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 32 HIS : no HD1:sc= -7.83! C(o=-6.9!,f=-15!) USER MOD Set 1.2: A 35 THR OG1 : rot -127:sc= 0.609! USER MOD Set 1.3: A 37 THR OG1 : rot 92:sc= 0.301 USER MOD Set 2.1: A 23 GLN : amide:sc= -0.262 X(o=-2.1,f=-1.9) USER MOD Set 2.2: A 28 THR OG1 : rot 180:sc= -1.88! USER MOD Single : A 20 MET CE :methyl 156:sc= -0.239 (180deg=-1.13) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00934 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.124 USER MOD Single : A 30 TYR OH : rot -15:sc= -1.69! USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.011 USER MOD Single : A 39 GLN : amide:sc= -5.61! C(o=-5.6!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.639 -0.718 -1.648 1.00 0.00 N ATOM 205 CA LEU A 15 5.596 -1.784 -2.061 1.00 0.00 C ATOM 206 C LEU A 15 6.309 -1.378 -3.351 1.00 0.00 C ATOM 207 O LEU A 15 5.918 -0.431 -4.005 1.00 0.00 O ATOM 208 CB LEU A 15 4.731 -3.024 -2.294 1.00 0.00 C ATOM 209 CG LEU A 15 4.432 -3.698 -0.955 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.744 -4.004 -0.232 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.584 -2.760 -0.093 1.00 0.00 C ATOM 0 HA LEU A 15 6.368 -1.961 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.800 -2.743 -2.787 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.246 -3.720 -2.956 1.00 0.00 H new ATOM 0 HG LEU A 15 3.889 -4.627 -1.129 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.530 -4.485 0.723 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.351 -4.670 -0.845 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.288 -3.076 -0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.369 -3.239 0.863 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.129 -1.832 0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.648 -2.540 -0.607 1.00 0.00 H new ATOM 223 N PRO A 16 7.334 -2.115 -3.677 1.00 0.00 N ATOM 224 CA PRO A 16 8.114 -1.834 -4.909 1.00 0.00 C ATOM 225 C PRO A 16 7.289 -2.183 -6.149 1.00 0.00 C ATOM 226 O PRO A 16 6.082 -2.312 -6.087 1.00 0.00 O ATOM 227 CB PRO A 16 9.328 -2.751 -4.780 1.00 0.00 C ATOM 228 CG PRO A 16 8.876 -3.860 -3.886 1.00 0.00 C ATOM 229 CD PRO A 16 7.863 -3.269 -2.942 1.00 0.00 C ATOM 0 HA PRO A 16 8.392 -0.785 -5.016 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.642 -3.130 -5.752 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.180 -2.222 -4.354 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.437 -4.671 -4.467 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.718 -4.281 -3.336 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.077 -3.984 -2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.321 -2.968 -2.000 1.00 0.00 H new ATOM 237 N ALA A 17 7.927 -2.333 -7.276 1.00 0.00 N ATOM 238 CA ALA A 17 7.173 -2.671 -8.517 1.00 0.00 C ATOM 239 C ALA A 17 7.214 -4.180 -8.771 1.00 0.00 C ATOM 240 O ALA A 17 8.266 -4.760 -8.956 1.00 0.00 O ATOM 241 CB ALA A 17 7.891 -1.916 -9.635 1.00 0.00 C ATOM 0 H ALA A 17 8.936 -2.237 -7.392 1.00 0.00 H new ATOM 0 HA ALA A 17 6.121 -2.393 -8.449 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.394 -2.114 -10.585 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.864 -0.846 -9.427 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.927 -2.249 -9.691 1.00 0.00 H new ATOM 247 N GLY A 18 6.076 -4.817 -8.784 1.00 0.00 N ATOM 248 CA GLY A 18 6.045 -6.286 -9.029 1.00 0.00 C ATOM 249 C GLY A 18 5.747 -7.022 -7.721 1.00 0.00 C ATOM 250 O GLY A 18 5.771 -8.234 -7.665 1.00 0.00 O ATOM 0 H GLY A 18 5.165 -4.383 -8.635 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.285 -6.524 -9.773 