USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 36 THR OG1 : rot -18:sc= 1.14 USER MOD Set 1.2: A 38 THR OG1 : rot 95:sc= 0.543 USER MOD Set 2.1: A 18 ASN : amide:sc= -2.62! C(o=-15!,f=-15!) USER MOD Set 2.2: A 35 ASN : amide:sc= -12.3! C(o=-15!,f=-10!) USER MOD Set 3.1: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 26 ASN : amide:sc= -0.18 K(o=-0.18,f=-2.3!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HE2:sc= -1.93! X(o=-1.9!,f=-2) USER MOD Single : A 37 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000215) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N LEU A 15 0.725 -2.974 -1.453 1.00 0.00 N ATOM 158 CA LEU A 15 1.761 -1.955 -1.319 1.00 0.00 C ATOM 159 C LEU A 15 3.024 -2.541 -0.697 1.00 0.00 C ATOM 160 O LEU A 15 2.989 -3.551 0.007 1.00 0.00 O ATOM 161 CB LEU A 15 1.251 -0.791 -0.467 1.00 0.00 C ATOM 162 CG LEU A 15 0.276 0.166 -1.152 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.683 0.768 -0.137 1.00 0.00 C ATOM 164 CD2 LEU A 15 1.032 1.261 -1.890 1.00 0.00 C ATOM 0 HA LEU A 15 2.006 -1.588 -2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.765 -1.201 0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.110 -0.216 -0.121 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.306 -0.399 -1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.370 1.447 -0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.250 -0.029 0.345 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.118 1.318 0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.321 1.933 -2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.641 1.824 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.676 0.812 -2.646 1.00 0.00 H new ATOM 176 N PRO A 16 4.169 -1.893 -0.959 1.00 0.00 N ATOM 177 CA PRO A 16 5.465 -2.330 -0.433 1.00 0.00 C ATOM 178 C PRO A 16 5.578 -2.122 1.074 1.00 0.00 C ATOM 179 O PRO A 16 4.581 -1.878 1.752 1.00 0.00 O ATOM 180 CB PRO A 16 6.467 -1.439 -1.172 1.00 0.00 C ATOM 181 CG PRO A 16 5.693 -0.219 -1.535 1.00 0.00 C ATOM 182 CD PRO A 16 4.285 -0.682 -1.790 1.00 0.00 C ATOM 0 HA PRO A 16 5.629 -3.397 -0.586 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.320 -1.193 -0.539 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.861 -1.936 -2.058 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.722 0.516 -0.730 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.112 0.260 -2.420 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.555 0.074 -1.502 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.119 -0.901 -2.845 1.00 0.00 H new ATOM 190 N GLU A 17 6.799 -2.220 1.590 1.00 0.00 N ATOM 191 CA GLU A 17 7.041 -2.043 3.017 1.00 0.00 C ATOM 192 C GLU A 17 7.527 -0.628 3.315 1.00 0.00 C ATOM 193 O GLU A 17 7.500 -0.179 4.460 1.00 0.00 O ATOM 194 CB GLU A 17 8.070 -3.062 3.513 1.00 0.00 C ATOM 195 CG GLU A 17 9.448 -2.884 2.898 1.00 0.00 C ATOM 196 CD GLU A 17 10.546 -3.510 3.737 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.644 -3.171 4.935 1.00 0.00 O ATOM 198 OE2 GLU A 17 11.306 -4.339 3.194 1.00 0.00 O ATOM 0 H GLU A 17 7.635 -2.421 1.042 1.00 0.00 H new ATOM 0 HA GLU A 17 6.099 -2.203 3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.152 -2.984 4.597 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.710 -4.067 3.292 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.458 -3.329 1.903 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.652 -1.820 2.774 1.00 0.00 H new ATOM 205 N ASN A 18 7.972 0.070 2.275 1.00 0.00 N ATOM 206 CA ASN A 18 8.465 1.435 2.425 1.00 0.00 C ATOM 207 C ASN A 18 7.373 2.447 2.091 1.00 0.00 C ATOM 