USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 14 CYS SG : rot -139:sc= 0.748 USER MOD Set 1.2: A 16 ASN :FLIP amide:sc= 0.347 X(o=1.4,f=1.7) USER MOD Set 1.3: A 17 CYS SG : rot -160:sc= 0.884 USER MOD Set 1.4: A 30 HIS :FLIP no HD1:sc= -0.241 F(o=1,f=1.7) USER MOD Single : A 12 TYR OH : rot 180:sc= -0.178 USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0638) USER MOD Single : A 26 ASN : amide:sc= -4.44! C(o=-4.4!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -4.839 -2.263 -0.498 1.00 0.36 N ATOM 161 CA TYR A 12 -3.762 -2.193 -1.470 1.00 0.21 C ATOM 162 C TYR A 12 -2.586 -3.016 -0.973 1.00 0.17 C ATOM 163 O TYR A 12 -2.163 -2.860 0.169 1.00 0.22 O ATOM 164 CB TYR A 12 -3.349 -0.738 -1.678 1.00 0.26 C ATOM 165 CG TYR A 12 -4.524 0.175 -1.924 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.000 1.006 -0.921 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.141 0.221 -3.165 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.061 1.859 -1.150 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.204 1.066 -3.401 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.711 1.827 -2.359 1.00 0.43 C ATOM 171 OH TYR A 12 -7.714 2.734 -2.625 1.00 0.52 O ATOM 0 HA TYR A 12 -4.099 -2.596 -2.425 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -2.803 -0.391 -0.801 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.664 -0.677 -2.524 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -4.534 0.986 0.053 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.783 -0.416 -3.960 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -6.378 2.548 -0.382 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.638 1.135 -4.388 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.069 2.575 -3.525 1.00 0.52 H new ATOM 181 N VAL A 13 -2.076 -3.900 -1.814 1.00 0.18 N ATOM 182 CA VAL A 13 -1.029 -4.821 -1.396 1.00 0.20 C ATOM 183 C VAL A 13 0.316 -4.464 -2.021 1.00 0.19 C ATOM 184 O VAL A 13 0.450 -4.429 -3.245 1.00 0.29 O ATOM 185 CB VAL A 13 -1.377 -6.278 -1.774 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.410 -7.252 -1.115 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.815 -6.610 -1.403 1.00 0.43 C ATOM 0 H VAL A 13 -2.367 -4.001 -2.786 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.957 -4.733 -0.312 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.278 -6.378 -2.855 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.674 -8.272 -1.395 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.606 -7.036 -1.446 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.469 -7.146 -0.032 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -3.033 -7.641 -1.680 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.951 -6.486 -0.329 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.492 -5.941 -1.934 1.00 0.43 H new ATOM 197 N CYS A 14 1.305 -4.188 -1.180 1.00 0.16 N ATOM 198 CA CYS A 14 2.679 -4.047 -1.645 1.00 0.22 C ATOM 199 C CYS A 14 3.220 -5.429 -1.995 1.00 0.23 C ATOM 200 O CYS A 14 3.283 -6.306 -1.135 1.00 0.21 O ATOM 201 CB CYS A 14 3.557 -3.383 -0.575 1.00 0.26 C ATOM 202 SG CYS A 14 5.337 -3.378 -0.940 1.00 0.59 S ATOM 0 H CYS A 14 1.182 -4.058 -0.176 1.00 0.16 H new ATOM 0 HA CYS A 14 2.697 -3.407 -2.527 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.225 -2.353 -0.442 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.397 -3.895 0.374 1.00 0.26 H new ATOM 0 HG CYS A 14 6.003 -3.651 0.143 1.00 0.59 H new ATOM 207 N PRO A 15 3.628 -5.640 -3.255 1.00 0.33 N ATOM 208 CA PRO A 15 4.028 -6.965 -3.745 1.00 0.42 C ATOM 209 C PRO A 15 5.330 -7.442 -3.117 1.00 0.45 C ATOM 210 O PRO A 15 5.658 -8.629 -3.149 1.00 0.57 O ATOM 211 CB PRO A 15 4.204 -6.749 -5.249 1.00 