USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 80:sc= -0.277 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= 0.193 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.51 K(o=-11,f=-17!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -7.93! C(o=-11!,f=-17!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= -1.01 USER MOD Single : A 29 TYR OH : rot 30:sc= 1.2 USER MOD Single : A 30 THR OG1 : rot 75:sc= 0.59 USER MOD Single : A 32 HIS : no HD1:sc= -0.578 K(o=-0.58,f=-0.021) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -22:sc= 0.732 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.630 -6.348 0.722 1.00 0.00 N ATOM 103 CA LYS A 11 -6.263 -5.088 0.353 1.00 0.00 C ATOM 104 C LYS A 11 -6.537 -5.035 -1.147 1.00 0.00 C ATOM 105 O LYS A 11 -5.797 -5.595 -1.957 1.00 0.00 O ATOM 106 CB LYS A 11 -5.377 -3.909 0.762 1.00 0.00 C ATOM 107 CG LYS A 11 -4.953 -3.943 2.220 1.00 0.00 C ATOM 108 CD LYS A 11 -5.988 -3.285 3.117 1.00 0.00 C ATOM 109 CE LYS A 11 -5.460 -3.093 4.530 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.551 -4.345 5.331 1.00 0.00 N ATOM 0 HA LYS A 11 -7.214 -5.020 0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.486 -3.900 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.912 -2.979 0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.804 -4.977 2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.996 -3.434 2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.272 -2.319 2.699 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.889 -3.897 3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.422 -2.763 4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.025 -2.303 5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.181 -4.173 6.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.545 -4.646 5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.991 -5.092 4.873 1.00 0.00 H new ATOM 124 N PRO A 12 -7.623 -4.347 -1.527 1.00 0.00 N ATOM 125 CA PRO A 12 -8.018 -4.203 -2.932 1.00 0.00 C ATOM 126 C PRO A 12 -7.059 -3.314 -3.716 1.00 0.00 C ATOM 127 O PRO A 12 -6.894 -3.476 -4.925 1.00 0.00 O ATOM 128 CB PRO A 12 -9.401 -3.554 -2.847 1.00 0.00 C ATOM 129 CG PRO A 12 -9.402 -2.834 -1.543 1.00 0.00 C ATOM 130 CD PRO A 12 -8.549 -3.655 -0.616 1.00 0.00 C ATOM 0 HA PRO A 12 -8.012 -5.158 -3.457 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.568 -2.869 -3.678 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.193 -4.302 -2.887 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.001 -1.827 -1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.415 -2.733 -1.154 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.016 -3.029 0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.147 -4.360 -0.039 1.00 0.00 H new ATOM 138 N TYR A 13 -6.428 -2.374 -3.020 1.00 0.00 N ATOM 139 CA TYR A 13 -5.487 -1.457 -3.651 1.00 0.00 C ATOM 140 C TYR A 13 -4.064 -1.720 -3.169 1.00 0.00 C ATOM 141 O TYR A 13 -3.844 -2.090 -2.015 1.00 0.00 O ATOM 142 CB TYR A 13 -5.878 -0.008 -3.356 1.00 0.00 C ATOM 143 CG TYR A 13 -7.260 0.358 -3.848 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.506 0.564 -5.200 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.321 0.496 -2.961 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.767 0.900 -5.653 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.585 0.830 -3.405 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.804 1.031 -4.752 1.00 0.00 C ATOM 149 OH TYR A 13 -11.061 1.364 -5.200 1.00 0.00 O ATOM 0 H TYR A 13 -6.552 -2.228 -2.018 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.523 -1.624 -4.728 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.828 0.161 -2.280 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.149 0.658 -3.818 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.698 