USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=8 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 55:sc= 0.177 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -2.31 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.3! C(o=-7.9!,f=-8.9!) USER MOD Set 1.4: A 32 HIS :FLIP no HD1:sc= -1.28 F(o=-9,f=-7.9) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.216 X(o=-7.9,f=-8.3) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= -0.0356 (180deg=-0.263) 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= -1.69 K(o=-1.7,f=-6.8!) USER MOD Single : A 33 LYS NZ :NH3+ 157:sc= -0.0692 (180deg=-0.438) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.280 11.791 -4.122 1.00 0.00 N ATOM 139 CA PHE A 13 3.837 10.461 -4.341 1.00 0.00 C ATOM 140 C PHE A 13 3.258 9.458 -3.347 1.00 0.00 C ATOM 141 O PHE A 13 2.956 9.802 -2.204 1.00 0.00 O ATOM 142 CB PHE A 13 5.362 10.497 -4.215 1.00 0.00 C ATOM 143 CG PHE A 13 6.045 11.136 -5.391 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.288 10.410 -6.546 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.443 12.462 -5.341 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.917 10.995 -7.628 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.072 13.053 -6.421 1.00 0.00 C ATOM 148 CZ PHE A 13 7.309 12.318 -7.566 1.00 0.00 C ATOM 0 HA PHE A 13 3.569 10.144 -5.349 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.631 11.040 -3.309 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.733 9.479 -4.098 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.982 9.376 -6.601 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.260 13.041 -4.448 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.102 10.418 -8.522 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.377 14.088 -6.369 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.800 12.777 -8.411 1.00 0.00 H new ATOM 158 N LYS A 14 3.104 8.216 -3.792 1.00 0.00 N ATOM 159 CA LYS A 14 2.561 7.161 -2.944 1.00 0.00 C ATOM 160 C LYS A 14 3.007 5.786 -3.432 1.00 0.00 C ATOM 161 O LYS A 14 3.088 5.541 -4.636 1.00 0.00 O ATOM 162 CB LYS A 14 1.033 7.234 -2.919 1.00 0.00 C ATOM 163 CG LYS A 14 0.495 8.537 -2.353 1.00 0.00 C ATOM 164 CD LYS A 14 -0.943 8.390 -1.885 1.00 0.00 C ATOM 165 CE LYS A 14 -1.892 8.186 -3.055 1.00 0.00 C ATOM 166 NZ LYS A 14 -2.270 9.476 -3.695 1.00 0.00 N ATOM 0 H LYS A 14 3.348 7.915 -4.736 1.00 0.00 H new ATOM 0 HA LYS A 14 2.942 7.310 -1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.655 7.105 -3.933 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.648 6.404 -2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.119 8.858 -1.519 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.553 9.316 -3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.020 7.544 -1.201 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.238 9.279 -1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.422 7.538 -3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.791 7.676 -2.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.918 9.293 -4.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.741 10.085 -2.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.415 9.952 -4.049 1.00 0.00 H new ATOM 180 N CYS A 15 3.294 4.893 -2.491 1.00 0.00 N ATOM 181 CA CYS A 15 3.731 3.543 -2.825 1.00 0.00 C ATOM 182 C CYS A 15 2.627 2.778 -3.551 1.00 0.00 C ATOM 183 O CYS A 15 1.494 2.702 -3.076 1.00 0.00 O ATOM 184 CB CYS A 15 4.141 2.789 -1.559 1.00 0.00 C ATOM 185 SG CYS A 15 4.988 1.208 -1.876 1.00 0.00 S ATOM 0 H CYS A 15 3.232 5.080 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 15 4.592 3.621 -3.488 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.796 3.427 -0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.252 2.598 -0.959 1.00 0.00 H new ATOM 0 HG CYS A 15 6.012 1.412 -2.650 1.00 0.00 H new ATOM 