USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 201 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 -19:sc= -1.95 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.461 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.14 X(o=-8.2,f=-8.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.58! C(o=-8.2!,f=-9.9!) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= 0.356 (180deg=-0.336) USER MOD Single : A 16 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.336 K(o=-0.34,f=-1) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 30 SER OG : rot -21:sc= 0.226! USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.999 -4.968 -3.208 1.00 0.00 N ATOM 122 CA PRO A 12 -9.279 -4.366 -4.515 1.00 0.00 C ATOM 123 C PRO A 12 -8.316 -3.232 -4.849 1.00 0.00 C ATOM 124 O PRO A 12 -8.210 -2.813 -6.002 1.00 0.00 O ATOM 125 CB PRO A 12 -10.704 -3.830 -4.361 1.00 0.00 C ATOM 126 CG PRO A 12 -10.865 -3.599 -2.898 1.00 0.00 C ATOM 127 CD PRO A 12 -10.044 -4.660 -2.218 1.00 0.00 C ATOM 0 HA PRO A 12 -9.165 -5.084 -5.327 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.843 -2.908 -4.925 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.438 -4.545 -4.732 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.522 -2.602 -2.620 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.913 -3.669 -2.605 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.617 -4.300 -1.282 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.642 -5.539 -1.978 1.00 0.00 H new ATOM 135 N PHE A 13 -7.615 -2.739 -3.833 1.00 0.00 N ATOM 136 CA PHE A 13 -6.661 -1.652 -4.019 1.00 0.00 C ATOM 137 C PHE A 13 -5.230 -2.146 -3.827 1.00 0.00 C ATOM 138 O PHE A 13 -4.920 -2.821 -2.845 1.00 0.00 O ATOM 139 CB PHE A 13 -6.955 -0.513 -3.040 1.00 0.00 C ATOM 140 CG PHE A 13 -8.324 0.081 -3.207 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.561 1.050 -4.169 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.374 -0.327 -2.400 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.820 1.599 -4.326 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.635 0.218 -2.552 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.858 1.183 -3.515 1.00 0.00 C ATOM 0 H PHE A 13 -7.690 -3.075 -2.873 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.765 -1.281 -5.039 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.851 -0.884 -2.021 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.209 0.271 -3.172 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.752 1.380 -4.804 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.205 -1.079 -1.644 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.992 2.352 -5.081 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.446 -0.110 -1.918 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.842 1.611 -3.634 1.00 0.00 H new ATOM 155 N LYS A 14 -4.361 -1.805 -4.772 1.00 0.00 N ATOM 156 CA LYS A 14 -2.962 -2.211 -4.708 1.00 0.00 C ATOM 157 C LYS A 14 -2.045 -1.081 -5.165 1.00 0.00 C ATOM 158 O LYS A 14 -2.377 -0.332 -6.085 1.00 0.00 O ATOM 159 CB LYS A 14 -2.730 -3.451 -5.575 1.00 0.00 C ATOM 160 CG LYS A 14 -1.266 -3.717 -5.878 1.00 0.00 C ATOM 161 CD LYS A 14 -1.091 -4.947 -6.753 1.00 0.00 C ATOM 162 CE LYS A 14 -0.944 -6.209 -5.917 1.00 0.00 C ATOM 163 NZ LYS A 14 0.334 -6.222 -5.153 1.00 0.00 N ATOM 0 H LYS A 14 -4.601 -1.248 -5.592 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.726 -2.449 -3.671 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.152 -4.320 -5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.271 -3.334 -6.514 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.834 -2.850 -6.377 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.719 -3.853 -4.945 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.949 -5.047 -7.417 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.211 -4.823 -7.385 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.782 -6.285 -5.224 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.987 -7.083 -6.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.554 -7.196 -4.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.101 -5.859 -5.