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 -23:sc= 2.05 USER MOD Set 1.2: A 38 THR OG1 : rot 98:sc= 1.21 USER MOD Set 2.1: A 18 ASN : amide:sc= -1.35 K(o=-12,f=-16!) USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -10.2! C(o=-16!,f=-12!) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= -1.94! X(o=-1.9!,f=-2.1) USER MOD Single : A 37 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00758) 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 0.659 -2.928 -1.537 1.00 0.00 N ATOM 158 CA LEU A 15 1.697 -1.916 -1.376 1.00 0.00 C ATOM 159 C LEU A 15 2.973 -2.530 -0.808 1.00 0.00 C ATOM 160 O LEU A 15 2.950 -3.564 -0.141 1.00 0.00 O ATOM 161 CB LEU A 15 1.206 -0.794 -0.459 1.00 0.00 C ATOM 162 CG LEU A 15 0.158 0.148 -1.052 1.00 0.00 C ATOM 163 CD1 LEU A 15 -0.756 0.685 0.038 1.00 0.00 C ATOM 164 CD2 LEU A 15 0.830 1.290 -1.799 1.00 0.00 C ATOM 0 HA LEU A 15 1.921 -1.502 -2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.792 -1.244 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.067 -0.200 -0.152 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.449 -0.415 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.495 1.353 -0.404 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.265 -0.145 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.164 1.232 0.772 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.069 1.951 -2.215 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.462 1.852 -1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.441 0.887 -2.607 1.00 0.00 H new ATOM 176 N PRO A 16 4.114 -1.878 -1.077 1.00 0.00 N ATOM 177 CA PRO A 16 5.421 -2.340 -0.601 1.00 0.00 C ATOM 178 C PRO A 16 5.575 -2.187 0.909 1.00 0.00 C ATOM 179 O PRO A 16 4.592 -2.007 1.626 1.00 0.00 O ATOM 180 CB PRO A 16 6.408 -1.429 -1.334 1.00 0.00 C ATOM 181 CG PRO A 16 5.633 -0.193 -1.633 1.00 0.00 C ATOM 182 CD PRO A 16 4.216 -0.639 -1.867 1.00 0.00 C ATOM 0 HA PRO A 16 5.574 -3.401 -0.796 1.00 0.00 H new ATOM 0 HB2 PRO A 16 7.279 -1.210 -0.716 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.775 -1.897 -2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.688 0.512 -0.804 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.032 0.315 -2.511 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.498 0.111 -1.533 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.021 -0.819 -2.924 1.00 0.00 H new ATOM 190 N GLU A 17 6.814 -2.260 1.383 1.00 0.00 N ATOM 191 CA GLU A 17 7.095 -2.130 2.808 1.00 0.00 C ATOM 192 C GLU A 17 7.602 -0.729 3.137 1.00 0.00 C ATOM 193 O GLU A 17 7.686 -0.346 4.303 1.00 0.00 O ATOM 194 CB GLU A 17 8.127 -3.173 3.244 1.00 0.00 C ATOM 195 CG GLU A 17 9.455 -3.057 2.516 1.00 0.00 C ATOM 196 CD GLU A 17 10.576 -3.791 3.226 1.00 0.00 C ATOM 197 OE1 GLU A 17 10.761 -3.562 4.439 1.00 0.00 O ATOM 198 OE2 GLU A 17 11.268 -4.596 2.567 1.00 0.00 O ATOM 0 H GLU A 17 7.639 -2.408 0.802 1.00 0.00 H new ATOM 0 HA GLU A 17 6.166 -2.299 3.352 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.300 -3.075 4.316 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.717 -4.169 3.078 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.348 -3.454 1.507 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.720 -2.004 2.417 1.00 0.00 H new ATOM 205 N ASN A 18 7.938 0.031 2.100 1.00 0.00 N ATOM 206 CA ASN A 18 8.438 1.390 2.277 1.00 0.00 C ATOM 207 C ASN A 18 7.347 2.414 1.978 1.00 0.00 C ATOM 208 O ASN A 18 7.635 3.572 1.677 1.00 0.00 O ATOM 