208 O ASN A 18 7.660 3.600 1.769 1.00 0.00 O ATOM 209 CB ASN A 18 9.679 1.662 1.523 1.00 0.00 C ATOM 210 CG ASN A 18 9.577 0.904 0.213 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.406 -0.315 0.200 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.682 1.625 -0.897 1.00 0.00 N ATOM 0 H ASN A 18 8.001 -0.287 1.320 1.00 0.00 H new ATOM 0 HA ASN A 18 8.761 1.576 3.464 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.780 2.727 1.316 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.582 1.352 2.049 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.621 1.170 -1.808 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.823 2.633 -0.839 1.00 0.00 H new ATOM 219 N TRP A 19 6.123 2.008 2.172 1.00 0.00 N ATOM 220 CA TRP A 19 4.988 2.876 1.879 1.00 0.00 C ATOM 221 C TRP A 19 3.882 2.694 2.913 1.00 0.00 C ATOM 222 O TRP A 19 3.853 1.697 3.633 1.00 0.00 O ATOM 223 CB TRP A 19 4.446 2.587 0.478 1.00 0.00 C ATOM 224 CG TRP A 19 5.329 3.103 -0.618 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.587 2.672 -0.928 1.00 0.00 C ATOM 226 CD2 TRP A 19 5.019 4.148 -1.547 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.079 3.387 -1.994 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.136 4.297 -2.393 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.908 4.970 -1.748 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.171 5.236 -3.420 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.944 5.902 -2.768 1.00 0.00 C ATOM 232 CH2 TRP A 19 5.069 6.028 -3.594 1.00 0.00 C ATOM 0 H TRP A 19 5.869 1.057 2.438 1.00 0.00 H new ATOM 0 HA TRP A 19 5.333 3.909 1.921 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.322 1.511 0.359 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.457 3.034 0.379 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.117 1.885 -0.412 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.998 3.260 -2.419 1.00 0.00 H new ATOM 0 HE3 TRP A 19 3.036 4.879 -1.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 7.037 5.336 -4.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.091 6.544 -2.931 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.066 6.765 -4.384 1.00 0.00 H new ATOM 243 N GLU A 20 2.974 3.663 2.979 1.00 0.00 N ATOM 244 CA GLU A 20 1.867 3.607 3.927 1.00 0.00 C ATOM 245 C GLU A 20 0.692 4.452 3.441 1.00 0.00 C ATOM 246 O GLU A 20 0.776 5.678 3.388 1.00 0.00 O ATOM 247 CB GLU A 20 2.321 4.090 5.305 1.00 0.00 C ATOM 248 CG GLU A 20 1.570 3.441 6.456 1.00 0.00 C ATOM 249 CD GLU A 20 2.340 3.499 7.761 1.00 0.00 C ATOM 250 OE1 GLU A 20 3.494 3.025 7.792 1.00 0.00 O ATOM 251 OE2 GLU A 20 1.786 4.020 8.752 1.00 0.00 O ATOM 0 H GLU A 20 2.983 4.495 2.389 1.00 0.00 H new ATOM 0 HA GLU A 20 1.540 2.570 4.004 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.386 3.889 5.418 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.193 5.171 5.362 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.608 3.938 6.584 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.361 2.400 6.208 1.00 0.00 H new ATOM 258 N MET A 21 -0.402 3.786 3.087 1.00 0.00 N ATOM 259 CA MET A 21 -1.594 4.475 2.606 1.00 0.00 C ATOM 260 C MET A 21 -2.530 4.812 3.761 1.00 0.00 C ATOM 261 O MET A 21 -3.058 3.921 4.425 1.00 0.00 O ATOM 262 CB MET A 21 -2.326 3.613 1.576 1.00 0.00 C ATOM 263 CG MET A 21 -3.546 4.291 0.973 1.00 0.00 C ATOM 264 SD MET A 21 -5.054 3.964 1.906 1.00 0.00 S ATOM 265 CE MET A 21 -5.534 2.377 1.229 1.00 0.00 C ATOM 0 H MET A 21 -0.488 2.770 3.124 1.00 0.00 H new ATOM 0 HA MET A 21 -1.280 5.405 2.133 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.634 