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= -7.93! C(o=-5.2!,f=-14!) USER MOD Set 1.2: A 35 THR OG1 : rot -125:sc= 1.67 USER MOD Set 1.3: A 37 THR OG1 : rot 94:sc= 1.03 USER MOD Single : A 20 MET CE :methyl -141:sc= -0.141 (180deg=-0.884) USER MOD Single : A 23 GLN : amide:sc= -0.135 X(o=-0.14,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0479 USER MOD Single : A 30 TYR OH : rot 0:sc= -0.708 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00814 USER MOD Single : A 39 GLN : amide:sc= -2.04 X(o=-2,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 5.207 -0.471 -1.830 1.00 0.00 N ATOM 205 CA LEU A 15 6.169 -1.539 -2.229 1.00 0.00 C ATOM 206 C LEU A 15 6.735 -1.240 -3.619 1.00 0.00 C ATOM 207 O LEU A 15 6.235 -0.382 -4.320 1.00 0.00 O ATOM 208 CB LEU A 15 5.346 -2.829 -2.255 1.00 0.00 C ATOM 209 CG LEU A 15 5.210 -3.381 -0.835 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.597 -3.539 -0.211 1.00 0.00 C ATOM 211 CD2 LEU A 15 4.380 -2.412 0.010 1.00 0.00 C ATOM 0 HA LEU A 15 7.014 -1.610 -1.545 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.360 -2.634 -2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.827 -3.566 -2.898 1.00 0.00 H new ATOM 0 HG LEU A 15 4.716 -4.352 -0.870 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.498 -3.932 0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.190 -4.228 -0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.093 -2.569 -0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.282 -2.804 1.022 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.875 -1.442 0.043 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.390 -2.299 -0.433 1.00 0.00 H new ATOM 223 N PRO A 16 7.759 -1.964 -3.975 1.00 0.00 N ATOM 224 CA PRO A 16 8.397 -1.778 -5.301 1.00 0.00 C ATOM 225 C PRO A 16 7.468 -2.278 -6.411 1.00 0.00 C ATOM 226 O PRO A 16 6.388 -2.773 -6.153 1.00 0.00 O ATOM 227 CB PRO A 16 9.663 -2.626 -5.212 1.00 0.00 C ATOM 228 CG PRO A 16 9.365 -3.653 -4.168 1.00 0.00 C ATOM 229 CD PRO A 16 8.415 -3.016 -3.190 1.00 0.00 C ATOM 0 HA PRO A 16 8.612 -0.736 -5.536 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.895 -3.092 -6.170 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.526 -2.020 -4.935 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.920 -4.542 -4.616 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.279 -3.972 -3.667 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.694 -3.737 -2.805 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.943 -2.603 -2.330 1.00 0.00 H new ATOM 237 N ALA A 17 7.871 -2.143 -7.644 1.00 0.00 N ATOM 238 CA ALA A 17 7.003 -2.601 -8.767 1.00 0.00 C ATOM 239 C ALA A 17 7.112 -4.117 -8.951 1.00 0.00 C ATOM 240 O ALA A 17 8.182 -4.652 -9.165 1.00 0.00 O ATOM 241 CB ALA A 17 7.536 -1.873 -10.001 1.00 0.00 C ATOM 0 H ALA A 17 8.763 -1.736 -7.923 1.00 0.00 H new ATOM 0 HA ALA A 17 5.951 -2.384 -8.584 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.948 -2.157 -10.874 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.462 -0.796 -9.849 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.579 -2.146 -10.162 1.00 0.00 H new ATOM 247 N GLY A 18 6.009 -4.811 -8.878 1.00 0.00 N ATOM 248 CA GLY A 18 6.043 -6.290 -9.060 1.00 0.00 C ATOM 249 C GLY A 18 5.772 -6.986 -7.725 1.00 0.00 C ATOM 250 O GLY A 18 5.838 -8.191 -7.625 1.00 0.00 O ATOM 0 H GLY A 18 5.085 -4.417 -8.700 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.297 -6.592 -9.795 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.015 -6.595 -9.448 1.00 0.00 H new ATOM 254 N TRP A 19 5.465 -6.243 -6.698 1.00 0.00 N ATOM 255 CA TRP A 19 5.188 -6.882 -5.381 1.00 0.00 C ATOM 256 C TRP A 19 3.769 -6.537 -4.920 1.00 0.00 C ATOM 257 O TRP A 19 3.329 -5.407 -5.021 1.00 0.00 O ATOM 258 CB TRP A 19 6.233 -6.300 -4.433 1.00 0.00 C ATOM 259 CG TRP A 19 7.476 -7.127 -4.508 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.581 -6.805 -5.219 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.759 -8.408 -3.871 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.525 -7.801 -5.055 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.067 -8.811 -4.233 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.017 -9.249 -3.021 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.618 -10.005 -3.769 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.571 -10.453 -2.552 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.869 -10.829 -2.926 1.00 0.00 C ATOM 0 H TRP A 19 5.394 -5.226 -6.713 1.00 0.00 H new ATOM 0 HA TRP A 19 5.247 -7.970 -5.421 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.452 -5.267 -4.703 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.850 -6.288 -3.413 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.705 -5.915 -5.817 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.448 -7.791 -5.489 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.016 -8.968 -2.727 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.618 -10.291 -4.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.994 -11.092 -1.900 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.289 -11.755 -2.562 1.00 0.00 H new ATOM 278 N MET A 20 3.046 -7.503 -4.427 1.00 0.00 N ATOM 279 CA MET A 20 1.650 -7.238 -3.973 1.00 0.00 C ATOM 280 C MET A 20 1.487 -7.577 -2.490 1.00 0.00 C ATOM 281 O MET A 20 2.314 -8.238 -1.895 1.00 0.00 O ATOM 282 CB MET A 20 0.781 -8.164 -4.822 1.00 0.00 C ATOM 283 CG MET A 20 1.152 -8.008 -6.297 1.00 0.00 C ATOM 284 SD MET A 20 0.741 -6.333 -6.847 1.00 0.00 S ATOM 285 CE MET A 20 -1.057 -6.536 -6.874 1.00 0.00 C ATOM 0 H MET A 20 3.361 -8.467 -4.318 1.00 0.00 H new ATOM 0 HA MET A 20 1.378 -6.189 -4.087 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.921 -9.199 -4.509 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.273 -7.926 -4.675 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.216 -8.198 -6.438 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.615 -8.742 -6.898 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.469 -6.015 -7.738 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.303 -7.596 -6.938 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.484 -6.119 -5.962 1.00 0.00 H new ATOM 295 N ARG A 21 0.414 -7.132 -1.898 1.00 0.00 N ATOM 296 CA ARG A 21 0.168 -7.429 -0.458 1.00 0.00 C ATOM 297 C ARG A 21 -1.153 -8.188 -0.307 1.00 0.00 C ATOM 298 O ARG A 21 -2.213 -7.665 -0.591 1.00 0.00 O ATOM 299 CB ARG A 21 0.084 -6.060 0.218 1.00 0.00 C ATOM 300 CG ARG A 21 -0.003 -6.242 1.733 1.00 0.00 C ATOM 301 CD ARG A 21 0.278 -4.907 2.424 1.00 0.00 C ATOM 302 NE ARG A 21 0.698 -5.272 3.805 1.00 0.00 N ATOM 303 CZ ARG A 21 0.753 -4.358 4.737 1.00 0.00 C ATOM 304 NH1 ARG A 21 0.469 -3.115 4.455 1.00 0.00 N ATOM 305 NH2 ARG A 21 1.092 -4.688 5.952 1.00 0.00 N ATOM 0 H ARG A 21 -0.308 -6.572 -2.352 1.00 0.00 H new ATOM 0 HA ARG A 21 0.948 -8.050 -0.017 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.959 -5.463 -0.037 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.789 -5.517 -0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.992 -6.606 2.010 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.716 -6.992 