USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 59:sc= 0.236 USER MOD Set 1.2: A 18 CYS SG : rot 108:sc= -2.04 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 154:sc= 0.118 (180deg=0) USER MOD Set 1.4: A 31 HIS :FLIP no HE2:sc= -0.856 F(o=-9.3,f=-6.7) USER MOD Set 1.5: A 32 HIS :FLIP no HD1:sc= -0.298 F(o=-8,f=-6.7) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -3.88! C(o=-6.7!,f=-9.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0393 K(o=-0.039,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 159:sc= -0.185 (180deg=-0.801) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.229 11.715 -4.159 1.00 0.00 N ATOM 139 CA PHE A 13 3.851 10.408 -4.333 1.00 0.00 C ATOM 140 C PHE A 13 3.366 9.429 -3.268 1.00 0.00 C ATOM 141 O PHE A 13 3.509 9.675 -2.070 1.00 0.00 O ATOM 142 CB PHE A 13 5.375 10.531 -4.272 1.00 0.00 C ATOM 143 CG PHE A 13 5.961 11.289 -5.429 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.038 10.711 -6.686 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.436 12.580 -5.260 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.578 11.405 -7.751 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.976 13.280 -6.322 1.00 0.00 C ATOM 148 CZ PHE A 13 7.046 12.692 -7.570 1.00 0.00 C ATOM 0 HA PHE A 13 3.564 10.025 -5.312 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.655 11.028 -3.343 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.811 9.533 -4.243 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.671 9.706 -6.835 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.383 13.045 -4.286 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.634 10.942 -8.725 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.343 14.285 -6.177 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.466 13.237 -8.402 1.00 0.00 H new ATOM 158 N LYS A 14 2.790 8.317 -3.713 1.00 0.00 N ATOM 159 CA LYS A 14 2.283 7.299 -2.800 1.00 0.00 C ATOM 160 C LYS A 14 2.694 5.904 -3.259 1.00 0.00 C ATOM 161 O LYS A 14 2.486 5.534 -4.415 1.00 0.00 O ATOM 162 CB LYS A 14 0.759 7.387 -2.700 1.00 0.00 C ATOM 163 CG LYS A 14 0.254 8.763 -2.301 1.00 0.00 C ATOM 164 CD LYS A 14 -1.251 8.765 -2.090 1.00 0.00 C ATOM 165 CE LYS A 14 -1.650 7.887 -0.914 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.019 8.205 -0.423 1.00 0.00 N ATOM 0 H LYS A 14 2.663 8.098 -4.701 1.00 0.00 H new ATOM 0 HA LYS A 14 2.716 7.481 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.324 7.114 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.408 6.655 -1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.751 9.083 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.515 9.486 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.594 9.785 -1.917 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.747 8.411 -2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.605 6.839 -1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.934 8.019 -0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.253 7.585 0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.055 9.198 -0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.706 8.055 -1.189 1.00 0.00 H new ATOM 180 N CYS A 15 3.275 5.132 -2.347 1.00 0.00 N ATOM 181 CA CYS A 15 3.713 3.777 -2.657 1.00 0.00 C ATOM 182 C CYS A 15 2.606 2.995 -3.358 1.00 0.00 C ATOM 183 O CYS A 15 1.460 2.982 -2.909 1.00 0.00 O ATOM 184 CB CYS A 15 4.136 3.050 -1.379 1.00 0.00 C ATOM 185 SG CYS A 15 5.056 1.505 -1.672 1.00 0.00 S ATOM 0 H CYS A 15 3.454 5.423 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 15 4.569 3.843 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.753 3.720 -0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.247 2.825 -0.791 1.00 0.00 H new ATOM 0 HG CYS A 15 6.128 1.762 -2.361 1.00 0.00 H new ATOM 190 N VAL A 16 2.958 2.343 -4.462 