3.351 0.776 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.635 2.681 2.048 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.375 5.367 0.931 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.677 3.949 -0.054 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.454 2.040 1.708 1.00 0.00 H new ATOM 0 HE2 MET A 21 -5.698 2.474 0.156 1.00 0.00 H new ATOM 0 HE3 MET A 21 -4.743 1.650 1.411 1.00 0.00 H new ATOM 275 N ALA A 22 -2.730 6.105 3.996 1.00 0.00 N ATOM 276 CA ALA A 22 -3.604 6.560 5.071 1.00 0.00 C ATOM 277 C ALA A 22 -4.430 7.764 4.634 1.00 0.00 C ATOM 278 O ALA A 22 -4.139 8.394 3.616 1.00 0.00 O ATOM 279 CB ALA A 22 -2.786 6.899 6.308 1.00 0.00 C ATOM 0 H ALA A 22 -2.299 6.856 3.457 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.292 5.750 5.315 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.451 7.237 7.103 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.245 6.013 6.640 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.075 7.690 6.069 1.00 0.00 H new ATOM 285 N TYR A 23 -5.463 8.080 5.408 1.00 0.00 N ATOM 286 CA TYR A 23 -6.334 9.207 5.098 1.00 0.00 C ATOM 287 C TYR A 23 -6.086 10.367 6.058 1.00 0.00 C ATOM 288 O TYR A 23 -5.823 10.163 7.244 1.00 0.00 O ATOM 289 CB TYR A 23 -7.801 8.779 5.166 1.00 0.00 C ATOM 290 CG TYR A 23 -8.111 7.547 4.346 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.537 6.320 4.656 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.976 7.610 3.261 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.817 5.192 3.910 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.263 6.487 2.510 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.680 5.280 2.838 1.00 0.00 C ATOM 296 OH TYR A 23 -8.962 4.159 2.091 1.00 0.00 O ATOM 0 H TYR A 23 -5.717 7.571 6.255 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.107 9.541 4.086 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.068 8.590 6.206 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.427 9.602 4.821 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.860 6.247 5.495 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.432 8.554 3.000 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.363 4.246 4.165 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.940 6.553 1.671 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.588 4.393 1.374 1.00 0.00 H new ATOM 306 N THR A 24 -6.172 11.587 5.537 1.00 0.00 N ATOM 307 CA THR A 24 -5.956 12.780 6.345 1.00 0.00 C ATOM 308 C THR A 24 -7.144 13.044 7.263 1.00 0.00 C ATOM 309 O THR A 24 -8.270 12.646 6.966 1.00 0.00 O ATOM 310 CB THR A 24 -5.718 14.020 5.464 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.884 14.295 4.679 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.522 13.811 4.547 1.00 0.00 C ATOM 0 H THR A 24 -6.390 11.774 4.558 1.00 0.00 H new ATOM 0 HA THR A 24 -5.067 12.596 6.948 1.00 0.00 H new ATOM 0 HB THR A 24 -5.512 14.868 6.117 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.725 15.086 4.123 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.374 14.700 3.934 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.630 13.631 5.147 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.704 12.952 3.901 1.00 0.00 H new ATOM 320 N GLU A 25 -6.886 13.717 8.380 1.00 0.00 N ATOM 321 CA GLU A 25 -7.935 14.034 9.341 1.00 0.00 C ATOM 322 C GLU A 25 -9.233 14.403 8.628 1.00 0.00 C ATOM 323 O GLU A 25 -10.323 14.066 9.087 1.00 0.00 O ATOM 324 CB GLU A 25 -7.496 15.183 10.250 1.00 0.00 C ATOM 325 CG GLU A 25 -6.282 14.854 11.103 1.00 0.00 C ATOM 326 CD GLU A 25 -6.620 13.954 12.276 