 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.681 -9.099 -0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.203 -8.051 0.588 1.00 0.00 H new ATOM 142 N HIS A 10 -4.469 -5.814 -0.597 1.00 0.00 N ATOM 143 CA HIS A 10 -4.533 -4.591 -1.395 1.00 0.00 C ATOM 144 C HIS A 10 -4.217 -3.380 -0.536 1.00 0.00 C ATOM 145 O HIS A 10 -4.150 -3.480 0.687 1.00 0.00 O ATOM 146 CB HIS A 10 -5.925 -4.408 -2.015 1.00 0.00 C ATOM 147 CG HIS A 10 -6.009 -4.778 -3.466 1.00 0.00 C ATOM 148 ND1 HIS A 10 -5.044 -5.088 -4.365 1.00 0.00 N flip ATOM 149 CD2 HIS A 10 -7.203 -4.842 -4.157 1.00 0.00 C flip ATOM 150 CE1 HIS A 10 -5.664 -5.329 -5.566 1.00 0.00 C flip ATOM 151 NE2 HIS A 10 -6.966 -5.174 -5.412 1.00 0.00 N flip ATOM 0 H HIS A 10 -4.400 -5.650 0.407 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.795 -4.681 -2.192 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.641 -5.011 -1.456 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.227 -3.367 -1.900 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.179 -4.650 -3.736 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.168 -5.601 -6.486 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.670 -5.291 -6.140 1.00 0.00 H new ATOM 160 N CYS A 11 -4.036 -2.241 -1.191 1.00 0.00 N ATOM 161 CA CYS A 11 -3.734 -0.984 -0.514 1.00 0.00 C ATOM 162 C CYS A 11 -4.901 -0.548 0.368 1.00 0.00 C ATOM 163 O CYS A 11 -6.033 -1.003 0.193 1.00 0.00 O ATOM 164 CB CYS A 11 -3.461 0.114 -1.543 1.00 0.00 C ATOM 165 SG CYS A 11 -2.410 -0.408 -2.945 1.00 0.00 S ATOM 0 H CYS A 11 -4.094 -2.161 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.852 -1.142 0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.413 0.474 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.984 0.955 -1.040 1.00 0.00 H new ATOM 170 N LYS A 12 -4.624 0.359 1.291 1.00 0.00 N ATOM 171 CA LYS A 12 -5.653 0.889 2.172 1.00 0.00 C ATOM 172 C LYS A 12 -6.491 1.900 1.395 1.00 0.00 C ATOM 173 O LYS A 12 -6.014 2.471 0.416 1.00 0.00 O ATOM 174 CB LYS A 12 -5.021 1.548 3.411 1.00 0.00 C ATOM 175 CG LYS A 12 -6.030 2.227 4.332 1.00 0.00 C ATOM 176 CD LYS A 12 -5.361 3.029 5.444 1.00 0.00 C ATOM 177 CE LYS A 12 -4.467 4.139 4.900 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.160 4.980 3.885 1.00 0.00 N ATOM 0 H LYS A 12 -3.693 0.744 1.450 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.290 0.075 2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.480 0.790 3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.288 2.286 3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.666 2.889 3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.679 1.471 4.774 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.127 3.464 6.086 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.767 2.359 6.065 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.133 4.770 5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.575 3.698 4.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.838 5.965 3.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.940 4.626 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.187 4.937 4.041 1.00 0.00 H new ATOM 192 N ARG A 13 -7.730 2.117 1.818 1.00 0.00 N ATOM 193 CA ARG A 13 -8.596 3.070 1.140 1.00 0.00 C ATOM 194 C ARG A 13 -7.952 4.454 1.179 1.00 0.00 C ATOM 195 O ARG A 13 -7.845 5.068 2.242 1.00 0.00 O ATOM 196 CB ARG A 13 -9.977 3.105 1.803 1.00 0.00 C ATOM 197 CG ARG A 13 -10.997 3.954 1.056 1.00 0.00 C ATOM 198 CD ARG A 13 -11.302 3.379 -0.320 1.00 0.00 C ATOM 199 NE ARG A 13 -11.921 2.053 -0.241 1.00 0.00 N ATOM 200 CZ ARG A 13 -12.230 1.307 -1.304 1.00 0.00 C ATOM 201 NH1 ARG A 13 -11.958 1.745 -2.530 1.00 0.00 N ATOM 202 NH2 ARG A 13 -12.807 0.120 -1.139 1.00 0.00 N ATOM 0 H ARG A 13 -8.154 1.650 2.620 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.726 2.762 0.103 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.356 