209 CB ASN A 18 9.645 1.634 1.370 1.00 0.00 C ATOM 210 CG ASN A 18 9.516 0.929 0.034 1.00 0.00 C ATOM 211 OD1 ASN A 18 9.308 -0.283 -0.024 1.00 0.00 O ATOM 212 ND2 ASN A 18 9.640 1.687 -1.049 1.00 0.00 N ATOM 0 H ASN A 18 7.873 -0.271 1.128 1.00 0.00 H new ATOM 0 HA ASN A 18 8.745 1.505 3.317 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.760 2.705 1.203 1.00 0.00 H new ATOM 0 HB3 ASN A 18 10.549 1.291 1.873 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.563 1.268 -1.976 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.812 2.688 -0.954 1.00 0.00 H new ATOM 219 N TRP A 19 6.095 1.979 2.065 1.00 0.00 N ATOM 220 CA TRP A 19 4.961 2.858 1.804 1.00 0.00 C ATOM 221 C TRP A 19 3.868 2.662 2.850 1.00 0.00 C ATOM 222 O TRP A 19 3.842 1.649 3.549 1.00 0.00 O ATOM 223 CB TRP A 19 4.399 2.598 0.406 1.00 0.00 C ATOM 224 CG TRP A 19 5.269 3.128 -0.693 1.00 0.00 C ATOM 225 CD1 TRP A 19 6.524 2.701 -1.023 1.00 0.00 C ATOM 226 CD2 TRP A 19 4.951 4.186 -1.604 1.00 0.00 C ATOM 227 NE1 TRP A 19 7.005 3.430 -2.084 1.00 0.00 N ATOM 228 CE2 TRP A 19 6.058 4.346 -2.459 1.00 0.00 C ATOM 229 CE3 TRP A 19 3.838 5.011 -1.781 1.00 0.00 C ATOM 230 CZ2 TRP A 19 6.082 5.299 -3.474 1.00 0.00 C ATOM 231 CZ3 TRP A 19 3.863 5.956 -2.789 1.00 0.00 C ATOM 232 CH2 TRP A 19 4.979 6.094 -3.626 1.00 0.00 C ATOM 0 H TRP A 19 5.840 1.023 2.314 1.00 0.00 H new ATOM 0 HA TRP A 19 5.311 3.889 1.861 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.267 1.525 0.269 1.00 0.00 H new ATOM 0 HB3 TRP A 19 3.411 3.053 0.329 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.059 1.907 -0.523 1.00 0.00 H new ATOM 0 HE1 TRP A 19 7.919 3.309 -2.521 1.00 0.00 H new ATOM 0 HE3 TRP A 19 2.973 4.912 -1.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.942 5.407 -4.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 3.008 6.599 -2.934 1.00 0.00 H new ATOM 0 HH2 TRP A 19 4.968 6.842 -4.405 1.00 0.00 H new ATOM 243 N GLU A 20 2.969 3.636 2.950 1.00 0.00 N ATOM 244 CA GLU A 20 1.875 3.568 3.911 1.00 0.00 C ATOM 245 C GLU A 20 0.707 4.444 3.468 1.00 0.00 C ATOM 246 O GLU A 20 0.817 5.668 3.425 1.00 0.00 O ATOM 247 CB GLU A 20 2.356 4.004 5.297 1.00 0.00 C ATOM 248 CG GLU A 20 1.611 3.333 6.439 1.00 0.00 C ATOM 249 CD GLU A 20 2.360 3.421 7.755 1.00 0.00 C ATOM 250 OE1 GLU A 20 2.239 4.459 8.438 1.00 0.00 O ATOM 251 OE2 GLU A 20 3.067 2.451 8.101 1.00 0.00 O ATOM 0 H GLU A 20 2.977 4.480 2.378 1.00 0.00 H new ATOM 0 HA GLU A 20 1.533 2.534 3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.420 3.784 5.389 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.245 5.085 5.387 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.631 3.797 6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.441 2.285 6.191 1.00 0.00 H new ATOM 258 N MET A 21 -0.412 3.806 3.140 1.00 0.00 N ATOM 259 CA MET A 21 -1.601 4.526 2.700 1.00 0.00 C ATOM 260 C MET A 21 -2.494 4.876 3.887 1.00 0.00 C ATOM 261 O MET A 21 -2.992 3.992 4.583 1.00 0.00 O ATOM 262 CB MET A 21 -2.385 3.690 1.687 1.00 0.00 C ATOM 263 CG MET A 21 -3.644 4.374 1.178 1.00 0.00 C ATOM 264 SD MET A 21 -4.405 3.492 -0.198 1.00 0.00 S ATOM 265 CE MET A 21 -5.233 2.161 0.668 1.00 0.00 C ATOM 0 H MET A 21 -0.520 2.792 3.171 1.00 0.00 H new ATOM 0 HA MET A 21 -1.279 5.452 2.224 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.738 3.460 0.840 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.658 2.740 2.146 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.363 