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.001 -6.617 -9.434 1.00 0.00 H new ATOM 254 N TRP A 19 5.468 -6.304 -6.668 1.00 0.00 N ATOM 255 CA TRP A 19 5.169 -6.975 -5.372 1.00 0.00 C ATOM 256 C TRP A 19 3.758 -6.605 -4.905 1.00 0.00 C ATOM 257 O TRP A 19 3.321 -5.480 -5.049 1.00 0.00 O ATOM 258 CB TRP A 19 6.220 -6.445 -4.402 1.00 0.00 C ATOM 259 CG TRP A 19 7.450 -7.289 -4.503 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.577 -6.943 -5.165 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.693 -8.614 -3.946 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.498 -7.968 -5.047 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.001 -9.020 -4.306 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.917 -9.494 -3.171 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.518 -10.253 -3.911 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.435 -10.737 -2.772 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.733 -11.116 -3.143 1.00 0.00 C ATOM 0 H TRP A 19 5.434 -5.285 -6.649 1.00 0.00 H new ATOM 0 HA TRP A 19 5.202 -8.062 -5.446 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.456 -5.407 -4.635 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.834 -6.463 -3.383 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.733 -6.017 -5.699 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.431 -7.948 -5.458 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.916 -9.212 -2.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.519 -10.539 -4.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.830 -11.405 -2.176 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.125 -12.074 -2.835 1.00 0.00 H new ATOM 278 N MET A 20 3.039 -7.544 -4.357 1.00 0.00 N ATOM 279 CA MET A 20 1.654 -7.251 -3.893 1.00 0.00 C ATOM 280 C MET A 20 1.518 -7.525 -2.393 1.00 0.00 C ATOM 281 O MET A 20 2.350 -8.173 -1.791 1.00 0.00 O ATOM 282 CB MET A 20 0.765 -8.208 -4.690 1.00 0.00 C ATOM 283 CG MET A 20 1.158 -8.164 -6.167 1.00 0.00 C ATOM 284 SD MET A 20 -0.232 -7.539 -7.144 1.00 0.00 S ATOM 285 CE MET A 20 -0.387 -5.936 -6.319 1.00 0.00 C ATOM 0 H MET A 20 3.351 -8.504 -4.210 1.00 0.00 H new ATOM 0 HA MET A 20 1.383 -6.207 -4.047 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.870 -9.223 -4.306 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.282 -7.929 -4.574 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.029 -7.523 -6.303 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.438 -9.160 -6.509 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.867 -5.225 -6.992 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.991 -6.047 -5.418 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.603 -5.568 -6.049 1.00 0.00 H new ATOM 295 N ARG A 21 0.464 -7.046 -1.794 1.00 0.00 N ATOM 296 CA ARG A 21 0.252 -7.284 -0.337 1.00 0.00 C ATOM 297 C ARG A 21 -1.064 -8.036 -0.133 1.00 0.00 C ATOM 298 O ARG A 21 -2.135 -7.485 -0.291 1.00 0.00 O ATOM 299 CB ARG A 21 0.183 -5.891 0.292 1.00 0.00 C ATOM 300 CG ARG A 21 0.352 -6.007 1.808 1.00 0.00 C ATOM 301 CD ARG A 21 0.232 -4.620 2.443 1.00 0.00 C ATOM 302 NE ARG A 21 0.260 -4.865 3.911 1.00 0.00 N ATOM 303 CZ ARG A 21 -0.633 -4.309 4.683 1.00 0.00 C ATOM 304 NH1 ARG A 21 -1.898 -4.366 4.364 1.00 0.00 N ATOM 305 NH2 ARG A 21 -0.263 -3.695 5.773 1.00 0.00 N ATOM 0 H ARG A 21 -0.264 -6.497 -2.252 1.00 0.00 H new ATOM 0 HA ARG A 21 1.044 -7.884 0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.963 -5.253 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.772 -5.421 0.057 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.406 -6.674 