2.086 1.885 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.873 3.489 2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.917 4.015 1.638 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.618 4.971 0.951 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.966 4.057 -0.856 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.380 3.314 -0.897 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.129 1.677 0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.512 2.653 -2.660 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.195 1.173 -3.340 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.014 -0.221 -0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.043 -0.450 -1.951 1.00 0.00 H new ATOM 216 N GLY A 14 -7.498 4.918 0.023 1.00 0.00 N ATOM 217 CA GLY A 14 -6.841 6.206 -0.055 1.00 0.00 C ATOM 218 C GLY A 14 -5.421 6.082 -0.570 1.00 0.00 C ATOM 219 O GLY A 14 -4.856 7.040 -1.102 1.00 0.00 O ATOM 0 H GLY A 14 -7.574 4.423 -0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.410 6.865 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.831 6.669 0.932 1.00 0.00 H new ATOM 223 N ASP A 15 -4.843 4.896 -0.409 1.00 0.00 N ATOM 224 CA ASP A 15 -3.485 4.632 -0.852 1.00 0.00 C ATOM 225 C ASP A 15 -3.442 4.450 -2.355 1.00 0.00 C ATOM 226 O ASP A 15 -4.474 4.414 -3.028 1.00 0.00 O ATOM 227 CB ASP A 15 -2.930 3.367 -0.191 1.00 0.00 C ATOM 228 CG ASP A 15 -2.841 3.467 1.315 1.00 0.00 C ATOM 229 OD1 ASP A 15 -3.816 3.913 1.946 1.00 0.00 O ATOM 230 OD2 ASP A 15 -1.804 3.067 1.875 1.00 0.00 O ATOM 0 H ASP A 15 -5.302 4.098 0.030 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.875 5.489 -0.565 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.564 2.520 -0.455 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.938 3.161 -0.593 1.00 0.00 H new ATOM 235 N ARG A 16 -2.239 4.304 -2.868 1.00 0.00 N ATOM 236 CA ARG A 16 -2.027 4.092 -4.287 1.00 0.00 C ATOM 237 C ARG A 16 -0.892 3.104 -4.477 1.00 0.00 C ATOM 238 O ARG A 16 0.226 3.319 -3.994 1.00 0.00 O ATOM 239 CB ARG A 16 -1.740 5.417 -5.004 1.00 0.00 C ATOM 240 CG ARG A 16 -2.920 6.376 -4.965 1.00 0.00 C ATOM 241 CD ARG A 16 -2.661 7.649 -5.754 1.00 0.00 C ATOM 242 NE ARG A 16 -3.802 8.570 -5.685 1.00 0.00 N ATOM 243 CZ ARG A 16 -4.996 8.337 -6.246 1.00 0.00 C ATOM 244 NH1 ARG A 16 -5.191 7.253 -6.993 1.00 0.00 N ATOM 245 NH2 ARG A 16 -5.991 9.199 -6.069 1.00 0.00 N ATOM 0 H ARG A 16 -1.381 4.329 -2.316 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.934 3.680 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.875 5.894 -4.544 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.477 5.214 -6.042 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.803 5.877 -5.365 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.141 6.633 -3.929 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.770 8.143 -5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.458 7.397 -6.795 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.677 9.445 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.428 6.592 -7.142 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.103 7.083 -7.417 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.846 10.037 -5.506 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.901 9.023 -6.496 1.00 0.00 H new ATOM 259 N VAL A 17 -1.204 2.006 -5.145 1.00 0.00 N ATOM 260 CA VAL A 17 -0.250 0.935 -5.382 1.00 0.00 C ATOM 261 C VAL A 17 0.912 1.376 -6.265 1.00 0.00 C ATOM 262 O VAL A 17 0.748 2.155 -7.205 1.00 0.00 O ATOM 263 CB VAL A 17 -0.949 -0.300 -6.006 1.00 0.00 C ATOM 264 CG1 VAL A 17 -1.585 0.045 -7.345 1.00 0.00 C ATOM 265 CG2 VAL A 17 0.017 -1.467 -6.152 1.00 0.00 C ATOM 0 H VAL A 17 -2.128 1.832 -5.539 1.00 0.00 H new ATOM 0 HA VAL A 17 0.160 0.663 -4.409 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.743 -0.605 -5.324 