1.00 0.00 C ATOM 327 OE1 GLU A 25 -7.062 12.811 12.037 1.00 0.00 O ATOM 328 OE2 GLU A 25 -6.443 14.393 13.432 1.00 0.00 O ATOM 0 H GLU A 25 -5.959 14.053 8.641 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.114 13.147 9.949 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.273 16.056 9.636 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.325 15.456 10.903 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.528 14.369 10.483 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.842 15.779 11.475 1.00 0.00 H new ATOM 335 N ASN A 26 -9.106 15.098 7.502 1.00 0.00 N ATOM 336 CA ASN A 26 -10.268 15.515 6.725 1.00 0.00 C ATOM 337 C ASN A 26 -10.959 14.310 6.093 1.00 0.00 C ATOM 338 O ASN A 26 -12.187 14.231 6.064 1.00 0.00 O ATOM 339 CB ASN A 26 -9.851 16.506 5.637 1.00 0.00 C ATOM 340 CG ASN A 26 -10.955 17.488 5.296 1.00 0.00 C ATOM 341 OD1 ASN A 26 -11.907 17.658 6.058 1.00 0.00 O ATOM 342 ND2 ASN A 26 -10.834 18.138 4.144 1.00 0.00 N ATOM 0 H ASN A 26 -8.210 15.384 7.107 1.00 0.00 H new ATOM 0 HA ASN A 26 -10.971 16.002 7.401 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.969 17.055 5.968 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.566 15.957 4.739 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -11.547 18.810 3.860 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.028 17.966 3.543 1.00 0.00 H new ATOM 349 N GLY A 27 -10.162 13.374 5.588 1.00 0.00 N ATOM 350 CA GLY A 27 -10.715 12.186 4.964 1.00 0.00 C ATOM 351 C GLY A 27 -10.149 11.942 3.579 1.00 0.00 C ATOM 352 O GLY A 27 -10.722 11.190 2.792 1.00 0.00 O ATOM 0 H GLY A 27 -9.143 13.417 5.600 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.511 11.320 5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.799 12.285 4.898 1.00 0.00 H new ATOM 356 N GLU A 28 -9.022 12.582 3.281 1.00 0.00 N ATOM 357 CA GLU A 28 -8.381 12.431 1.979 1.00 0.00 C ATOM 358 C GLU A 28 -7.367 11.292 2.001 1.00 0.00 C ATOM 359 O GLU A 28 -6.408 11.314 2.773 1.00 0.00 O ATOM 360 CB GLU A 28 -7.692 13.735 1.572 1.00 0.00 C ATOM 361 CG GLU A 28 -8.624 14.935 1.549 1.00 0.00 C ATOM 362 CD GLU A 28 -9.283 15.135 0.199 1.00 0.00 C ATOM 363 OE1 GLU A 28 -10.339 14.514 -0.045 1.00 0.00 O ATOM 364 OE2 GLU A 28 -8.744 15.914 -0.615 1.00 0.00 O ATOM 0 H GLU A 28 -8.535 13.209 3.922 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.153 12.192 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.873 13.935 2.264 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.251 13.610 0.583 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.394 14.807 2.310 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.063 15.832 1.812 1.00 0.00 H new ATOM 371 N VAL A 29 -7.586 10.296 1.148 1.00 0.00 N ATOM 372 CA VAL A 29 -6.691 9.147 1.068 1.00 0.00 C ATOM 373 C VAL A 29 -5.406 9.502 0.329 1.00 0.00 C ATOM 374 O VAL A 29 -5.438 9.916 -0.830 1.00 0.00 O ATOM 375 CB VAL A 29 -7.367 7.959 0.359 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.543 8.251 -1.123 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.560 6.686 0.568 1.00 0.00 C ATOM 0 H VAL A 29 -8.375 10.262 0.503 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.450 8.861 2.092 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.355 7.812 0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.022 7.400 -1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.165 9.137 -1.248 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.568 8.425 -1.578 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.052 5.856 0.060 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.558 