2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.322 -6.444 2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.053 -3.973 2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.693 -4.127 2.143 1.00 0.00 H new ATOM 0 HE ARG A 21 0.978 -5.468 4.314 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.188 -4.845 3.511 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.596 -3.931 4.967 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.725 -3.649 6.022 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.962 -3.261 6.376 1.00 0.00 H new ATOM 319 N VAL A 22 -0.996 -9.296 0.199 1.00 0.00 N ATOM 320 CA VAL A 22 -2.249 -10.082 0.390 1.00 0.00 C ATOM 321 C VAL A 22 -2.441 -10.464 1.858 1.00 0.00 C ATOM 322 O VAL A 22 -1.515 -10.448 2.644 1.00 0.00 O ATOM 323 CB VAL A 22 -2.056 -11.339 -0.453 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.402 -12.038 -0.639 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.481 -10.959 -1.821 1.00 0.00 C ATOM 0 H VAL A 22 -0.130 -9.815 0.346 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.129 -9.510 0.097 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.364 -12.012 0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.265 -12.936 -1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.807 -12.312 0.335 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.095 -11.365 -1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.344 -11.859 -2.421 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.169 -10.284 -2.330 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.520 -10.463 -1.687 1.00 0.00 H new ATOM 335 N GLN A 23 -3.642 -10.819 2.224 1.00 0.00 N ATOM 336 CA GLN A 23 -3.916 -11.220 3.634 1.00 0.00 C ATOM 337 C GLN A 23 -4.459 -12.652 3.670 1.00 0.00 C ATOM 338 O GLN A 23 -5.654 -12.871 3.689 1.00 0.00 O ATOM 339 CB GLN A 23 -4.970 -10.231 4.131 1.00 0.00 C ATOM 340 CG GLN A 23 -4.368 -9.359 5.236 1.00 0.00 C ATOM 341 CD GLN A 23 -5.023 -7.977 5.209 1.00 0.00 C ATOM 342 OE1 GLN A 23 -4.386 -6.984 5.504 1.00 0.00 O ATOM 343 NE2 GLN A 23 -6.277 -7.868 4.866 1.00 0.00 N ATOM 0 H GLN A 23 -4.451 -10.849 1.603 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.021 -11.200 4.255 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.316 -9.606 3.307 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.839 -10.769 4.510 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.522 -9.827 6.208 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.291 -9.266 5.094 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.812 -8.700 4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -6.722 -6.951 4.845 1.00 0.00 H new ATOM 352 N ASP A 24 -3.593 -13.628 3.675 1.00 0.00 N ATOM 353 CA ASP A 24 -4.064 -15.043 3.703 1.00 0.00 C ATOM 354 C ASP A 24 -4.475 -15.443 5.122 1.00 0.00 C ATOM 355 O ASP A 24 -4.479 -14.636 6.030 1.00 0.00 O ATOM 356 CB ASP A 24 -2.868 -15.867 3.237 1.00 0.00 C ATOM 357 CG ASP A 24 -3.234 -16.620 1.957 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.059 -17.515 2.034 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.682 -16.288 0.920 1.00 0.00 O ATOM 0 H ASP A 24 -2.580 -13.508 3.661 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.937 -15.198 3.070 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.013 -15.216 3.056 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.574 -16.572 4.015 1.00 0.00 H new ATOM 364 N THR A 25 -4.823 -16.686 5.319 1.00 0.00 N ATOM 365 CA THR A 25 -5.236 -17.141 6.678 1.00 0.00 C ATOM 366 C THR A 25 -4.045 -17.088 7.638 1.00 0.00 C ATOM 367 O THR A 25 -4.203 -16.902 8.829 1.00 0.00 O ATOM 368 CB THR A 25 -5.706 -18.584 6.487 