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.067 -0.841 -7.758 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.328 0.830 -7.203 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.816 0.394 -8.034 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.504 -2.317 -6.592 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.846 -1.175 -6.797 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.402 -1.746 -5.171 1.00 0.00 H new ATOM 275 N ARG A 18 2.080 0.855 -5.946 1.00 0.00 N ATOM 276 CA ARG A 18 3.292 1.139 -6.691 1.00 0.00 C ATOM 277 C ARG A 18 3.742 -0.121 -7.398 1.00 0.00 C ATOM 278 O ARG A 18 4.231 -0.081 -8.524 1.00 0.00 O ATOM 279 CB ARG A 18 4.401 1.644 -5.771 1.00 0.00 C ATOM 280 CG ARG A 18 4.184 3.058 -5.273 1.00 0.00 C ATOM 281 CD ARG A 18 4.185 4.061 -6.415 1.00 0.00 C ATOM 282 NE ARG A 18 4.219 5.442 -5.929 1.00 0.00 N ATOM 283 CZ ARG A 18 3.232 6.026 -5.247 1.00 0.00 C ATOM 284 NH1 ARG A 18 2.080 5.386 -5.052 1.00 0.00 N ATOM 285 NH2 ARG A 18 3.394 7.257 -4.777 1.00 0.00 N ATOM 0 H ARG A 18 2.217 0.220 -5.160 1.00 0.00 H new ATOM 0 HA ARG A 18 3.081 1.922 -7.419 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.482 0.975 -4.914 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.351 1.598 -6.303 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.235 3.115 -4.739 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.967 3.317 -4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.048 3.880 -7.056 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.296 3.914 -7.028 1.00 0.00 H new ATOM 0 HE ARG A 18 5.054 5.995 -6.125 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.950 4.446 -5.425 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.328 5.836 -4.530 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.271 7.753 -4.938 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.642 7.707 -4.255 1.00 0.00 H new ATOM 299 N GLY A 19 3.558 -1.243 -6.722 1.00 0.00 N ATOM 300 CA GLY A 19 3.936 -2.516 -7.295 1.00 0.00 C ATOM 301 C GLY A 19 3.578 -3.675 -6.395 1.00 0.00 C ATOM 302 O GLY A 19 2.753 -3.536 -5.494 1.00 0.00 O ATOM 0 H GLY A 19 3.154 -1.295 -5.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.442 -2.640 -8.258 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.009 -2.523 -7.484 1.00 0.00 H new ATOM 306 N THR A 20 4.199 -4.816 -6.632 1.00 0.00 N ATOM 307 CA THR A 20 3.948 -6.002 -5.836 1.00 0.00 C ATOM 308 C THR A 20 4.977 -6.139 -4.723 1.00 0.00 C ATOM 309 O THR A 20 6.124 -5.724 -4.874 1.00 0.00 O ATOM 310 CB THR A 20 3.969 -7.265 -6.712 1.00 0.00 C ATOM 311 OG1 THR A 20 5.075 -7.204 -7.622 1.00 0.00 O ATOM 312 CG2 THR A 20 2.669 -7.410 -7.489 1.00 0.00 C ATOM 0 H THR A 20 4.886 -4.946 -7.375 1.00 0.00 H new ATOM 0 HA THR A 20 2.959 -5.894 -5.392 1.00 0.00 H new ATOM 0 HB THR A 20 4.078 -8.133 -6.062 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.086 -8.011 -8.178 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.709 -8.311 -8.101 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.834 -7.482 -6.792 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.531 -6.541 -8.132 1.00 0.00 H new ATOM 320 N CYS A 21 4.564 -6.725 -3.613 1.00 0.00 N ATOM 321 CA CYS A 21 5.453 -6.925 -2.480 1.00 0.00 C ATOM 322 C CYS A 21 5.842 -8.391 -2.383 1.00 0.00 C ATOM 323 O CYS A 21 7.011 -8.734 -2.231 1.00 0.00 O ATOM 324 CB CYS A 21 4.769 -6.475 -1.192 1.00 0.00 C ATOM 325 SG CYS A 21 5.744 -6.756 0.318 1.00 0.00 S ATOM 0 H CYS A 21 3.615 -7.072 -3.471 1.00 0.00 H new ATOM 0 HA CYS A 21 6.354 -6.328 -2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.540 -5.412 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.818 -6.999 -1.098 1.00 0.00 H new ATOM 330 N GLY A 22 4.843 -9.249 -2.490 1.00 0.00 N ATOM 331 CA GLY A 22 5.075 -10.673 -2.427 1.00 0.00 C ATOM 332 C GLY A 22 3.826 -11.451 -2.765 1.00 0.00 C ATOM 