2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.060 -4.351 1.907 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.609 -4.273 2.435 1.00 0.00 H new ATOM 0 HE ARG A 21 0.943 -6.238 4.024 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.203 -2.855 3.505 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.513 -2.404 5.185 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.314 -5.659 6.174 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.135 -3.976 6.681 1.00 0.00 H new ATOM 319 N VAL A 22 -1.104 -9.419 0.123 1.00 0.00 N ATOM 320 CA VAL A 22 -2.367 -10.200 0.274 1.00 0.00 C ATOM 321 C VAL A 22 -2.603 -10.580 1.737 1.00 0.00 C ATOM 322 O VAL A 22 -1.705 -10.555 2.554 1.00 0.00 O ATOM 323 CB VAL A 22 -2.160 -11.455 -0.571 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.503 -12.154 -0.784 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.563 -11.068 -1.926 1.00 0.00 C ATOM 0 H VAL A 22 -0.250 -9.917 0.375 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.237 -9.625 -0.043 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.477 -12.131 -0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.355 -13.050 -1.387 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.926 -12.432 0.181 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.187 -11.479 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.416 -11.965 -2.528 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.243 -10.391 -2.443 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.604 -10.572 -1.773 1.00 0.00 H new ATOM 335 N GLN A 23 -3.814 -10.939 2.065 1.00 0.00 N ATOM 336 CA GLN A 23 -4.136 -11.331 3.465 1.00 0.00 C ATOM 337 C GLN A 23 -4.670 -12.765 3.494 1.00 0.00 C ATOM 338 O GLN A 23 -5.825 -13.011 3.209 1.00 0.00 O ATOM 339 CB GLN A 23 -5.217 -10.346 3.918 1.00 0.00 C ATOM 340 CG GLN A 23 -6.200 -10.082 2.774 1.00 0.00 C ATOM 341 CD GLN A 23 -7.322 -9.167 3.266 1.00 0.00 C ATOM 342 OE1 GLN A 23 -8.486 -9.445 3.054 1.00 0.00 O ATOM 343 NE2 GLN A 23 -7.021 -8.079 3.920 1.00 0.00 N ATOM 0 H GLN A 23 -4.600 -10.978 1.417 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.263 -11.299 4.116 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.749 -10.749 4.780 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -4.757 -9.410 4.236 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.681 -9.620 1.934 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.616 -11.023 2.413 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.044 -7.845 4.098 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.762 -7.463 4.253 1.00 0.00 H new ATOM 352 N ASP A 24 -3.843 -13.715 3.834 1.00 0.00 N ATOM 353 CA ASP A 24 -4.313 -15.130 3.875 1.00 0.00 C ATOM 354 C ASP A 24 -4.528 -15.581 5.321 1.00 0.00 C ATOM 355 O ASP A 24 -4.379 -14.812 6.251 1.00 0.00 O ATOM 356 CB ASP A 24 -3.195 -15.936 3.221 1.00 0.00 C ATOM 357 CG ASP A 24 -3.736 -16.647 1.979 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.924 -16.928 1.953 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.955 -16.897 1.076 1.00 0.00 O ATOM 0 H ASP A 24 -2.864 -13.574 4.085 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.266 -15.262 3.362 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.371 -15.278 2.946 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.798 -16.666 3.927 1.00 0.00 H new ATOM 364 N THR A 25 -4.882 -16.821 5.519 1.00 0.00 N ATOM 365 CA THR A 25 -5.111 -17.321 6.904 1.00 0.00 C ATOM 366 C THR A 25 -3.901 -17.010 7.790 1.00 0.00 C ATOM 367 O THR A 25 -3.984 -16.228 8.716 1.00 0.00 O ATOM 368 CB THR A 25 -5.296 -18.834 