0.460 -5.909 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.154 0.339 -1.906 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.940 1.059 -6.707 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.398 0.933 -2.701 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.677 1.415 -4.439 1.00 0.00 H new ATOM 159 N LYS A 14 -3.098 -1.525 -4.061 1.00 0.00 N ATOM 160 CA LYS A 14 -1.695 -1.738 -3.728 1.00 0.00 C ATOM 161 C LYS A 14 -0.835 -0.585 -4.235 1.00 0.00 C ATOM 162 O LYS A 14 -1.131 0.018 -5.268 1.00 0.00 O ATOM 163 CB LYS A 14 -1.202 -3.057 -4.327 1.00 0.00 C ATOM 164 CG LYS A 14 0.225 -3.405 -3.941 1.00 0.00 C ATOM 165 CD LYS A 14 0.571 -4.836 -4.317 1.00 0.00 C ATOM 166 CE LYS A 14 2.075 -5.063 -4.322 1.00 0.00 C ATOM 167 NZ LYS A 14 2.674 -4.782 -5.657 1.00 0.00 N ATOM 0 H LYS A 14 -3.262 -1.220 -5.020 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.608 -1.784 -2.642 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.863 -3.862 -4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.272 -3.002 -5.413 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.914 -2.721 -4.436 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.356 -3.268 -2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.101 -5.522 -3.613 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.164 -5.063 -5.303 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.541 -4.423 -3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.288 -6.094 -4.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.700 -4.948 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.247 -5.410 -6.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.493 -3.791 -5.917 1.00 0.00 H new ATOM 181 N CYS A 15 0.233 -0.283 -3.504 1.00 0.00 N ATOM 182 CA CYS A 15 1.137 0.797 -3.880 1.00 0.00 C ATOM 183 C CYS A 15 2.094 0.348 -4.980 1.00 0.00 C ATOM 184 O CYS A 15 2.285 -0.848 -5.199 1.00 0.00 O ATOM 185 CB CYS A 15 1.931 1.273 -2.661 1.00 0.00 C ATOM 186 SG CYS A 15 2.911 2.780 -2.954 1.00 0.00 S ATOM 0 H CYS A 15 0.493 -0.772 -2.647 1.00 0.00 H new ATOM 0 HA CYS A 15 0.537 1.624 -4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.239 1.457 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.600 0.474 -2.342 1.00 0.00 H new ATOM 0 HG CYS A 15 2.137 3.822 -2.880 1.00 0.00 H new ATOM 191 N GLU A 16 2.693 1.315 -5.668 1.00 0.00 N ATOM 192 CA GLU A 16 3.629 1.018 -6.745 1.00 0.00 C ATOM 193 C GLU A 16 5.057 1.366 -6.336 1.00 0.00 C ATOM 194 O GLU A 16 6.019 0.827 -6.883 1.00 0.00 O ATOM 195 CB GLU A 16 3.247 1.791 -8.010 1.00 0.00 C ATOM 196 CG GLU A 16 1.935 1.337 -8.628 1.00 0.00 C ATOM 197 CD GLU A 16 2.090 0.087 -9.473 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.862 -0.809 -9.070 1.00 0.00 O ATOM 199 OE2 GLU A 16 1.440 0.005 -10.536 1.00 0.00 O ATOM 0 H GLU A 16 2.547 2.310 -5.498 1.00 0.00 H new ATOM 0 HA GLU A 16 3.578 -0.051 -6.951 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.178 2.852 -7.770 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.043 1.682 -8.747 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.211 1.148 -7.836 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.531 2.140 -9.244 1.00 0.00 H new ATOM 206 N GLU A 17 5.187 2.270 -5.370 1.00 0.00 N ATOM 207 CA GLU A 17 6.497 2.690 -4.889 1.00 0.00 C ATOM 208 C GLU A 17 7.138 1.600 -4.033 1.00 0.00 C ATOM 209 O GLU A 17 8.319 1.287 -4.188 1.00 0.00 O ATOM 210 CB GLU A 17 6.378 3.984 -4.080 1.00 0.00 C ATOM 211 CG GLU A 17 6.288 5.233 -4.941 1.00 0.00 C ATOM 212 CD GLU A 17 5.047 5.253 -5.812 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.984 5.685 -5.320 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.139 4.836 -6.986 1.00 0.00 O ATOM 0 H GLU A 17 4.401 2.725 -4.906 1.00 0.00 H new ATOM 0 HA GLU A 17 7.133 