0.53 C ATOM 212 CG PRO A 15 4.511 -5.298 -5.393 1.00 0.61 C ATOM 213 CD PRO A 15 3.750 -4.604 -4.297 1.00 0.41 C ATOM 0 HA PRO A 15 3.295 -7.732 -3.496 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.011 -7.365 -5.645 1.00 0.53 H new ATOM 0 HB3 PRO A 15 3.300 -7.018 -5.796 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.582 -5.114 -5.302 1.00 0.61 H new ATOM 0 HG3 PRO A 15 4.207 -4.930 -6.373 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.284 -3.727 -3.931 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.773 -4.263 -4.640 1.00 0.41 H new ATOM 221 N ASN A 16 6.065 -6.510 -2.538 1.00 0.42 N ATOM 222 CA ASN A 16 7.348 -6.818 -1.939 1.00 0.51 C ATOM 223 C ASN A 16 7.199 -7.196 -0.467 1.00 0.41 C ATOM 224 O ASN A 16 7.810 -8.160 -0.005 1.00 0.56 O ATOM 225 CB ASN A 16 8.287 -5.621 -2.090 1.00 0.66 C ATOM 226 CG ASN A 16 9.594 -5.796 -1.341 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.587 -6.364 -2.001 1.00 1.24 O flip ATOM 228 ND2 ASN A 16 9.706 -5.415 -0.175 1.00 1.05 N flip ATOM 0 H ASN A 16 5.792 -5.529 -2.471 1.00 0.42 H new ATOM 0 HA ASN A 16 7.772 -7.678 -2.458 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.499 -5.463 -3.148 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.784 -4.724 -1.728 1.00 0.66 H new ATOM 0 HD21 ASN A 16 8.913 -4.981 0.298 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.591 -5.534 0.317 1.00 1.05 H new ATOM 235 N CYS A 17 6.368 -6.460 0.262 1.00 0.26 N ATOM 236 CA CYS A 17 6.233 -6.681 1.700 1.00 0.29 C ATOM 237 C CYS A 17 5.015 -7.540 2.033 1.00 0.24 C ATOM 238 O CYS A 17 4.939 -8.132 3.107 1.00 0.36 O ATOM 239 CB CYS A 17 6.113 -5.346 2.440 1.00 0.45 C ATOM 240 SG CYS A 17 7.404 -4.145 2.046 1.00 0.78 S ATOM 0 H CYS A 17 5.783 -5.713 -0.112 1.00 0.26 H new ATOM 0 HA CYS A 17 7.130 -7.209 2.024 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.143 -4.905 2.210 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.130 -5.538 3.513 1.00 0.45 H new ATOM 0 HG CYS A 17 7.470 -3.254 2.990 1.00 0.78 H new ATOM 245 N GLY A 18 4.067 -7.606 1.106 1.00 0.18 N ATOM 246 CA GLY A 18 2.804 -8.270 1.380 1.00 0.22 C ATOM 247 C GLY A 18 1.940 -7.434 2.303 1.00 0.20 C ATOM 248 O GLY A 18 0.969 -7.923 2.884 1.00 0.30 O ATOM 0 H GLY A 18 4.149 -7.212 0.169 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.274 -8.451 0.445 1.00 0.22 H new ATOM 0 HA3 GLY A 18 2.992 -9.243 1.834 1.00 0.22 H new ATOM 252 N LYS A 19 2.309 -6.165 2.421 1.00 0.14 N ATOM 253 CA LYS A 19 1.667 -5.238 3.342 1.00 0.16 C ATOM 254 C LYS A 19 0.382 -4.697 2.725 1.00 0.16 C ATOM 255 O LYS A 19 0.364 -4.330 1.548 1.00 0.21 O ATOM 256 CB LYS A 19 2.632 -4.084 3.647 1.00 0.22 C ATOM 257 CG LYS A 19 2.325 -3.322 4.927 1.00 0.31 C ATOM 258 CD LYS A 19 2.649 -4.154 6.157 1.00 0.47 C ATOM 259 CE LYS A 19 2.416 -3.376 7.443 1.00 0.68 C ATOM 260 NZ LYS A 19 3.411 -2.283 7.621 1.00 1.61 N ATOM 0 H LYS A 19 3.065 -5.749 1.878 1.00 0.14 H new ATOM 0 HA LYS A 19 1.417 -5.757 4.267 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.645 -4.482 3.711 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.617 -3.385 2.811 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.901 -2.397 4.949 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.272 -3.042 4.942 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.033 -5.053 6.160 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.688 -4.479 6.112 1.00 0.47 H new ATOM 0 HE2 LYS A 19 1.411 -2.954 7.434 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.469 -4.056 8.293 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 3.315 -1.877 8.574 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 4.371 -2.665 7.503 