1.00 0.00 N ATOM 191 CA VAL A 16 1.996 1.557 -5.225 1.00 0.00 C ATOM 192 C VAL A 16 1.796 0.179 -4.604 1.00 0.00 C ATOM 193 O VAL A 16 1.210 -0.710 -5.219 1.00 0.00 O ATOM 194 CB VAL A 16 2.445 1.387 -6.689 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.635 0.444 -6.777 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.292 0.885 -7.544 1.00 0.00 C ATOM 0 H VAL A 16 3.902 2.344 -4.848 1.00 0.00 H new ATOM 0 HA VAL A 16 1.053 2.103 -5.203 1.00 0.00 H new ATOM 0 HB VAL A 16 2.754 2.360 -7.071 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.938 0.336 -7.819 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.465 0.850 -6.198 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.357 -0.531 -6.377 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.627 0.771 -8.575 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.950 -0.078 -7.164 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.472 1.602 -7.506 1.00 0.00 H new ATOM 206 N GLU A 17 2.288 0.011 -3.380 1.00 0.00 N ATOM 207 CA GLU A 17 2.163 -1.260 -2.675 1.00 0.00 C ATOM 208 C GLU A 17 1.298 -1.107 -1.427 1.00 0.00 C ATOM 209 O GLU A 17 0.548 -2.013 -1.064 1.00 0.00 O ATOM 210 CB GLU A 17 3.545 -1.793 -2.290 1.00 0.00 C ATOM 211 CG GLU A 17 4.481 -1.970 -3.473 1.00 0.00 C ATOM 212 CD GLU A 17 4.368 -3.343 -4.106 1.00 0.00 C ATOM 213 OE1 GLU A 17 4.005 -4.298 -3.388 1.00 0.00 O ATOM 214 OE2 GLU A 17 4.642 -3.462 -5.319 1.00 0.00 O ATOM 0 H GLU A 17 2.776 0.738 -2.857 1.00 0.00 H new ATOM 0 HA GLU A 17 1.681 -1.972 -3.345 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.002 -1.109 -1.575 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.427 -2.751 -1.784 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.261 -1.209 -4.222 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.508 -1.808 -3.146 1.00 0.00 H new ATOM 221 N CYS A 18 1.409 0.045 -0.775 1.00 0.00 N ATOM 222 CA CYS A 18 0.640 0.318 0.432 1.00 0.00 C ATOM 223 C CYS A 18 -0.125 1.633 0.304 1.00 0.00 C ATOM 224 O CYS A 18 -1.193 1.802 0.892 1.00 0.00 O ATOM 225 CB CYS A 18 1.564 0.370 1.651 1.00 0.00 C ATOM 226 SG CYS A 18 2.902 1.598 1.517 1.00 0.00 S ATOM 0 H CYS A 18 2.025 0.805 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.080 -0.490 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.968 0.593 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.004 -0.616 1.803 1.00 0.00 H new ATOM 0 HG CYS A 18 2.657 2.595 2.315 1.00 0.00 H new ATOM 231 N GLY A 19 0.430 2.561 -0.469 1.00 0.00 N ATOM 232 CA GLY A 19 -0.213 3.848 -0.660 1.00 0.00 C ATOM 233 C GLY A 19 0.342 4.916 0.260 1.00 0.00 C ATOM 234 O GLY A 19 -0.357 5.866 0.614 1.00 0.00 O ATOM 0 H GLY A 19 1.313 2.445 -0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.087 4.164 -1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.284 3.745 -0.487 1.00 0.00 H new ATOM 238 N LYS A 20 1.602 4.761 0.652 1.00 0.00 N ATOM 239 CA LYS A 20 2.252 5.719 1.538 1.00 0.00 C ATOM 240 C LYS A 20 2.134 7.137 0.987 1.00 0.00 C ATOM 241 O LYS A 20 1.463 7.369 -0.017 1.00 0.00 O ATOM 242 CB LYS A 20 3.726 5.354 1.725 1.00 0.00 C ATOM 243 CG LYS A 20 4.315 5.851 3.034 1.00 0.00 C ATOM 244 CD LYS A 20 5.309 4.858 3.612 1.00 0.00 C ATOM 245 CE LYS A 20 4.619 3.582 4.069 1.00 0.00 C ATOM 246 NZ LYS A 20 5.319 2.957 5.226 1.00 0.00 N ATOM 0 H LYS A 20 2.194 3.980 0.370 1.00 0.00 H new ATOM 0 HA LYS A 20 1.749 5.681 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.832 4.270 1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.302 5.768 0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.809 6.809 2.871 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.513 6.024 3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.062 4.617 2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.831 5.312 4.454 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.589 3.805 4.345 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.581 2.873 3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.642 2.392 5.