4.457 1.993 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.400 5.389 0.864 1.00 0.00 H new ATOM 0 HE1 MET A 21 -5.751 1.526 -0.051 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.498 1.568 1.212 1.00 0.00 H new ATOM 0 HE3 MET A 21 -5.955 2.578 1.371 1.00 0.00 H new ATOM 275 N ALA A 22 -2.691 6.171 4.111 1.00 0.00 N ATOM 276 CA ALA A 22 -3.525 6.637 5.212 1.00 0.00 C ATOM 277 C ALA A 22 -4.370 7.835 4.792 1.00 0.00 C ATOM 278 O ALA A 22 -4.127 8.443 3.749 1.00 0.00 O ATOM 279 CB ALA A 22 -2.662 6.994 6.414 1.00 0.00 C ATOM 0 H ALA A 22 -2.285 6.916 3.545 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.201 5.828 5.490 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.298 7.340 7.229 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.106 6.114 6.737 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.963 7.784 6.138 1.00 0.00 H new ATOM 285 N TYR A 23 -5.363 8.168 5.609 1.00 0.00 N ATOM 286 CA TYR A 23 -6.247 9.291 5.319 1.00 0.00 C ATOM 287 C TYR A 23 -6.022 10.430 6.310 1.00 0.00 C ATOM 288 O TYR A 23 -5.774 10.200 7.494 1.00 0.00 O ATOM 289 CB TYR A 23 -7.708 8.842 5.364 1.00 0.00 C ATOM 290 CG TYR A 23 -7.982 7.589 4.563 1.00 0.00 C ATOM 291 CD1 TYR A 23 -7.411 6.374 4.921 1.00 0.00 C ATOM 292 CD2 TYR A 23 -8.809 7.621 3.447 1.00 0.00 C ATOM 293 CE1 TYR A 23 -7.657 5.227 4.192 1.00 0.00 C ATOM 294 CE2 TYR A 23 -9.062 6.478 2.713 1.00 0.00 C ATOM 295 CZ TYR A 23 -8.484 5.284 3.090 1.00 0.00 C ATOM 296 OH TYR A 23 -8.732 4.144 2.360 1.00 0.00 O ATOM 0 H TYR A 23 -5.576 7.677 6.477 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.017 9.653 4.317 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.994 8.670 6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.339 9.648 4.989 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.764 6.326 5.784 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.262 8.555 3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.204 4.291 4.483 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.709 6.519 1.849 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.335 4.356 1.617 1.00 0.00 H new ATOM 306 N THR A 24 -6.112 11.661 5.816 1.00 0.00 N ATOM 307 CA THR A 24 -5.919 12.837 6.656 1.00 0.00 C ATOM 308 C THR A 24 -7.139 13.093 7.532 1.00 0.00 C ATOM 309 O THR A 24 -8.098 12.322 7.517 1.00 0.00 O ATOM 310 CB THR A 24 -5.636 14.092 5.808 1.00 0.00 C ATOM 311 OG1 THR A 24 -6.855 14.582 5.237 1.00 0.00 O ATOM 312 CG2 THR A 24 -4.639 13.784 4.701 1.00 0.00 C ATOM 0 H THR A 24 -6.317 11.869 4.839 1.00 0.00 H new ATOM 0 HA THR A 24 -5.056 12.634 7.291 1.00 0.00 H new ATOM 0 HB THR A 24 -5.208 14.854 6.459 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.667 15.381 4.701 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.455 14.685 4.116 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.703 13.439 5.140 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.044 13.007 4.053 1.00 0.00 H new ATOM 320 N GLU A 25 -7.097 14.182 8.294 1.00 0.00 N ATOM 321 CA GLU A 25 -8.201 14.539 9.177 1.00 0.00 C ATOM 322 C GLU A 25 -9.504 14.669 8.393 1.00 0.00 C ATOM 323 O GLU A 25 -10.527 14.098 8.771 1.00 0.00 O ATOM 324 CB GLU A 25 -7.898 15.851 9.904 1.00 0.00 C ATOM 325 CG GLU A 25 -6.973 15.685 11.098 1.00 0.00 C ATOM 326 CD GLU A 25 -7.173 16.764 12.145 1.00 0.00 C ATOM 327 OE1 GLU A 25 -7.468 17.915 11.763 1.00 0.00 O ATOM 328 OE2 GLU A 25 -7.036 16.455 13.347 1.00 0.00 O ATOM 0 H GLU A 25 -6.311 14.832 