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.240 -5.621 -4.310 1.00 0.00 H new ATOM 177 N CYS A 15 -0.891 -0.963 -4.518 1.00 0.00 N ATOM 178 CA CYS A 15 0.075 0.075 -4.857 1.00 0.00 C ATOM 179 C CYS A 15 0.818 -0.273 -6.144 1.00 0.00 C ATOM 180 O CYS A 15 1.408 -1.347 -6.262 1.00 0.00 O ATOM 181 CB CYS A 15 1.073 0.266 -3.714 1.00 0.00 C ATOM 182 SG CYS A 15 2.039 1.807 -3.820 1.00 0.00 S ATOM 0 H CYS A 15 -0.601 -1.574 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.470 1.006 -5.013 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.532 0.253 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.760 -0.580 -3.700 1.00 0.00 H new ATOM 0 HG CYS A 15 1.997 2.263 -5.037 1.00 0.00 H new ATOM 187 N LYS A 16 0.784 0.642 -7.106 1.00 0.00 N ATOM 188 CA LYS A 16 1.455 0.435 -8.384 1.00 0.00 C ATOM 189 C LYS A 16 2.913 0.877 -8.311 1.00 0.00 C ATOM 190 O LYS A 16 3.570 1.048 -9.337 1.00 0.00 O ATOM 191 CB LYS A 16 0.732 1.203 -9.493 1.00 0.00 C ATOM 192 CG LYS A 16 -0.592 0.581 -9.901 1.00 0.00 C ATOM 193 CD LYS A 16 -1.574 1.632 -10.392 1.00 0.00 C ATOM 194 CE LYS A 16 -1.390 1.917 -11.874 1.00 0.00 C ATOM 195 NZ LYS A 16 -1.833 3.293 -12.233 1.00 0.00 N ATOM 0 H LYS A 16 0.298 1.535 -7.025 1.00 0.00 H new ATOM 0 HA LYS A 16 1.428 -0.631 -8.612 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.556 2.226 -9.160 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.381 1.260 -10.367 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.422 -0.155 -10.687 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.022 0.048 -9.053 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.594 1.292 -10.210 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.438 2.552 -9.824 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.340 1.792 -12.140 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.955 1.190 -12.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.692 3.449 -13.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.841 3.404 -12.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.276 3.988 -11.696 1.00 0.00 H new ATOM 209 N GLU A 17 3.411 1.060 -7.093 1.00 0.00 N ATOM 210 CA GLU A 17 4.792 1.481 -6.888 1.00 0.00 C ATOM 211 C GLU A 17 5.609 0.371 -6.234 1.00 0.00 C ATOM 212 O GLU A 17 6.716 0.058 -6.672 1.00 0.00 O ATOM 213 CB GLU A 17 4.841 2.743 -6.023 1.00 0.00 C ATOM 214 CG GLU A 17 4.452 4.008 -6.769 1.00 0.00 C ATOM 215 CD GLU A 17 5.521 4.463 -7.743 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.696 4.559 -7.332 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.182 4.722 -8.917 1.00 0.00 O ATOM 0 H GLU A 17 2.879 0.924 -6.233 1.00 0.00 H new ATOM 0 HA GLU A 17 5.226 1.700 -7.864 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.174 2.615 -5.170 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.849 2.861 -5.625 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.522 3.834 -7.311 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.258 4.804 -6.050 1.00 0.00 H new ATOM 224 N CYS A 18 5.055 -0.222 -5.181 1.00 0.00 N ATOM 225 CA CYS A 18 5.730 -1.296 -4.465 1.00 0.00 C ATOM 226 C CYS A 18 4.967 -2.610 -4.608 1.00 0.00 C ATOM 227 O CYS A 18 5.552 -3.652 -4.901 1.00 0.00 O ATOM 228 CB CYS A 18 5.876 -0.938 -2.984 1.00 0.00 C ATOM 229 SG CYS A 18 4.298 -0.575 -2.149 1.00 0.00 S ATOM 0 H CYS A 18 4.139 0.024 -4.805 1.00 0.00 H new ATOM 0 HA CYS A 18 6.721 -1.422 -4.901 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.367 -1.763 -2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.531 -0.071 -2.893 1.00 0.00 H new ATOM 0 HG CYS A 18 3.618 0.277 -2.857 1.00 0.00 H new ATOM 234 N GLY A 19 3.655 -2.552 -4.400 1.00 0.00 N ATOM 235 CA GLY A 19 2.833 -3.742 -4.511 1.00 0.00 C ATOM 236 C GLY A 19 2.046 -4.024 -3.246 1.00 0.00 C ATOM 237 O GLY A 19 1.639 -5.159 -2.999 1.00 0.00 O ATOM 0 H GLY A 19 3.147 -1.702 -4.157 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.143 -3.626 -5.346 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.468 -4.598 -4.739 1.00 0.00 H new ATOM 241 N LYS A 20 1.833 -2.988 -2.442 1.00 0.00 N ATOM 242 CA LYS A 20 1.091 -3.128 -1.194 1.00 0.00 C ATOM 243 C LYS A 20 -0.402 -3.285 -1.465 1.00 0.00 C ATOM 244 O LYS A 20 -0.963 -2.602 -2.321 1.00 0.00 O ATOM 245 CB LYS A 20 1.332 -1.914 -0.294 1.00 0.00 C ATOM 246 CG LYS A 20 0.672 -2.027 1.069 