USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 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 112:sc= -2.89! USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= -0.398 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -0.667 F(o=-8.5,f=-6.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.83 K(o=-6.8,f=-8) USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= 0.276 (180deg=0.242) 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= -0.0142 K(o=-0.014,f=-1) USER MOD Single : A 25 ASN : amide:sc= -0.015 X(o=-0.015,f=-0.21) USER MOD Single : A 27 HIS : no HD1:sc=-0.00127 X(o=-0.0013,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.648 -5.503 -3.546 1.00 0.00 N ATOM 122 CA PRO A 12 -9.138 -4.641 -4.625 1.00 0.00 C ATOM 123 C PRO A 12 -8.211 -3.459 -4.890 1.00 0.00 C ATOM 124 O PRO A 12 -8.063 -3.017 -6.030 1.00 0.00 O ATOM 125 CB PRO A 12 -10.491 -4.151 -4.102 1.00 0.00 C ATOM 126 CG PRO A 12 -10.376 -4.233 -2.619 1.00 0.00 C ATOM 127 CD PRO A 12 -9.484 -5.411 -2.337 1.00 0.00 C ATOM 0 HA PRO A 12 -9.199 -5.173 -5.574 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.695 -3.131 -4.427 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.307 -4.773 -4.471 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.953 -3.316 -2.209 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.355 -4.366 -2.158 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.881 -5.254 -1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.060 -6.322 -2.177 1.00 0.00 H new ATOM 135 N PHE A 13 -7.588 -2.953 -3.831 1.00 0.00 N ATOM 136 CA PHE A 13 -6.675 -1.822 -3.950 1.00 0.00 C ATOM 137 C PHE A 13 -5.223 -2.289 -3.911 1.00 0.00 C ATOM 138 O PHE A 13 -4.765 -2.848 -2.914 1.00 0.00 O ATOM 139 CB PHE A 13 -6.930 -0.814 -2.827 1.00 0.00 C ATOM 140 CG PHE A 13 -8.283 -0.166 -2.898 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.505 0.913 -3.738 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.332 -0.636 -2.124 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.749 1.512 -3.806 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.578 -0.042 -2.188 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.787 1.034 -3.029 1.00 0.00 C ATOM 0 H PHE A 13 -7.699 -3.308 -2.881 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.857 -1.339 -4.910 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.828 -1.319 -1.866 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.163 -0.040 -2.863 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.697 1.291 -4.347 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.174 -1.476 -1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.909 2.352 -4.465 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.388 -0.419 -1.581 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.760 1.501 -3.079 1.00 0.00 H new ATOM 155 N LYS A 14 -4.503 -2.056 -5.003 1.00 0.00 N ATOM 156 CA LYS A 14 -3.103 -2.451 -5.096 1.00 0.00 C ATOM 157 C LYS A 14 -2.208 -1.235 -5.316 1.00 0.00 C ATOM 158 O LYS A 14 -2.578 -0.300 -6.026 1.00 0.00 O ATOM 159 CB LYS A 14 -2.909 -3.453 -6.235 1.00 0.00 C ATOM 160 CG LYS A 14 -1.553 -4.137 -6.220 1.00 0.00 C ATOM 161 CD LYS A 14 -1.574 -5.398 -5.372 1.00 0.00 C ATOM 162 CE LYS A 14 -0.583 -6.431 -5.885 1.00 0.00 C ATOM 163 NZ LYS A 14 0.800 -5.884 -5.963 1.00 0.00 N ATOM 0 H LYS A 14 -4.867 -1.595 -5.837 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.821 -2.922 -4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.690 -4.212 -6.177 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.036 -2.937 -7.187 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.260 -4.388 -7.239 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.802 -3.449 -5.832 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.337 -5.147 -4.338 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.578 -5.823 -5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.593 -7.301 -5.228 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.894 -6.773 -6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.414 -6.562 -6.