190 N VAL A 16 2.967 2.213 -4.705 1.00 0.00 N ATOM 191 CA VAL A 16 2.007 1.453 -5.496 1.00 0.00 C ATOM 192 C VAL A 16 1.818 0.050 -4.931 1.00 0.00 C ATOM 193 O VAL A 16 1.223 -0.814 -5.575 1.00 0.00 O ATOM 194 CB VAL A 16 2.451 1.346 -6.967 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.559 0.315 -7.117 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.266 1.001 -7.857 1.00 0.00 C ATOM 0 H VAL A 16 3.900 2.267 -5.113 1.00 0.00 H new ATOM 0 HA VAL A 16 1.061 1.992 -5.448 1.00 0.00 H new ATOM 0 HB VAL A 16 2.843 2.313 -7.281 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.860 0.253 -8.163 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.415 0.610 -6.510 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.198 -0.658 -6.785 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.598 0.929 -8.893 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.842 0.047 -7.545 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.508 1.780 -7.772 1.00 0.00 H new ATOM 206 N GLU A 17 2.327 -0.170 -3.723 1.00 0.00 N ATOM 207 CA GLU A 17 2.214 -1.469 -3.071 1.00 0.00 C ATOM 208 C GLU A 17 1.372 -1.370 -1.802 1.00 0.00 C ATOM 209 O GLU A 17 0.658 -2.307 -1.443 1.00 0.00 O ATOM 210 CB GLU A 17 3.602 -2.017 -2.733 1.00 0.00 C ATOM 211 CG GLU A 17 4.525 -2.122 -3.935 1.00 0.00 C ATOM 212 CD GLU A 17 5.909 -2.621 -3.567 1.00 0.00 C ATOM 213 OE1 GLU A 17 6.748 -1.791 -3.158 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.153 -3.839 -3.688 1.00 0.00 O ATOM 0 H GLU A 17 2.822 0.535 -3.176 1.00 0.00 H new ATOM 0 HA GLU A 17 1.720 -2.152 -3.762 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.065 -1.373 -1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.494 -3.003 -2.282 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.084 -2.796 -4.669 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.610 -1.144 -4.410 1.00 0.00 H new ATOM 221 N CYS A 18 1.459 -0.228 -1.128 1.00 0.00 N ATOM 222 CA CYS A 18 0.707 -0.005 0.100 1.00 0.00 C ATOM 223 C CYS A 18 -0.082 1.299 0.026 1.00 0.00 C ATOM 224 O CYS A 18 -1.147 1.427 0.628 1.00 0.00 O ATOM 225 CB CYS A 18 1.652 0.026 1.303 1.00 0.00 C ATOM 226 SG CYS A 18 2.815 1.428 1.299 1.00 0.00 S ATOM 0 H CYS A 18 2.044 0.558 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 18 0.003 -0.829 0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.059 0.063 2.217 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.220 -0.904 1.329 1.00 0.00 H new ATOM 0 HG CYS A 18 3.570 1.368 2.355 1.00 0.00 H new ATOM 231 N GLY A 19 0.449 2.264 -0.719 1.00 0.00 N ATOM 232 CA GLY A 19 -0.218 3.545 -0.859 1.00 0.00 C ATOM 233 C GLY A 19 0.361 4.604 0.059 1.00 0.00 C ATOM 234 O GLY A 19 -0.329 5.548 0.444 1.00 0.00 O ATOM 0 H GLY A 19 1.329 2.181 -1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.138 3.882 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.280 3.424 -0.644 1.00 0.00 H new ATOM 238 N LYS A 20 1.632 4.447 0.413 1.00 0.00 N ATOM 239 CA LYS A 20 2.304 5.396 1.292 1.00 0.00 C ATOM 240 C LYS A 20 2.140 6.823 0.779 1.00 0.00 C ATOM 241 O LYS A 20 1.423 7.066 -0.191 1.00 0.00 O ATOM 242 CB LYS A 20 3.791 5.052 1.406 1.00 0.00 C ATOM 243 CG LYS A 20 4.124 4.182 2.606 1.00 0.00 C ATOM 244 CD LYS A 20 4.555 5.019 3.799 1.00 0.00 C ATOM 245 CE LYS A 20 3.382 5.779 4.400 1.00 0.00 C ATOM 246 NZ LYS A 20 2.390 4.862 5.026 1.00 0.00 N ATOM 0 H LYS A 20 2.218 3.671 0.104 1.00 0.00 H new ATOM 0 HA LYS A 20 1.844 5.328 2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.107 4.540 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.365 5.976 1.467 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.254 3.584 2.876 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.920 3.486 2.342 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.998 4.373 4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.327 5.724 3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.749 6.482 5.148 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.893 6.367 3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.749 5.408 5.