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= 0.906 USER MOD Set 1.2: A 16 ASN :FLIP amide:sc= 0.139 X(o=1.4,f=1.6) USER MOD Set 1.3: A 17 CYS SG : rot -150:sc= 0.658 USER MOD Set 1.4: A 30 HIS :FLIP no HD1:sc= -0.129 F(o=0.93,f=1.6) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0516) USER MOD Single : A 26 ASN : amide:sc= -3.71! C(o=-3.7!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 160 N TYR A 12 -5.036 -2.640 -1.623 1.00 0.36 N ATOM 161 CA TYR A 12 -3.670 -2.260 -1.947 1.00 0.21 C ATOM 162 C TYR A 12 -2.679 -3.118 -1.180 1.00 0.17 C ATOM 163 O TYR A 12 -2.541 -2.990 0.036 1.00 0.22 O ATOM 164 CB TYR A 12 -3.451 -0.786 -1.607 1.00 0.26 C ATOM 165 CG TYR A 12 -4.615 0.088 -2.001 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.567 0.457 -1.064 1.00 0.63 C ATOM 167 CD2 TYR A 12 -4.780 0.517 -3.310 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.650 1.229 -1.416 1.00 0.67 C ATOM 169 CE2 TYR A 12 -5.861 1.297 -3.670 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.794 1.648 -2.720 1.00 0.43 C ATOM 171 OH TYR A 12 -7.881 2.415 -3.081 1.00 0.52 O ATOM 0 HA TYR A 12 -3.509 -2.415 -3.014 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.276 -0.688 -0.536 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.551 -0.432 -2.110 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -5.457 0.133 -0.040 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.053 0.237 -4.058 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -7.384 1.505 -0.673 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -5.974 1.630 -4.691 1.00 0.78 H new ATOM 0 HH TYR A 12 -7.830 2.626 -4.037 1.00 0.52 H new ATOM 181 N VAL A 13 -2.010 -4.007 -1.896 1.00 0.18 N ATOM 182 CA VAL A 13 -0.965 -4.833 -1.316 1.00 0.20 C ATOM 183 C VAL A 13 0.393 -4.465 -1.904 1.00 0.19 C ATOM 184 O VAL A 13 0.552 -4.440 -3.125 1.00 0.29 O ATOM 185 CB VAL A 13 -1.234 -6.337 -1.548 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.177 -7.191 -0.863 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.624 -6.716 -1.062 1.00 0.43 C ATOM 0 H VAL A 13 -2.175 -4.175 -2.888 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.962 -4.645 -0.242 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.181 -6.527 -2.620 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.389 -8.245 -1.042 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.806 -6.945 -1.265 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.190 -6.995 0.209 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -2.793 -7.779 -1.235 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.707 -6.504 0.004 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.370 -6.137 -1.606 1.00 0.43 H new ATOM 197 N CYS A 14 1.363 -4.166 -1.052 1.00 0.16 N ATOM 198 CA CYS A 14 2.731 -3.976 -1.513 1.00 0.22 C ATOM 199 C CYS A 14 3.311 -5.327 -1.916 1.00 0.23 C ATOM 200 O CYS A 14 3.427 -6.224 -1.082 1.00 0.21 O ATOM 201 CB CYS A 14 3.593 -3.337 -0.419 1.00 0.26 C ATOM 202 SG CYS A 14 5.371 -3.289 -0.786 1.00 0.59 S ATOM 0 H CYS A 14 1.231 -4.051 -0.047 1.00 0.16 H new ATOM 0 HA CYS A 14 2.727 -3.304 -2.371 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.243 -2.319 -0.248 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.442 -3.886 0.511 1.00 0.26 H new ATOM 0 HG CYS A 14 6.044 -3.575 0.289 1.00 0.59 H new ATOM 207 N PRO A 15 3.693 -5.490 -3.196 1.00 0.33 N ATOM 208 CA PRO A 15 4.169 -6.776 -3.726 1.00 0.42 C ATOM 209 C PRO A 15 5.453 -7.244 -3.051 1.00 0.45 C ATOM 210 O PRO A 15 5.798 -8.425 -3.090 1.00 0.57 O ATOM 211 CB PRO A 15 4.431 -6.490 -5.210 1.00 0.53 C ATOM 212 CG PRO A 15 3.698 -5.227 -5.505 1.00 0.61 C ATOM 213 CD PRO A 