333 O GLY A 22 2.917 -10.914 -3.406 1.00 0.00 O ATOM 0 H GLY A 22 3.867 -8.981 -2.620 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.872 -10.944 -3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.415 -10.944 -1.427 1.00 0.00 H new ATOM 337 N ILE A 23 3.769 -12.704 -2.332 1.00 0.00 N ATOM 338 CA ILE A 23 2.613 -13.550 -2.597 1.00 0.00 C ATOM 339 C ILE A 23 1.376 -12.986 -1.919 1.00 0.00 C ATOM 340 O ILE A 23 1.185 -13.141 -0.714 1.00 0.00 O ATOM 341 CB ILE A 23 2.828 -14.991 -2.108 1.00 0.00 C ATOM 342 CG1 ILE A 23 4.214 -15.500 -2.520 1.00 0.00 C ATOM 343 CG2 ILE A 23 1.737 -15.903 -2.659 1.00 0.00 C ATOM 344 CD1 ILE A 23 4.535 -16.886 -1.999 1.00 0.00 C ATOM 0 H ILE A 23 4.510 -13.157 -1.796 1.00 0.00 H new ATOM 0 HA ILE A 23 2.477 -13.566 -3.678 1.00 0.00 H new ATOM 0 HB ILE A 23 2.772 -15.000 -1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.280 -15.506 -3.608 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.969 -14.802 -2.159 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.901 -16.921 -2.305 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.763 -15.552 -2.318 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.766 -15.888 -3.749 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.531 -17.178 -2.331 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.502 -16.882 -0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.802 -17.597 -2.381 1.00 0.00 H new ATOM 356 N ARG A 24 0.555 -12.332 -2.721 1.00 0.00 N ATOM 357 CA ARG A 24 -0.686 -11.707 -2.269 1.00 0.00 C ATOM 358 C ARG A 24 -0.393 -10.478 -1.393 1.00 0.00 C ATOM 359 O ARG A 24 -1.176 -10.114 -0.511 1.00 0.00 O ATOM 360 CB ARG A 24 -1.571 -12.739 -1.547 1.00 0.00 C ATOM 361 CG ARG A 24 -2.978 -12.258 -1.224 1.00 0.00 C ATOM 362 CD ARG A 24 -3.893 -13.424 -0.881 1.00 0.00 C ATOM 363 NE ARG A 24 -3.248 -14.385 0.020 1.00 0.00 N ATOM 364 CZ ARG A 24 -3.830 -15.500 0.465 1.00 0.00 C ATOM 365 NH1 ARG A 24 -5.087 -15.780 0.131 1.00 0.00 N ATOM 366 NH2 ARG A 24 -3.150 -16.338 1.243 1.00 0.00 N ATOM 0 H ARG A 24 0.729 -12.216 -3.719 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.240 -11.351 -3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.641 -13.633 -2.166 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.080 -13.032 -0.619 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.944 -11.561 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.383 -11.713 -2.076 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.803 -13.045 -0.415 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.192 -13.932 -1.798 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.295 -14.189 0.325 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.610 -15.141 -0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.528 -16.634 0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.185 -16.128 1.498 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.593 -17.191 1.584 1.00 0.00 H new ATOM 380 N PHE A 25 0.723 -9.808 -1.682 1.00 0.00 N ATOM 381 CA PHE A 25 1.100 -8.589 -0.974 1.00 0.00 C ATOM 382 C PHE A 25 1.437 -7.528 -2.001 1.00 0.00 C ATOM 383 O PHE A 25 2.124 -7.808 -2.986 1.00 0.00 O ATOM 384 CB PHE A 25 2.317 -8.771 -0.054 1.00 0.00 C ATOM 385 CG PHE A 25 2.085 -9.593 1.186 1.00 0.00 C ATOM 386 CD1 PHE A 25 1.738 -10.930 1.106 1.00 0.00 C ATOM 387 CD2 PHE A 25 2.234 -9.021 2.439 1.00 0.00 C ATOM 388 CE1 PHE A 25 1.542 -11.680 2.249 1.00 0.00 C ATOM 389 CE2 PHE A 25 2.038 -9.764 3.586 1.00 0.00 C ATOM 390 CZ PHE A 25 1.692 -11.097 3.491 1.00 0.00 C ATOM 0 H PHE A 25 1.383 -10.093 -2.406 1.00 0.00 H new ATOM 0 HA PHE A 25 0.256 -8.306 -0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.118 -9.235 -0.630 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.671 -7.785 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.619 -11.393 0.138 