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.691 -19.327 5.828 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.982 -18.601 5.645 1.00 0.00 C ATOM 0 H THR A 25 -4.839 -17.407 4.597 1.00 0.00 H new ATOM 0 HA THR A 25 -6.016 -16.511 7.105 1.00 0.00 H new ATOM 0 HB THR A 25 -5.911 -19.031 7.460 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.990 -20.252 5.706 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.315 -19.630 5.510 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.760 -18.031 6.152 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.781 -18.154 4.671 1.00 0.00 H new ATOM 378 N SER A 26 -2.855 -17.251 7.131 1.00 0.00 N ATOM 379 CA SER A 26 -1.656 -17.211 8.017 1.00 0.00 C ATOM 380 C SER A 26 -1.326 -15.765 8.395 1.00 0.00 C ATOM 381 O SER A 26 -0.758 -15.499 9.435 1.00 0.00 O ATOM 382 CB SER A 26 -0.528 -17.821 7.186 1.00 0.00 C ATOM 383 OG SER A 26 -0.220 -19.115 7.690 1.00 0.00 O ATOM 0 H SER A 26 -2.660 -17.410 6.143 1.00 0.00 H new ATOM 0 HA SER A 26 -1.813 -17.754 8.949 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.826 -17.887 6.140 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.355 -17.183 7.226 1.00 0.00 H new ATOM 0 HG SER A 26 0.502 -19.510 7.158 1.00 0.00 H new ATOM 389 N GLY A 27 -1.678 -14.829 7.556 1.00 0.00 N ATOM 390 CA GLY A 27 -1.385 -13.402 7.868 1.00 0.00 C ATOM 391 C GLY A 27 -1.213 -12.618 6.567 1.00 0.00 C ATOM 392 O GLY A 27 -1.553 -13.085 5.499 1.00 0.00 O ATOM 0 H GLY A 27 -2.155 -14.991 6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.196 -12.974 8.458 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.480 -13.329 8.471 1.00 0.00 H new ATOM 396 N THR A 28 -0.687 -11.427 6.648 1.00 0.00 N ATOM 397 CA THR A 28 -0.493 -10.609 5.416 1.00 0.00 C ATOM 398 C THR A 28 0.907 -10.837 4.842 1.00 0.00 C ATOM 399 O THR A 28 1.900 -10.485 5.448 1.00 0.00 O ATOM 400 CB THR A 28 -0.653 -9.160 5.879 1.00 0.00 C ATOM 401 OG1 THR A 28 -1.856 -9.034 6.624 1.00 0.00 O ATOM 402 CG2 THR A 28 -0.704 -8.233 4.663 1.00 0.00 C ATOM 0 H THR A 28 -0.383 -10.984 7.515 1.00 0.00 H new ATOM 0 HA THR A 28 -1.202 -10.870 4.630 1.00 0.00 H new ATOM 0 HB THR A 28 0.195 -8.884 6.506 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.960 -8.107 6.923 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.818 -7.202 4.996 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.220 -8.330 4.093 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.550 -8.506 4.032 1.00 0.00 H new ATOM 410 N TYR A 29 1.000 -11.419 3.675 1.00 0.00 N ATOM 411 CA TYR A 29 2.343 -11.658 3.075 1.00 0.00 C ATOM 412 C TYR A 29 2.511 -10.824 1.803 1.00 0.00 C ATOM 413 O TYR A 29 1.846 -9.825 1.612 1.00 0.00 O ATOM 414 CB TYR A 29 2.387 -13.153 2.753 1.00 0.00 C ATOM 415 CG TYR A 29 1.411 -13.470 1.645 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.087 -13.809 1.951 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.832 -13.430 0.310 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.814 -14.109 0.923 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.930 -13.730 -0.718 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.393 -14.069 -0.411 1.00 0.00 C ATOM 421 OH TYR A 29 -1.282 -14.365 -1.425 1.00 0.00 O ATOM 0 H TYR A 29 0.209 -11.737 3.115 1.00 0.00 H new ATOM 0 HA TYR A 29 3.149 -11.371 3.750 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.395 -13.440 2.454 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.141 -13.733 3.643 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.239 -13.839 2.980 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.853 -13.168 