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.082 2.342 4.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.722 3.701 5.831 1.00 0.00 H new ATOM 260 N GLY A 21 2.794 8.082 1.651 1.00 0.00 N ATOM 261 CA GLY A 21 2.751 9.464 1.211 1.00 0.00 C ATOM 262 C GLY A 21 4.091 10.159 1.351 1.00 0.00 C ATOM 263 O GLY A 21 4.450 10.617 2.435 1.00 0.00 O ATOM 0 H GLY A 21 3.357 7.915 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.433 9.501 0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.003 10.004 1.791 1.00 0.00 H new ATOM 267 N PHE A 22 4.833 10.236 0.251 1.00 0.00 N ATOM 268 CA PHE A 22 6.143 10.877 0.256 1.00 0.00 C ATOM 269 C PHE A 22 6.078 12.251 -0.404 1.00 0.00 C ATOM 270 O PHE A 22 5.123 12.566 -1.114 1.00 0.00 O ATOM 271 CB PHE A 22 7.167 9.999 -0.466 1.00 0.00 C ATOM 272 CG PHE A 22 7.235 8.596 0.066 1.00 0.00 C ATOM 273 CD1 PHE A 22 8.021 8.296 1.167 1.00 0.00 C ATOM 274 CD2 PHE A 22 6.513 7.578 -0.534 1.00 0.00 C ATOM 275 CE1 PHE A 22 8.086 7.006 1.658 1.00 0.00 C ATOM 276 CE2 PHE A 22 6.573 6.285 -0.047 1.00 0.00 C ATOM 277 CZ PHE A 22 7.360 5.999 1.051 1.00 0.00 C ATOM 0 H PHE A 22 4.550 9.863 -0.655 1.00 0.00 H new ATOM 0 HA PHE A 22 6.453 11.006 1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.921 9.965 -1.527 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.152 10.459 -0.382 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.589 9.079 1.647 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.896 7.796 -1.393 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.704 6.785 2.516 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.005 5.500 -0.525 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.408 4.991 1.435 1.00 0.00 H new ATOM 287 N SER A 23 7.101 13.065 -0.164 1.00 0.00 N ATOM 288 CA SER A 23 7.159 14.407 -0.732 1.00 0.00 C ATOM 289 C SER A 23 8.221 14.489 -1.825 1.00 0.00 C ATOM 290 O SER A 23 8.307 15.482 -2.548 1.00 0.00 O ATOM 291 CB SER A 23 7.458 15.434 0.362 1.00 0.00 C ATOM 292 OG SER A 23 6.500 15.361 1.405 1.00 0.00 O ATOM 0 H SER A 23 7.901 12.819 0.420 1.00 0.00 H new ATOM 0 HA SER A 23 6.188 14.630 -1.175 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.455 15.259 0.767 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.459 16.436 -0.066 1.00 0.00 H new ATOM 0 HG SER A 23 6.714 16.026 2.093 1.00 0.00 H new ATOM 298 N ARG A 24 9.026 13.438 -1.938 1.00 0.00 N ATOM 299 CA ARG A 24 10.083 13.391 -2.942 1.00 0.00 C ATOM 300 C ARG A 24 10.190 11.997 -3.554 1.00 0.00 C ATOM 301 O ARG A 24 9.959 10.993 -2.880 1.00 0.00 O ATOM 302 CB ARG A 24 11.423 13.791 -2.321 1.00 0.00 C ATOM 303 CG ARG A 24 12.624 13.427 -3.179 1.00 0.00 C ATOM 304 CD ARG A 24 13.925 13.889 -2.541 1.00 0.00 C ATOM 305 NE ARG A 24 14.103 15.335 -2.645 1.00 0.00 N ATOM 306 CZ ARG A 24 15.284 15.938 -2.567 1.00 0.00 C ATOM 307 NH1 ARG A 24 16.386 15.223 -2.384 1.00 0.00 N ATOM 308 NH2 ARG A 24 15.365 17.258 -2.671 1.00 0.00 N ATOM 0 H ARG A 24 8.967 12.608 -1.348 1.00 0.00 H new ATOM 0 HA ARG A 24 9.831 14.098 -3.733 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.426 14.867 -2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.522 13.308 -1.349 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.653 12.347 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.519 13.881 -4.164 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.937 13.597 -1.491 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.763 13.385 -3.022 1.00 0.00 H new ATOM 0 HE ARG A 24 13.275 15.914 -2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.328 14.208 -2.303 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.292 