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.507 -7.979 2.520 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.271 -12.723 2.171 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.155 -9.303 4.556 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.539 -11.682 4.386 1.00 0.00 H new ATOM 400 N LEU A 26 0.966 -6.323 -1.779 1.00 0.00 N ATOM 401 CA LEU A 26 1.230 -5.230 -2.698 1.00 0.00 C ATOM 402 C LEU A 26 1.970 -4.103 -2.002 1.00 0.00 C ATOM 403 O LEU A 26 1.811 -3.880 -0.804 1.00 0.00 O ATOM 404 CB LEU A 26 -0.061 -4.692 -3.326 1.00 0.00 C ATOM 405 CG LEU A 26 -0.732 -5.609 -4.356 1.00 0.00 C ATOM 406 CD1 LEU A 26 -1.534 -6.708 -3.676 1.00 0.00 C ATOM 407 CD2 LEU A 26 -1.616 -4.800 -5.289 1.00 0.00 C ATOM 0 H LEU A 26 0.397 -6.070 -0.971 1.00 0.00 H new ATOM 0 HA LEU A 26 1.857 -5.629 -3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.775 -4.490 -2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.160 -3.738 -3.805 1.00 0.00 H new ATOM 0 HG LEU A 26 0.052 -6.085 -4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.998 -7.341 -4.432 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.871 -7.311 -3.055 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.309 -6.261 -3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.085 -5.465 -6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.388 -4.293 -4.710 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.011 -4.061 -5.814 1.00 0.00 H new ATOM 419 N TYR A 27 2.769 -3.394 -2.772 1.00 0.00 N ATOM 420 CA TYR A 27 3.536 -2.271 -2.268 1.00 0.00 C ATOM 421 C TYR A 27 2.797 -0.988 -2.631 1.00 0.00 C ATOM 422 O TYR A 27 2.644 -0.679 -3.823 1.00 0.00 O ATOM 423 CB TYR A 27 4.937 -2.284 -2.891 1.00 0.00 C ATOM 424 CG TYR A 27 5.997 -1.607 -2.054 1.00 0.00 C ATOM 425 CD1 TYR A 27 6.153 -1.924 -0.712 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.846 -0.659 -2.608 1.00 0.00 C ATOM 427 CE1 TYR A 27 7.124 -1.314 0.057 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.821 -0.044 -1.845 1.00 0.00 C ATOM 429 CZ TYR A 27 7.955 -0.375 -0.513 1.00 0.00 C ATOM 430 OH TYR A 27 8.919 0.239 0.252 1.00 0.00 O ATOM 0 H TYR A 27 2.906 -3.579 -3.766 1.00 0.00 H new ATOM 0 HA TYR A 27 3.645 -2.335 -1.185 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.234 -3.318 -3.066 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.893 -1.796 -3.865 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.504 -2.660 -0.262 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.743 -0.398 -3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.231 -1.572 1.100 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.474 0.692 -2.290 1.00 0.00 H new ATOM 0 HH TYR A 27 9.420 0.874 -0.301 1.00 0.00 H new ATOM 440 N CYS A 28 2.311 -0.263 -1.622 1.00 0.00 N ATOM 441 CA CYS A 28 1.552 0.966 -1.868 1.00 0.00 C ATOM 442 C CYS A 28 2.003 2.115 -0.973 1.00 0.00 C ATOM 443 O CYS A 28 2.622 1.910 0.069 1.00 0.00 O ATOM 444 CB CYS A 28 0.055 0.752 -1.612 1.00 0.00 C ATOM 445 SG CYS A 28 -0.610 -0.868 -2.116 1.00 0.00 S ATOM 0 H CYS A 28 2.427 -0.501 -0.637 1.00 0.00 H new ATOM 0 HA CYS A 28 1.736 1.220 -2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.136 0.887 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.499 1.531 -2.136 1.00 0.00 H new ATOM 450 N CYS A 29 1.627 3.320 -1.381 1.00 0.00 N ATOM 451 CA CYS A 29 1.912 4.537 -0.628 1.00 0.00 C ATOM 452 C CYS A 29 0.600 5.218 -0.259 1.00 0.00 C ATOM 453 O CYS A 29 -0.245 5.458 -1.128 1.00 0.00 O ATOM 454 CB CYS A 29 2.781 5.510 -1.431 1.00 0.00 C ATOM 455 SG CYS A 29 4.579 5.352 -1.166 1.00 0.00 S ATOM 0 H CYS A 29 1.113 3.483 -2.247 1.00 0.00 H new ATOM 0 HA CYS A 29 2.463 4.258 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.573 5.367 -2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.482 6.528 -1.182 1.00 0.00 H new ATOM 0 HG CYS A 29 5.204 6.224 -1.900 1.00 0.00 H new