8.317 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.317 13.743 9.912 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.447 16.551 9.200 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.835 16.295 10.240 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.142 14.708 11.551 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.938 15.703 10.756 1.00 0.00 H new ATOM 335 N ASN A 26 -9.458 15.423 7.300 1.00 0.00 N ATOM 336 CA ASN A 26 -10.635 15.629 6.463 1.00 0.00 C ATOM 337 C ASN A 26 -11.187 14.297 5.964 1.00 0.00 C ATOM 338 O ASN A 26 -12.397 14.077 5.961 1.00 0.00 O ATOM 339 CB ASN A 26 -10.290 16.528 5.275 1.00 0.00 C ATOM 340 CG ASN A 26 -11.481 17.337 4.797 1.00 0.00 C ATOM 341 OD1 ASN A 26 -12.429 16.792 4.232 1.00 0.00 O ATOM 342 ND2 ASN A 26 -11.437 18.645 5.023 1.00 0.00 N ATOM 0 H ASN A 26 -8.619 15.902 6.973 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.400 16.115 7.068 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.484 17.205 5.557 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.918 15.914 4.454 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.210 19.240 4.725 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.631 19.054 5.495 1.00 0.00 H new ATOM 349 N GLY A 27 -10.290 13.411 5.542 1.00 0.00 N ATOM 350 CA GLY A 27 -10.706 12.112 5.047 1.00 0.00 C ATOM 351 C GLY A 27 -10.142 11.808 3.673 1.00 0.00 C ATOM 352 O GLY A 27 -10.641 10.928 2.972 1.00 0.00 O ATOM 0 H GLY A 27 -9.282 13.570 5.534 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.386 11.340 5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.795 12.074 5.006 1.00 0.00 H new ATOM 356 N GLU A 28 -9.101 12.538 3.287 1.00 0.00 N ATOM 357 CA GLU A 28 -8.472 12.343 1.986 1.00 0.00 C ATOM 358 C GLU A 28 -7.426 11.233 2.049 1.00 0.00 C ATOM 359 O GLU A 28 -6.478 11.302 2.832 1.00 0.00 O ATOM 360 CB GLU A 28 -7.824 13.643 1.508 1.00 0.00 C ATOM 361 CG GLU A 28 -8.660 14.880 1.790 1.00 0.00 C ATOM 362 CD GLU A 28 -8.430 15.984 0.776 1.00 0.00 C ATOM 363 OE1 GLU A 28 -9.088 15.964 -0.284 1.00 0.00 O ATOM 364 OE2 GLU A 28 -7.590 16.869 1.045 1.00 0.00 O ATOM 0 H GLU A 28 -8.675 13.270 3.856 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.246 12.050 1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -6.853 13.754 1.990 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.641 13.575 0.436 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -9.715 14.608 1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -8.425 15.253 2.787 1.00 0.00 H new ATOM 371 N VAL A 29 -7.606 10.211 1.219 1.00 0.00 N ATOM 372 CA VAL A 29 -6.678 9.086 1.179 1.00 0.00 C ATOM 373 C VAL A 29 -5.404 9.452 0.426 1.00 0.00 C ATOM 374 O VAL A 29 -5.452 9.864 -0.733 1.00 0.00 O ATOM 375 CB VAL A 29 -7.319 7.854 0.513 1.00 0.00 C ATOM 376 CG1 VAL A 29 -7.378 8.032 -0.996 1.00 0.00 C ATOM 377 CG2 VAL A 29 -6.552 6.592 0.880 1.00 0.00 C ATOM 0 H VAL A 29 -8.385 10.138 0.565 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.429 8.843 2.212 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.340 7.753 0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.834 7.151 -1.449 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.974 8.913 -1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.369 8.160 -1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.018 5.731 0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.520 6.682 0.540 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.568 