15.688 -2.324 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.520 17.811 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.273 17.720 -2.611 1.00 0.00 H new ATOM 322 N ARG A 25 10.540 11.944 -4.835 1.00 0.00 N ATOM 323 CA ARG A 25 10.675 10.674 -5.538 1.00 0.00 C ATOM 324 C ARG A 25 11.504 9.687 -4.722 1.00 0.00 C ATOM 325 O ARG A 25 11.007 8.641 -4.303 1.00 0.00 O ATOM 326 CB ARG A 25 11.323 10.891 -6.907 1.00 0.00 C ATOM 327 CG ARG A 25 10.422 11.607 -7.900 1.00 0.00 C ATOM 328 CD ARG A 25 9.514 10.631 -8.632 1.00 0.00 C ATOM 329 NE ARG A 25 10.151 10.080 -9.825 1.00 0.00 N ATOM 330 CZ ARG A 25 9.543 9.253 -10.668 1.00 0.00 C ATOM 331 NH1 ARG A 25 8.288 8.884 -10.450 1.00 0.00 N ATOM 332 NH2 ARG A 25 10.189 8.793 -11.731 1.00 0.00 N ATOM 0 H ARG A 25 10.735 12.766 -5.407 1.00 0.00 H new ATOM 0 HA ARG A 25 9.678 10.257 -5.678 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.239 11.468 -6.779 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.610 9.924 -7.321 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.816 12.346 -7.376 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.033 12.149 -8.622 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.239 9.818 -7.960 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.591 11.137 -8.915 1.00 0.00 H new ATOM 0 HE ARG A 25 11.116 10.345 -10.022 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.788 9.235 -9.634 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.823 8.249 -11.099 1.00 0.00 H new ATOM 0 HH21 ARG A 25 11.154 9.074 -11.902 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.720 8.158 -12.377 1.00 0.00 H new ATOM 346 N SER A 26 12.770 10.025 -4.501 1.00 0.00 N ATOM 347 CA SER A 26 13.669 9.166 -3.739 1.00 0.00 C ATOM 348 C SER A 26 12.977 8.627 -2.491 1.00 0.00 C ATOM 349 O SER A 26 12.952 7.420 -2.254 1.00 0.00 O ATOM 350 CB SER A 26 14.931 9.936 -3.345 1.00 0.00 C ATOM 351 OG SER A 26 15.941 9.056 -2.880 1.00 0.00 O ATOM 0 H SER A 26 13.197 10.888 -4.839 1.00 0.00 H new ATOM 0 HA SER A 26 13.949 8.323 -4.370 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.301 10.498 -4.203 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.690 10.662 -2.568 1.00 0.00 H new ATOM 0 HG SER A 26 16.738 9.572 -2.636 1.00 0.00 H new ATOM 357 N ALA A 27 12.417 9.532 -1.695 1.00 0.00 N ATOM 358 CA ALA A 27 11.723 9.149 -0.472 1.00 0.00 C ATOM 359 C ALA A 27 10.777 7.979 -0.721 1.00 0.00 C ATOM 360 O ALA A 27 10.556 7.147 0.160 1.00 0.00 O ATOM 361 CB ALA A 27 10.959 10.336 0.096 1.00 0.00 C ATOM 0 H ALA A 27 12.431 10.536 -1.875 1.00 0.00 H new ATOM 0 HA ALA A 27 12.470 8.830 0.255 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.446 10.035 1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.656 11.143 0.321 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.227 10.681 -0.635 1.00 0.00 H new ATOM 367 N LEU A 28 10.219 7.921 -1.926 1.00 0.00 N ATOM 368 CA LEU A 28 9.296 6.853 -2.291 1.00 0.00 C ATOM 369 C LEU A 28 10.035 5.698 -2.959 1.00 0.00 C ATOM 370 O LEU A 28 9.581 4.556 -2.927 1.00 0.00 O ATOM 371 CB LEU A 28 8.210 7.388 -3.226 1.00 0.00 C ATOM 372 CG LEU A 28 7.428 6.338 -4.017 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.726 5.373 -3.074 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.424 7.008 -4.944 1.00 0.00 C ATOM 0 H LEU A 28 10.390 8.601 -2.666 1.00 0.00 H new ATOM 0 HA LEU A 28 8.830 6.482 -1.378 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.503 7.969 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.674 8.076 -3.933 1.00 0.00 H new ATOM 0 HG LEU A 28 8.132 5.770 -4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.175 4.633 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.466 4.869 -2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.033 5.925 