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 3.243 -1.542 6.911 1.00 1.61 H new ATOM 274 N ILE A 20 -0.689 -4.659 3.509 1.00 0.16 N ATOM 275 CA ILE A 20 -1.964 -4.156 3.015 1.00 0.19 C ATOM 276 C ILE A 20 -2.271 -2.779 3.595 1.00 0.15 C ATOM 277 O ILE A 20 -2.151 -2.553 4.803 1.00 0.17 O ATOM 278 CB ILE A 20 -3.133 -5.119 3.324 1.00 0.29 C ATOM 279 CG1 ILE A 20 -3.296 -5.319 4.832 1.00 1.32 C ATOM 280 CG2 ILE A 20 -2.909 -6.456 2.634 1.00 1.42 C ATOM 281 CD1 ILE A 20 -4.533 -6.098 5.211 1.00 1.77 C ATOM 0 H ILE A 20 -0.700 -4.968 4.481 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.867 -4.079 1.932 1.00 0.19 H new ATOM 0 HB ILE A 20 -4.051 -4.673 2.941 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -2.418 -5.838 5.218 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -3.329 -4.344 5.317 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.739 -7.125 2.859 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.848 -6.304 1.556 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -1.979 -6.898 2.991 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -4.581 -6.200 6.295 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.418 -5.570 4.856 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.494 -7.087 4.755 1.00 1.77 H new ATOM 293 N PHE A 21 -2.627 -1.855 2.721 1.00 0.15 N ATOM 294 CA PHE A 21 -2.975 -0.509 3.122 1.00 0.12 C ATOM 295 C PHE A 21 -4.415 -0.219 2.763 1.00 0.13 C ATOM 296 O PHE A 21 -4.939 -0.763 1.792 1.00 0.19 O ATOM 297 CB PHE A 21 -2.041 0.505 2.473 1.00 0.18 C ATOM 298 CG PHE A 21 -0.661 0.480 3.058 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.290 -0.402 2.575 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.312 1.340 4.082 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.563 -0.426 3.102 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.957 1.321 4.614 1.00 0.50 C ATOM 303 CZ PHE A 21 1.886 0.432 4.151 1.00 0.37 C ATOM 0 H PHE A 21 -2.682 -2.019 1.716 1.00 0.15 H new ATOM 0 HA PHE A 21 -2.861 -0.425 4.203 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -1.981 0.304 1.403 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.461 1.504 2.587 1.00 0.18 H new ATOM 0 HD1 PHE A 21 0.031 -1.080 1.775 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.043 2.034 4.469 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.304 -1.104 2.705 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.220 2.012 5.401 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.869 0.395 4.597 1.00 0.37 H new ATOM 313 N ARG A 22 -5.051 0.622 3.552 1.00 0.13 N ATOM 314 CA ARG A 22 -6.443 0.952 3.335 1.00 0.17 C ATOM 315 C ARG A 22 -6.571 2.249 2.547 1.00 0.14 C ATOM 316 O ARG A 22 -7.496 2.419 1.761 1.00 0.24 O ATOM 317 CB ARG A 22 -7.165 1.075 4.670 1.00 0.27 C ATOM 318 CG ARG A 22 -8.670 1.010 4.539 1.00 0.39 C ATOM 319 CD ARG A 22 -9.347 1.053 5.898 1.00 0.57 C ATOM 320 NE ARG A 22 -8.954 -0.081 6.736 1.00 1.38 N ATOM 321 CZ ARG A 22 -9.204 -0.169 8.041 1.00 1.88 C ATOM 322 NH1 ARG A 22 -9.885 0.789 8.658 1.00 1.79 N ATOM 323 NH2 ARG A 22 -8.778 -1.225 8.728 1.00 2.85 N ATOM 0 H ARG A 22 -4.624 1.090 4.351 1.00 0.13 H new ATOM 0 HA ARG A 22 -6.902 0.151 2.756 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -6.829 0.277 5.333 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.888 2.018 5.141 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.020 1.843 3.930 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -8.952 0.095 4.019 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.090 1.984 6.403 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -10.429 1.050 5.766 1.00 0.57 H new ATOM 0 HE ARG A 22 -8.457 -0.853 6.292 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.219 