USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 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= -14.9! C(o=-20!,f=-21!) USER MOD Set 1.2: A 35 THR OG1 : rot -110:sc= -5.22! USER MOD Single : A 20 MET CE :methyl 163:sc= -4.34! (180deg=-5.49!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 133:sc= -0.56 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00363 USER MOD Single : A 39 GLN :FLIP amide:sc= -2.38! C(o=-3.9!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 204 N LEU A 15 4.046 -1.150 -1.691 1.00 0.00 N ATOM 205 CA LEU A 15 5.118 -2.118 -2.056 1.00 0.00 C ATOM 206 C LEU A 15 5.823 -1.655 -3.334 1.00 0.00 C ATOM 207 O LEU A 15 5.354 -0.760 -4.009 1.00 0.00 O ATOM 208 CB LEU A 15 4.389 -3.441 -2.300 1.00 0.00 C ATOM 209 CG LEU A 15 4.063 -4.099 -0.959 1.00 0.00 C ATOM 210 CD1 LEU A 15 5.357 -4.353 -0.185 1.00 0.00 C ATOM 211 CD2 LEU A 15 3.157 -3.173 -0.146 1.00 0.00 C ATOM 0 HA LEU A 15 5.879 -2.209 -1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.472 -3.265 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.010 -4.105 -2.901 1.00 0.00 H new ATOM 0 HG LEU A 15 3.554 -5.047 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.123 -4.822 0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.004 -5.012 -0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.868 -3.406 -0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.923 -3.640 0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.667 -2.226 0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.234 -2.992 -0.696 1.00 0.00 H new ATOM 223 N PRO A 16 6.924 -2.288 -3.630 1.00 0.00 N ATOM 224 CA PRO A 16 7.693 -1.942 -4.850 1.00 0.00 C ATOM 225 C PRO A 16 6.896 -2.322 -6.099 1.00 0.00 C ATOM 226 O PRO A 16 5.692 -2.486 -6.050 1.00 0.00 O ATOM 227 CB PRO A 16 8.966 -2.775 -4.719 1.00 0.00 C ATOM 228 CG PRO A 16 8.585 -3.913 -3.830 1.00 0.00 C ATOM 229 CD PRO A 16 7.555 -3.376 -2.874 1.00 0.00 C ATOM 0 HA PRO A 16 7.906 -0.877 -4.945 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.309 -3.130 -5.691 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.779 -2.191 -4.288 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.181 -4.742 -4.411 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.453 -4.294 -3.292 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.832 -4.141 -2.591 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.012 -3.013 -1.953 1.00 0.00 H new ATOM 237 N ALA A 17 7.547 -2.450 -7.218 1.00 0.00 N ATOM 238 CA ALA A 17 6.811 -2.805 -8.467 1.00 0.00 C ATOM 239 C ALA A 17 6.742 -4.323 -8.651 1.00 0.00 C ATOM 240 O ALA A 17 7.739 -5.014 -8.596 1.00 0.00 O ATOM 241 CB ALA A 17 7.618 -2.165 -9.597 1.00 0.00 C ATOM 0 H ALA A 17 8.554 -2.325 -7.325 1.00 0.00 H new ATOM 0 HA ALA A 17 5.780 -2.451 -8.443 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.140 -2.381 -10.553 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.660 -1.086 -9.448 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.629 -2.571 -9.597 1.00 0.00 H new ATOM 247 N GLY A 18 5.565 -4.841 -8.881 1.00 0.00 N ATOM 248 CA GLY A 18 5.419 -6.310 -9.084 1.00 0.00 C ATOM 249 C GLY A 18 5.132 -7.000 -7.750 1.00 0.00 C ATOM 250 O GLY A 18 4.630 -8.103 -7.713 1.00 0.00 O ATOM 0 H GLY A 18 4.697 -4.308 -8.937 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.610 -6.509 -9.787 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.330 -6.716 -9.524 1.00 0.00 H new ATOM 254 N TRP A 19 5.441 -6.367 -6.652 1.00 0.00 N ATOM 255 CA TRP A 19 5.177 -7.015 -5.332 1.00 0.00 C ATOM 256 C TRP A 19 3.764 -6.678 -4.853 1.00 0.00 C ATOM 257 O TRP A 19 3.317 -5.552 -4.947 1.00 0.00 O ATOM 258 CB TRP A 19 6.229 -6.436 -4.388 1.00 0.00 C ATOM 259 CG TRP A 19 7.469 -7.268 -4.473 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.606 -6.907 -5.112 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.715 -8.594 -3.921 