2.869 -5.756 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.494 3.926 -3.445 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.240 4.070 -3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.291 6.114 -4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.173 5.298 -5.574 1.00 0.00 H new ATOM 221 N CYS A 18 6.350 1.027 -3.130 1.00 0.00 N ATOM 222 CA CYS A 18 6.839 -0.027 -2.249 1.00 0.00 C ATOM 223 C CYS A 18 6.008 -1.297 -2.407 1.00 0.00 C ATOM 224 O CYS A 18 6.531 -2.408 -2.331 1.00 0.00 O ATOM 225 CB CYS A 18 6.803 0.440 -0.792 1.00 0.00 C ATOM 226 SG CYS A 18 5.164 1.008 -0.234 1.00 0.00 S ATOM 0 H CYS A 18 5.371 1.274 -2.989 1.00 0.00 H new ATOM 0 HA CYS A 18 7.869 -0.250 -2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.130 -0.379 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.520 1.251 -0.664 1.00 0.00 H new ATOM 0 HG CYS A 18 4.547 1.588 -1.220 1.00 0.00 H new ATOM 231 N GLY A 19 4.708 -1.124 -2.629 1.00 0.00 N ATOM 232 CA GLY A 19 3.826 -2.264 -2.795 1.00 0.00 C ATOM 233 C GLY A 19 2.863 -2.426 -1.635 1.00 0.00 C ATOM 234 O GLY A 19 2.184 -3.446 -1.520 1.00 0.00 O ATOM 0 H GLY A 19 4.251 -0.215 -2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.260 -2.150 -3.720 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.423 -3.170 -2.896 1.00 0.00 H new ATOM 238 N LYS A 20 2.804 -1.418 -0.772 1.00 0.00 N ATOM 239 CA LYS A 20 1.919 -1.452 0.386 1.00 0.00 C ATOM 240 C LYS A 20 0.476 -1.707 -0.040 1.00 0.00 C ATOM 241 O LYS A 20 0.182 -1.831 -1.228 1.00 0.00 O ATOM 242 CB LYS A 20 2.007 -0.135 1.160 1.00 0.00 C ATOM 243 CG LYS A 20 3.150 -0.093 2.161 1.00 0.00 C ATOM 244 CD LYS A 20 2.763 -0.749 3.476 1.00 0.00 C ATOM 245 CE LYS A 20 3.838 -0.552 4.534 1.00 0.00 C ATOM 246 NZ LYS A 20 4.911 -1.580 4.432 1.00 0.00 N ATOM 0 H LYS A 20 3.359 -0.566 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 20 2.239 -2.269 1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.125 0.686 0.452 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.067 0.031 1.687 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.020 -0.599 1.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.440 0.942 2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.821 -0.329 3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.598 -1.815 3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.275 0.441 4.427 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.385 -0.596 5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.624 -1.412 5.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.498 -2.526 4.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.360 -1.521 3.496 1.00 0.00 H new ATOM 260 N GLY A 21 -0.421 -1.783 0.939 1.00 0.00 N ATOM 261 CA GLY A 21 -1.821 -2.021 0.644 1.00 0.00 C ATOM 262 C GLY A 21 -2.739 -1.055 1.368 1.00 0.00 C ATOM 263 O GLY A 21 -2.444 -0.625 2.483 1.00 0.00 O ATOM 0 H GLY A 21 -0.203 -1.684 1.930 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.982 -1.935 -0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.080 -3.042 0.924 1.00 0.00 H new ATOM 267 N PHE A 22 -3.854 -0.712 0.732 1.00 0.00 N ATOM 268 CA PHE A 22 -4.816 0.212 1.321 1.00 0.00 C ATOM 269 C PHE A 22 -6.244 -0.194 0.971 1.00 0.00 C ATOM 270 O PHE A 22 -6.550 -0.496 -0.183 1.00 0.00 O ATOM 271 CB PHE A 22 -4.547 1.639 0.837 1.00 0.00 C ATOM 272 CG PHE A 22 -3.181 2.147 1.200 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.070 1.779 0.458 1.00 0.00 C ATOM 274 CD2 PHE A 22 -3.007 2.992 2.284 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.812 2.245 0.789 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.751 3.462 2.620 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.652 3.087 1.872 1.00 0.00 C ATOM 0 H PHE A 22 -4.114 -1.060 -0.191 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.701 