6.458 1.962 1.00 0.00 H new ATOM 387 N TYR A 30 -4.265 9.297 1.093 1.00 0.00 N ATOM 388 CA TYR A 30 -2.977 9.613 0.488 1.00 0.00 C ATOM 389 C TYR A 30 -1.997 8.455 0.658 1.00 0.00 C ATOM 390 O TYR A 30 -2.246 7.523 1.422 1.00 0.00 O ATOM 391 CB TYR A 30 -2.395 10.883 1.109 1.00 0.00 C ATOM 392 CG TYR A 30 -2.156 10.774 2.598 1.00 0.00 C ATOM 393 CD1 TYR A 30 -3.213 10.843 3.499 1.00 0.00 C ATOM 394 CD2 TYR A 30 -0.874 10.602 3.105 1.00 0.00 C ATOM 395 CE1 TYR A 30 -2.999 10.744 4.860 1.00 0.00 C ATOM 396 CE2 TYR A 30 -0.651 10.501 4.465 1.00 0.00 C ATOM 397 CZ TYR A 30 -1.716 10.573 5.338 1.00 0.00 C ATOM 398 OH TYR A 30 -1.499 10.473 6.693 1.00 0.00 O ATOM 0 H TYR A 30 -4.208 8.955 2.052 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.136 9.778 -0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.453 11.120 0.615 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.073 11.715 0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.219 10.976 3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.037 10.546 2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.831 10.800 5.546 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.352 10.366 4.842 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.541 10.355 6.863 1.00 0.00 H new ATOM 408 N PHE A 31 -0.881 8.524 -0.060 1.00 0.00 N ATOM 409 CA PHE A 31 0.138 7.483 0.010 1.00 0.00 C ATOM 410 C PHE A 31 1.449 8.040 0.555 1.00 0.00 C ATOM 411 O PHE A 31 2.014 8.983 -0.001 1.00 0.00 O ATOM 412 CB PHE A 31 0.367 6.870 -1.374 1.00 0.00 C ATOM 413 CG PHE A 31 -0.788 6.043 -1.862 1.00 0.00 C ATOM 414 CD1 PHE A 31 -1.838 6.633 -2.547 1.00 0.00 C ATOM 415 CD2 PHE A 31 -0.823 4.677 -1.637 1.00 0.00 C ATOM 416 CE1 PHE A 31 -2.902 5.874 -2.997 1.00 0.00 C ATOM 417 CE2 PHE A 31 -1.884 3.913 -2.084 1.00 0.00 C ATOM 418 CZ PHE A 31 -2.925 4.513 -2.766 1.00 0.00 C ATOM 0 H PHE A 31 -0.659 9.289 -0.697 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.217 6.708 0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.559 7.670 -2.089 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.262 6.248 -1.344 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.825 7.697 -2.731 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.011 4.203 -1.106 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.715 6.345 -3.529 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -1.900 2.849 -1.901 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.755 3.919 -3.118 1.00 0.00 H new ATOM 428 N ILE A 32 1.927 7.452 1.647 1.00 0.00 N ATOM 429 CA ILE A 32 3.171 7.890 2.267 1.00 0.00 C ATOM 430 C ILE A 32 4.362 7.109 1.721 1.00 0.00 C ATOM 431 O ILE A 32 4.419 5.884 1.836 1.00 0.00 O ATOM 432 CB ILE A 32 3.124 7.728 3.798 1.00 0.00 C ATOM 433 CG1 ILE A 32 2.379 8.904 4.434 1.00 0.00 C ATOM 434 CG2 ILE A 32 4.532 7.618 4.363 1.00 0.00 C ATOM 435 CD1 ILE A 32 3.268 10.092 4.732 1.00 0.00 C ATOM 0 H ILE A 32 1.472 6.672 2.120 1.00 0.00 H new ATOM 0 HA ILE A 32 3.290 8.946 2.025 1.00 0.00 H new ATOM 0 HB ILE A 32 2.586 6.810 4.035 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.577 9.219 3.767 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.911 8.569 5.360 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.482 7.504 5.446 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.031 6.751 3.930 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.094 8.520 4.119 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.674 10.888 5.181 