1.597 8.132 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -10.074 0.717 9.658 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -8.261 -1.966 8.255 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -8.969 -1.294 9.728 1.00 2.85 H new ATOM 337 N TRP A 23 -5.638 3.161 2.766 1.00 0.13 N ATOM 338 CA TRP A 23 -5.660 4.444 2.081 1.00 0.14 C ATOM 339 C TRP A 23 -4.571 4.504 1.016 1.00 0.12 C ATOM 340 O TRP A 23 -3.517 3.878 1.144 1.00 0.15 O ATOM 341 CB TRP A 23 -5.471 5.580 3.085 1.00 0.20 C ATOM 342 CG TRP A 23 -6.408 5.507 4.250 1.00 0.26 C ATOM 343 CD1 TRP A 23 -6.082 5.235 5.546 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.826 5.691 4.223 1.00 0.35 C ATOM 345 NE1 TRP A 23 -7.211 5.247 6.330 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.295 5.525 5.539 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.744 5.986 3.215 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.641 5.643 5.869 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -10.080 6.102 3.546 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.517 5.932 4.862 1.00 0.59 C ATOM 0 H TRP A 23 -4.858 3.038 3.411 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.628 4.557 1.594 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.445 5.563 3.452 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.611 6.533 2.575 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -5.082 5.039 5.904 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -7.238 5.077 7.335 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.416 6.121 2.195 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.981 5.511 6.885 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.800 6.328 2.773 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.569 6.031 5.087 1.00 0.59 H new ATOM 361 N ARG A 24 -4.844 5.263 -0.036 1.00 0.16 N ATOM 362 CA ARG A 24 -3.925 5.411 -1.156 1.00 0.20 C ATOM 363 C ARG A 24 -2.701 6.237 -0.779 1.00 0.16 C ATOM 364 O ARG A 24 -1.597 5.955 -1.236 1.00 0.18 O ATOM 365 CB ARG A 24 -4.640 6.070 -2.338 1.00 0.33 C ATOM 366 CG ARG A 24 -5.407 5.096 -3.217 1.00 0.99 C ATOM 367 CD ARG A 24 -4.466 4.297 -4.106 1.00 1.17 C ATOM 368 NE ARG A 24 -3.665 5.166 -4.969 1.00 1.84 N ATOM 369 CZ ARG A 24 -3.021 4.755 -6.061 1.00 2.36 C ATOM 370 NH1 ARG A 24 -3.077 3.482 -6.436 1.00 2.35 N ATOM 371 NH2 ARG A 24 -2.320 5.622 -6.777 1.00 3.34 N ATOM 0 H ARG A 24 -5.709 5.794 -0.137 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.587 4.413 -1.436 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.331 6.822 -1.958 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.904 6.593 -2.949 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -5.985 4.416 -2.592 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.118 5.643 -3.835 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -3.805 3.692 -3.485 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -5.045 3.608 -4.721 1.00 1.17 H new ATOM 0 HE ARG A 24 -3.595 6.152 -4.718 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -3.615 2.812 -5.887 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -2.582 3.175 -7.273 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -2.275 6.600 -6.492 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -1.826 5.311 -7.613 1.00 3.34 H new ATOM 385 N VAL A 25 -2.901 7.248 0.057 1.00 0.17 N ATOM 386 CA VAL A 25 -1.829 8.180 0.393 1.00 0.20 C ATOM 387 C VAL A 25 -0.673 7.483 1.111 1.00 0.17 C ATOM 388 O VAL A 25 0.487 7.639 0.731 1.00 0.20 O ATOM 389 CB VAL A 25 -2.345 9.370 1.240 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.277 10.240 0.413 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.054 8.891 2.499 1.00 0.47 C ATOM 0 H VAL