0.175 2.404 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.663 1.675 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.298 2.306 1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.189 1.120 -0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.863 3.287 2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.045 1.951 0.201 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.629 4.122 3.466 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.330 3.451 2.134 1.00 0.00 H new ATOM 287 N ILE A 23 -7.114 -0.200 1.975 1.00 0.00 N ATOM 288 CA ILE A 23 -8.510 -0.569 1.774 1.00 0.00 C ATOM 289 C ILE A 23 -9.205 0.404 0.827 1.00 0.00 C ATOM 290 O ILE A 23 -10.123 0.027 0.098 1.00 0.00 O ATOM 291 CB ILE A 23 -9.280 -0.608 3.107 1.00 0.00 C ATOM 292 CG1 ILE A 23 -9.130 0.723 3.847 1.00 0.00 C ATOM 293 CG2 ILE A 23 -8.785 -1.758 3.971 1.00 0.00 C ATOM 294 CD1 ILE A 23 -10.202 1.732 3.500 1.00 0.00 C ATOM 0 H ILE A 23 -6.877 0.046 2.936 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.512 -1.566 1.333 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.337 -0.767 2.894 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.152 0.537 4.921 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.153 1.149 3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.339 -1.772 4.910 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.938 -2.700 3.445 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.723 -1.626 4.178 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.032 2.651 4.061 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.167 1.948 2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.181 1.326 3.756 1.00 0.00 H new ATOM 306 N CYS A 24 -8.759 1.655 0.841 1.00 0.00 N ATOM 307 CA CYS A 24 -9.337 2.683 -0.017 1.00 0.00 C ATOM 308 C CYS A 24 -8.245 3.463 -0.742 1.00 0.00 C ATOM 309 O CYS A 24 -7.061 3.326 -0.433 1.00 0.00 O ATOM 310 CB CYS A 24 -10.202 3.638 0.807 1.00 0.00 C ATOM 311 SG CYS A 24 -11.935 3.138 0.937 1.00 0.00 S ATOM 0 H CYS A 24 -7.999 1.982 1.437 1.00 0.00 H new ATOM 0 HA CYS A 24 -9.962 2.190 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.782 3.718 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.154 4.631 0.361 1.00 0.00 H new ATOM 0 HG CYS A 24 -12.585 4.006 1.654 1.00 0.00 H new ATOM 317 N ARG A 25 -8.651 4.280 -1.708 1.00 0.00 N ATOM 318 CA ARG A 25 -7.707 5.080 -2.479 1.00 0.00 C ATOM 319 C ARG A 25 -7.243 6.294 -1.680 1.00 0.00 C ATOM 320 O ARG A 25 -6.044 6.539 -1.545 1.00 0.00 O ATOM 321 CB ARG A 25 -8.345 5.535 -3.793 1.00 0.00 C ATOM 322 CG ARG A 25 -8.734 4.387 -4.711 1.00 0.00 C ATOM 323 CD ARG A 25 -9.917 4.755 -5.592 1.00 0.00 C ATOM 324 NE ARG A 25 -9.603 5.856 -6.499 1.00 0.00 N ATOM 325 CZ ARG A 25 -10.385 6.222 -7.509 1.00 0.00 C ATOM 326 NH1 ARG A 25 -11.522 5.580 -7.738 1.00 0.00 N ATOM 327 NH2 ARG A 25 -10.031 7.234 -8.290 1.00 0.00 N ATOM 0 H ARG A 25 -9.627 4.405 -1.975 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.839 4.459 -2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.232 6.128 -3.570 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.649 6.189 -4.318 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.884 4.116 -5.337 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.983 3.510 -4.113 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.222 3.884 -6.172 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.764 5.033 -4.964 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.736 6.372 -6.349 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.799 4.803 -7.138 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.120 5.863 -8.514 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.158 7.732 -8.115 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.632 7.514 -9.065 1.00 0.00 H new ATOM 341 N ARG A 26 -8.200 7.049 -1.152 1.00 0.00 N ATOM 342 CA ARG A 26 -7.890 8.238 -0.367 1.00 0.00 C ATOM 343 C ARG A 26 -6.616 8.034 0.448 1.00 0.00 C ATOM 344 O ARG A 26 -5.696 8.851 0.395 1.00 0.00 O ATOM 345 CB ARG A 26 -9.055 8.580 0.564 1.00 0.00 C ATOM 346 CG ARG A 26 -10.238 9.213 -0.149 1.00 0.00 C ATOM 347 CD ARG A 26 -11.197 8.160 -0.681 1.00 0.00 C ATOM 348 NE ARG A 26 -12.547 8.688 -0.859 1.00 0.00 N ATOM 349 CZ ARG A 26 -13.623 7.922 -1.001 1.00 0.00 C ATOM 350 NH1 ARG A 26 -13.508 6.602 -0.986 1.00 0.00 N ATOM 351 NH2 ARG A 26 -14.818 8.478 -1.159 1.00 0.00 N ATOM 0 H ARG A 26 -9.197 6.859 -1.253 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.731 9.067 -1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.388 7.671 1.065 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.702 9.260 1.339 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.767 9.874 0.538 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.880 9.830 -0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.827 7.782 -1.634 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.226 7.315 0.007 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.670 9.700 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.591 6.171 -0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.336 6.017 -1.095 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -14.910 9.494 -1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -15.644 7.889 -1.268 1.00 0.00 H new ATOM 365 N ASP A 27 -6.571 6.941 1.201 1.00 0.00 N ATOM 366 CA ASP A 27 -5.410 6.629 2.027 1.00 0.00 C ATOM 367 C ASP A 27 -4.177 6.385 1.162 1.00 0.00 C ATOM 368 O ASP A 27 -3.072 6.806 1.506 1.00 0.00 O ATOM 369 CB ASP A 27 -5.690 5.402 2.895 1.00 0.00 C ATOM 370 CG ASP A 27 -4.896 5.412 4.187 1.00 0.00 C ATOM 371 OD1 ASP A 27 -4.600 6.515 4.692 1.00 0.00 O ATOM 372 OD2 ASP A 27 -4.572 4.318 4.693 1.00 0.00 O ATOM 0 H ASP A 27 -7.325 6.256 1.257 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.215 7.485 2.673 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.754 5.360 3.127 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.450 4.500 2.332 1.00 0.00 H new ATOM 377 N LEU A 28 -4.374 5.702 0.040 1.00 0.00 N ATOM 378 CA LEU A 28 -3.278 5.401 -0.874 1.00 0.00 C ATOM 379 C LEU A 28 -2.630 6.682 -1.389 1.00 0.00 C ATOM 380 O LEU A 28 -1.447 6.929 -1.155 1.00 0.00 O ATOM 381 CB LEU A 28 -3.784 4.563 -2.050 1.00 0.00 C ATOM 382 CG LEU A 28 -2.810 4.384 -3.215 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.543 3.683 -2.748 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.467 3.604 -4.344 1.00 0.00 C ATOM 0 H LEU A 28 -5.282 5.346 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.527 4.831 -0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.057 3.576 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.696 5.023 -2.432 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.538 5.370 -3.591 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.861 3.564 -3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.062 4.280 -1.973 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.797 2.702 -2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.759 3.486 -5.165 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.768 2.622 -3.980 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.345 4.145 -4.697 1.00 0.00 H new ATOM 396 N TYR A 29 -3.414 7.495 -2.089 1.00 0.00 N ATOM 397 CA TYR A 29 -2.917 8.751 -2.637 1.00 0.00 C ATOM 398 C TYR A 29 -2.056 9.488 -1.616 1.00 0.00 C ATOM 399 O TYR A 29 -0.987 10.006 -1.944 1.00 0.00 O ATOM 400 CB TYR A 29 -4.084 9.639 -3.072 1.00 0.00 C ATOM 401 CG TYR A 29 -4.959 9.011 -4.133 1.00 0.00 C ATOM 402 CD1 TYR A 29 -4.402 8.407 -5.254 1.00 0.00 C ATOM 403 CD2 TYR A 29 -6.344 