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.056 9.793 5.424 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.716 10.453 3.806 1.00 0.00 H new ATOM 447 N ASP A 33 5.311 7.825 1.130 1.00 0.00 N ATOM 448 CA ASP A 33 6.503 7.200 0.568 1.00 0.00 C ATOM 449 C ASP A 33 7.718 7.453 1.456 1.00 0.00 C ATOM 450 O ASP A 33 8.311 8.531 1.422 1.00 0.00 O ATOM 451 CB ASP A 33 6.767 7.731 -0.842 1.00 0.00 C ATOM 452 CG ASP A 33 8.072 7.218 -1.418 1.00 0.00 C ATOM 453 OD1 ASP A 33 9.103 7.302 -0.719 1.00 0.00 O ATOM 454 OD2 ASP A 33 8.062 6.733 -2.569 1.00 0.00 O ATOM 0 H ASP A 33 5.279 8.839 1.027 1.00 0.00 H new ATOM 0 HA ASP A 33 6.330 6.125 0.516 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.945 7.441 -1.496 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.787 8.821 -0.819 1.00 0.00 H new ATOM 459 N HIS A 34 8.082 6.451 2.250 1.00 0.00 N ATOM 460 CA HIS A 34 9.227 6.564 3.147 1.00 0.00 C ATOM 461 C HIS A 34 10.536 6.511 2.367 1.00 0.00 C ATOM 462 O HIS A 34 11.435 7.322 2.587 1.00 0.00 O ATOM 463 CB HIS A 34 9.196 5.448 4.191 1.00 0.00 C ATOM 464 CG HIS A 34 8.010 5.514 5.104 1.00 0.00 C ATOM 465 ND1 HIS A 34 8.096 5.901 6.424 1.00 0.00 N ATOM 466 CD2 HIS A 34 6.703 5.240 4.878 1.00 0.00 C ATOM 467 CE1 HIS A 34 6.895 5.862 6.972 1.00 0.00 C ATOM 468 NE2 HIS A 34 6.032 5.464 6.055 1.00 0.00 N ATOM 0 H HIS A 34 7.601 5.552 2.291 1.00 0.00 H new ATOM 0 HA HIS A 34 9.166 7.527 3.654 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.198 4.485 3.681 1.00 0.00 H new ATOM 0 HB3 HIS A 34 10.107 5.495 4.788 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.270 4.908 3.946 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.659 6.113 7.996 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.029 5.343 6.198 1.00 0.00 H new ATOM 476 N ASN A 35 10.637 5.550 1.454 1.00 0.00 N ATOM 477 CA ASN A 35 11.838 5.390 0.642 1.00 0.00 C ATOM 478 C ASN A 35 12.432 6.747 0.277 1.00 0.00 C ATOM 479 O ASN A 35 13.645 6.883 0.115 1.00 0.00 O ATOM 480 CB ASN A 35 11.517 4.602 -0.630 1.00 0.00 C ATOM 481 CG ASN A 35 10.263 5.103 -1.319 1.00 0.00 C ATOM 482 OD1 ASN A 35 9.106 4.674 -0.828 1.00 0.00 O flip ATOM 483 ND2 ASN A 35 10.334 5.866 -2.283 1.00 0.00 N flip ATOM 0 H ASN A 35 9.902 4.871 1.258 1.00 0.00 H new ATOM 0 HA ASN A 35 12.572 4.838 1.228 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.359 4.671 -1.319 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.395 3.548 -0.380 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.245 6.170 -2.627 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.482 6.194 -2.738 1.00 0.00 H new ATOM 490 N THR A 36 11.569 7.750 0.148 1.00 0.00 N ATOM 491 CA THR A 36 12.007 9.096 -0.198 1.00 0.00 C ATOM 492 C THR A 36 11.422 10.128 0.758 1.00 0.00 C ATOM 493 O THR A 36 11.749 11.313 0.687 1.00 0.00 O ATOM 494 CB THR A 36 11.607 9.463 -1.640 1.00 0.00 C ATOM 495 OG1 THR A 36 10.181 9.479 -1.763 1.00 0.00 O ATOM 496 CG2 THR A 36 12.196 8.474 -2.634 1.00 0.00 C ATOM 0 H THR A 36 10.562 7.655 0.278 1.00 0.00 H new ATOM 0 HA THR A 36 13.094 9.105 -0.116 1.00 0.00 H new ATOM 0 HB THR A 36 12.002 10.454 -1.862 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.786 8.918 -1.063 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.900 8.754 -3.645 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.283 8.486 -2.558 1.00 0.00 H new ATOM 0 HG23 THR A 36 11.828 7.472 -2.412 1.00 0.00 H new ATOM 504 N LYS A 37 10.553 9.672 1.655 1.00 0.00 