6.819 0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.491 6.470 1.634 1.00 0.00 H new ATOM 387 N TYR A 30 -4.276 9.337 1.007 1.00 0.00 N ATOM 388 CA TYR A 30 -2.978 9.642 0.415 1.00 0.00 C ATOM 389 C TYR A 30 -2.005 8.483 0.610 1.00 0.00 C ATOM 390 O TYR A 30 -2.272 7.554 1.372 1.00 0.00 O ATOM 391 CB TYR A 30 -2.400 10.917 1.031 1.00 0.00 C ATOM 392 CG TYR A 30 -2.162 10.816 2.520 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.222 10.856 3.418 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.876 10.680 3.030 1.00 0.00 C ATOM 395 CE1 TYR A 30 -3.008 10.765 4.780 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.654 10.587 4.391 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.723 10.630 5.261 1.00 0.00 C ATOM 398 OH TYR A 30 -1.506 10.538 6.617 1.00 0.00 O ATOM 0 H TYR A 30 -4.232 8.994 1.967 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.122 9.796 -0.654 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.458 11.155 0.536 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.081 11.746 0.836 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.230 10.960 3.045 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.036 10.646 2.351 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.843 10.799 5.464 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.351 10.481 4.771 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.546 10.446 6.789 1.00 0.00 H new ATOM 408 N PHE A 31 -0.873 8.546 -0.084 1.00 0.00 N ATOM 409 CA PHE A 31 0.141 7.503 0.011 1.00 0.00 C ATOM 410 C PHE A 31 1.451 8.067 0.556 1.00 0.00 C ATOM 411 O PHE A 31 2.014 9.008 -0.003 1.00 0.00 O ATOM 412 CB PHE A 31 0.378 6.866 -1.359 1.00 0.00 C ATOM 413 CG PHE A 31 -0.793 6.071 -1.861 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.825 6.690 -2.547 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.862 4.704 -1.646 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.904 5.961 -3.009 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.939 3.969 -2.106 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.961 4.598 -2.790 1.00 0.00 C ATOM 0 H PHE A 31 -0.635 9.309 -0.718 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.221 6.740 0.700 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.611 7.650 -2.080 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.251 6.216 -1.302 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.786 7.755 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.065 4.207 -1.113 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.703 6.456 -3.541 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.981 2.904 -1.931 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.802 4.026 -3.153 1.00 0.00 H new ATOM 428 N ILE A 32 1.929 7.484 1.650 1.00 0.00 N ATOM 429 CA ILE A 32 3.171 7.926 2.270 1.00 0.00 C ATOM 430 C ILE A 32 4.361 7.126 1.750 1.00 0.00 C ATOM 431 O ILE A 32 4.408 5.904 1.890 1.00 0.00 O ATOM 432 CB ILE A 32 3.112 7.799 3.804 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.371 8.993 4.409 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.516 7.691 4.381 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.264 10.184 4.678 1.00 0.00 C ATOM 0 H ILE A 32 1.475 6.704 2.125 1.00 0.00 H new ATOM 0 HA ILE A 32 3.299 8.976 2.006 1.00 0.00 H new ATOM 0 HB ILE A 32 2.565 6.891 4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.571 9.294 3.733 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.900 8.684 5.342 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.458 7.602 5.466 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.011 