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.535 -7.924 -4.985 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.033 -8.986 -4.259 1.00 0.00 C ATOM 264 CE3 TRP A 19 6.931 -9.485 -3.166 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.553 -10.218 -3.863 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.452 -10.726 -2.766 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.760 -11.093 -3.113 1.00 0.00 C ATOM 0 H TRP A 19 5.861 -5.438 -6.609 1.00 0.00 H new ATOM 0 HA TRP A 19 5.238 -8.102 -5.382 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.449 -5.403 -4.658 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.852 -6.425 -3.365 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.763 -5.976 -5.636 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.475 -7.893 -5.379 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.922 -9.213 -2.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.561 -10.495 -4.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.841 -11.403 -2.187 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.154 -12.049 -2.802 1.00 0.00 H new ATOM 278 N MET A 20 3.053 -7.650 -4.347 1.00 0.00 N ATOM 279 CA MET A 20 1.664 -7.387 -3.873 1.00 0.00 C ATOM 280 C MET A 20 1.532 -7.688 -2.380 1.00 0.00 C ATOM 281 O MET A 20 2.367 -8.341 -1.787 1.00 0.00 O ATOM 282 CB MET A 20 0.780 -8.342 -4.677 1.00 0.00 C ATOM 283 CG MET A 20 1.087 -8.206 -6.169 1.00 0.00 C ATOM 284 SD MET A 20 0.015 -6.936 -6.888 1.00 0.00 S ATOM 285 CE MET A 20 1.058 -5.509 -6.500 1.00 0.00 C ATOM 0 H MET A 20 3.373 -8.613 -4.242 1.00 0.00 H new ATOM 0 HA MET A 20 1.384 -6.343 -4.012 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.952 -9.369 -4.354 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.271 -8.121 -4.492 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.134 -7.939 -6.314 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.929 -9.160 -6.673 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.749 -4.657 -7.106 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.955 -5.259 -5.444 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.099 -5.750 -6.716 1.00 0.00 H new ATOM 295 N ARG A 21 0.473 -7.225 -1.779 1.00 0.00 N ATOM 296 CA ARG A 21 0.252 -7.485 -0.329 1.00 0.00 C ATOM 297 C ARG A 21 -1.069 -8.234 -0.145 1.00 0.00 C ATOM 298 O ARG A 21 -2.135 -7.671 -0.293 1.00 0.00 O ATOM 299 CB ARG A 21 0.182 -6.101 0.318 1.00 0.00 C ATOM 300 CG ARG A 21 0.365 -6.234 1.832 1.00 0.00 C ATOM 301 CD ARG A 21 0.536 -4.843 2.447 1.00 0.00 C ATOM 302 NE ARG A 21 0.463 -5.061 3.919 1.00 0.00 N ATOM 303 CZ ARG A 21 0.445 -4.039 4.729 1.00 0.00 C ATOM 304 NH1 ARG A 21 -0.451 -3.102 4.578 1.00 0.00 N ATOM 305 NH2 ARG A 21 1.323 -3.952 5.690 1.00 0.00 N ATOM 0 H ARG A 21 -0.255 -6.673 -2.233 1.00 0.00 H new ATOM 0 HA ARG A 21 1.039 -8.095 0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.955 -5.455 -0.097 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.777 -5.633 0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.498 -6.734 2.271 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.237 -6.850 2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.489 -4.399 2.160 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.246 -4.163 2.109 1.00 0.00 H new ATOM 0 HE ARG A 21 0.427 -6.009 4.293 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.137 -3.169 3.826 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.465 -2.303 5.212 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.024 -4.683 5.808 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.308 -3.152 6.323 1.00 0.00 H new ATOM 319 N VAL A 22 -1.014 -9.499 0.163 1.00 0.00 N ATOM 320 CA VAL A 22 -2.277 -10.270 0.338 1.00 0.00 C ATOM 321 C VAL A 22 -2.536 -10.546 1.818 1.00 0.00 C ATOM 322 O VAL A 22 -1.642 -10.501 2.638 1.00 0.00 O ATOM 323 CB VAL A 22 -2.055 -11.579 -0.414 