6.755 1.00 0.00 C ATOM 369 OG1 THR A 25 -4.288 -19.351 5.897 1.00 0.00 O ATOM 370 CG2 THR A 25 -6.673 -19.126 6.161 1.00 0.00 C ATOM 0 H THR A 25 -5.023 -17.510 4.781 1.00 0.00 H new ATOM 0 HA THR A 25 -5.974 -16.850 7.374 1.00 0.00 H new ATOM 0 HB THR A 25 -5.218 -19.307 7.734 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.404 -20.319 5.802 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.803 -20.203 6.056 1.00 0.00 H new ATOM 0 HG22 THR A 25 -7.445 -18.730 6.821 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.755 -18.653 5.182 1.00 0.00 H new ATOM 378 N SER A 26 -2.779 -17.617 7.514 1.00 0.00 N ATOM 379 CA SER A 26 -1.565 -17.356 8.340 1.00 0.00 C ATOM 380 C SER A 26 -1.441 -15.865 8.649 1.00 0.00 C ATOM 381 O SER A 26 -1.283 -15.465 9.785 1.00 0.00 O ATOM 382 CB SER A 26 -0.393 -17.825 7.479 1.00 0.00 C ATOM 383 OG SER A 26 0.043 -19.100 7.931 1.00 0.00 O ATOM 0 H SER A 26 -2.650 -18.283 6.752 1.00 0.00 H new ATOM 0 HA SER A 26 -1.601 -17.874 9.299 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.695 -17.881 6.433 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.425 -17.107 7.536 1.00 0.00 H new ATOM 0 HG SER A 26 0.794 -19.404 7.379 1.00 0.00 H new ATOM 389 N GLY A 27 -1.511 -15.041 7.645 1.00 0.00 N ATOM 390 CA GLY A 27 -1.397 -13.573 7.874 1.00 0.00 C ATOM 391 C GLY A 27 -1.234 -12.857 6.534 1.00 0.00 C ATOM 392 O GLY A 27 -1.370 -13.452 5.483 1.00 0.00 O ATOM 0 H GLY A 27 -1.643 -15.319 6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.284 -13.205 8.389 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.544 -13.360 8.518 1.00 0.00 H new ATOM 396 N THR A 28 -0.945 -11.587 6.560 1.00 0.00 N ATOM 397 CA THR A 28 -0.775 -10.834 5.285 1.00 0.00 C ATOM 398 C THR A 28 0.656 -10.984 4.764 1.00 0.00 C ATOM 399 O THR A 28 1.606 -10.595 5.414 1.00 0.00 O ATOM 400 CB THR A 28 -1.067 -9.377 5.645 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.230 -9.316 6.459 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.293 -8.569 4.367 1.00 0.00 C ATOM 0 H THR A 28 -0.819 -11.036 7.409 1.00 0.00 H new ATOM 0 HA THR A 28 -1.435 -11.200 4.499 1.00 0.00 H new ATOM 0 HB THR A 28 -0.220 -8.960 6.190 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.418 -8.383 6.692 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.501 -7.531 4.625 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.400 -8.616 3.744 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.140 -8.983 3.819 1.00 0.00 H new ATOM 410 N TYR A 29 0.817 -11.545 3.597 1.00 0.00 N ATOM 411 CA TYR A 29 2.189 -11.719 3.039 1.00 0.00 C ATOM 412 C TYR A 29 2.366 -10.864 1.782 1.00 0.00 C ATOM 413 O TYR A 29 1.655 -9.904 1.564 1.00 0.00 O ATOM 414 CB TYR A 29 2.295 -13.204 2.695 1.00 0.00 C ATOM 415 CG TYR A 29 1.339 -13.536 1.575 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.030 -13.939 1.866 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.764 -13.445 0.244 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.853 -14.252 0.825 1.00 0.00 C ATOM 419 CE2 TYR A 29 0.879 -13.756 -0.796 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.428 -14.160 -0.506 1.00 0.00 C ATOM 421 OH TYR A 29 -1.300 -14.468 -1.530 1.00 0.00 O ATOM 0 H TYR A 29 0.060 -11.890 3.007 1.00 0.00 H new ATOM 0 HA TYR A 29 2.960 -11.408 3.744 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.316 -13.447 2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.066 -13.808 3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.298 -14.008 2.892 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.774 -13.135 