15 3.695 -4.442 -4.229 1.00 0.41 C ATOM 0 HA PRO A 15 3.443 -7.570 -3.553 1.00 0.42 H new ATOM 0 HB2 PRO A 15 5.497 -6.380 -5.407 1.00 0.53 H new ATOM 0 HB3 PRO A 15 4.074 -7.307 -5.837 1.00 0.53 H new ATOM 0 HG2 PRO A 15 4.187 -4.670 -6.304 1.00 0.61 H new ATOM 0 HG3 PRO A 15 2.681 -5.435 -5.837 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.571 -3.798 -4.149 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.818 -3.799 -4.153 1.00 0.41 H new ATOM 221 N ASN A 16 6.155 -6.313 -2.431 1.00 0.42 N ATOM 222 CA ASN A 16 7.422 -6.621 -1.799 1.00 0.51 C ATOM 223 C ASN A 16 7.241 -7.027 -0.337 1.00 0.41 C ATOM 224 O ASN A 16 7.846 -7.997 0.118 1.00 0.56 O ATOM 225 CB ASN A 16 8.362 -5.422 -1.912 1.00 0.66 C ATOM 226 CG ASN A 16 9.690 -5.644 -1.211 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.646 -6.223 -1.918 1.00 1.24 O flip ATOM 228 ND2 ASN A 16 9.852 -5.296 -0.042 1.00 1.05 N flip ATOM 0 H ASN A 16 5.868 -5.337 -2.352 1.00 0.42 H new ATOM 0 HA ASN A 16 7.861 -7.472 -2.319 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.544 -5.208 -2.965 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.875 -4.544 -1.488 1.00 0.66 H new ATOM 0 HD21 ASN A 16 9.089 -4.852 0.469 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.750 -5.451 0.417 1.00 1.05 H new ATOM 235 N CYS A 17 6.386 -6.318 0.390 1.00 0.26 N ATOM 236 CA CYS A 17 6.243 -6.567 1.826 1.00 0.29 C ATOM 237 C CYS A 17 5.038 -7.449 2.141 1.00 0.24 C ATOM 238 O CYS A 17 4.965 -8.050 3.211 1.00 0.36 O ATOM 239 CB CYS A 17 6.102 -5.248 2.588 1.00 0.45 C ATOM 240 SG CYS A 17 7.392 -4.038 2.235 1.00 0.78 S ATOM 0 H CYS A 17 5.789 -5.578 0.021 1.00 0.26 H new ATOM 0 HA CYS A 17 7.145 -7.090 2.144 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.134 -4.808 2.350 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.102 -5.459 3.657 1.00 0.45 H new ATOM 0 HG CYS A 17 7.586 -3.292 3.282 1.00 0.78 H new ATOM 245 N GLY A 18 4.095 -7.521 1.209 1.00 0.18 N ATOM 246 CA GLY A 18 2.843 -8.203 1.477 1.00 0.22 C ATOM 247 C GLY A 18 1.945 -7.365 2.364 1.00 0.20 C ATOM 248 O GLY A 18 0.971 -7.855 2.933 1.00 0.30 O ATOM 0 H GLY A 18 4.175 -7.120 0.274 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.334 -8.418 0.537 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.043 -9.161 1.957 1.00 0.22 H new ATOM 252 N LYS A 19 2.288 -6.087 2.465 1.00 0.14 N ATOM 253 CA LYS A 19 1.602 -5.158 3.348 1.00 0.16 C ATOM 254 C LYS A 19 0.317 -4.670 2.693 1.00 0.16 C ATOM 255 O LYS A 19 0.333 -4.241 1.538 1.00 0.21 O ATOM 256 CB LYS A 19 2.518 -3.967 3.641 1.00 0.22 C ATOM 257 CG LYS A 19 2.190 -3.228 4.926 1.00 0.31 C ATOM 258 CD LYS A 19 2.673 -4.000 6.139 1.00 0.47 C ATOM 259 CE LYS A 19 2.398 -3.248 7.431 1.00 0.68 C ATOM 260 NZ LYS A 19 0.946 -3.146 7.716 1.00 1.61 N ATOM 0 H LYS A 19 3.051 -5.667 1.935 1.00 0.14 H new ATOM 0 HA LYS A 19 1.353 -5.664 4.280 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.548 -4.320 3.691 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.461 -3.266 2.808 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.654 -2.242 4.910 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.113 -3.073 4.995 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.180 -4.972 6.172 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.743 -4.188 6.048 1.00 0.47 H new ATOM 0 HE2 LYS A 19 2.895 -3.755 8.258 1.00 0.68 H new ATOM 0 HE3 LYS A 19 2.826 -2.248 7.366 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 0.805 -2.717 8.653 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 0.491 -2.554 6.992 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 0.522 -4.096 7.703 1.00 1.61 H new ATOM 274 