0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.835 -14.371 1.159 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.255 -13.700 -1.748 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.828 -14.289 -2.290 1.00 0.00 H new ATOM 431 N TYR A 30 3.397 -11.223 0.934 1.00 0.00 N ATOM 432 CA TYR A 30 3.607 -10.448 -0.322 1.00 0.00 C ATOM 433 C TYR A 30 3.709 -11.395 -1.522 1.00 0.00 C ATOM 434 O TYR A 30 4.449 -12.358 -1.506 1.00 0.00 O ATOM 435 CB TYR A 30 4.925 -9.700 -0.105 1.00 0.00 C ATOM 436 CG TYR A 30 4.701 -8.567 0.868 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.863 -8.779 2.243 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.327 -7.303 0.396 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.650 -7.728 3.144 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.116 -6.252 1.297 1.00 0.00 C ATOM 441 CZ TYR A 30 4.276 -6.465 2.672 1.00 0.00 C ATOM 442 OH TYR A 30 4.064 -5.432 3.561 1.00 0.00 O ATOM 0 H TYR A 30 3.984 -12.051 1.038 1.00 0.00 H new ATOM 0 HA TYR A 30 2.782 -9.767 -0.533 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.684 -10.381 0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.297 -9.312 -1.053 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.152 -9.753 2.609 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.201 -7.138 -0.664 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.775 -7.893 4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.830 -5.277 0.931 1.00 0.00 H new ATOM 0 HH TYR A 30 3.979 -5.793 4.468 1.00 0.00 H new ATOM 452 N TRP A 31 2.967 -11.127 -2.561 1.00 0.00 N ATOM 453 CA TRP A 31 3.012 -12.008 -3.765 1.00 0.00 C ATOM 454 C TRP A 31 3.940 -11.407 -4.825 1.00 0.00 C ATOM 455 O TRP A 31 3.839 -10.249 -5.170 1.00 0.00 O ATOM 456 CB TRP A 31 1.569 -12.049 -4.271 1.00 0.00 C ATOM 457 CG TRP A 31 1.537 -12.568 -5.674 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.436 -13.426 -6.208 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.574 -12.274 -6.727 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.086 -13.678 -7.522 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.945 -12.991 -7.889 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.575 -11.464 -6.786 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.203 -12.908 -9.068 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.324 -11.378 -7.971 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.935 -12.097 -9.110 1.00 0.00 C ATOM 0 H TRP A 31 2.329 -10.334 -2.629 1.00 0.00 H new ATOM 0 HA TRP A 31 3.395 -13.003 -3.540 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.965 -12.686 -3.624 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.132 -11.051 -4.233 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.287 -13.845 -5.693 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.607 -14.296 -8.144 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.883 -10.905 -5.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.506 -13.466 -9.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.205 -10.754 -8.005 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.514 -12.024 -10.019 1.00 0.00 H new ATOM 476 N HIS A 32 4.842 -12.190 -5.347 1.00 0.00 N ATOM 477 CA HIS A 32 5.771 -11.665 -6.387 1.00 0.00 C ATOM 478 C HIS A 32 5.168 -11.891 -7.779 1.00 0.00 C ATOM 479 O HIS A 32 5.144 -12.992 -8.293 1.00 0.00 O ATOM 480 CB HIS A 32 7.068 -12.456 -6.191 1.00 0.00 C ATOM 481 CG HIS A 32 8.239 -11.616 -6.627 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.543 -12.087 -6.586 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.319 -10.333 -7.110 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.343 -11.102 -7.035 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.648 -10.011 -7.368 1.00 0.00 N ATOM 0 H HIS A 32 4.976 -13.170 -5.099 1.00 0.00 H new ATOM 0 HA HIS A 32 5.950 -10.593 -6.301 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.179 -12.739 -5.144 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.034 -13.380 -6.769 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.478 -9.674 -7.266 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.417 -11.184 -7.116 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.013 -9.131 -7.733 1.00 0.00 H new ATOM 493 N ILE A 33 4.659 -10.847 -8.372 1.00 0.00 N ATOM 494 CA ILE A 33 4.022 -10.957 -9.717 1.00 0.00 C ATOM 495 C ILE A 33 5.009 -11.420 -10.804 1.00 0.00 C ATOM 496 O ILE A 33 4.647 -12.205 -11.658 1.00 0.00 O ATOM 497 CB ILE A 33 3.535 -9.541 -10.023 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.599 -9.067 -8.908 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.781 -9.536 -11.354 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.904 -7.775 -9.342 1.00 0.00 C ATOM 0 H ILE A 33 4.657 -9.907 -7.976 1.00 0.00 H new ATOM 0 HA ILE A 33 3.225 -11.701 -9.712 1.00 0.00 H new ATOM 0 HB ILE A 33 4.393 -8.871 -10.087 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.858 -9.836 -8.689 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.164 -8.899 -7.991 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.434 -8.526 -11.572 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.446 -9.871 -12.150 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.925 -10.208 -11.290 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.237 -7.436 -8.549 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.653 -7.008 -9.539 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.326 -7.959 -10.248 1.00 0.00 H new ATOM 512 N PRO A 34 6.211 -10.901 -10.768 1.00 0.00 N ATOM 513 CA PRO A 34 7.214 -11.262 -11.805 1.00 0.00 C ATOM 514 C PRO A 34 7.723 -12.697 -11.627 1.00 0.00 C ATOM 515 O PRO A 34 7.650 -13.502 -12.533 1.00 0.00 O ATOM 516 CB PRO A 34 8.334 -10.248 -11.590 1.00 0.00 C ATOM 517 CG PRO A 34 8.206 -9.818 -10.165 1.00 0.00 C ATOM 518 CD PRO A 34 6.754 -9.954 -9.784 1.00 0.00 C ATOM 0 HA PRO A 34 6.800 -11.231 -12.813 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.310 -10.694 -11.780 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.233 -9.400 -12.268 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.832 -10.435 -9.520 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.540 -8.788 -10.043 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.643 -10.329 -8.767 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.239 -8.994 -9.828 1.00 0.00 H new ATOM 526 N THR A 35 8.247 -13.025 -10.480 1.00 0.00 N ATOM 527 CA THR A 35 8.764 -14.410 -10.273 1.00 0.00 C ATOM 528 C THR A 35 7.638 -15.336 -9.809 1.00 0.00 C ATOM 529 O THR A 35 7.501 -16.447 -10.283 1.00 0.00 O ATOM 530 CB THR A 35 9.832 -14.277 -9.187 1.00 0.00 C ATOM 531 OG1 THR A 35 9.201 -14.101 -7.927 1.00 0.00 O ATOM 532 CG2 THR A 35 10.721 -13.068 -9.487 1.00 0.00 C ATOM 0 H THR A 35 8.340 -12.400 -9.680 1.00 0.00 H new ATOM 0 HA THR A 35 9.166 -14.839 -11.190 1.00 0.00 H new ATOM 0 HB THR A 35 10.445 -15.178 -9.166 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.559 -13.300 -7.491 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.482 -12.975 -8.712 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.204 -13.203 -10.455 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.112 -12.165 -9.508 1.00 0.00 H new ATOM 540 N GLY A 36 6.834 -14.890 -8.886 