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.839 4.387 4.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.888 4.150 5.597 1.00 0.00 H new ATOM 260 N GLY A 21 2.811 7.765 1.436 1.00 0.00 N ATOM 261 CA GLY A 21 2.727 9.156 1.031 1.00 0.00 C ATOM 262 C GLY A 21 4.062 9.868 1.122 1.00 0.00 C ATOM 263 O GLY A 21 4.597 10.062 2.214 1.00 0.00 O ATOM 0 H GLY A 21 3.411 7.589 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.358 9.211 0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.000 9.671 1.660 1.00 0.00 H new ATOM 267 N PHE A 22 4.603 10.258 -0.027 1.00 0.00 N ATOM 268 CA PHE A 22 5.885 10.951 -0.073 1.00 0.00 C ATOM 269 C PHE A 22 5.787 12.222 -0.912 1.00 0.00 C ATOM 270 O PHE A 22 4.807 12.434 -1.625 1.00 0.00 O ATOM 271 CB PHE A 22 6.966 10.031 -0.645 1.00 0.00 C ATOM 272 CG PHE A 22 7.038 8.695 0.037 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.236 7.645 -0.381 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.907 8.488 1.096 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.300 6.414 0.244 1.00 0.00 C ATOM 276 CE2 PHE A 22 7.976 7.260 1.725 1.00 0.00 C ATOM 277 CZ PHE A 22 7.170 6.221 1.299 1.00 0.00 C ATOM 0 H PHE A 22 4.173 10.106 -0.939 1.00 0.00 H new ATOM 0 HA PHE A 22 6.156 11.229 0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.777 9.878 -1.707 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.934 10.525 -0.562 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.553 7.790 -1.205 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.538 9.297 1.434 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.670 5.604 -0.092 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.659 7.112 2.549 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.221 5.260 1.790 1.00 0.00 H new ATOM 287 N SER A 23 6.811 13.065 -0.819 1.00 0.00 N ATOM 288 CA SER A 23 6.839 14.317 -1.565 1.00 0.00 C ATOM 289 C SER A 23 7.992 14.328 -2.565 1.00 0.00 C ATOM 290 O SER A 23 8.009 15.129 -3.500 1.00 0.00 O ATOM 291 CB SER A 23 6.969 15.503 -0.608 1.00 0.00 C ATOM 292 OG SER A 23 7.175 16.712 -1.318 1.00 0.00 O ATOM 0 H SER A 23 7.631 12.903 -0.235 1.00 0.00 H new ATOM 0 HA SER A 23 5.902 14.404 -2.115 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.068 15.584 0.000 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.801 15.333 0.076 1.00 0.00 H new ATOM 0 HG SER A 23 7.253 17.455 -0.683 1.00 0.00 H new ATOM 298 N ARG A 24 8.953 13.434 -2.360 1.00 0.00 N ATOM 299 CA ARG A 24 10.110 13.340 -3.242 1.00 0.00 C ATOM 300 C ARG A 24 10.246 11.932 -3.813 1.00 0.00 C ATOM 301 O ARG A 24 10.038 10.943 -3.110 1.00 0.00 O ATOM 302 CB ARG A 24 11.385 13.721 -2.487 1.00 0.00 C ATOM 303 CG ARG A 24 12.661 13.281 -3.186 1.00 0.00 C ATOM 304 CD ARG A 24 12.950 14.138 -4.408 1.00 0.00 C ATOM 305 NE ARG A 24 13.236 15.524 -4.050 1.00 0.00 N ATOM 306 CZ ARG A 24 13.875 16.373 -4.847 1.00 0.00 C ATOM 307 NH1 ARG A 24 14.292 15.978 -6.042 1.00 0.00 N ATOM 308 NH2 ARG A 24 14.097 17.619 -4.450 1.00 0.00 N ATOM 0 H ARG A 24 8.954 12.764 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 24 9.963 14.035 -4.068 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.408 14.802 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.354 13.277 -1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.498 13.343 -2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.572 12.237 -3.485 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.799 13.721 -4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.094 14.107 -5.083 1.00 0.00 H new ATOM 0 HE ARG A 24 12.928 15.859 -3.137 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.122 