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.789 -4.984 -6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.164 -5.723 -5.002 1.00 0.00 H new ATOM 177 N CYS A 15 -1.029 -1.256 -4.704 1.00 0.00 N ATOM 178 CA CYS A 15 -0.080 -0.156 -4.833 1.00 0.00 C ATOM 179 C CYS A 15 0.685 -0.250 -6.150 1.00 0.00 C ATOM 180 O CYS A 15 1.287 -1.279 -6.459 1.00 0.00 O ATOM 181 CB CYS A 15 0.901 -0.160 -3.659 1.00 0.00 C ATOM 182 SG CYS A 15 1.943 1.330 -3.556 1.00 0.00 S ATOM 0 H CYS A 15 -0.707 -2.023 -4.113 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.641 0.778 -4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.339 -0.262 -2.730 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.545 -1.036 -3.740 1.00 0.00 H new ATOM 0 HG CYS A 15 1.607 2.023 -2.508 1.00 0.00 H new ATOM 187 N LYS A 16 0.658 0.830 -6.922 1.00 0.00 N ATOM 188 CA LYS A 16 1.349 0.872 -8.205 1.00 0.00 C ATOM 189 C LYS A 16 2.778 1.378 -8.037 1.00 0.00 C ATOM 190 O LYS A 16 3.377 1.898 -8.978 1.00 0.00 O ATOM 191 CB LYS A 16 0.592 1.770 -9.187 1.00 0.00 C ATOM 192 CG LYS A 16 0.755 1.355 -10.639 1.00 0.00 C ATOM 193 CD LYS A 16 0.307 2.456 -11.586 1.00 0.00 C ATOM 194 CE LYS A 16 1.322 3.587 -11.647 1.00 0.00 C ATOM 195 NZ LYS A 16 1.088 4.481 -12.814 1.00 0.00 N ATOM 0 H LYS A 16 0.164 1.689 -6.681 1.00 0.00 H new ATOM 0 HA LYS A 16 1.385 -0.142 -8.603 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.468 1.761 -8.932 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.939 2.796 -9.070 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.799 1.109 -10.833 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.174 0.452 -10.828 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.162 2.042 -12.584 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.657 2.848 -11.260 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.272 4.170 -10.727 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.327 3.170 -11.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.801 5.238 -12.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.161 3.930 -13.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.138 4.900 -12.746 1.00 0.00 H new ATOM 209 N GLU A 17 3.319 1.220 -6.832 1.00 0.00 N ATOM 210 CA GLU A 17 4.678 1.661 -6.542 1.00 0.00 C ATOM 211 C GLU A 17 5.538 0.494 -6.064 1.00 0.00 C ATOM 212 O GLU A 17 6.651 0.289 -6.549 1.00 0.00 O ATOM 213 CB GLU A 17 4.665 2.767 -5.485 1.00 0.00 C ATOM 214 CG GLU A 17 4.278 4.130 -6.034 1.00 0.00 C ATOM 215 CD GLU A 17 5.357 4.733 -6.912 1.00 0.00 C ATOM 216 OE1 GLU A 17 6.233 5.442 -6.374 1.00 0.00 O ATOM 217 OE2 GLU A 17 5.326 4.494 -8.138 1.00 0.00 O ATOM 0 H GLU A 17 2.837 0.790 -6.042 1.00 0.00 H new ATOM 0 HA GLU A 17 5.109 2.054 -7.462 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.968 2.493 -4.693 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.653 2.835 -5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.357 4.038 -6.609 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.070 4.806 -5.205 1.00 0.00 H new ATOM 224 N CYS A 18 5.014 -0.266 -5.109 1.00 0.00 N ATOM 225 CA CYS A 18 5.731 -1.412 -4.562 1.00 0.00 C ATOM 226 C CYS A 18 4.921 -2.693 -4.733 1.00 0.00 C ATOM 227 O CYS A 18 5.451 -3.726 -5.139 1.00 0.00 O ATOM 228 CB CYS A 18 6.044 -1.185 -3.082 1.00 0.00 C ATOM 229 SG CYS A 18 4.583 -0.797 -2.065 1.00 0.00 S ATOM 0 H CYS A 18 4.094 -0.109 -4.697 1.00 0.00 H new ATOM 0 HA CYS A 18 6.666 -1.520 -5.111 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.525 -2.078 -2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.762 -0.369 -2.994 1.00 0.00 H new ATOM 0 HG CYS A 18 3.779 -0.028 -2.737 1.00 0.00 H new ATOM 234 N GLY A 19 3.631 -2.617 -4.418 1.00 0.00 N ATOM 235 CA GLY A 19 2.768 -3.777 -4.543 1.00 0.00 C ATOM 236 C GLY A 19 1.811 -3.915 -3.375 1.00 0.00 C ATOM 237 O GLY A 19 0.838 -4.668 -3.445 1.00 0.00 O ATOM 0 H GLY A 19 3.169 -1.773 -4.079 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.198 -3.704 -5.469 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.380 -4.676 -4.615 1.00 0.00 H new ATOM 241 N LYS A 20 2.086 -3.190 -2.297 1.00 0.00 N ATOM 242 CA LYS A 20 1.244 -3.234 -1.108 1.00 0.00 C ATOM 243 C LYS A 20 -0.233 -3.244 -1.488 1.00 0.00 C ATOM 244 O LYS A 20 -0.639 -2.603 -2.457 1.00 0.00 O ATOM 245 CB LYS A 20 1.540 -2.037 -0.202 1.00 0.00 C ATOM 246 CG LYS A 