1.00 0.00 C ATOM 247 CD LYS A 20 1.480 -2.907 2.008 1.00 0.00 C ATOM 248 CE LYS A 20 0.761 -3.116 3.332 1.00 0.00 C ATOM 249 NZ LYS A 20 1.700 -3.517 4.416 1.00 0.00 N ATOM 0 H LYS A 20 2.164 -2.042 -2.632 1.00 0.00 H new ATOM 0 HA LYS A 20 1.447 -4.024 -0.687 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.405 -1.780 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.960 -1.021 -0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.562 -1.034 1.504 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.331 -2.439 0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.664 -3.872 1.536 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.453 -2.450 2.189 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.249 -2.197 3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.004 -3.883 3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.171 -3.650 5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.170 -4.408 4.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.416 -2.774 4.548 1.00 0.00 H new ATOM 263 N ALA A 21 -1.041 -4.188 -0.728 1.00 0.00 N ATOM 264 CA ALA A 21 -2.469 -4.432 -0.886 1.00 0.00 C ATOM 265 C ALA A 21 -3.269 -3.738 0.211 1.00 0.00 C ATOM 266 O ALA A 21 -2.853 -3.702 1.369 1.00 0.00 O ATOM 267 CB ALA A 21 -2.753 -5.927 -0.883 1.00 0.00 C ATOM 0 H ALA A 21 -0.592 -4.763 -0.015 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.779 -4.016 -1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.824 -6.094 -1.002 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.218 -6.401 -1.706 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.421 -6.359 0.061 1.00 0.00 H new ATOM 273 N PHE A 22 -4.419 -3.185 -0.161 1.00 0.00 N ATOM 274 CA PHE A 22 -5.277 -2.490 0.791 1.00 0.00 C ATOM 275 C PHE A 22 -6.716 -2.986 0.690 1.00 0.00 C ATOM 276 O PHE A 22 -7.017 -3.899 -0.080 1.00 0.00 O ATOM 277 CB PHE A 22 -5.228 -0.980 0.546 1.00 0.00 C ATOM 278 CG PHE A 22 -3.863 -0.478 0.173 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.395 -0.602 -1.125 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.046 0.119 1.121 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.139 -0.140 -1.472 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.790 0.583 0.779 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.336 0.452 -0.518 1.00 0.00 C ATOM 0 H PHE A 22 -4.778 -3.205 -1.116 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.908 -2.701 1.795 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.930 -0.726 -0.249 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.564 -0.463 1.445 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.019 -1.065 -1.875 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.395 0.223 2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.787 -0.242 -2.488 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.164 1.048 1.526 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.354 0.812 -0.786 1.00 0.00 H new ATOM 293 N ARG A 23 -7.601 -2.380 1.474 1.00 0.00 N ATOM 294 CA ARG A 23 -9.008 -2.761 1.475 1.00 0.00 C ATOM 295 C ARG A 23 -9.893 -1.577 1.095 1.00 0.00 C ATOM 296 O ARG A 23 -10.952 -1.750 0.494 1.00 0.00 O ATOM 297 CB ARG A 23 -9.414 -3.293 2.851 1.00 0.00 C ATOM 298 CG ARG A 23 -8.918 -4.703 3.129 1.00 0.00 C ATOM 299 CD ARG A 23 -7.540 -4.692 3.772 1.00 0.00 C ATOM 300 NE ARG A 23 -7.246 -5.948 4.456 1.00 0.00 N ATOM 301 CZ ARG A 23 -6.161 -6.145 5.197 1.00 0.00 C ATOM 302 NH1 ARG A 23 -5.272 -5.173 5.349 1.00 0.00 N ATOM 303 NH2 ARG A 23 -5.962 -7.317 5.788 1.00 0.00 N ATOM 0 H ARG A 23 -7.369 -1.623 2.117 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.145 -3.548 0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.027 -2.623 3.619 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.501 -3.277 2.931 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.622 -5.215 3.784 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.881 -5.267 2.197 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.785 -4.510 3.008 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.478 -3.869 4.484 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.910 -6.716 4.360 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.420 -4.271 4.896 