N ILE A 20 -0.787 -4.731 3.424 1.00 0.16 N ATOM 275 CA ILE A 20 -2.078 -4.323 2.887 1.00 0.19 C ATOM 276 C ILE A 20 -2.496 -2.977 3.495 1.00 0.15 C ATOM 277 O ILE A 20 -2.449 -2.781 4.711 1.00 0.17 O ATOM 278 CB ILE A 20 -3.148 -5.433 3.117 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.426 -5.181 2.296 1.00 1.32 C ATOM 280 CG2 ILE A 20 -3.478 -5.587 4.596 1.00 1.42 C ATOM 281 CD1 ILE A 20 -5.375 -4.162 2.891 1.00 1.77 C ATOM 0 H ILE A 20 -0.815 -5.059 4.390 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.992 -4.187 1.809 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.713 -6.369 2.766 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -4.140 -4.850 1.298 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -4.957 -6.126 2.179 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -4.227 -6.369 4.722 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -2.575 -5.857 5.144 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -3.868 -4.645 4.982 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -6.244 -4.052 2.243 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.697 -4.497 3.877 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -4.867 -3.202 2.982 1.00 1.77 H new ATOM 293 N PHE A 21 -2.863 -2.035 2.636 1.00 0.15 N ATOM 294 CA PHE A 21 -3.164 -0.685 3.060 1.00 0.12 C ATOM 295 C PHE A 21 -4.605 -0.345 2.763 1.00 0.13 C ATOM 296 O PHE A 21 -5.201 -0.858 1.814 1.00 0.19 O ATOM 297 CB PHE A 21 -2.235 0.315 2.379 1.00 0.18 C ATOM 298 CG PHE A 21 -0.850 0.333 2.958 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.119 -0.544 2.505 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.518 1.236 3.953 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.389 -0.522 3.035 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.753 1.262 4.489 1.00 0.50 C ATOM 303 CZ PHE A 21 1.709 0.382 4.028 1.00 0.37 C ATOM 0 H PHE A 21 -2.958 -2.189 1.632 1.00 0.15 H new ATOM 0 HA PHE A 21 -3.006 -0.625 4.137 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.174 0.077 1.317 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.667 1.313 2.458 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.123 -1.253 1.727 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.263 1.929 4.314 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.136 -1.213 2.674 1.00 0.46 H new ATOM 0 HE2 PHE A 21 0.998 1.969 5.267 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.706 0.400 4.443 1.00 0.37 H new ATOM 313 N ARG A 22 -5.159 0.516 3.587 1.00 0.13 N ATOM 314 CA ARG A 22 -6.531 0.935 3.436 1.00 0.17 C ATOM 315 C ARG A 22 -6.611 2.263 2.687 1.00 0.14 C ATOM 316 O ARG A 22 -7.574 2.528 1.964 1.00 0.24 O ATOM 317 CB ARG A 22 -7.176 1.069 4.808 1.00 0.27 C ATOM 318 CG ARG A 22 -8.655 1.344 4.736 1.00 0.39 C ATOM 319 CD ARG A 22 -9.230 1.630 6.112 1.00 0.57 C ATOM 320 NE ARG A 22 -10.565 2.221 6.043 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.208 2.727 7.093 1.00 1.88 C ATOM 322 NH1 ARG A 22 -10.666 2.669 8.303 1.00 1.79 N ATOM 323 NH2 ARG A 22 -12.396 3.286 6.936 1.00 2.85 N ATOM 0 H ARG A 22 -4.673 0.942 4.376 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.066 0.183 2.855 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.009 0.152 5.373 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -6.688 1.875 5.356 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -8.837 2.195 4.079 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.166 0.487 4.297 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.274 0.704 6.685 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -8.563 2.305 6.649 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.032 2.247 5.136 