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.399 -12.274 -0.634 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.399 -11.291 -1.769 1.00 0.00 C ATOM 0 H VAL A 22 -0.155 -10.031 0.301 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.141 -9.723 -0.038 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.402 -12.226 0.172 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.241 -13.209 -1.171 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.863 -12.483 0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.052 -11.626 -1.218 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.242 -12.228 -2.304 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.048 -10.642 -2.357 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.440 -10.798 -1.611 1.00 0.00 H new ATOM 335 N GLN A 23 -3.760 -10.834 2.160 1.00 0.00 N ATOM 336 CA GLN A 23 -4.098 -11.120 3.582 1.00 0.00 C ATOM 337 C GLN A 23 -4.699 -12.521 3.711 1.00 0.00 C ATOM 338 O GLN A 23 -5.902 -12.688 3.752 1.00 0.00 O ATOM 339 CB GLN A 23 -5.124 -10.053 3.976 1.00 0.00 C ATOM 340 CG GLN A 23 -6.067 -9.764 2.804 1.00 0.00 C ATOM 341 CD GLN A 23 -7.096 -8.714 3.223 1.00 0.00 C ATOM 342 OE1 GLN A 23 -8.091 -9.034 3.843 1.00 0.00 O ATOM 343 NE2 GLN A 23 -6.899 -7.462 2.910 1.00 0.00 N ATOM 0 H GLN A 23 -4.546 -10.884 1.512 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.220 -11.091 4.227 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.698 -10.392 4.839 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -4.611 -9.138 4.273 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.498 -9.408 1.945 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.571 -10.680 2.495 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.064 -7.192 2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.580 -6.754 3.186 1.00 0.00 H new ATOM 352 N ASP A 24 -3.874 -13.530 3.774 1.00 0.00 N ATOM 353 CA ASP A 24 -4.406 -14.918 3.900 1.00 0.00 C ATOM 354 C ASP A 24 -4.860 -15.184 5.337 1.00 0.00 C ATOM 355 O ASP A 24 -4.488 -14.482 6.256 1.00 0.00 O ATOM 356 CB ASP A 24 -3.236 -15.825 3.532 1.00 0.00 C ATOM 357 CG ASP A 24 -3.608 -16.670 2.312 1.00 0.00 C ATOM 358 OD1 ASP A 24 -4.499 -16.264 1.584 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.995 -17.709 2.127 1.00 0.00 O ATOM 0 H ASP A 24 -2.857 -13.455 3.744 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.271 -15.087 3.259 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.352 -15.226 3.316 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.985 -16.472 4.373 1.00 0.00 H new ATOM 364 N THR A 25 -5.664 -16.193 5.537 1.00 0.00 N ATOM 365 CA THR A 25 -6.141 -16.502 6.917 1.00 0.00 C ATOM 366 C THR A 25 -4.948 -16.683 7.860 1.00 0.00 C ATOM 367 O THR A 25 -5.074 -16.574 9.063 1.00 0.00 O ATOM 368 CB THR A 25 -6.922 -17.810 6.782 1.00 0.00 C ATOM 369 OG1 THR A 25 -6.145 -18.751 6.054 1.00 0.00 O ATOM 370 CG2 THR A 25 -8.237 -17.551 6.043 1.00 0.00 C ATOM 0 H THR A 25 -6.011 -16.816 4.807 1.00 0.00 H new ATOM 0 HA THR A 25 -6.755 -15.702 7.331 1.00 0.00 H new ATOM 0 HB THR A 25 -7.139 -18.206 7.774 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.644 -19.590 5.968 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.791 -18.485 5.948 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.833 -16.830 6.603 1.00 0.00 H new ATOM 0 HG23 THR A 25 -8.024 -17.153 5.051 1.00 0.00 H new ATOM 378 N SER A 26 -3.791 -16.959 7.322 1.00 0.00 N ATOM 379 CA SER A 26 -2.592 -17.146 8.189 1.00 0.00 C ATOM 380 C SER A 26 -1.969 -15.791 8.533 1.00 0.00 C ATOM 381 O SER A 26 -1.409 -15.605 9.595 1.00 0.00 O ATOM 382 CB SER A 26 -1.626 -17.981 7.349 1.00 0.00 C ATOM 383 OG SER A 26 -0.667 -17.123 6.745 1.00 0.00 O ATOM 0 H SER A 26 -3.624 -17.063 6.321 1.00 0.00 H new ATOM 0 HA SER A 26 -2.837 -17.630 9.134 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.126 -18.720 7.975 