20 1.357 -2.332 1.276 1.00 0.00 C ATOM 247 CD LYS A 20 2.326 -1.530 2.129 1.00 0.00 C ATOM 248 CE LYS A 20 3.768 -1.763 1.702 1.00 0.00 C ATOM 249 NZ LYS A 20 4.724 -1.508 2.815 1.00 0.00 N ATOM 0 H LYS A 20 2.887 -2.563 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 20 1.469 -4.154 -0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.565 -1.707 -0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.887 -1.210 -0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.334 -2.100 1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.507 -3.396 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.089 -0.469 2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.206 -1.807 3.176 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.882 -2.789 1.353 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.008 -1.112 0.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.695 -1.678 2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.633 -0.521 3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.512 -2.147 3.608 1.00 0.00 H new ATOM 263 N ALA A 21 -1.033 -3.975 -0.718 1.00 0.00 N ATOM 264 CA ALA A 21 -2.465 -4.065 -0.972 1.00 0.00 C ATOM 265 C ALA A 21 -3.258 -3.287 0.072 1.00 0.00 C ATOM 266 O ALA A 21 -2.704 -2.824 1.069 1.00 0.00 O ATOM 267 CB ALA A 21 -2.906 -5.521 -0.995 1.00 0.00 C ATOM 0 H ALA A 21 -0.713 -4.513 0.087 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.665 -3.620 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.978 -5.574 -1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.371 -6.051 -1.783 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.686 -5.983 -0.033 1.00 0.00 H new ATOM 273 N PHE A 22 -4.559 -3.146 -0.163 1.00 0.00 N ATOM 274 CA PHE A 22 -5.428 -2.422 0.757 1.00 0.00 C ATOM 275 C PHE A 22 -6.889 -2.802 0.538 1.00 0.00 C ATOM 276 O PHE A 22 -7.241 -3.398 -0.481 1.00 0.00 O ATOM 277 CB PHE A 22 -5.250 -0.912 0.578 1.00 0.00 C ATOM 278 CG PHE A 22 -3.835 -0.507 0.280 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.282 -0.741 -0.968 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.058 0.109 1.248 1.00 0.00 C ATOM 281 CE1 PHE A 22 -1.980 -0.369 -1.246 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.756 0.484 0.976 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.216 0.244 -0.273 1.00 0.00 C ATOM 0 H PHE A 22 -5.034 -3.524 -0.983 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.148 -2.697 1.774 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.895 -0.572 -0.232 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.581 -0.405 1.484 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.875 -1.220 -1.733 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.475 0.298 2.226 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.561 -0.558 -2.223 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.161 0.964 1.739 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.198 0.535 -0.488 1.00 0.00 H new ATOM 293 N ARG A 23 -7.736 -2.454 1.501 1.00 0.00 N ATOM 294 CA ARG A 23 -9.159 -2.760 1.415 1.00 0.00 C ATOM 295 C ARG A 23 -9.953 -1.534 0.974 1.00 0.00 C ATOM 296 O ARG A 23 -10.893 -1.643 0.187 1.00 0.00 O ATOM 297 CB ARG A 23 -9.677 -3.258 2.765 1.00 0.00 C ATOM 298 CG ARG A 23 -8.753 -4.258 3.441 1.00 0.00 C ATOM 299 CD ARG A 23 -7.720 -3.561 4.313 1.00 0.00 C ATOM 300 NE ARG A 23 -7.144 -4.463 5.307 1.00 0.00 N ATOM 301 CZ ARG A 23 -6.319 -4.066 6.268 1.00 0.00 C ATOM 302 NH1 ARG A 23 -5.974 -2.790 6.366 1.00 0.00 N ATOM 303 NH2 ARG A 23 -5.836 -4.947 7.136 1.00 0.00 N ATOM 0 H ARG A 23 -7.462 -1.960 2.350 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.292 -3.545 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.821 -2.404 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.655 -3.718 2.622 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.341 -4.944 4.050 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.247 -4.857 2.684 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.925 -3.160 3.684 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.184 -2.714 4.818 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.389 -5.452 5.260 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.343 -2.110 