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -9.752 2.235 8.432 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -11.163 3.058 9.104 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -12.821 3.330 6.010 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -12.888 3.673 7.741 1.00 2.85 H new ATOM 337 N TRP A 23 -5.598 3.097 2.866 1.00 0.13 N ATOM 338 CA TRP A 23 -5.569 4.409 2.233 1.00 0.14 C ATOM 339 C TRP A 23 -4.488 4.458 1.163 1.00 0.12 C ATOM 340 O TRP A 23 -3.415 3.873 1.316 1.00 0.15 O ATOM 341 CB TRP A 23 -5.309 5.499 3.271 1.00 0.20 C ATOM 342 CG TRP A 23 -6.171 5.392 4.489 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.773 5.016 5.738 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.574 5.661 4.575 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.845 5.032 6.598 1.00 0.38 N ATOM 346 CE2 TRP A 23 -7.962 5.425 5.906 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.542 6.077 3.656 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.275 5.593 6.338 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -9.843 6.243 4.089 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.199 6.002 5.418 1.00 0.59 C ATOM 0 H TRP A 23 -4.784 2.889 3.445 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.540 4.583 1.769 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.263 5.457 3.573 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.469 6.473 2.809 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.764 4.745 6.011 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.815 4.791 7.589 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.277 6.265 2.626 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.554 5.407 7.365 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.598 6.565 3.388 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.225 6.142 5.725 1.00 0.59 H new ATOM 361 N ARG A 24 -4.786 5.162 0.084 1.00 0.16 N ATOM 362 CA ARG A 24 -3.868 5.296 -1.037 1.00 0.20 C ATOM 363 C ARG A 24 -2.696 6.205 -0.694 1.00 0.16 C ATOM 364 O ARG A 24 -1.575 5.972 -1.140 1.00 0.18 O ATOM 365 CB ARG A 24 -4.602 5.845 -2.260 1.00 0.33 C ATOM 366 CG ARG A 24 -5.690 4.925 -2.781 1.00 0.99 C ATOM 367 CD ARG A 24 -6.401 5.524 -3.982 1.00 1.17 C ATOM 368 NE ARG A 24 -7.173 6.716 -3.633 1.00 1.84 N ATOM 369 CZ ARG A 24 -7.458 7.696 -4.488 1.00 2.36 C ATOM 370 NH1 ARG A 24 -7.005 7.652 -5.734 1.00 2.35 N ATOM 371 NH2 ARG A 24 -8.196 8.724 -4.094 1.00 3.34 N ATOM 0 H ARG A 24 -5.669 5.656 -0.041 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.476 4.304 -1.261 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.044 6.808 -2.006 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -3.879 6.026 -3.056 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -5.254 3.965 -3.057 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -6.413 4.731 -1.989 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.667 5.780 -4.745 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -7.066 4.778 -4.417 1.00 1.17 H new ATOM 0 HE ARG A 24 -7.514 6.802 -2.676 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -6.435 6.864 -6.042 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -7.227 8.406 -6.384 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -8.545 8.764 -3.136 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -8.415 9.475 -4.748 1.00 3.34 H new ATOM 385 N VAL A 25 -2.956 7.234 0.107 1.00 0.17 N ATOM 386 CA VAL A 25 -1.945 8.245 0.404 1.00 0.20 C ATOM 387 C VAL A 25 -0.725 7.641 1.102 1.00 0.17 C ATOM 388 O VAL A 25 0.411 7.855 0.677 1.00 0.20 O ATOM 389 CB VAL A 25 -2.521 9.409 1.244 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.479 10.243 