15.021 -6.351 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.783 16.631 -6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.777 17.926 -3.532 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.588 18.270 -5.063 1.00 0.00 H new ATOM 322 N ARG A 25 10.595 11.849 -5.093 1.00 0.00 N ATOM 323 CA ARG A 25 10.756 10.562 -5.759 1.00 0.00 C ATOM 324 C ARG A 25 11.611 9.618 -4.919 1.00 0.00 C ATOM 325 O ARG A 25 11.202 8.497 -4.617 1.00 0.00 O ATOM 326 CB ARG A 25 11.393 10.754 -7.137 1.00 0.00 C ATOM 327 CG ARG A 25 10.381 10.964 -8.252 1.00 0.00 C ATOM 328 CD ARG A 25 9.693 9.663 -8.632 1.00 0.00 C ATOM 329 NE ARG A 25 10.605 8.734 -9.294 1.00 0.00 N ATOM 330 CZ ARG A 25 10.428 7.417 -9.312 1.00 0.00 C ATOM 331 NH1 ARG A 25 9.379 6.878 -8.708 1.00 0.00 N ATOM 332 NH2 ARG A 25 11.302 6.638 -9.935 1.00 0.00 N ATOM 0 H ARG A 25 10.772 12.658 -5.689 1.00 0.00 H new ATOM 0 HA ARG A 25 9.768 10.118 -5.881 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.065 11.612 -7.101 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.003 9.881 -7.371 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.635 11.692 -7.935 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.882 11.381 -9.126 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.285 9.194 -7.737 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.852 9.877 -9.291 1.00 0.00 H new ATOM 0 HE ARG A 25 11.423 9.117 -9.769 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.705 7.474 -8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.246 5.867 -8.723 1.00 0.00 H new ATOM 0 HH21 ARG A 25 12.111 7.050 -10.401 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.165 5.627 -9.948 1.00 0.00 H new ATOM 346 N SER A 26 12.800 10.080 -4.544 1.00 0.00 N ATOM 347 CA SER A 26 13.715 9.276 -3.742 1.00 0.00 C ATOM 348 C SER A 26 13.035 8.792 -2.465 1.00 0.00 C ATOM 349 O SER A 26 13.147 7.625 -2.093 1.00 0.00 O ATOM 350 CB SER A 26 14.966 10.083 -3.394 1.00 0.00 C ATOM 351 OG SER A 26 15.923 10.017 -4.437 1.00 0.00 O ATOM 0 H SER A 26 13.152 11.007 -4.783 1.00 0.00 H new ATOM 0 HA SER A 26 14.006 8.406 -4.330 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.693 11.122 -3.212 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.403 9.702 -2.471 1.00 0.00 H new ATOM 0 HG SER A 26 16.712 10.543 -4.190 1.00 0.00 H new ATOM 357 N ALA A 27 12.330 9.700 -1.797 1.00 0.00 N ATOM 358 CA ALA A 27 11.631 9.367 -0.562 1.00 0.00 C ATOM 359 C ALA A 27 10.707 8.170 -0.760 1.00 0.00 C ATOM 360 O ALA A 27 10.581 7.318 0.120 1.00 0.00 O ATOM 361 CB ALA A 27 10.841 10.568 -0.063 1.00 0.00 C ATOM 0 H ALA A 27 12.228 10.671 -2.091 1.00 0.00 H new ATOM 0 HA ALA A 27 12.376 9.098 0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.324 10.305 0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.522 11.398 0.126 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.111 10.862 -0.817 1.00 0.00 H new ATOM 367 N LEU A 28 10.063 8.111 -1.921 1.00 0.00 N ATOM 368 CA LEU A 28 9.149 7.018 -2.234 1.00 0.00 C ATOM 369 C LEU A 28 9.902 5.836 -2.837 1.00 0.00 C ATOM 370 O LEU A 28 9.472 4.689 -2.719 1.00 0.00 O ATOM 371 CB LEU A 28 8.065 7.494 -3.202 1.00 0.00 C ATOM 372 CG LEU A 28 7.326 6.400 -3.974 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.557 5.500 -3.020 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.389 7.014 -5.004 1.00 0.00 C ATOM 0 H LEU A 28 10.157 8.807 -2.661 1.00 0.00 H new ATOM 0 HA LEU A 28 8.680 6.692 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.332 8.072 -2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.522 8.173 -3.922 1.00 0.00 H new ATOM 0 HG LEU A 28 8.063 5.792 -4.499 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.038 4.728 -3.587 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.251 5.032 -2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.830 