5.702 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.340 -2.489 7.106 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.099 -5.930 7.065 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.202 -4.641 7.874 1.00 0.00 H new ATOM 317 N GLN A 24 -9.568 -0.370 1.487 1.00 0.00 N ATOM 318 CA GLN A 24 -10.246 0.875 1.147 1.00 0.00 C ATOM 319 C GLN A 24 -9.379 1.733 0.230 1.00 0.00 C ATOM 320 O GLN A 24 -8.167 1.541 0.148 1.00 0.00 O ATOM 321 CB GLN A 24 -10.593 1.655 2.416 1.00 0.00 C ATOM 322 CG GLN A 24 -11.961 1.313 2.984 1.00 0.00 C ATOM 323 CD GLN A 24 -11.943 0.059 3.837 1.00 0.00 C ATOM 324 OE1 GLN A 24 -11.957 -1.058 3.319 1.00 0.00 O ATOM 325 NE2 GLN A 24 -11.910 0.238 5.152 1.00 0.00 N ATOM 0 H GLN A 24 -8.791 -0.263 2.139 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.167 0.626 0.619 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.834 1.457 3.173 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.555 2.722 2.198 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.321 2.150 3.583 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.667 1.180 2.165 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.899 1.182 5.538 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.895 -0.569 5.776 1.00 0.00 H new ATOM 334 N ASN A 25 -10.011 2.680 -0.457 1.00 0.00 N ATOM 335 CA ASN A 25 -9.297 3.567 -1.368 1.00 0.00 C ATOM 336 C ASN A 25 -8.461 4.583 -0.596 1.00 0.00 C ATOM 337 O ASN A 25 -7.366 4.952 -1.021 1.00 0.00 O ATOM 338 CB ASN A 25 -10.285 4.294 -2.283 1.00 0.00 C ATOM 339 CG ASN A 25 -9.689 5.544 -2.901 1.00 0.00 C ATOM 340 OD1 ASN A 25 -9.777 6.633 -2.333 1.00 0.00 O ATOM 341 ND2 ASN A 25 -9.078 5.393 -4.070 1.00 0.00 N ATOM 0 H ASN A 25 -11.015 2.852 -0.400 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.627 2.959 -1.976 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.607 3.618 -3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.174 4.563 -1.713 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.658 6.199 -4.534 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.029 4.471 -4.504 1.00 0.00 H new ATOM 348 N ILE A 26 -8.984 5.030 0.541 1.00 0.00 N ATOM 349 CA ILE A 26 -8.286 6.001 1.373 1.00 0.00 C ATOM 350 C ILE A 26 -6.950 5.448 1.860 1.00 0.00 C ATOM 351 O ILE A 26 -5.972 6.185 1.992 1.00 0.00 O ATOM 352 CB ILE A 26 -9.133 6.411 2.592 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.347 7.372 3.487 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.563 5.180 3.377 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.205 8.079 4.513 1.00 0.00 C ATOM 0 H ILE A 26 -9.889 4.735 0.907 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.109 6.879 0.752 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.028 6.923 2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.562 6.817 4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.854 8.117 2.862 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.161 5.486 4.235 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.156 4.528 2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.680 4.642 3.723 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.583 8.744 5.112 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -9.974 8.661 4.005 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.678 7.342 5.162 1.00 0.00 H new ATOM 367 N HIS A 27 -6.915 4.146 2.122 1.00 0.00 N ATOM 368 CA HIS A 27 -5.698 3.493 2.591 1.00 0.00 C ATOM 369 C HIS A 27 -4.609 3.541 1.524 1.00 0.00 C ATOM 370 O HIS A 27 -3.481 3.957 1.791 1.00 0.00 O ATOM 371 CB HIS A 27 -5.988 2.041 2.975 1.00 0.00 C ATOM 372 CG HIS A 27 -6.419 1.873 4.400 1.00 0.00 C ATOM 373 ND1 HIS A 27 -5.618 1.302 5.366 1.00 0.00 N ATOM 374 CD2 HIS A 27 -7.575 2.206 5.020 1.00 0.00 C ATOM 375 CE1 HIS A 27 -6.263 1.290 6.519 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.453 1.833 6.336 1.00 0.00 N ATOM 0 H HIS A 27 -7.715 3.522 2.018 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.344 4.030 3.471 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.766 1.649 2.320 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.094 1.442 2.801 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.433 2.677 4.565 