6.811 3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.086 8.583 4.120 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.672 10.993 5.106 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.050 9.899 5.378 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.715 10.519 3.744 1.00 0.00 H new ATOM 447 N ASP A 33 5.320 7.824 1.152 1.00 0.00 N ATOM 448 CA ASP A 33 6.512 7.179 0.613 1.00 0.00 C ATOM 449 C ASP A 33 7.721 7.440 1.506 1.00 0.00 C ATOM 450 O ASP A 33 8.323 8.514 1.456 1.00 0.00 O ATOM 451 CB ASP A 33 6.792 7.679 -0.805 1.00 0.00 C ATOM 452 CG ASP A 33 8.112 7.171 -1.348 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.125 7.256 -0.622 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.133 6.687 -2.499 1.00 0.00 O ATOM 0 H ASP A 33 5.296 8.836 1.028 1.00 0.00 H new ATOM 0 HA ASP A 33 6.331 6.105 0.581 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.985 7.361 -1.465 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.796 8.769 -0.808 1.00 0.00 H new ATOM 459 N HIS A 34 8.071 6.452 2.323 1.00 0.00 N ATOM 460 CA HIS A 34 9.209 6.575 3.228 1.00 0.00 C ATOM 461 C HIS A 34 10.525 6.506 2.459 1.00 0.00 C ATOM 462 O HIS A 34 11.426 7.314 2.678 1.00 0.00 O ATOM 463 CB HIS A 34 9.166 5.475 4.288 1.00 0.00 C ATOM 464 CG HIS A 34 7.935 5.513 5.142 1.00 0.00 C ATOM 465 ND1 HIS A 34 7.949 5.900 6.465 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.648 5.212 4.853 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.724 5.833 6.954 1.00 0.00 C ATOM 468 NE2 HIS A 34 5.915 5.419 5.996 1.00 0.00 N ATOM 0 H HIS A 34 7.584 5.558 2.377 1.00 0.00 H new ATOM 0 HA HIS A 34 9.147 7.546 3.720 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.227 4.505 3.795 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.044 5.563 4.927 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.776 6.192 6.985 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.268 4.872 3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.433 6.076 7.965 1.00 0.00 H new ATOM 476 N ASN A 35 10.627 5.534 1.558 1.00 0.00 N ATOM 477 CA ASN A 35 11.834 5.358 0.757 1.00 0.00 C ATOM 478 C ASN A 35 12.433 6.708 0.373 1.00 0.00 C ATOM 479 O ASN A 35 13.647 6.840 0.217 1.00 0.00 O ATOM 480 CB ASN A 35 11.521 4.549 -0.503 1.00 0.00 C ATOM 481 CG ASN A 35 10.272 5.039 -1.210 1.00 0.00 C ATOM 482 OD1 ASN A 35 10.351 5.789 -2.183 1.00 0.00 O ATOM 483 ND2 ASN A 35 9.112 4.615 -0.723 1.00 0.00 N ATOM 0 H ASN A 35 9.889 4.857 1.364 1.00 0.00 H new ATOM 0 HA ASN A 35 12.563 4.814 1.358 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.368 4.605 -1.187 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.396 3.500 -0.236 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.238 4.911 -1.158 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.095 3.994 0.086 1.00 0.00 H new ATOM 490 N THR A 36 11.572 7.709 0.220 1.00 0.00 N ATOM 491 CA THR A 36 12.015 9.049 -0.147 1.00 0.00 C ATOM 492 C THR A 36 11.416 10.099 0.781 1.00 0.00 C ATOM 493 O THR A 36 11.736 11.284 0.684 1.00 0.00 O ATOM 494 CB THR A 36 11.634 9.387 -1.600 1.00 0.00 C ATOM 495 OG1 THR A 36 10.215 9.300 -1.768 1.00 0.00 O ATOM 496 CG2 THR A 36 12.324 8.444 -2.574 1.00 0.00 C ATOM 0 H THR A 36 10.564 7.617 0.344 1.00 0.00 H new ATOM 0 HA THR A 36 13.101 9.061 -0.051 1.00 0.00 H new ATOM 0 HB THR A 36 11.962 10.405 -1.810 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.829 8.785 -1.029 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.039 8.702 -3.594 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.405 8.535 -2.465 