A 25 -3.792 7.444 0.514 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.454 8.572 -0.552 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.481 9.961 1.545 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.632 11.072 1.020 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.741 10.626 -0.454 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.128 9.646 0.078 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.403 9.752 3.070 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.905 8.269 2.223 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.362 8.309 3.107 1.00 0.47 H new ATOM 401 N ASN A 26 -0.988 6.693 2.128 1.00 0.13 N ATOM 402 CA ASN A 26 0.037 5.968 2.865 1.00 0.14 C ATOM 403 C ASN A 26 0.586 4.812 2.041 1.00 0.11 C ATOM 404 O ASN A 26 1.756 4.458 2.168 1.00 0.14 O ATOM 405 CB ASN A 26 -0.493 5.453 4.207 1.00 0.18 C ATOM 406 CG ASN A 26 -1.922 4.970 4.132 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.842 5.678 4.528 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.125 3.788 3.585 1.00 0.24 N ATOM 0 H ASN A 26 -1.940 6.538 2.460 1.00 0.13 H new ATOM 0 HA ASN A 26 0.846 6.670 3.067 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.142 4.638 4.553 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.423 6.249 4.948 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -3.075 3.432 3.478 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.332 3.230 3.268 1.00 0.24 H new ATOM 415 N PHE A 27 -0.259 4.222 1.199 1.00 0.11 N ATOM 416 CA PHE A 27 0.180 3.151 0.312 1.00 0.10 C ATOM 417 C PHE A 27 1.265 3.650 -0.633 1.00 0.10 C ATOM 418 O PHE A 27 2.333 3.049 -0.737 1.00 0.12 O ATOM 419 CB PHE A 27 -0.991 2.599 -0.500 1.00 0.12 C ATOM 420 CG PHE A 27 -0.601 1.434 -1.360 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.176 0.242 -0.796 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.673 1.531 -2.737 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.171 -0.829 -1.595 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.326 0.467 -3.540 1.00 0.60 C ATOM 425 CZ PHE A 27 0.143 -0.728 -2.930 1.00 0.20 C ATOM 0 H PHE A 27 -1.246 4.466 1.113 1.00 0.11 H new ATOM 0 HA PHE A 27 0.585 2.351 0.932 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.787 2.293 0.179 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.396 3.391 -1.130 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.116 0.150 0.278 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -1.006 2.453 -3.189 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.469 -1.761 -1.137 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.409 0.540 -4.614 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.476 -1.553 -3.542 1.00 0.20 H new ATOM 435 N ILE A 28 1.003 4.766 -1.299 1.00 0.10 N ATOM 436 CA ILE A 28 1.970 5.334 -2.225 1.00 0.13 C ATOM 437 C ILE A 28 3.212 5.789 -1.469 1.00 0.15 C ATOM 438 O ILE A 28 4.325 5.684 -1.968 1.00 0.20 O ATOM 439 CB ILE A 28 1.377 6.514 -3.029 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.128 6.063 -3.794 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.408 7.081 -3.995 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.372 4.908 -4.744 1.00 0.22 C ATOM 0 H ILE A 28 0.134 5.293 -1.216 1.00 0.10 H new ATOM 0 HA ILE A 28 2.241 4.554 -2.937 1.00 0.13 H new ATOM 0 HB ILE A 28 1.096 7.298 -2.326 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.640 5.774 -3.077 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.265 6.908 -4.359 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.969 7.910 -4.550 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.274 7.436 -3.436 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.720 6.303 -4.692 