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.882 0.902 7.452 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.166 1.955 7.055 1.00 0.00 H new ATOM 384 N LEU A 28 -4.954 3.112 0.315 1.00 0.00 N ATOM 385 CA LEU A 28 -4.006 3.106 -0.794 1.00 0.00 C ATOM 386 C LEU A 28 -3.482 4.512 -1.071 1.00 0.00 C ATOM 387 O LEU A 28 -2.276 4.753 -1.041 1.00 0.00 O ATOM 388 CB LEU A 28 -4.665 2.538 -2.052 1.00 0.00 C ATOM 389 CG LEU A 28 -3.884 2.709 -3.355 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.587 1.916 -3.307 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.730 2.280 -4.545 1.00 0.00 C ATOM 0 H LEU A 28 -5.883 2.764 0.078 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.164 2.473 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.843 1.474 -1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.640 3.010 -2.172 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.637 3.764 -3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.044 2.049 -4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.974 2.271 -2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.812 0.859 -3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.158 2.409 -5.464 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.008 1.232 -4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.631 2.892 -4.590 1.00 0.00 H new ATOM 403 N ALA A 29 -4.399 5.436 -1.339 1.00 0.00 N ATOM 404 CA ALA A 29 -4.030 6.819 -1.617 1.00 0.00 C ATOM 405 C ALA A 29 -3.188 7.400 -0.487 1.00 0.00 C ATOM 406 O ALA A 29 -2.307 8.229 -0.719 1.00 0.00 O ATOM 407 CB ALA A 29 -5.276 7.663 -1.837 1.00 0.00 C ATOM 0 H ALA A 29 -5.402 5.252 -1.370 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.429 6.833 -2.527 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.986 8.693 -2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.838 7.268 -2.683 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.898 7.634 -0.942 1.00 0.00 H new ATOM 413 N SER A 30 -3.464 6.962 0.737 1.00 0.00 N ATOM 414 CA SER A 30 -2.734 7.442 1.904 1.00 0.00 C ATOM 415 C SER A 30 -1.343 6.819 1.970 1.00 0.00 C ATOM 416 O SER A 30 -0.443 7.349 2.622 1.00 0.00 O ATOM 417 CB SER A 30 -3.509 7.123 3.184 1.00 0.00 C ATOM 418 OG SER A 30 -2.845 7.638 4.325 1.00 0.00 O ATOM 0 H SER A 30 -4.188 6.275 0.946 1.00 0.00 H new ATOM 0 HA SER A 30 -2.625 8.523 1.813 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.511 7.547 3.121 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.625 6.044 3.283 1.00 0.00 H new ATOM 0 HG SER A 30 -3.361 7.422 5.129 1.00 0.00 H new ATOM 424 N HIS A 31 -1.175 5.689 1.290 1.00 0.00 N ATOM 425 CA HIS A 31 0.106 4.992 1.269 1.00 0.00 C ATOM 426 C HIS A 31 0.961 5.460 0.095 1.00 0.00 C ATOM 427 O HIS A 31 2.096 5.902 0.277 1.00 0.00 O ATOM 428 CB HIS A 31 -0.113 3.482 1.186 1.00 0.00 C ATOM 429 CG HIS A 31 1.109 2.722 0.769 1.00 0.00 C ATOM 430 ND1 HIS A 31 1.470 2.217 -0.433 1.00 0.00 N flip ATOM 431 CD2 HIS A 31 2.129 2.401 1.640 1.00 0.00 C flip ATOM 432 CE1 HIS A 31 2.690 1.608 -0.270 1.00 0.00 C flip ATOM 433 NE2 HIS A 31 3.066 1.734 0.990 1.00 0.00 N flip ATOM 0 H HIS A 31 -1.910 5.237 0.746 1.00 0.00 H new ATOM 0 HA HIS A 31 0.633 5.225 2.194 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.444 3.117 2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.917 3.278 0.479 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.157 2.655 2.689 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.251 1.108 -1.046 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.932 1.377 1.393 1.00 0.00 H new ATOM 441 N LEU A 32 0.408 5.360 -1.109 1.00 0.00 N ATOM 442 CA LEU A 32 1.120 5.773 -2.313 1.00 0.00 C ATOM 443 C LEU A 32 1.949 7.027 -2.054 1.00 0.00 C ATOM 444 O LEU A 32 3.088 7.134 -2.507 1.00 0.00 O ATOM 445 CB LEU A 32 0.131 6.028 -3.452 1.00 0.00 C ATOM 446 CG LEU A 32 -0.648 4.810 -3.950 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.842 5.245 -4.785 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.258 3.888 -4.751 1.00 0.00 C ATOM 0 H LEU A 32 -0.530 4.997 -1.277 1.00 0.00 H new ATOM 0 HA LEU A 32 1.795 4.967 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.584 6.782 -3.123 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.678 