0.407 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.225 8.898 2.497 1.00 0.47 C ATOM 0 H VAL A 25 -3.856 7.390 0.561 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.623 8.648 -0.556 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.686 10.035 1.560 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.876 11.058 1.012 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.949 10.654 -0.452 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.300 9.615 0.060 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.618 9.742 3.064 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -4.046 8.240 2.211 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.516 8.346 3.113 1.00 0.47 H new ATOM 401 N ASN A 26 -0.960 6.862 2.147 1.00 0.13 N ATOM 402 CA ASN A 26 0.126 6.214 2.871 1.00 0.14 C ATOM 403 C ASN A 26 0.687 5.041 2.074 1.00 0.11 C ATOM 404 O ASN A 26 1.868 4.716 2.184 1.00 0.14 O ATOM 405 CB ASN A 26 -0.338 5.737 4.252 1.00 0.18 C ATOM 406 CG ASN A 26 -1.752 5.203 4.251 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.678 5.890 4.670 1.00 0.73 O ATOM 408 ND2 ASN A 26 -1.936 4.001 3.736 1.00 0.24 N ATOM 0 H ASN A 26 -1.891 6.663 2.513 1.00 0.13 H new ATOM 0 HA ASN A 26 0.916 6.952 3.009 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.338 4.959 4.607 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.269 6.565 4.958 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -2.876 3.611 3.675 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.138 3.463 3.399 1.00 0.24 H new ATOM 415 N PHE A 27 -0.167 4.414 1.273 1.00 0.11 N ATOM 416 CA PHE A 27 0.247 3.299 0.421 1.00 0.10 C ATOM 417 C PHE A 27 1.308 3.742 -0.580 1.00 0.10 C ATOM 418 O PHE A 27 2.367 3.128 -0.684 1.00 0.12 O ATOM 419 CB PHE A 27 -0.953 2.719 -0.330 1.00 0.12 C ATOM 420 CG PHE A 27 -0.595 1.532 -1.176 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.189 0.354 -0.580 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.657 1.595 -2.558 1.00 0.59 C ATOM 423 CE1 PHE A 27 0.154 -0.742 -1.339 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.317 0.498 -3.326 1.00 0.60 C ATOM 425 CZ PHE A 27 0.089 -0.672 -2.712 1.00 0.20 C ATOM 0 H PHE A 27 -1.154 4.658 1.194 1.00 0.11 H new ATOM 0 HA PHE A 27 0.671 2.530 1.066 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.719 2.429 0.389 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.387 3.493 -0.963 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.140 0.292 0.497 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -0.974 2.509 -3.039 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.473 -1.655 -0.858 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.368 0.554 -4.403 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.355 -1.531 -3.310 1.00 0.20 H new ATOM 435 N ILE A 28 1.027 4.823 -1.297 1.00 0.10 N ATOM 436 CA ILE A 28 1.962 5.344 -2.287 1.00 0.13 C ATOM 437 C ILE A 28 3.262 5.773 -1.612 1.00 0.15 C ATOM 438 O ILE A 28 4.348 5.632 -2.177 1.00 0.20 O ATOM 439 CB ILE A 28 1.352 6.532 -3.070 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.034 6.118 -3.733 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.327 7.052 -4.115 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.160 4.936 -4.671 1.00 0.22 C ATOM 0 H ILE A 28 0.161 5.355 -1.212 1.00 0.10 H new ATOM 0 HA ILE A 28 2.174 4.546 -2.998 1.00 0.13 H new ATOM 0 HB ILE A 28 1.150 7.335 -2.361 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.691 5.876 -2.956 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.364 6.968 -4.287 1.00 0.18 H new ATOM 0 HG21 ILE A 28 1.875 7.886 -4.651 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.241 7.388 -3.625 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.565 6.255 -4.819 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.816 4.706 -5.099 1.00 0.22 H new ATOM 0 HD12 ILE A 28 0.859 5.179 -5.471 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.527 4.071 -4.119 1.00 0.22 H new ATOM 454 N ARG A 29 3.144 6.265 -0.384 1.00 0.14 N ATOM 455 CA ARG A 29 4.306 6.659 0.400 1.00 0.18 C ATOM 456 C ARG A 29 5.147 5.431 0.748 1.00 0.15 C ATOM 457 O ARG A 29 6.373 5.466 0.697 1.00 0.19 O ATOM 458 CB ARG A 29 3.859 7.360 1.681 1.00 0.23 C ATOM 459 CG ARG A 29 4.978 8.116 2.381 1.00 0.35 C ATOM 460 CD ARG A 29 4.511 8.686 3.709 1.00 1.04 C ATOM 461 NE ARG A 29 4.067 7.633 4.619 1.00 1.81 N ATOM 462 CZ ARG A 29 3.008 7.730 5.415 1.00 2.64 C ATOM 463 NH1 ARG A 29 2.284 8.842 5.430 1.00 2.92 N ATOM 464 NH2 ARG A 29 2.672 6.711 6.197 1.00 3.61 N ATOM 0 H ARG A 29 2.251 6.400 0.091 1.00 0.14 H new ATOM 0 HA ARG A 29 4.911 7.347 -0.191 1.00 0.18 H new ATOM 0 HB2 ARG A 29 3.054 8.056 1.443 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.447 6.619 2.367 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.823 7.448 2.546 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.331 8.924 1.740 1.00 0.35 H new ATOM 0 HD2 ARG A 29 5.323 9.248 4.170 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.695 9.388 3.538 1.00 1.04 H new ATOM 0 HE ARG A 29 4.605 6.767 4.645 1.00 1.81 H new ATOM 0 HH11 ARG A 29 2.540 9.625 4.829 1.00 2.92 H new ATOM 0 HH12 ARG A 29 1.471 8.913 6.042 1.00 2.92 H new ATOM 0 HH21 ARG A 29 3.227 5.855 6.186 1.00 3.61 H new ATOM 0 HH22 ARG A 29 1.859 6.784 6.809 1.00 3.61 H new ATOM 478 N HIS A 30 4.467 4.344 1.088 1.00 0.13 N ATOM 479 CA HIS A 30 5.127 3.085 1.409 1.00 0.15 C ATOM 480 C HIS A 30 5.828 2.517 0.179 1.00 0.19 C ATOM 481 O HIS A 30 6.933 1.982 0.268 1.00 0.29 O ATOM 482 CB HIS A 30 4.097 2.092 1.965 1.00 0.21 C ATOM 483 CG HIS A 30 4.616 0.702 2.193 1.00 0.25 C ATOM 484 ND1 HIS A 30 4.280 -0.457 1.578 1.00 0.31 N flip ATOM 485 CD2 HIS A 30 5.558 0.368 3.138 1.00 0.33 C flip ATOM 486 CE1 HIS A 30 5.012 -1.505 2.128 1.00 0.41 C flip ATOM 487 NE2 HIS A 30 5.761 -0.957 3.064 1.00 0.43 N flip ATOM 0 H HIS A 30 3.449 4.309 1.149 1.00 0.13 H new ATOM 0 HA HIS A 30 5.887 3.263 2.169 1.00 0.15 H new ATOM 0 HB2 HIS A 30 3.713 2.480 2.909 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.255 2.041 1.275 1.00 0.21 H new ATOM 0 HD2 HIS A 30 6.047 1.050 3.818 1.00 0.33 H new ATOM 0 HE1 HIS A 30 4.974 -2.547 1.847 1.00 0.41 H new ATOM 0 HE2 HIS A 30 6.411 -1.473 3.656 1.00 0.43 H new ATOM 495 N LEU A 31 5.187 2.647 -0.972 1.00 0.18 N ATOM 496 CA LEU A 31 5.769 2.190 -2.229 1.00 0.27 C ATOM 497 C LEU A 31 6.962 3.059 -2.623 1.00 0.33 C ATOM 498 O LEU A 31 7.859 2.612 -3.335 1.00 0.43 O ATOM 499 CB LEU A 31 4.715 2.168 -3.341 1.00 0.31 C ATOM 500 CG LEU A 31 3.877 0.880 -3.434 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.723 -0.274 -3.945 1.00 0.49 C ATOM 502 CD2 LEU A 31 3.271 0.520 -2.085 1.00 0.28 C ATOM 0 H LEU A 31 4.262 3.066 -1.064 1.00 0.18 H new ATOM 0 HA LEU A 31 6.128 1.171 -2.086 1.00 0.27 H new ATOM 0 HB2 LEU A 31 4.039 3.011 -3.194 1.00 0.31 H new ATOM 0 HB3 LEU A 31 5.216 2.324 -4.296 1.00 0.31 H new ATOM 0 HG LEU A 31 3.066 1.064 -4.138 1.00 0.35 H new ATOM 0 HD11 LEU A 31 4.112 -1.175 -4.003 1.00 0.49 H new ATOM 0 HD12 LEU A 31 5.108 -0.032 -4.935 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.556 -0.444 -3.263 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.685 -0.394 -2.182 1.00 0.28 H new ATOM 0 HD22 LEU A 31 4.068 0.365 -1.358 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.626 1.331 -1.748 1.00 0.28 H new