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.023 7.418 -2.362 1.00 0.00 H new ATOM 504 N LYS A 37 10.545 9.658 1.683 1.00 0.00 N ATOM 505 CA LYS A 37 9.902 10.560 2.631 1.00 0.00 C ATOM 506 C LYS A 37 9.051 11.597 1.905 1.00 0.00 C ATOM 507 O LYS A 37 9.095 12.786 2.223 1.00 0.00 O ATOM 508 CB LYS A 37 10.954 11.262 3.493 1.00 0.00 C ATOM 509 CG LYS A 37 11.708 10.322 4.417 1.00 0.00 C ATOM 510 CD LYS A 37 10.869 9.934 5.623 1.00 0.00 C ATOM 511 CE LYS A 37 10.965 10.975 6.728 1.00 0.00 C ATOM 512 NZ LYS A 37 12.232 10.850 7.500 1.00 0.00 N ATOM 0 H LYS A 37 10.268 8.681 1.777 1.00 0.00 H new ATOM 0 HA LYS A 37 9.251 9.967 3.273 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.667 11.767 2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.467 12.032 4.091 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.996 9.425 3.869 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.629 10.800 4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.828 9.818 5.321 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.201 8.968 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.902 11.973 6.293 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.116 10.867 7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.251 11.566 8.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.289 9.901 7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.042 10.995 6.864 1.00 0.00 H new ATOM 526 N THR A 38 8.274 11.139 0.927 1.00 0.00 N ATOM 527 CA THR A 38 7.413 12.026 0.156 1.00 0.00 C ATOM 528 C THR A 38 5.949 11.618 0.282 1.00 0.00 C ATOM 529 O THR A 38 5.638 10.516 0.736 1.00 0.00 O ATOM 530 CB THR A 38 7.805 12.035 -1.333 1.00 0.00 C ATOM 531 OG1 THR A 38 9.230 12.093 -1.464 1.00 0.00 O ATOM 532 CG2 THR A 38 7.176 13.219 -2.052 1.00 0.00 C ATOM 0 H THR A 38 8.224 10.158 0.651 1.00 0.00 H new ATOM 0 HA THR A 38 7.545 13.028 0.565 1.00 0.00 H new ATOM 0 HB THR A 38 7.435 11.116 -1.788 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.586 11.186 -1.564 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.468 13.204 -3.102 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.090 13.156 -1.976 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.519 14.147 -1.594 1.00 0.00 H new ATOM 540 N THR A 39 5.053 12.512 -0.123 1.00 0.00 N ATOM 541 CA THR A 39 3.622 12.245 -0.055 1.00 0.00 C ATOM 542 C THR A 39 2.954 12.483 -1.404 1.00 0.00 C ATOM 543 O THR A 39 3.132 13.534 -2.020 1.00 0.00 O ATOM 544 CB THR A 39 2.936 13.126 1.007 1.00 0.00 C ATOM 545 OG1 THR A 39 3.576 14.405 1.070 1.00 0.00 O ATOM 546 CG2 THR A 39 2.985 12.461 2.374 1.00 0.00 C ATOM 0 H THR A 39 5.293 13.428 -0.502 1.00 0.00 H new ATOM 0 HA THR A 39 3.509 11.197 0.224 1.00 0.00 H new ATOM 0 HB THR A 39 1.892 13.256 0.721 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.133 14.959 1.746 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.495 13.101 3.108 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.472 11.500 2.330 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.024 12.304 2.665 1.00 0.00 H new ATOM 554 N SER A 40 2.183 11.500 -1.859 1.00 0.00 N ATOM 555 CA SER A 40 1.489 11.602 -3.138 1.00 0.00 C ATOM 556 C SER A 40 -0.015 11.426 -2.955 1.00 0.00 C ATOM 557 O SER A 40 -0.475 10.962 -1.912 1.00 0.00 O ATOM 558 CB SER A 40 2.023 10.552 -4.115 1.00 0.00 C ATOM 559 OG SER A 40 1.686 10.883 -5.451 1.00 0.00 O ATOM 0 H SER A 40 2.023 10.624 -1.361 1.00 0.00 H new ATOM 0 HA SER A 40 1.673 12.596 -3.547 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.106 10.477 -4.017 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.612 