9.021 -4.015 1.00 0.00 C ATOM 404 CE1 TYR A 29 -5.198 7.833 -6.226 1.00 0.00 C ATOM 405 CE2 TYR A 29 -7.148 8.448 -4.981 1.00 0.00 C ATOM 406 CZ TYR A 29 -6.570 7.856 -6.085 1.00 0.00 C ATOM 407 OH TYR A 29 -7.367 7.284 -7.051 1.00 0.00 O ATOM 0 H TYR A 29 -4.396 7.306 -2.290 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.301 8.520 -3.506 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.695 9.874 -2.201 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.691 10.583 -3.449 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.328 8.386 -5.367 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.800 9.485 -3.153 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.749 7.369 -7.092 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -8.222 8.463 -4.873 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.888 6.540 -7.472 1.00 0.00 H new ATOM 417 N THR A 30 -2.529 9.532 -0.374 1.00 0.00 N ATOM 418 CA THR A 30 -1.804 10.205 0.696 1.00 0.00 C ATOM 419 C THR A 30 -0.450 9.550 0.941 1.00 0.00 C ATOM 420 O THR A 30 0.565 10.233 1.081 1.00 0.00 O ATOM 421 CB THR A 30 -2.609 10.199 2.010 1.00 0.00 C ATOM 422 OG1 THR A 30 -3.912 10.750 1.788 1.00 0.00 O ATOM 423 CG2 THR A 30 -1.892 10.998 3.088 1.00 0.00 C ATOM 0 H THR A 30 -3.411 9.109 -0.085 1.00 0.00 H new ATOM 0 HA THR A 30 -1.653 11.236 0.375 1.00 0.00 H new ATOM 0 HB THR A 30 -2.704 9.167 2.348 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.466 10.098 1.310 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.479 10.979 4.006 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.912 10.559 3.275 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.770 12.029 2.756 1.00 0.00 H new ATOM 431 N HIS A 31 -0.441 8.222 0.990 1.00 0.00 N ATOM 432 CA HIS A 31 0.791 7.474 1.216 1.00 0.00 C ATOM 433 C HIS A 31 1.912 7.988 0.317 1.00 0.00 C ATOM 434 O HIS A 31 3.028 8.229 0.777 1.00 0.00 O ATOM 435 CB HIS A 31 0.561 5.983 0.963 1.00 0.00 C ATOM 436 CG HIS A 31 1.821 5.173 0.971 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.753 5.241 1.985 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.300 4.272 0.082 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.751 4.418 1.718 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.501 3.818 0.569 1.00 0.00 N ATOM 0 H HIS A 31 -1.272 7.642 0.876 1.00 0.00 H new ATOM 0 HA HIS A 31 1.088 7.617 2.255 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.116 5.594 1.723 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.065 5.858 0.001 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.826 3.967 -0.839 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.624 4.262 2.335 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.102 3.129 0.117 1.00 0.00 H new ATOM 448 N HIS A 32 1.606 8.152 -0.966 1.00 0.00 N ATOM 449 CA HIS A 32 2.588 8.637 -1.929 1.00 0.00 C ATOM 450 C HIS A 32 3.435 9.754 -1.326 1.00 0.00 C ATOM 451 O HIS A 32 4.568 9.984 -1.749 1.00 0.00 O ATOM 452 CB HIS A 32 1.890 9.137 -3.194 1.00 0.00 C ATOM 453 CG HIS A 32 2.800 9.245 -4.378 1.00 0.00 C ATOM 454 ND1 HIS A 32 2.643 10.198 -5.363 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.883 8.515 -4.732 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.590 10.047 -6.272 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.356 9.033 -5.913 1.00 0.00 N ATOM 0 H HIS A 32 0.687 7.956 -1.363 1.00 0.00 H new ATOM 0 HA HIS A 32 3.245 7.807 -2.190 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.070 8.462 -3.437 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.450 10.114 -2.994 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.298 7.680 -4.187 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.716 10.651 -7.159 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.167 8.690 -6.429 1.00 0.00 H