0.019 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.862 -14.564 1.049 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.206 -13.684 -1.823 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.847 -14.351 -2.391 1.00 0.00 H new ATOM 431 N TYR A 30 3.312 -11.210 0.954 1.00 0.00 N ATOM 432 CA TYR A 30 3.539 -10.423 -0.293 1.00 0.00 C ATOM 433 C TYR A 30 3.598 -11.362 -1.501 1.00 0.00 C ATOM 434 O TYR A 30 4.312 -12.344 -1.502 1.00 0.00 O ATOM 435 CB TYR A 30 4.883 -9.726 -0.082 1.00 0.00 C ATOM 436 CG TYR A 30 4.718 -8.602 0.913 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.449 -8.888 2.257 1.00 0.00 C ATOM 438 CD2 TYR A 30 4.829 -7.272 0.491 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.292 -7.845 3.177 1.00 0.00 C ATOM 440 CE2 TYR A 30 4.672 -6.229 1.410 1.00 0.00 C ATOM 441 CZ TYR A 30 4.403 -6.515 2.754 1.00 0.00 C ATOM 442 OH TYR A 30 4.248 -5.487 3.660 1.00 0.00 O ATOM 0 H TYR A 30 3.939 -12.004 1.086 1.00 0.00 H new ATOM 0 HA TYR A 30 2.739 -9.708 -0.486 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.622 -10.441 0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.255 -9.335 -1.029 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.363 -9.914 2.584 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.036 -7.051 -0.546 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.085 -8.066 4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.758 -5.203 1.083 1.00 0.00 H new ATOM 0 HH TYR A 30 4.065 -5.859 4.548 1.00 0.00 H new ATOM 452 N TRP A 31 2.846 -11.069 -2.527 1.00 0.00 N ATOM 453 CA TRP A 31 2.852 -11.949 -3.731 1.00 0.00 C ATOM 454 C TRP A 31 3.744 -11.352 -4.825 1.00 0.00 C ATOM 455 O TRP A 31 3.526 -10.253 -5.289 1.00 0.00 O ATOM 456 CB TRP A 31 1.392 -12.001 -4.181 1.00 0.00 C ATOM 457 CG TRP A 31 1.312 -12.459 -5.604 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.118 -13.387 -6.170 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.392 -12.026 -6.648 1.00 0.00 C ATOM 460 NE1 TRP A 31 1.751 -13.550 -7.494 1.00 0.00 N ATOM 461 CE2 TRP A 31 0.691 -12.734 -7.835 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.664 -11.097 -6.677 1.00 0.00 C ATOM 463 CZ2 TRP A 31 -0.031 -12.527 -9.012 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.393 -10.887 -7.858 1.00 0.00 C ATOM 465 CH2 TRP A 31 -1.077 -11.600 -9.023 1.00 0.00 C ATOM 0 H TRP A 31 2.228 -10.259 -2.584 1.00 0.00 H new ATOM 0 HA TRP A 31 3.248 -12.942 -3.520 1.00 0.00 H new ATOM 0 HB2 TRP A 31 0.829 -12.679 -3.540 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.937 -11.016 -4.081 1.00 0.00 H new ATOM 0 HD1 TRP A 31 2.917 -13.914 -5.670 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.208 -14.194 -8.139 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.915 -10.542 -5.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.217 -13.079 -9.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.202 -10.172 -7.869 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.641 -11.433 -9.928 1.00 0.00 H new ATOM 476 N HIS A 32 4.744 -12.076 -5.238 1.00 0.00 N ATOM 477 CA HIS A 32 5.654 -11.564 -6.301 1.00 0.00 C ATOM 478 C HIS A 32 5.041 -11.819 -7.684 1.00 0.00 C ATOM 479 O HIS A 32 4.926 -12.940 -8.132 1.00 0.00 O ATOM 480 CB HIS A 32 6.957 -12.347 -6.112 1.00 0.00 C ATOM 481 CG HIS A 32 8.130 -11.479 -6.481 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.440 -11.913 -6.352 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.208 -10.199 -6.973 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.241 -10.912 -6.760 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.541 -9.844 -7.149 1.00 0.00 N ATOM 0 H HIS A 32 4.973 -13.005 -4.884 1.00 0.00 H new ATOM 0 HA HIS A 32 5.822 -10.489 -6.233 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.048 -12.676 -5.077 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.947 -13.244 -6.732 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.362 -9.564 -7.190 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.320 -10.966 -6.771 1.00 0.00 H new ATOM 0 HE2 HIS A 32 9.905 -8.958 -7.500 1.00 0.00 H new ATOM 493 N ILE A 33 4.629 -10.775 -8.347 1.00 0.00 N ATOM 494 CA ILE A 33 4.001 -10.915 -9.692 1.00 0.00 C ATOM 495 C ILE A 33 5.002 -11.398 -10.758 1.00 0.00 C ATOM 496 O ILE A 33 4.650 -12.193 -11.606 1.00 0.00 O ATOM 497 CB ILE A 33 3.514 -9.506 -10.032 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.572 -9.012 -8.931 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.770 -9.529 -11.368 1.00 0.00 C ATOM 500 CD1 ILE A 33 2.540 -7.482 -8.936 1.00 0.00 C ATOM 0 H ILE A 33 4.702 -9.815 -8.009 1.00 0.00 H new ATOM 0 HA ILE A 33 3.204 -11.658 -9.679 1.00 0.00 H new ATOM 0 HB ILE A 33 4.370 -8.835 -10.106 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.569 -9.408 -9.091 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.907 -9.376 -7.960 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.424 -8.524 -11.609 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.441 -9.879 -12.152 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.914 -10.200 -11.296 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.869 -7.130 -8.152 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.543 -7.096 -8.755 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.184 -7.129 -9.904 1.00 0.00 H new ATOM 512 N PRO A 34 6.207 -10.885 -10.709 1.00 0.00 N ATOM 513 CA PRO A 34 7.228 -11.265 -11.718 1.00 0.00 C ATOM 514 C PRO A 34 7.760 -12.682 -11.481 1.00 0.00 C ATOM 515 O PRO A 34 7.703 -13.526 -12.352 1.00 0.00 O ATOM 516 CB PRO A 34 8.329 -10.228 -11.525 1.00 0.00 C ATOM 517 CG PRO A 34 8.181 -9.754 -10.114 1.00 0.00 C ATOM 518 CD PRO A 34 6.734 -9.926 -9.728 1.00 0.00 C ATOM 0 HA PRO A 34 6.826 -11.277 -12.731 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.314 -10.664 -11.692 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.221 -9.404 -12.230 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.826 -10.326 -9.448 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.479 -8.709 -10.027 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.636 -10.304 -8.710 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.196 -8.979 -9.769 1.00 0.00 H new ATOM 526 N THR A 35 8.288 -12.952 -10.319 1.00 0.00 N ATOM 527 CA THR A 35 8.829 -14.318 -10.055 1.00 0.00 C ATOM 528 C THR A 35 7.721 -15.247 -9.551 1.00 0.00 C ATOM 529 O THR A 35 7.739 -16.437 -9.795 1.00 0.00 O ATOM 530 CB THR A 35 9.892 -14.122 -8.972 1.00 0.00 C ATOM 531 OG1 THR A 35 9.255 -13.913 -7.721 1.00 0.00 O ATOM 532 CG2 THR A 35 10.760 -12.909 -9.316 1.00 0.00 C ATOM 0 H THR A 35 8.369 -12.292 -9.545 1.00 0.00 H new ATOM 0 HA THR A 35 9.239 -14.775 -10.956 1.00 0.00 H new ATOM 0 HB THR A 35 10.522 -15.009 -8.916 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.579 -13.078 -7.324 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.516 -12.772 -8.543 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.249 -13.072 -10.277 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.134 -12.018 -9.374 1.00 0.00 H new ATOM 540 N GLY A 36 6.761 -14.716 -8.849 1.00 0.00 N ATOM 541 CA GLY A 36 5.658 -15.573 -8.329 1.00 