N ATOM 505 CA LYS A 37 9.923 10.555 2.628 1.00 0.00 C ATOM 506 C LYS A 37 9.072 11.612 1.932 1.00 0.00 C ATOM 507 O LYS A 37 9.154 12.799 2.251 1.00 0.00 O ATOM 508 CB LYS A 37 10.985 11.231 3.498 1.00 0.00 C ATOM 509 CG LYS A 37 11.720 10.271 4.417 1.00 0.00 C ATOM 510 CD LYS A 37 10.905 9.955 5.660 1.00 0.00 C ATOM 511 CE LYS A 37 11.793 9.504 6.809 1.00 0.00 C ATOM 512 NZ LYS A 37 12.484 8.221 6.506 1.00 0.00 N ATOM 0 H LYS A 37 10.269 8.695 1.727 1.00 0.00 H new ATOM 0 HA LYS A 37 9.274 9.951 3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.709 11.728 2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.510 12.005 4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.939 9.348 3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 37 12.676 10.705 4.708 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.340 10.838 5.960 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.179 9.175 5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.534 10.275 7.019 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.190 9.388 7.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.039 7.922 7.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.778 7.491 6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.118 8.352 5.692 1.00 0.00 H new ATOM 526 N THR A 38 8.253 11.175 0.981 1.00 0.00 N ATOM 527 CA THR A 38 7.386 12.083 0.241 1.00 0.00 C ATOM 528 C THR A 38 5.928 11.647 0.329 1.00 0.00 C ATOM 529 O THR A 38 5.631 10.498 0.659 1.00 0.00 O ATOM 530 CB THR A 38 7.796 12.167 -1.241 1.00 0.00 C ATOM 531 OG1 THR A 38 9.207 11.959 -1.372 1.00 0.00 O ATOM 532 CG2 THR A 38 7.421 13.519 -1.831 1.00 0.00 C ATOM 0 H THR A 38 8.172 10.196 0.705 1.00 0.00 H new ATOM 0 HA THR A 38 7.496 13.067 0.698 1.00 0.00 H new ATOM 0 HB THR A 38 7.262 11.389 -1.787 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.379 11.026 -1.617 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.721 13.555 -2.878 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.343 13.662 -1.757 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.931 14.310 -1.281 1.00 0.00 H new ATOM 540 N THR A 39 5.020 12.571 0.032 1.00 0.00 N ATOM 541 CA THR A 39 3.592 12.282 0.078 1.00 0.00 C ATOM 542 C THR A 39 2.936 12.535 -1.274 1.00 0.00 C ATOM 543 O THR A 39 3.172 13.564 -1.906 1.00 0.00 O ATOM 544 CB THR A 39 2.881 13.132 1.149 1.00 0.00 C ATOM 545 OG1 THR A 39 3.504 14.418 1.246 1.00 0.00 O ATOM 546 CG2 THR A 39 2.920 12.440 2.503 1.00 0.00 C ATOM 0 H THR A 39 5.248 13.526 -0.243 1.00 0.00 H new ATOM 0 HA THR A 39 3.491 11.228 0.336 1.00 0.00 H new ATOM 0 HB THR A 39 1.839 13.255 0.852 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.046 14.953 1.927 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.412 13.059 3.243 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.419 11.474 2.433 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.956 12.290 2.805 1.00 0.00 H new ATOM 554 N SER A 40 2.110 11.590 -1.712 1.00 0.00 N ATOM 555 CA SER A 40 1.421 11.710 -2.992 1.00 0.00 C ATOM 556 C SER A 40 -0.046 11.313 -2.858 1.00 0.00 C ATOM 557 O SER A 40 -0.423 10.589 -1.936 1.00 0.00 O ATOM 558 CB SER A 40 2.104 10.837 -4.046 1.00 0.00 C ATOM 559 OG SER A 40 1.960 11.395 -5.341 1.00 0.00 O ATOM 0 H SER A 40 1.902 10.733 -1.200 1.00 0.00 H new ATOM 0 HA SER A 40 1.470 12.752 -3.307 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.162 10.733 -3.807 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.674 