9.574 -3.864 1.00 0.00 H new ATOM 0 HG SER A 40 2.039 10.198 -6.057 1.00 0.00 H new ATOM 565 N TRP A 41 -0.776 11.798 -3.978 1.00 0.00 N ATOM 566 CA TRP A 41 -2.229 11.682 -3.932 1.00 0.00 C ATOM 567 C TRP A 41 -2.697 10.423 -4.653 1.00 0.00 C ATOM 568 O TRP A 41 -3.718 9.834 -4.295 1.00 0.00 O ATOM 569 CB TRP A 41 -2.880 12.916 -4.559 1.00 0.00 C ATOM 570 CG TRP A 41 -2.850 14.121 -3.668 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.283 15.332 -3.947 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.408 14.230 -2.355 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.456 16.187 -2.885 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.144 15.535 -1.896 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.107 13.352 -1.522 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.553 15.981 -0.643 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.513 13.796 -0.277 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.236 15.101 0.152 1.00 0.00 C ATOM 0 H TRP A 41 -0.411 12.183 -4.849 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.530 11.613 -2.887 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.371 13.151 -5.494 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -3.915 12.684 -4.810 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.774 15.581 -4.866 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.126 17.151 -2.840 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.326 12.345 -1.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.339 16.986 -0.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.053 13.126 0.376 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.568 15.419 1.129 1.00 0.00 H new ATOM 589 N LEU A 42 -1.947 10.015 -5.670 1.00 0.00 N ATOM 590 CA LEU A 42 -2.286 8.824 -6.441 1.00 0.00 C ATOM 591 C LEU A 42 -1.598 7.589 -5.867 1.00 0.00 C ATOM 592 O LEU A 42 -0.823 7.684 -4.915 1.00 0.00 O ATOM 593 CB LEU A 42 -1.885 9.010 -7.906 1.00 0.00 C ATOM 594 CG LEU A 42 -2.664 10.070 -8.686 1.00 0.00 C ATOM 595 CD1 LEU A 42 -1.818 10.630 -9.818 1.00 0.00 C ATOM 596 CD2 LEU A 42 -3.962 9.487 -9.226 1.00 0.00 C ATOM 0 H LEU A 42 -1.100 10.491 -5.980 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.364 8.677 -6.381 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.826 9.266 -7.942 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.999 8.054 -8.417 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.910 10.886 -8.006 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.389 11.383 -10.361 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.917 11.085 -9.408 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.541 9.824 -10.498 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.504 10.255 -9.778 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.737 8.652 -9.890 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.576 9.136 -8.397 1.00 0.00 H new ATOM 608 N ASP A 43 -1.885 6.433 -6.454 1.00 0.00 N ATOM 609 CA ASP A 43 -1.292 5.179 -6.003 1.00 0.00 C ATOM 610 C ASP A 43 0.010 4.895 -6.746 1.00 0.00 C ATOM 611 O ASP A 43 0.114 5.082 -7.958 1.00 0.00 O ATOM 612 CB ASP A 43 -2.273 4.023 -6.208 1.00 0.00 C ATOM 613 CG ASP A 43 -1.569 2.709 -6.484 1.00 0.00 C ATOM 614 OD1 ASP A 43 -0.974 2.147 -5.541 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.614 2.243 -7.642 1.00 0.00 O ATOM 0 H ASP A 43 -2.524 6.338 -7.243 1.00 0.00 H new ATOM 0 HA ASP A 43 -1.070 5.273 -4.940 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.897 3.918 -5.321 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.938 4.257 -7.039 1.00 0.00 H new