0.00 C ATOM 542 C GLY A 36 5.990 -16.013 -6.902 1.00 0.00 C ATOM 543 O GLY A 36 5.155 -16.539 -6.193 1.00 0.00 O ATOM 0 H GLY A 36 6.691 -13.726 -8.612 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.717 -15.023 -8.343 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.527 -16.445 -8.970 1.00 0.00 H new ATOM 547 N THR A 37 7.206 -15.801 -6.478 1.00 0.00 N ATOM 548 CA THR A 37 7.596 -16.205 -5.097 1.00 0.00 C ATOM 549 C THR A 37 6.751 -15.460 -4.064 1.00 0.00 C ATOM 550 O THR A 37 6.205 -14.414 -4.335 1.00 0.00 O ATOM 551 CB THR A 37 9.059 -15.793 -4.964 1.00 0.00 C ATOM 552 OG1 THR A 37 9.750 -16.095 -6.168 1.00 0.00 O ATOM 553 CG2 THR A 37 9.697 -16.547 -3.800 1.00 0.00 C ATOM 0 H THR A 37 7.946 -15.366 -7.028 1.00 0.00 H new ATOM 0 HA THR A 37 7.446 -17.271 -4.928 1.00 0.00 H new ATOM 0 HB THR A 37 9.119 -14.721 -4.775 1.00 0.00 H new ATOM 0 HG1 THR A 37 9.754 -15.306 -6.750 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.742 -16.253 -3.705 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.167 -16.308 -2.878 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.638 -17.620 -3.985 1.00 0.00 H new ATOM 561 N THR A 38 6.653 -15.984 -2.877 1.00 0.00 N ATOM 562 CA THR A 38 5.854 -15.297 -1.821 1.00 0.00 C ATOM 563 C THR A 38 6.750 -14.974 -0.622 1.00 0.00 C ATOM 564 O THR A 38 7.780 -15.589 -0.426 1.00 0.00 O ATOM 565 CB THR A 38 4.761 -16.295 -1.428 1.00 0.00 C ATOM 566 OG1 THR A 38 5.067 -17.573 -1.970 1.00 0.00 O ATOM 567 CG2 THR A 38 3.415 -15.816 -1.975 1.00 0.00 C ATOM 0 H THR A 38 7.091 -16.859 -2.589 1.00 0.00 H new ATOM 0 HA THR A 38 5.429 -14.355 -2.168 1.00 0.00 H new ATOM 0 HB THR A 38 4.707 -16.367 -0.342 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.368 -18.212 -1.717 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.636 -16.525 -1.696 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.180 -14.837 -1.558 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.468 -15.744 -3.061 1.00 0.00 H new ATOM 575 N GLN A 39 6.376 -14.014 0.178 1.00 0.00 N ATOM 576 CA GLN A 39 7.222 -13.662 1.356 1.00 0.00 C ATOM 577 C GLN A 39 6.344 -13.320 2.563 1.00 0.00 C ATOM 578 O GLN A 39 5.304 -13.909 2.774 1.00 0.00 O ATOM 579 CB GLN A 39 8.025 -12.438 0.913 1.00 0.00 C ATOM 580 CG GLN A 39 8.798 -12.772 -0.365 1.00 0.00 C ATOM 581 CD GLN A 39 10.119 -11.999 -0.379 1.00 0.00 C ATOM 582 OE1 GLN A 39 10.162 -10.839 -0.021 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.207 -12.597 -0.782 1.00 0.00 N ATOM 0 H GLN A 39 5.526 -13.460 0.069 1.00 0.00 H new ATOM 0 HA GLN A 39 7.866 -14.487 1.660 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.357 -11.595 0.737 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.716 -12.138 1.701 1.00 0.00 H new ATOM 0 HG2 GLN A 39 8.991 -13.844 -0.417 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.203 -12.513 -1.241 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.172 -13.571 -1.083 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.092 -12.090 -0.796 1.00 0.00 H new ATOM 592 N TRP A 40 6.762 -12.375 3.360 1.00 0.00 N ATOM 593 CA TRP A 40 5.959 -11.997 4.558 1.00 0.00 C ATOM 594 C TRP A 40 6.064 -10.493 4.807 1.00 0.00 C ATOM 595 O TRP A 40 5.076 -9.792 4.880 1.00 0.00 O ATOM 596 CB TRP A 40 6.593 -12.771 5.711 1.00 0.00 C ATOM 597 CG TRP A 40 5.747 -12.630 6.934 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.054 -11.863 8.004 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.465 -13.255 7.233 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.044 -11.978 8.942 