1.00 0.00 N ATOM 541 CA GLY A 36 5.718 -15.745 -8.391 1.00 0.00 C ATOM 542 C GLY A 36 6.026 -16.211 -6.967 1.00 0.00 C ATOM 543 O GLY A 36 5.204 -16.820 -6.311 1.00 0.00 O ATOM 0 H GLY A 36 6.901 -13.969 -8.452 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.782 -15.186 -8.408 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.587 -16.606 -9.047 1.00 0.00 H new ATOM 547 N THR A 37 7.205 -15.931 -6.482 1.00 0.00 N ATOM 548 CA THR A 37 7.566 -16.357 -5.101 1.00 0.00 C ATOM 549 C THR A 37 6.761 -15.564 -4.072 1.00 0.00 C ATOM 550 O THR A 37 6.232 -14.513 -4.361 1.00 0.00 O ATOM 551 CB THR A 37 9.051 -16.035 -4.965 1.00 0.00 C ATOM 552 OG1 THR A 37 9.734 -16.444 -6.143 1.00 0.00 O ATOM 553 CG2 THR A 37 9.623 -16.771 -3.757 1.00 0.00 C ATOM 0 H THR A 37 7.935 -15.425 -6.984 1.00 0.00 H new ATOM 0 HA THR A 37 7.354 -17.412 -4.930 1.00 0.00 H new ATOM 0 HB THR A 37 9.180 -14.962 -4.827 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.777 -15.695 -6.773 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.684 -16.541 -3.660 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.099 -16.453 -2.856 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.495 -17.845 -3.891 1.00 0.00 H new ATOM 561 N THR A 38 6.671 -16.056 -2.870 1.00 0.00 N ATOM 562 CA THR A 38 5.904 -15.326 -1.819 1.00 0.00 C ATOM 563 C THR A 38 6.821 -14.982 -0.643 1.00 0.00 C ATOM 564 O THR A 38 7.913 -15.502 -0.522 1.00 0.00 O ATOM 565 CB THR A 38 4.801 -16.292 -1.381 1.00 0.00 C ATOM 566 OG1 THR A 38 5.110 -17.603 -1.836 1.00 0.00 O ATOM 567 CG2 THR A 38 3.465 -15.844 -1.977 1.00 0.00 C ATOM 0 H THR A 38 7.095 -16.933 -2.567 1.00 0.00 H new ATOM 0 HA THR A 38 5.492 -14.386 -2.186 1.00 0.00 H new ATOM 0 HB THR A 38 4.730 -16.294 -0.293 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.404 -18.222 -1.554 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.679 -16.532 -1.665 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.229 -14.839 -1.626 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.535 -15.841 -3.065 1.00 0.00 H new ATOM 575 N GLN A 39 6.389 -14.108 0.226 1.00 0.00 N ATOM 576 CA GLN A 39 7.241 -13.734 1.390 1.00 0.00 C ATOM 577 C GLN A 39 6.368 -13.398 2.603 1.00 0.00 C ATOM 578 O GLN A 39 5.356 -14.027 2.844 1.00 0.00 O ATOM 579 CB GLN A 39 8.018 -12.499 0.932 1.00 0.00 C ATOM 580 CG GLN A 39 8.740 -12.808 -0.381 1.00 0.00 C ATOM 581 CD GLN A 39 9.827 -11.758 -0.623 1.00 0.00 C ATOM 582 OE1 GLN A 39 9.746 -10.656 -0.120 1.00 0.00 O ATOM 583 NE2 GLN A 39 10.850 -12.057 -1.377 1.00 0.00 N ATOM 0 H GLN A 39 5.485 -13.638 0.180 1.00 0.00 H new ATOM 0 HA GLN A 39 7.903 -14.545 1.692 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.338 -11.658 0.796 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.739 -12.206 1.695 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.183 -13.803 -0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.030 -12.809 -1.208 1.00 0.00 H new ATOM 0 HE21 GLN A 39 10.919 -12.983 -1.800 1.00 0.00 H new ATOM 0 HE22 GLN A 39 11.581 -11.365 -1.543 1.00 0.00 H new ATOM 592 N TRP A 40 6.752 -12.412 3.366 1.00 0.00 N ATOM 593 CA TRP A 40 5.948 -12.036 4.563 1.00 0.00 C ATOM 594 C TRP A 40 6.028 -10.528 4.797 1.00 0.00 C ATOM 595 O TRP A 40 5.027 -9.848 4.896 1.00 0.00 O ATOM 596 CB TRP A 40 6.597 -12.785 5.723 1.00 0.00 C ATOM 597 CG TRP A 40 5.759 -12.622 6.950 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.075 -11.838 8.005 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.475 -13.237 7.265 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.070 -11.931 8.948 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.061 -12.781 8.539 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.640 -14.135 6.579 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.860 -13.202 9.111 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.430 -14.561 7.150 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.041 -14.095 8.415 1.00 0.00 C ATOM 0 H TRP A 40 7.589 -11.850 3.212 1.00 0.00 H new ATOM 0 HA TRP A 40 4.894 -12.288 4.449 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.699 -13.842 5.476 1.00 0.00 H new ATOM 0 HB3 TRP A 40 7.601 -12.401 5.902 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.968 -11.237 8.096 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.073 -11.433 9.838 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.931 -14.500 5.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.565 -12.840 10.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.796 -15.251 6.613 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.110 -14.426 8.850 1.00 0.00 H new ATOM 616 N GLU A 41 7.218 -10.004 4.892 1.00 0.00 N ATOM 617 CA GLU A 41 7.377 -8.539 5.124 1.00 0.00 C ATOM 618 C GLU A 41 7.467 -7.796 3.788 1.00 0.00 C ATOM 619 O GLU A 41 7.716 -8.392 2.760 1.00 0.00 O ATOM 620 CB GLU A 41 8.687 -8.401 5.900 1.00 0.00 C ATOM 621 CG GLU A 41 8.707 -9.398 7.059 1.00 0.00 C ATOM 622 CD GLU A 41 10.124 -9.490 7.629 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.907 -8.593 7.363 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.402 -10.456 8.320 1.00 0.00 O ATOM 0 H GLU A 41 8.090 -10.528 4.819 1.00 0.00 H new ATOM 0 HA GLU A 41 6.533 -8.115 5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.534 -8.581 5.238 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.790 -7.385 6.280 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.011 -9.082 7.836 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.378 -10.378 6.715 1.00 0.00 H new ATOM 631 N PRO A 42 7.262 -6.507 3.855 1.00 0.00 N ATOM 632 CA PRO A 42 7.321 -5.661 2.638 1.00 0.00 C ATOM 633 C PRO A 42 8.773 -5.482 2.181 1.00 0.00 C ATOM 634 O PRO A 42 9.578 -4.907 2.887 1.00 0.00 O ATOM 635 CB PRO A 42 6.733 -4.331 3.098 1.00 0.00 C ATOM 636 CG PRO A 42 6.956 -4.298 4.577 1.00 0.00 C ATOM 637 CD PRO A 42 6.958 -5.726 5.059 1.00 0.00 C ATOM 0 HA PRO A 42 6.785 -6.091 1.792 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.224 -3.491 2.606 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.672 -4.265 2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.902 -3.811 4.813 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.171 -3.726 5.072 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.706 -5.884 5.836 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.994 -6.005 5.483 1.00 0.00 H new ATOM 645 N PRO A 43 9.057 -5.978 1.008 1.00 0.00 N ATOM 646 CA PRO A 43 10.425 -5.867 0.447 1.00 0.00 C ATOM 647 C PRO A 43 10.701 -4.431 -0.003 1.00 0.00 C ATOM 648 O PRO A 43 9.913 -3.827 -0.703 1.00 0.00 O ATOM 649 CB PRO A 43 10.400 -6.817 -0.747 1.00 0.00 C ATOM 650 CG PRO A 43 8.960 -6.903 -1.144 1.00 0.00 C ATOM 651 CD PRO A 43 8.142 -6.681 0.102 1.00 0.00 C ATOM 0 HA PRO A 43 11.206 -6.115 1.166 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.013 -6.439 -1.565 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.795 -7.797 -0.480 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.723 -6.153 -1.899 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.739 -7.876 -1.582 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.252 -6.087 -0.106 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.803 -7.624 0.530 1.00 0.00 H new