6.094 -2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.872 6.221 -5.544 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.658 7.646 -4.500 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.965 7.615 -5.707 1.00 0.00 H new ATOM 386 N ASN A 29 11.027 6.124 -3.482 1.00 0.00 N ATOM 387 CA ASN A 29 11.841 5.084 -4.102 1.00 0.00 C ATOM 388 C ASN A 29 12.577 4.267 -3.045 1.00 0.00 C ATOM 389 O ASN A 29 12.791 3.066 -3.211 1.00 0.00 O ATOM 390 CB ASN A 29 12.846 5.706 -5.074 1.00 0.00 C ATOM 391 CG ASN A 29 12.171 6.496 -6.178 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.953 6.428 -6.349 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.960 7.249 -6.935 1.00 0.00 N ATOM 0 H ASN A 29 11.396 7.069 -3.589 1.00 0.00 H new ATOM 0 HA ASN A 29 11.177 4.418 -4.653 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.522 6.361 -4.524 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.455 4.918 -5.516 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.562 7.802 -7.694 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.964 7.275 -6.757 1.00 0.00 H new ATOM 400 N VAL A 30 12.962 4.926 -1.957 1.00 0.00 N ATOM 401 CA VAL A 30 13.673 4.261 -0.872 1.00 0.00 C ATOM 402 C VAL A 30 12.752 3.315 -0.110 1.00 0.00 C ATOM 403 O VAL A 30 13.125 2.183 0.201 1.00 0.00 O ATOM 404 CB VAL A 30 14.273 5.280 0.114 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.181 6.163 0.700 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.042 4.567 1.216 1.00 0.00 C ATOM 0 H VAL A 30 12.793 5.920 -1.804 1.00 0.00 H new ATOM 0 HA VAL A 30 14.481 3.689 -1.328 1.00 0.00 H new ATOM 0 HB VAL A 30 14.970 5.918 -0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.624 6.877 1.395 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.679 6.702 -0.103 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.457 5.543 1.229 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.459 5.303 1.903 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.369 3.904 1.759 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.850 3.983 0.776 1.00 0.00 H new ATOM 416 N HIS A 31 11.545 3.786 0.189 1.00 0.00 N ATOM 417 CA HIS A 31 10.568 2.981 0.914 1.00 0.00 C ATOM 418 C HIS A 31 10.146 1.768 0.091 1.00 0.00 C ATOM 419 O HIS A 31 9.699 0.759 0.638 1.00 0.00 O ATOM 420 CB HIS A 31 9.342 3.825 1.267 1.00 0.00 C ATOM 421 CG HIS A 31 8.122 3.011 1.569 1.00 0.00 C ATOM 422 ND1 HIS A 31 7.737 2.680 2.851 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.198 2.462 0.747 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.630 1.961 2.804 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.281 1.815 1.539 1.00 0.00 N ATOM 0 H HIS A 31 11.220 4.720 -0.059 1.00 0.00 H new ATOM 0 HA HIS A 31 11.034 2.629 1.834 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.576 4.448 2.130 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.124 4.498 0.438 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.184 2.521 -0.331 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.100 1.561 3.656 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.464 1.305 1.204 1.00 0.00 H new ATOM 433 N HIS A 32 10.289 1.873 -1.226 1.00 0.00 N ATOM 434 CA HIS A 32 9.922 0.784 -2.124 1.00 0.00 C ATOM 435 C HIS A 32 10.744 -0.466 -1.827 1.00 0.00 C ATOM 436 O HIS A 32 10.225 -1.583 -1.847 1.00 0.00 O ATOM 437 CB HIS A 32 10.123 1.206 -3.580 1.00 0.00 C ATOM 438 CG HIS A 32 8.930 1.888 -4.176 1.00 0.00 C ATOM 439 ND1 HIS A 32 7.606 1.688 -3.980 1.00 0.00 N flip ATOM 440 CD2 HIS A 32 9.030 2.911 -5.096 1.00 0.00 C flip ATOM 441 CE1 HIS A 32 6.936 2.585 -4.776 1.00 0.00 C flip ATOM 442 NE2 HIS A 32 7.818 3.312 -5.438 1.00 0.00 N flip ATOM 0 H HIS A 32 10.656 2.701 -1.695 1.00 0.00 H new ATOM 0 HA HIS A 32 8.869 0.552 -1.962 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.982 1.875 -3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.363 0.325 -4.175 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.954 3.320 -5.477 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.863 2.680 -4.849 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.601 4.056 -6.101 1.00 0.00 H new ATOM 450 N LYS A 33 12.029 -0.272 -1.551 1.00 0.00 N ATOM 451 CA LYS A 33 12.924 -1.383 -1.249 1.00 0.00 C ATOM 452 C LYS A 33 12.430 -2.164 -0.036 1.00 0.00 C ATOM 453 O LYS A 33 12.826 -3.310 0.180 1.00 0.00 O ATOM 454 CB LYS A 33 14.342 -0.867 -0.995 1.00 0.00 C ATOM 455 CG LYS A 33 15.126 -0.589 -2.266 1.00 0.00 C ATOM 456 CD LYS A 33 14.992 0.861 -2.698 1.00 0.00 C ATOM 457 CE LYS A 33 16.105 1.721 -2.118 1.00 0.00 C ATOM 458 NZ LYS A 33 17.435 1.360 -2.684 1.00 0.00 N ATOM 0 H LYS A 33 12.475 0.645 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 33 12.937 -2.052 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.286 0.048 -0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.884 -1.599 -0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.178 -0.826 -2.105 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.771 -1.241 -3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.014 0.921 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.026 1.250 -2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.896 2.771 -2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.127 1.605 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.083 2.168 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.822 0.544 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.330 1.116 -3.690 1.00 0.00 H new ATOM 472 N LEU A 34 11.564 -1.538 0.753 1.00 0.00 N ATOM 473 CA LEU A 34 11.015 -2.176 1.944 1.00 0.00 C ATOM 474 C LEU A 34 9.932 -3.184 1.573 1.00 0.00 C ATOM 475 O LEU A 34 9.403 -3.889 2.433 1.00 0.00 O ATOM 476 CB LEU A 34 10.441 -1.121 2.893 1.00 0.00 C ATOM 477 CG LEU A 34 11.432 -0.081 3.418 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.695 1.151 3.920 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.294 -0.676 4.522 1.00 0.00 C ATOM 0 H LEU A 34 11.227 -0.589 0.589 1.00 0.00 H new ATOM 0 HA LEU A 34 11.823 -2.708 2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.635 -0.598 2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.996 -1.632 3.746 1.00 0.00 H new ATOM 0 HG LEU A 34 12.084 0.219 2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.416 1.880 4.290 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.121 1.590 3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.019 0.867 4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.993 0.078 4.884 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.657 -1.005 5.344 1.00 0.00 H new ATOM 0 HD23 LEU A 34 12.850 -1.528 4.130 1.00 0.00 H new ATOM 491 N HIS A 35 9.609 -3.249 0.285 1.00 0.00 N ATOM 492 CA HIS A 35 8.591 -4.174 -0.202 1.00 0.00 C ATOM 493 C HIS A 35 9.226 -5.314 -0.992 1.00 0.00 C ATOM 494 O HIS A 35 8.783 -6.460 -0.915 1.00 0.00 O ATOM 495 CB HIS A 35 7.576 -3.435 -1.075 1.00 0.00 C ATOM 496 CG HIS A 35 6.530 -2.705 -0.291 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.551 -3.347 0.438 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.314 -1.379 -0.123 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.777 -2.447 1.019 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.219 -1.246 0.695 1.00 0.00 N ATOM 0 H HIS A 35 10.037 -2.673 -0.440 1.00 0.00 H new ATOM 0 HA HIS A 35 8.076 -4.597 0.661 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.105 -2.724 -1.710 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.089 -4.151 -1.736 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.441 -4.358 0.516 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.895 -0.576 -0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.927 -2.658 1.651 1.00 0.00 H new