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.041 -12.825 8.512 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.637 -14.146 6.525 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.840 -13.262 9.070 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.427 -14.587 7.083 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.029 -14.146 8.353 1.00 0.00 C ATOM 0 H TRP A 40 7.626 -11.848 3.233 1.00 0.00 H new ATOM 0 HA TRP A 40 4.901 -12.229 4.439 1.00 0.00 H new ATOM 0 HB2 TRP A 40 6.693 -13.823 5.445 1.00 0.00 H new ATOM 0 HB3 TRP A 40 7.597 -12.395 5.906 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.943 -11.259 8.109 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.040 -11.496 9.841 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.935 -14.493 5.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.539 -12.920 10.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.799 -15.270 6.531 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.097 -14.489 8.777 1.00 0.00 H new ATOM 616 N GLU A 41 7.261 -9.996 4.943 1.00 0.00 N ATOM 617 CA GLU A 41 7.446 -8.538 5.190 1.00 0.00 C ATOM 618 C GLU A 41 7.592 -7.790 3.862 1.00 0.00 C ATOM 619 O GLU A 41 7.825 -8.391 2.833 1.00 0.00 O ATOM 620 CB GLU A 41 8.734 -8.437 6.008 1.00 0.00 C ATOM 621 CG GLU A 41 8.540 -9.132 7.358 1.00 0.00 C ATOM 622 CD GLU A 41 9.112 -8.254 8.473 1.00 0.00 C ATOM 623 OE1 GLU A 41 8.395 -7.384 8.942 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.256 -8.464 8.838 1.00 0.00 O ATOM 0 H GLU A 41 8.123 -10.539 4.894 1.00 0.00 H new ATOM 0 HA GLU A 41 6.596 -8.095 5.710 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.559 -8.899 5.465 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.999 -7.391 6.161 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.480 -9.317 7.534 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.037 -10.102 7.354 1.00 0.00 H new ATOM 631 N PRO A 42 7.449 -6.494 3.935 1.00 0.00 N ATOM 632 CA PRO A 42 7.566 -5.645 2.723 1.00 0.00 C ATOM 633 C PRO A 42 9.031 -5.528 2.291 1.00 0.00 C ATOM 634 O PRO A 42 9.864 -5.063 3.043 1.00 0.00 O ATOM 635 CB PRO A 42 7.028 -4.293 3.181 1.00 0.00 C ATOM 636 CG PRO A 42 7.228 -4.276 4.664 1.00 0.00 C ATOM 637 CD PRO A 42 7.167 -5.706 5.139 1.00 0.00 C ATOM 0 HA PRO A 42 7.027 -6.047 1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.563 -3.473 2.702 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.975 -4.180 2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.188 -3.827 4.917 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.458 -3.676 5.149 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.901 -5.898 5.922 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.188 -5.947 5.553 1.00 0.00 H new ATOM 645 N PRO A 43 9.298 -5.958 1.086 1.00 0.00 N ATOM 646 CA PRO A 43 10.678 -5.900 0.545 1.00 0.00 C ATOM 647 C PRO A 43 11.040 -4.464 0.153 1.00 0.00 C ATOM 648 O PRO A 43 10.188 -3.677 -0.211 1.00 0.00 O ATOM 649 CB PRO A 43 10.617 -6.797 -0.687 1.00 0.00 C ATOM 650 CG PRO A 43 9.181 -6.786 -1.109 1.00 0.00 C ATOM 651 CD PRO A 43 8.350 -6.531 0.124 1.00 0.00 C ATOM 0 HA PRO A 43 11.433 -6.219 1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.263 -6.421 -1.480 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.952 -7.808 -0.455 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.007 -6.012 -1.856 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.908 -7.737 -1.566 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.530 -5.844 -0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.906 -7.452 0.503 1.00 0.00 H new