new ATOM 465 N MET A 33 2.877 10.444 -0.337 1.00 0.00 N ATOM 466 CA MET A 33 3.582 11.537 0.324 1.00 0.00 C ATOM 467 C MET A 33 4.904 11.054 0.912 1.00 0.00 C ATOM 468 O MET A 33 5.956 11.643 0.667 1.00 0.00 O ATOM 469 CB MET A 33 2.710 12.142 1.425 1.00 0.00 C ATOM 470 CG MET A 33 1.619 13.061 0.901 1.00 0.00 C ATOM 471 SD MET A 33 0.903 12.477 -0.647 1.00 0.00 S ATOM 472 CE MET A 33 0.262 14.007 -1.322 1.00 0.00 C ATOM 0 H MET A 33 1.940 10.266 0.024 1.00 0.00 H new ATOM 0 HA MET A 33 3.795 12.303 -0.422 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.251 11.336 1.997 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.344 12.700 2.114 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.832 13.149 1.650 1.00 0.00 H new ATOM 0 HG3 MET A 33 2.031 14.059 0.753 1.00 0.00 H new ATOM 0 HE1 MET A 33 -0.213 13.810 -2.283 1.00 0.00 H new ATOM 0 HE2 MET A 33 -0.471 14.429 -0.635 1.00 0.00 H new ATOM 0 HE3 MET A 33 1.080 14.715 -1.460 1.00 0.00 H new ATOM 482 N VAL A 34 4.842 9.978 1.691 1.00 0.00 N ATOM 483 CA VAL A 34 6.034 9.415 2.314 1.00 0.00 C ATOM 484 C VAL A 34 7.026 8.930 1.263 1.00 0.00 C ATOM 485 O VAL A 34 8.170 8.599 1.580 1.00 0.00 O ATOM 486 CB VAL A 34 5.679 8.243 3.248 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.896 8.740 4.454 1.00 0.00 C ATOM 488 CG2 VAL A 34 4.894 7.180 2.494 1.00 0.00 C ATOM 0 H VAL A 34 3.979 9.479 1.905 1.00 0.00 H new ATOM 0 HA VAL A 34 6.491 10.212 2.901 1.00 0.00 H new ATOM 0 HB VAL A 34 6.605 7.793 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.654 7.898 5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.498 9.462 5.006 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.975 9.216 4.119 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.652 6.359 3.169 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.973 7.615 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.494 6.803 1.666 1.00 0.00 H new ATOM 498 N HIS A 35 6.582 8.892 0.011 1.00 0.00 N ATOM 499 CA HIS A 35 7.433 8.448 -1.088 1.00 0.00 C ATOM 500 C HIS A 35 8.059 9.640 -1.806 1.00 0.00 C ATOM 501 O HIS A 35 9.164 9.546 -2.342 1.00 0.00 O ATOM 502 CB HIS A 35 6.625 7.609 -2.079 1.00 0.00 C ATOM 503 CG HIS A 35 6.523 6.164 -1.696 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.617 5.394 -1.365 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.446 5.351 -1.590 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.219 4.169 -1.074 1.00 0.00 C ATOM 507 NE2 HIS A 35 5.905 4.116 -1.203 1.00 0.00 N ATOM 0 H HIS A 35 5.639 9.163 -0.268 1.00 0.00 H new ATOM 0 HA HIS A 35 8.233 7.836 -0.671 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.621 8.026 -2.162 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.084 7.684 -3.065 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.583 5.720 -1.348 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.417 5.623 -1.775 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.859 3.350 -0.780 1.00 0.00 H new ATOM 515 N THR A 36 7.346 10.762 -1.813 1.00 0.00 N ATOM 516 CA THR A 36 7.831 11.972 -2.465 1.00 0.00 C ATOM 517 C THR A 36 8.839 12.704 -1.587 1.00 0.00 C ATOM 518 O THR A 36 9.757 13.352 -2.088 1.00 0.00 O ATOM 519 CB THR A 36 6.673 12.929 -2.806 1.00 0.00 C ATOM 520 OG1 THR A 36 6.019 13.354 -1.605 1.00 0.00 O ATOM 521 CG2 THR A 36 5.666 12.254 -3.726 1.00 0.00 C ATOM 0 H THR A 36 6.430 10.858 -1.374 1.00 0.00 H new ATOM 0 HA THR A 36 8.318 11.660 -3.389 1.00 0.00 H new ATOM 0 HB THR A 36 7.087 13.796 -3.320 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.197 12.709 -0.889 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.858 12.949 -3.953 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.160 11.958 -4.651 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.258 11.371 -3.234 1.00 0.00 H new