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.440 -5.327 5.919 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.643 -8.068 5.674 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.128 -7.466 6.357 1.00 0.00 H new ATOM 317 N GLN A 24 -9.449 -0.376 1.452 1.00 0.00 N ATOM 318 CA GLN A 24 -10.201 0.836 1.149 1.00 0.00 C ATOM 319 C GLN A 24 -9.396 1.765 0.246 1.00 0.00 C ATOM 320 O GLN A 24 -8.169 1.805 0.316 1.00 0.00 O ATOM 321 CB GLN A 24 -10.579 1.563 2.441 1.00 0.00 C ATOM 322 CG GLN A 24 -11.428 0.726 3.384 1.00 0.00 C ATOM 323 CD GLN A 24 -11.361 1.214 4.818 1.00 0.00 C ATOM 324 OE1 GLN A 24 -11.712 2.356 5.114 1.00 0.00 O ATOM 325 NE2 GLN A 24 -10.908 0.348 5.717 1.00 0.00 N ATOM 0 H GLN A 24 -8.574 -0.216 1.951 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.111 0.547 0.623 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.668 1.866 2.958 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.121 2.475 2.190 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.464 0.744 3.046 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.096 -0.311 3.341 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.628 -0.589 5.427 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.840 0.620 6.698 1.00 0.00 H new ATOM 334 N ASN A 25 -10.097 2.510 -0.603 1.00 0.00 N ATOM 335 CA ASN A 25 -9.447 3.439 -1.521 1.00 0.00 C ATOM 336 C ASN A 25 -8.619 4.468 -0.758 1.00 0.00 C ATOM 337 O ASN A 25 -7.599 4.949 -1.253 1.00 0.00 O ATOM 338 CB ASN A 25 -10.490 4.147 -2.387 1.00 0.00 C ATOM 339 CG ASN A 25 -11.004 5.422 -1.747 1.00 0.00 C ATOM 340 OD1 ASN A 25 -10.352 6.465 -1.807 1.00 0.00 O ATOM 341 ND2 ASN A 25 -12.177 5.344 -1.130 1.00 0.00 N ATOM 0 H ASN A 25 -11.114 2.489 -0.674 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.779 2.867 -2.165 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.053 4.382 -3.358 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.326 3.472 -2.568 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.573 6.170 -0.681 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -12.682 4.458 -1.105 1.00 0.00 H new ATOM 348 N ILE A 26 -9.065 4.802 0.448 1.00 0.00 N ATOM 349 CA ILE A 26 -8.365 5.773 1.280 1.00 0.00 C ATOM 350 C ILE A 26 -6.992 5.254 1.693 1.00 0.00 C ATOM 351 O ILE A 26 -6.006 5.993 1.676 1.00 0.00 O ATOM 352 CB ILE A 26 -9.173 6.117 2.545 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.610 7.376 3.209 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.160 4.947 3.517 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.559 8.011 4.201 1.00 0.00 C ATOM 0 H ILE A 26 -9.908 4.414 0.871 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.245 6.675 0.679 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.206 6.312 2.257 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.680 7.124 3.718 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.363 8.105 2.437 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.735 5.206 4.406 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.603 4.073 3.040 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.132 4.723 3.803 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.095 8.898 4.632 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.480 8.295 3.693 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.787 7.299 4.994 1.00 0.00 H new ATOM 367 N HIS A 27 -6.934 3.979 2.062 1.00 0.00 N ATOM 368 CA HIS A 27 -5.680 3.359 2.477 1.00 0.00 C ATOM 369 C HIS A 27 -4.621 3.492 1.387 1.00 0.00 C ATOM 370 O HIS A 27 -3.486 3.889 1.654 1.00 0.00 O ATOM 371 CB HIS A 27 -5.902 1.884 2.812 1.00 0.00 C ATOM 372 CG HIS A 27 -6.270 1.644 4.244 1.00 0.00 C ATOM 373 ND1 HIS A 27 -5.451 0.976 5.130 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.376 1.989 4.944 1.00 0.00 C ATOM 375 CE1 HIS A 27 -6.038 0.919 6.312 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.208 1.527 6.226 1.00 0.00 N ATOM 0 H HIS A 27 -7.740 3.354 2.082 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.325 3.876 3.368 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.691 1.489 2.172 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.994 1.327 2.580 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.232 2.528 4.565 