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.877 6.246 -5.499 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.724 7.601 -4.355 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.951 7.657 -5.643 1.00 0.00 H new ATOM 386 N ASN A 29 11.179 6.006 -3.563 1.00 0.00 N ATOM 387 CA ASN A 29 11.983 4.993 -4.238 1.00 0.00 C ATOM 388 C ASN A 29 12.762 4.156 -3.228 1.00 0.00 C ATOM 389 O ASN A 29 13.096 3.000 -3.490 1.00 0.00 O ATOM 390 CB ASN A 29 12.948 5.653 -5.224 1.00 0.00 C ATOM 391 CG ASN A 29 12.235 6.541 -6.225 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.017 6.461 -6.386 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.993 7.393 -6.905 1.00 0.00 N ATOM 0 H ASN A 29 11.569 6.948 -3.599 1.00 0.00 H new ATOM 0 HA ASN A 29 11.309 4.334 -4.786 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.678 6.245 -4.672 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.502 4.881 -5.758 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.569 8.015 -7.593 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.999 7.425 -6.739 1.00 0.00 H new ATOM 400 N VAL A 30 13.049 4.747 -2.073 1.00 0.00 N ATOM 401 CA VAL A 30 13.788 4.056 -1.023 1.00 0.00 C ATOM 402 C VAL A 30 12.883 3.104 -0.250 1.00 0.00 C ATOM 403 O VAL A 30 13.303 2.016 0.146 1.00 0.00 O ATOM 404 CB VAL A 30 14.427 5.053 -0.038 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.430 6.134 0.351 1.00 0.00 C ATOM 406 CG2 VAL A 30 14.944 4.325 1.194 1.00 0.00 C ATOM 0 H VAL A 30 12.781 5.703 -1.840 1.00 0.00 H new ATOM 0 HA VAL A 30 14.576 3.485 -1.513 1.00 0.00 H new ATOM 0 HB VAL A 30 15.272 5.533 -0.531 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.900 6.829 1.047 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.112 6.674 -0.541 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.563 5.675 0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.392 5.044 1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.117 3.817 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.693 3.592 0.896 1.00 0.00 H new ATOM 416 N HIS A 31 11.638 3.519 -0.040 1.00 0.00 N ATOM 417 CA HIS A 31 10.672 2.701 0.685 1.00 0.00 C ATOM 418 C HIS A 31 10.225 1.511 -0.159 1.00 0.00 C ATOM 419 O HIS A 31 9.677 0.539 0.361 1.00 0.00 O ATOM 420 CB HIS A 31 9.459 3.542 1.084 1.00 0.00 C ATOM 421 CG HIS A 31 8.263 2.724 1.464 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.240 2.251 0.715 1.00 0.00 N flip ATOM 423 CD2 HIS A 31 8.017 2.304 2.755 1.00 0.00 C flip ATOM 424 CE1 HIS A 31 6.404 1.560 1.557 1.00 0.00 C flip ATOM 425 NE2 HIS A 31 6.896 1.606 2.782 1.00 0.00 N flip ATOM 0 H HIS A 31 11.274 4.416 -0.361 1.00 0.00 H new ATOM 0 HA HIS A 31 11.156 2.323 1.586 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.732 4.183 1.922 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.192 4.197 0.255 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.113 2.383 -0.288 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.643 2.513 3.610 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.492 1.060 1.265 1.00 0.00 H new ATOM 433 N HIS A 32 10.463 1.595 -1.464 1.00 0.00 N ATOM 434 CA HIS A 32 10.085 0.525 -2.381 1.00 0.00 C ATOM 435 C HIS A 32 10.979 -0.696 -2.188 1.00 0.00 C ATOM 436 O HIS A 32 10.518 -1.835 -2.262 1.00 0.00 O ATOM 437 CB HIS A 32 10.170 1.010 -3.828 1.00 0.00 C ATOM 438 CG HIS A 32 8.896 1.616 -4.332 1.00 0.00 C ATOM 439 ND1 HIS A 32 7.637 1.568 -3.838 1.00 0.00 N flip ATOM 440 CD2 HIS A 32 8.828 2.379 -5.479 1.00 0.00 C flip ATOM 441 CE1 HIS A 32 6.839 2.295 -4.687 1.00 0.00 C flip ATOM 442 NE2 HIS A 32 7.581 2.774 -5.668 1.00 0.00 N flip ATOM 0 H HIS A 32 10.916 2.393 -1.910 1.00 0.00 H new ATOM 0 HA HIS A 32 9.056 0.239 -2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.970 1.746 -3.910 