9.836 -4.028 1.00 0.00 H new ATOM 0 HG SER A 40 2.406 10.820 -5.997 1.00 0.00 H new ATOM 565 N TRP A 41 -0.868 11.791 -3.785 1.00 0.00 N ATOM 566 CA TRP A 41 -2.294 11.486 -3.772 1.00 0.00 C ATOM 567 C TRP A 41 -2.591 10.234 -4.590 1.00 0.00 C ATOM 568 O TRP A 41 -3.533 9.497 -4.296 1.00 0.00 O ATOM 569 CB TRP A 41 -3.095 12.669 -4.320 1.00 0.00 C ATOM 570 CG TRP A 41 -3.001 13.896 -3.465 1.00 0.00 C ATOM 571 CD1 TRP A 41 -2.337 15.052 -3.760 1.00 0.00 C ATOM 572 CD2 TRP A 41 -3.590 14.087 -2.174 1.00 0.00 C ATOM 573 NE1 TRP A 41 -2.478 15.951 -2.730 1.00 0.00 N ATOM 574 CE2 TRP A 41 -3.243 15.383 -1.745 1.00 0.00 C ATOM 575 CE3 TRP A 41 -4.379 13.291 -1.339 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -3.656 15.898 -0.519 1.00 0.00 C ATOM 577 CZ3 TRP A 41 -4.788 13.803 -0.122 1.00 0.00 C ATOM 578 CH2 TRP A 41 -4.427 15.096 0.278 1.00 0.00 C ATOM 0 H TRP A 41 -0.572 12.391 -4.555 1.00 0.00 H new ATOM 0 HA TRP A 41 -2.591 11.302 -2.739 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.740 12.906 -5.323 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -4.141 12.378 -4.413 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.783 15.233 -4.669 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -2.078 16.889 -2.703 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.664 12.294 -1.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -3.378 16.894 -0.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -5.396 13.196 0.532 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.764 15.467 1.235 1.00 0.00 H new ATOM 589 N LEU A 42 -1.781 9.997 -5.616 1.00 0.00 N ATOM 590 CA LEU A 42 -1.957 8.832 -6.477 1.00 0.00 C ATOM 591 C LEU A 42 -1.335 7.591 -5.846 1.00 0.00 C ATOM 592 O LEU A 42 -0.678 7.672 -4.808 1.00 0.00 O ATOM 593 CB LEU A 42 -1.333 9.089 -7.850 1.00 0.00 C ATOM 594 CG LEU A 42 -1.673 10.429 -8.502 1.00 0.00 C ATOM 595 CD1 LEU A 42 -0.667 11.493 -8.093 1.00 0.00 C ATOM 596 CD2 LEU A 42 -1.718 10.288 -10.017 1.00 0.00 C ATOM 0 H LEU A 42 -0.996 10.596 -5.872 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.026 8.658 -6.598 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.250 9.020 -7.753 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.645 8.291 -8.524 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.659 10.740 -8.156 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.926 12.440 -8.567 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.684 11.613 -7.010 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.331 11.190 -8.408 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.961 11.251 -10.465 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.746 9.954 -10.380 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.479 9.557 -10.292 1.00 0.00 H new ATOM 608 N ASP A 43 -1.544 6.443 -6.482 1.00 0.00 N ATOM 609 CA ASP A 43 -1.001 5.184 -5.985 1.00 0.00 C ATOM 610 C ASP A 43 0.268 4.803 -6.742 1.00 0.00 C ATOM 611 O ASP A 43 0.378 4.994 -7.953 1.00 0.00 O ATOM 612 CB ASP A 43 -2.040 4.069 -6.114 1.00 0.00 C ATOM 613 CG ASP A 43 -1.406 2.707 -6.315 1.00 0.00 C ATOM 614 OD1 ASP A 43 -1.073 2.053 -5.305 1.00 0.00 O ATOM 615 OD2 ASP A 43 -1.242 2.295 -7.483 1.00 0.00 O ATOM 0 H ASP A 43 -2.085 6.358 -7.342 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.750 5.316 -4.933 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -2.660 4.049 -5.218 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.700 4.287 -6.954 1.00 0.00 H new