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.631 0.454 7.198 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.877 1.635 6.988 1.00 0.00 H new ATOM 384 N LEU A 28 -4.999 3.156 0.158 1.00 0.00 N ATOM 385 CA LEU A 28 -4.082 3.237 -0.973 1.00 0.00 C ATOM 386 C LEU A 28 -3.662 4.680 -1.233 1.00 0.00 C ATOM 387 O LEU A 28 -2.473 4.987 -1.309 1.00 0.00 O ATOM 388 CB LEU A 28 -4.734 2.650 -2.227 1.00 0.00 C ATOM 389 CG LEU A 28 -4.038 2.959 -3.553 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.683 2.271 -3.617 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.910 2.533 -4.725 1.00 0.00 C ATOM 0 H LEU A 28 -5.934 2.825 -0.080 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.192 2.658 -0.728 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.787 1.567 -2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.759 3.016 -2.284 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.880 4.036 -3.616 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.202 2.502 -4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.056 2.624 -2.798 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.818 1.193 -3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.399 2.761 -5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.100 1.461 -4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.857 3.072 -4.689 1.00 0.00 H new ATOM 403 N ALA A 29 -4.647 5.563 -1.365 1.00 0.00 N ATOM 404 CA ALA A 29 -4.380 6.974 -1.611 1.00 0.00 C ATOM 405 C ALA A 29 -3.612 7.598 -0.451 1.00 0.00 C ATOM 406 O ALA A 29 -2.987 8.648 -0.601 1.00 0.00 O ATOM 407 CB ALA A 29 -5.683 7.724 -1.848 1.00 0.00 C ATOM 0 H ALA A 29 -5.637 5.325 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.761 7.051 -2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.469 8.777 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.193 7.302 -2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.322 7.631 -0.970 1.00 0.00 H new ATOM 413 N SER A 30 -3.664 6.946 0.706 1.00 0.00 N ATOM 414 CA SER A 30 -2.976 7.439 1.893 1.00 0.00 C ATOM 415 C SER A 30 -1.593 6.809 2.021 1.00 0.00 C ATOM 416 O SER A 30 -0.758 7.268 2.802 1.00 0.00 O ATOM 417 CB SER A 30 -3.802 7.143 3.147 1.00 0.00 C ATOM 418 OG SER A 30 -3.047 7.379 4.322 1.00 0.00 O ATOM 0 H SER A 30 -4.176 6.075 0.847 1.00 0.00 H new ATOM 0 HA SER A 30 -2.856 8.518 1.791 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.695 7.767 3.154 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.138 6.106 3.129 1.00 0.00 H new ATOM 0 HG SER A 30 -2.091 7.350 4.108 1.00 0.00 H new ATOM 424 N HIS A 31 -1.357 5.753 1.249 1.00 0.00 N ATOM 425 CA HIS A 31 -0.074 5.058 1.274 1.00 0.00 C ATOM 426 C HIS A 31 0.840 5.564 0.163 1.00 0.00 C ATOM 427 O HIS A 31 1.982 5.951 0.412 1.00 0.00 O ATOM 428 CB HIS A 31 -0.284 3.551 1.131 1.00 0.00 C ATOM 429 CG HIS A 31 0.967 2.801 0.790 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.765 2.199 1.739 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.555 2.558 -0.404 1.00 0.00 C ATOM 432 CE1 HIS A 31 2.792 1.618 1.144 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.688 1.821 -0.157 1.00 0.00 N ATOM 0 H HIS A 31 -2.037 5.360 0.598 1.00 0.00 H new ATOM 0 HA HIS A 31 0.403 5.261 2.233 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.690 3.159 2.064 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.030 3.368 0.357 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.200 2.883 -1.371 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.582 1.071 1.637 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.343 1.485 -0.864 1.00 0.00 H new ATOM 441 N LEU A 32 0.331 5.558 -1.064 1.00 0.00 N ATOM 442 CA LEU A 32 1.101 6.016 -2.215 1.00 0.00 C ATOM 443 C LEU A 32 1.960 7.223 -1.850 1.00 0.00 C ATOM 444 O LEU A 32 3.007 7.457 -2.453 1.00 0.00 O ATOM 445 CB LEU A 32 0.166 6.373 -3.371 1.00 0.00 C ATOM 446 CG LEU A 32 -0.598 5.207 -4.001 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.892 5.696 -4.633 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.267 4.498 -5.032 1.00 0.00 C ATOM 0 H LEU A 32 -0.612 5.241 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 32 1.759 5.205 -2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.558 7.105 -3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.753 