6.453 -4.293 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.017 4.260 -3.084 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.384 4.365 -5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.504 5.864 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.495 5.818 -5.645 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.314 3.027 -5.097 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.658 4.427 -5.610 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.080 3.548 -4.121 1.00 0.00 H new ATOM 460 N ARG A 33 1.370 7.971 -1.320 1.00 0.00 N ATOM 461 CA ARG A 33 2.055 9.217 -0.999 1.00 0.00 C ATOM 462 C ARG A 33 3.442 8.943 -0.424 1.00 0.00 C ATOM 463 O ARG A 33 4.422 9.577 -0.813 1.00 0.00 O ATOM 464 CB ARG A 33 1.231 10.036 -0.003 1.00 0.00 C ATOM 465 CG ARG A 33 0.675 9.214 1.148 1.00 0.00 C ATOM 466 CD ARG A 33 -0.142 10.071 2.101 1.00 0.00 C ATOM 467 NE ARG A 33 -1.426 10.460 1.524 1.00 0.00 N ATOM 468 CZ ARG A 33 -2.224 11.377 2.059 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.872 11.998 3.176 1.00 0.00 N ATOM 470 NH2 ARG A 33 -3.377 11.676 1.474 1.00 0.00 N ATOM 0 H ARG A 33 0.428 7.897 -0.936 1.00 0.00 H new ATOM 0 HA ARG A 33 2.169 9.787 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.853 10.835 0.400 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.405 10.511 -0.532 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.052 8.410 0.755 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.495 8.745 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.312 9.522 3.027 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.425 10.965 2.361 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.726 10.002 0.663 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.986 11.772 3.628 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.487 12.702 3.584 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.650 11.202 0.613 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.990 12.380 1.885 1.00 0.00 H new ATOM 484 N ILE A 34 3.514 7.994 0.504 1.00 0.00 N ATOM 485 CA ILE A 34 4.780 7.636 1.131 1.00 0.00 C ATOM 486 C ILE A 34 5.883 7.474 0.091 1.00 0.00 C ATOM 487 O ILE A 34 7.067 7.616 0.399 1.00 0.00 O ATOM 488 CB ILE A 34 4.657 6.331 1.941 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.717 5.120 1.009 1.00 0.00 C ATOM 490 CG2 ILE A 34 3.365 6.326 2.744 1.00 0.00 C ATOM 491 CD1 ILE A 34 6.126 4.680 0.678 1.00 0.00 C ATOM 0 H ILE A 34 2.711 7.460 0.838 1.00 0.00 H new ATOM 0 HA ILE A 34 5.039 8.451 1.807 1.00 0.00 H new ATOM 0 HB ILE A 34 5.494 6.272 2.637 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.185 4.289 1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.193 5.358 0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.292 5.398 3.311 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.360 7.172 3.431 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.515 6.405 2.066 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.091 3.817 0.013 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.656 5.496 0.186 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.648 4.410 1.596 1.00 0.00 H new ATOM 503 N HIS A 35 5.487 7.177 -1.142 1.00 0.00 N ATOM 504 CA HIS A 35 6.442 6.997 -2.230 1.00 0.00 C ATOM 505 C HIS A 35 6.813 8.340 -2.854 1.00 0.00 C ATOM 506 O HIS A 35 7.958 8.558 -3.249 1.00 0.00 O ATOM 507 CB HIS A 35 5.863 6.068 -3.297 1.00 0.00 C ATOM 508 CG HIS A 35 5.745 4.643 -2.851 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.838 3.839 -2.605 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.655 3.880 -2.604 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.425 2.642 -2.229 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.104 2.641 -2.219 1.00 0.00 N ATOM 0 H HIS A 35 4.511 7.056 -1.413 1.00 0.00 H new ATOM 0 HA HIS A 35 7.344 6.546 -1.818 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.877 6.432 -3.588 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.493 6.111 -4.185 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.813 4.124 -2.699 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.624 4.188 -2.693 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.059 1.806 -1.973 1.00 0.00 H new