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.559 4.648 -5.247 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.116 5.198 -5.486 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.735 4.046 -4.184 1.00 0.22 H new ATOM 454 N ARG A 29 3.007 6.265 -0.249 1.00 0.14 N ATOM 455 CA ARG A 29 4.107 6.651 0.626 1.00 0.18 C ATOM 456 C ARG A 29 5.017 5.449 0.893 1.00 0.15 C ATOM 457 O ARG A 29 6.242 5.549 0.818 1.00 0.19 O ATOM 458 CB ARG A 29 3.537 7.192 1.939 1.00 0.23 C ATOM 459 CG ARG A 29 4.565 7.828 2.858 1.00 0.35 C ATOM 460 CD ARG A 29 3.898 8.440 4.077 1.00 1.04 C ATOM 461 NE ARG A 29 4.851 9.110 4.958 1.00 1.81 N ATOM 462 CZ ARG A 29 4.522 10.066 5.825 1.00 2.64 C ATOM 463 NH1 ARG A 29 3.268 10.503 5.896 1.00 2.92 N ATOM 464 NH2 ARG A 29 5.446 10.594 6.616 1.00 3.61 N ATOM 0 H ARG A 29 2.082 6.394 0.160 1.00 0.14 H new ATOM 0 HA ARG A 29 4.701 7.427 0.144 1.00 0.18 H new ATOM 0 HB2 ARG A 29 2.768 7.930 1.710 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.048 6.376 2.471 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.290 7.078 3.174 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.117 8.596 2.316 1.00 0.35 H new ATOM 0 HD2 ARG A 29 3.142 9.156 3.753 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.380 7.659 4.634 1.00 1.04 H new ATOM 0 HE ARG A 29 5.830 8.828 4.906 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.554 10.106 5.285 1.00 2.92 H new ATOM 0 HH12 ARG A 29 3.020 11.235 6.561 1.00 2.92 H new ATOM 0 HH21 ARG A 29 6.411 10.268 6.561 1.00 3.61 H new ATOM 0 HH22 ARG A 29 5.192 11.326 7.279 1.00 3.61 H new ATOM 478 N HIS A 30 4.398 4.312 1.180 1.00 0.13 N ATOM 479 CA HIS A 30 5.113 3.064 1.442 1.00 0.15 C ATOM 480 C HIS A 30 5.863 2.584 0.195 1.00 0.19 C ATOM 481 O HIS A 30 6.984 2.082 0.287 1.00 0.29 O ATOM 482 CB HIS A 30 4.103 2.010 1.920 1.00 0.21 C ATOM 483 CG HIS A 30 4.643 0.619 2.102 1.00 0.25 C ATOM 484 ND1 HIS A 30 4.326 -0.521 1.440 1.00 0.31 N flip ATOM 485 CD2 HIS A 30 5.549 0.254 3.072 1.00 0.33 C flip ATOM 486 CE1 HIS A 30 5.034 -1.588 1.984 1.00 0.41 C flip ATOM 487 NE2 HIS A 30 5.750 -1.071 2.965 1.00 0.43 N flip ATOM 0 H HIS A 30 3.383 4.226 1.239 1.00 0.13 H new ATOM 0 HA HIS A 30 5.861 3.230 2.218 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.682 2.342 2.869 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.283 1.970 1.204 1.00 0.21 H new ATOM 0 HD2 HIS A 30 6.014 0.913 3.790 1.00 0.33 H new ATOM 0 HE1 HIS A 30 5.004 -2.621 1.670 1.00 0.41 H new ATOM 0 HE2 HIS A 30 6.376 -1.608 3.565 1.00 0.43 H new ATOM 495 N LEU A 31 5.245 2.749 -0.966 1.00 0.18 N ATOM 496 CA LEU A 31 5.856 2.329 -2.226 1.00 0.27 C ATOM 497 C LEU A 31 6.927 3.318 -2.683 1.00 0.33 C ATOM 498 O LEU A 31 7.915 2.934 -3.307 1.00 0.43 O ATOM 499 CB LEU A 31 4.786 2.163 -3.314 1.00 0.31 C ATOM 500 CG LEU A 31 4.068 0.802 -3.350 1.00 0.35 C ATOM 501 CD1 LEU A 31 5.035 -0.303 -3.736 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.416 0.482 -2.014 1.00 0.28 C ATOM 0 H LEU A 31 4.321 3.170 -1.065 1.00 0.18 H new ATOM 0 HA LEU A 31 6.338 1.366 -2.056 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.037 2.944 -3.181 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.253 2.331 -4.284 1.00 0.31 H new ATOM 0 HG LEU A 31 3.283 0.865 -4.104 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.508 -1.257 -3.756 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.448 -0.096 -4.723 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.844 -0.350 -3.007 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.918 -0.486 -2.075 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.178 0.450 -1.236 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.684 1.252 -1.773 1.00 0.28 H new