6.860 -4.150 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.849 4.495 -3.215 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.422 4.853 -5.076 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.518 6.157 -3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.665 6.429 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.293 3.671 -5.470 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.549 5.201 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.166 4.113 -4.550 1.00 0.00 H new ATOM 460 N ARG A 33 1.511 7.984 -0.858 1.00 0.00 N ATOM 461 CA ARG A 33 2.238 9.166 -0.411 1.00 0.00 C ATOM 462 C ARG A 33 3.689 8.821 -0.088 1.00 0.00 C ATOM 463 O ARG A 33 4.613 9.509 -0.525 1.00 0.00 O ATOM 464 CB ARG A 33 1.561 9.774 0.818 1.00 0.00 C ATOM 465 CG ARG A 33 1.453 8.813 1.991 1.00 0.00 C ATOM 466 CD ARG A 33 0.630 9.407 3.124 1.00 0.00 C ATOM 467 NE ARG A 33 -0.700 9.813 2.679 1.00 0.00 N ATOM 468 CZ ARG A 33 -1.604 10.368 3.479 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.323 10.582 4.756 1.00 0.00 N ATOM 470 NH2 ARG A 33 -2.794 10.711 3.000 1.00 0.00 N ATOM 0 H ARG A 33 0.646 7.803 -0.348 1.00 0.00 H new ATOM 0 HA ARG A 33 2.227 9.896 -1.220 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.120 10.656 1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.562 10.112 0.542 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.997 7.881 1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.451 8.567 2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.536 8.675 3.926 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.153 10.269 3.538 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.949 9.662 1.701 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.410 10.320 5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.020 11.008 5.367 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.014 10.548 2.017 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.488 11.137 3.615 1.00 0.00 H new ATOM 484 N ILE A 34 3.881 7.754 0.679 1.00 0.00 N ATOM 485 CA ILE A 34 5.219 7.318 1.060 1.00 0.00 C ATOM 486 C ILE A 34 6.158 7.311 -0.142 1.00 0.00 C ATOM 487 O ILE A 34 7.373 7.448 0.004 1.00 0.00 O ATOM 488 CB ILE A 34 5.196 5.912 1.687 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.928 4.855 0.614 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.146 5.839 2.785 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.294 3.452 1.043 1.00 0.00 C ATOM 0 H ILE A 34 3.127 7.175 1.049 1.00 0.00 H new ATOM 0 HA ILE A 34 5.584 8.031 1.800 1.00 0.00 H new ATOM 0 HB ILE A 34 6.171 5.712 2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.872 4.880 0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.491 5.110 -0.284 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.142 4.839 3.219 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.378 6.569 3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.164 6.056 2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.077 2.756 0.233 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.356 3.410 1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.712 3.177 1.923 1.00 0.00 H new ATOM 503 N HIS A 35 5.586 7.152 -1.332 1.00 0.00 N ATOM 504 CA HIS A 35 6.371 7.129 -2.560 1.00 0.00 C ATOM 505 C HIS A 35 6.648 8.546 -3.055 1.00 0.00 C ATOM 506 O HIS A 35 6.967 8.755 -4.226 1.00 0.00 O ATOM 507 CB HIS A 35 5.642 6.332 -3.642 1.00 0.00 C ATOM 508 CG HIS A 35 5.551 4.866 -3.347 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.527 3.963 -3.711 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.592 4.148 -2.718 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.171 2.752 -3.320 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.001 2.837 -2.714 1.00 0.00 N ATOM 0 H HIS A 35 4.582 7.037 -1.471 1.00 0.00 H new ATOM 0 HA HIS A 35 7.324 6.646 -2.343 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.636 6.733 -3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.156 6.472 -4.593 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.675 4.534 -2.297 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.740 1.847 -3.471 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.485 2.056 -2.309 1.00 0.00 H new