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.442 0.171 -4.468 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.663 2.616 -6.122 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.776 2.450 -4.571 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.248 3.351 -6.441 1.00 0.00 H new ATOM 450 N LYS A 33 12.262 -0.452 -1.942 1.00 0.00 N ATOM 451 CA LYS A 33 13.222 -1.530 -1.738 1.00 0.00 C ATOM 452 C LYS A 33 12.833 -2.384 -0.535 1.00 0.00 C ATOM 453 O LYS A 33 13.348 -3.488 -0.353 1.00 0.00 O ATOM 454 CB LYS A 33 14.627 -0.959 -1.539 1.00 0.00 C ATOM 455 CG LYS A 33 15.323 -0.590 -2.837 1.00 0.00 C ATOM 456 CD LYS A 33 15.046 0.852 -3.228 1.00 0.00 C ATOM 457 CE LYS A 33 16.083 1.798 -2.642 1.00 0.00 C ATOM 458 NZ LYS A 33 17.452 1.504 -3.149 1.00 0.00 N ATOM 0 H LYS A 33 12.661 0.485 -1.879 1.00 0.00 H new ATOM 0 HA LYS A 33 13.216 -2.161 -2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.564 -0.074 -0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 33 15.235 -1.690 -1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.397 -0.739 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.987 -1.255 -3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.043 0.941 -4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.053 1.140 -2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.817 2.826 -2.889 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.074 1.719 -1.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.054 2.343 -3.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.857 0.709 -2.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.403 1.254 -4.157 1.00 0.00 H new ATOM 472 N LEU A 34 11.923 -1.867 0.282 1.00 0.00 N ATOM 473 CA LEU A 34 11.464 -2.584 1.467 1.00 0.00 C ATOM 474 C LEU A 34 10.379 -3.593 1.107 1.00 0.00 C ATOM 475 O LEU A 34 10.313 -4.681 1.682 1.00 0.00 O ATOM 476 CB LEU A 34 10.933 -1.598 2.510 1.00 0.00 C ATOM 477 CG LEU A 34 11.948 -0.598 3.066 1.00 0.00 C ATOM 478 CD1 LEU A 34 11.250 0.461 3.904 1.00 0.00 C ATOM 479 CD2 LEU A 34 13.009 -1.317 3.887 1.00 0.00 C ATOM 0 H LEU A 34 11.488 -0.954 0.146 1.00 0.00 H new ATOM 0 HA LEU A 34 12.313 -3.125 1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.108 -1.040 2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.521 -2.168 3.343 1.00 0.00 H new ATOM 0 HG LEU A 34 12.439 -0.103 2.228 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.988 1.163 4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.528 0.996 3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.732 -0.016 4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.723 -0.591 4.275 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.534 -1.839 4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.531 -2.037 3.257 1.00 0.00 H new ATOM 491 N HIS A 35 9.531 -3.228 0.151 1.00 0.00 N ATOM 492 CA HIS A 35 8.450 -4.103 -0.288 1.00 0.00 C ATOM 493 C HIS A 35 9.003 -5.335 -0.997 1.00 0.00 C ATOM 494 O HIS A 35 8.892 -6.455 -0.497 1.00 0.00 O ATOM 495 CB HIS A 35 7.500 -3.348 -1.218 1.00 0.00 C ATOM 496 CG HIS A 35 6.374 -2.669 -0.501 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.267 -3.342 -0.029 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.188 -1.368 -0.175 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.448 -2.485 0.555 1.00 0.00 C ATOM 500 NE2 HIS A 35 4.985 -1.280 0.481 1.00 0.00 N ATOM 0 H HIS A 35 9.572 -2.332 -0.335 1.00 0.00 H new ATOM 0 HA HIS A 35 7.899 -4.430 0.594 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.067 -2.602 -1.776 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.088 -4.046 -1.947 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.105 -4.345 -0.117 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.861 -0.551 -0.391 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.501 -2.728 1.014 1.00 0.00 H new