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.173 -18.530 6.583 1.00 0.00 H new ATOM 0 HG SER A 26 0.231 -17.496 6.871 1.00 0.00 H new ATOM 389 N GLY A 27 -2.065 -14.845 7.642 1.00 0.00 N ATOM 390 CA GLY A 27 -1.479 -13.501 7.915 1.00 0.00 C ATOM 391 C GLY A 27 -1.295 -12.745 6.597 1.00 0.00 C ATOM 392 O GLY A 27 -1.479 -13.290 5.527 1.00 0.00 O ATOM 0 H GLY A 27 -2.524 -14.943 6.736 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.131 -12.937 8.582 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.520 -13.607 8.422 1.00 0.00 H new ATOM 396 N THR A 28 -0.931 -11.492 6.665 1.00 0.00 N ATOM 397 CA THR A 28 -0.735 -10.703 5.413 1.00 0.00 C ATOM 398 C THR A 28 0.700 -10.864 4.909 1.00 0.00 C ATOM 399 O THR A 28 1.643 -10.439 5.547 1.00 0.00 O ATOM 400 CB THR A 28 -1.005 -9.252 5.812 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.152 -9.198 6.649 1.00 0.00 O ATOM 402 CG2 THR A 28 -1.247 -8.412 4.557 1.00 0.00 C ATOM 0 H THR A 28 -0.761 -10.981 7.531 1.00 0.00 H new ATOM 0 HA THR A 28 -1.393 -11.032 4.609 1.00 0.00 H new ATOM 0 HB THR A 28 -0.143 -8.857 6.350 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.325 -8.269 6.907 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.439 -7.378 4.843 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.366 -8.453 3.916 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.108 -8.805 4.016 1.00 0.00 H new ATOM 410 N TYR A 29 0.876 -11.475 3.769 1.00 0.00 N ATOM 411 CA TYR A 29 2.257 -11.657 3.235 1.00 0.00 C ATOM 412 C TYR A 29 2.440 -10.871 1.934 1.00 0.00 C ATOM 413 O TYR A 29 1.747 -9.905 1.677 1.00 0.00 O ATOM 414 CB TYR A 29 2.398 -13.161 2.991 1.00 0.00 C ATOM 415 CG TYR A 29 1.497 -13.586 1.858 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.146 -13.860 2.100 1.00 0.00 C ATOM 417 CD2 TYR A 29 2.016 -13.712 0.564 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.686 -14.261 1.048 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.184 -14.111 -0.488 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.168 -14.386 -0.246 1.00 0.00 C ATOM 421 OH TYR A 29 -0.988 -14.780 -1.284 1.00 0.00 O ATOM 0 H TYR A 29 0.129 -11.854 3.187 1.00 0.00 H new ATOM 0 HA TYR A 29 3.015 -11.288 3.926 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.434 -13.404 2.754 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.141 -13.710 3.897 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.255 -13.762 3.098 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.059 -13.501 0.378 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.728 -14.474 1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.584 -14.207 -1.486 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.470 -14.815 -2.115 1.00 0.00 H new ATOM 431 N TYR A 30 3.371 -11.275 1.113 1.00 0.00 N ATOM 432 CA TYR A 30 3.604 -10.549 -0.169 1.00 0.00 C ATOM 433 C TYR A 30 3.671 -11.538 -1.337 1.00 0.00 C ATOM 434 O TYR A 30 4.146 -12.647 -1.198 1.00 0.00 O ATOM 435 CB TYR A 30 4.949 -9.848 0.015 1.00 0.00 C ATOM 436 CG TYR A 30 4.796 -8.716 1.003 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.091 -7.562 0.641 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.359 -8.822 2.281 1.00 0.00 C ATOM 439 CE1 TYR A 30 3.949 -6.513 1.557 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.217 -7.772 3.196 1.00 0.00 C ATOM 441 CZ TYR A 30 4.513 -6.618 2.835 1.00 0.00 C ATOM 442 OH TYR A 30 4.372 -5.583 3.737 1.00 0.00 O ATOM 0 H TYR A 30 3.981 -12.077 1.274 1.00 0.00 H new ATOM 0 HA TYR A 30 2.803 -9.846 -0.396 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.695 -10.558 0.372 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.305 -9.465 -0.941 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.657 -7.481 -0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.902 -9.713 2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.405 -5.623 1.278 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.651 -7.853 4.182 1.00 0.00 H new ATOM 0 HH TYR A 30 4.821 -5.817 4.576 1.00 0.00 H new ATOM 452 N TRP A 31 3.199 -11.143 -2.489 1.00 0.00 N ATOM 453 CA TRP A 31 3.235 -12.061 -3.664 1.00 0.00 C ATOM 454 C TRP A 31 4.107 -11.467 -4.776 1.00 0.00 C ATOM 455 O TRP A 31 3.865 -10.377 -5.253 1.00 0.00 O ATOM 456 CB TRP A 31 1.780 -12.174 -4.119 1.00 0.00 C ATOM 457 CG TRP A 31 1.720 -12.839 -5.458 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.658 -13.678 -5.953 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.684 -12.736 -6.476 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.263 -14.098 -7.211 1.00 0.00 N ATOM 461 CE2 TRP A 31 1.053 -13.544 -7.579 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.529 -12.028 -6.550 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.248 -13.645 -8.714 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.342 -12.126 -7.692 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.954 -12.934 -8.771 1.00 0.00 C ATOM 0 H TRP A 31 2.791 -10.225 -2.667 1.00 0.00 H new ATOM 0 HA TRP A 31 3.661 -13.034 -3.418 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.205 -12.747 -3.392 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.328 -11.184 -4.174 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.567 -13.972 -5.449 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.800 -14.739 -7.795 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.838 -11.405 -5.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.551 -14.268 -9.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.270 -11.576 -7.739 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.584 -13.007 -9.645 1.00 0.00 H new ATOM 476 N HIS A 32 5.118 -12.181 -5.188 1.00 0.00 N ATOM 477 CA HIS A 32 6.011 -11.669 -6.268 1.00 0.00 C ATOM 478 C HIS A 32 5.407 -11.990 -7.641 1.00 0.00 C ATOM 479 O HIS A 32 5.531 -13.087 -8.147 1.00 0.00 O ATOM 480 CB HIS A 32 7.334 -12.409 -6.060 1.00 0.00 C ATOM 481 CG HIS A 32 8.473 -11.565 -6.563 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.767 -11.712 -6.088 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.529 -10.561 -7.497 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.539 -10.817 -6.732 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.834 -10.090 -7.602 1.00 0.00 N ATOM 0 H HIS A 32 5.366 -13.100 -4.822 1.00 0.00 H new ATOM 0 HA HIS A 32 6.144 -10.588 -6.231 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.474 -12.633 -5.002 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.315 -13.363 -6.588 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.687 -10.192 -8.065 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.600 -10.701 -6.565 1.00 0.00 H new ATOM 0 HE2 HIS A 32 10.178 -9.349 -8.212 1.00 0.00 H new ATOM 493 N ILE A 33 4.741 -11.038 -8.236 1.00 0.00 N ATOM 494 CA ILE A 33 4.107 -11.273 -9.567 1.00 0.00 C ATOM 495 C ILE A 33 5.159 -11.444 -10.677 1.00 0.00 C ATOM 496 O ILE A 33 5.107 -12.403 -11.421 1.00 0.00 O ATOM 497 CB ILE A 33 3.240 -10.037 -9.833 1.00 0.00 C ATOM 498 CG1 ILE A 33 2.349 -9.752 -8.617 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.357 -10.293 -11.056 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.409 -8.590 -8.940 1.00 0.00 C ATOM 0 H ILE A 33 4.607 -10.101 -7.855 1.00 0.00 H new ATOM 0 HA ILE A 33 3.522 -12.192 -9.563 1.00 0.00 H new ATOM 0 HB ILE A 33 3.886 -9.178 -10.015 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.772 -10.640 -8.358 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.964 -9.507 -7.751 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.739 -9.416 -11.248 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.986 -10.491 -11.924 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.716 -11.155 -10.868 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.774 -8.385 -8.078 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.996 -7.703 -9.178 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.786 -8.853 -9.795 1.00 0.00 H new ATOM 512 N PRO A 34 6.078 -10.510 -10.772 1.00 0.00 N ATOM 513 CA PRO A 34 7.127 -10.585 -11.827 1.00 0.00 C ATOM 514 C PRO A 34 8.053 -11.785 -11.604 1.00 0.00 C ATOM 515 O PRO A 34 8.873 -12.108 -12.441 1.00 0.00 O ATOM 516 CB PRO A 34 7.890 -9.270 -11.667 1.00 0.00 C ATOM 517 CG PRO A 34 7.643 -8.864 -10.253 1.00 0.00 C ATOM 518 CD PRO A 34 6.246 -9.315 -9.930 1.00 0.00 C ATOM 0 HA PRO A 34 6.711 -10.718 -12.826 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.954 -9.403 -11.862 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.530 -8.515 -12.365 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.367 -9.326 -9.582 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.742 -7.785 -10.134 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.132 -9.549 -8.871 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.509 -8.547 -10.168 1.00 0.00 H new ATOM 526 N THR A 35 7.933 -12.448 -10.489 1.00 0.00 N ATOM 527 CA THR A 35 8.812 -13.624 -10.231 1.00 0.00 C ATOM 528 C THR A 35 7.971 -14.886 -10.033 1.00 0.00 C ATOM 529 O THR A 35 7.969 -15.779 -10.856 1.00 0.00 O ATOM 530 CB THR A 35 9.569 -13.282 -8.956 1.00 0.00 C ATOM 531 OG1 THR A 35 10.152 -11.992 -9.081 1.00 0.00 O ATOM 532 CG2 THR A 35 10.665 -14.322 -8.716 1.00 0.00 C ATOM 0 H THR A 35 7.268 -12.229 -9.747 1.00 0.00 H new ATOM 0 HA THR A 35 9.486 -13.822 -11.065 1.00 0.00 H new ATOM 0 HB THR A 35 8.879 -13.285 -8.112 1.00 0.00 H new ATOM 0 HG1 THR A 35 11.126 -12.078 -9.148 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.206 -14.076 -7.803 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.214 -15.309 -8.616 1.00 0.00 H new ATOM 0 HG23 THR A 35 11.357 -14.323 -9.559 1.00 0.00 H new ATOM 540 N GLY A 36 7.261 -14.966 -8.943 1.00 0.00 N ATOM 541 CA GLY A 36 6.424 -16.171 -8.684 1.00 0.00 C ATOM 542 C GLY A 36 6.664 -16.653 -7.254 1.00 0.00 C ATOM 543 O GLY A 36 5.960 -17.505 -6.749 1.00 0.00 O ATOM 0 H GLY A 36 7.224 -14.248 -8.219 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.370 -15.934 -8.828 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.673 -16.961 -9.393 1.00 0.00 H new ATOM 547 N THR A 37 7.653 -16.111 -6.596 1.00 0.00 N ATOM 548 CA THR A 37 7.941 -16.534 -5.197 1.00 0.00 C ATOM 549 C THR A 37 7.095 -15.721 -4.216 1.00 0.00 C ATOM 550 O THR A 37 6.524 -14.710 -4.566 1.00 0.00 O ATOM 551 CB THR A 37 9.424 -16.233 -4.988 1.00 0.00 C ATOM 552 OG1 THR A 37 10.181 -16.822 -6.035 1.00 0.00 O ATOM 553 CG2 THR A 37 9.876 -16.800 -3.644 1.00 0.00 C ATOM 0 H THR A 37 8.274 -15.393 -6.968 1.00 0.00 H new ATOM 0 HA THR A 37 7.708 -17.586 -5.030 1.00 0.00 H new ATOM 0 HB THR A 37 9.579 -15.154 -4.994 1.00 0.00 H new ATOM 0 HG1 THR A 37 11.132 -16.627 -5.901 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.934 -16.585 -3.496 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.297 -16.342 -2.842 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.720 -17.879 -3.633 1.00 0.00 H new ATOM 561 N THR A 38 7.018 -16.152 -2.989 1.00 0.00 N ATOM 562 CA THR A 38 6.216 -15.398 -1.982 1.00 0.00 C ATOM 563 C THR A 38 7.107 -14.968 -0.814 1.00 0.00 C ATOM 564 O THR A 38 8.161 -15.528 -0.587 1.00 0.00 O ATOM 565 CB THR A 38 5.139 -16.378 -1.510 1.00 0.00 C ATOM 566 OG1 THR A 38 5.494 -17.698 -1.901 1.00 0.00 O ATOM 567 CG2 THR A 38 3.796 -16.000 -2.136 1.00 0.00 C ATOM 0 H THR A 38 7.475 -16.994 -2.638 1.00 0.00 H new ATOM 0 HA THR A 38 5.779 -14.490 -2.398 1.00 0.00 H new ATOM 0 HB THR A 38 5.057 -16.333 -0.424 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.805 -18.326 -1.597 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.029 -16.698 -1.800 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.525 -14.989 -1.833 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.876 -16.044 -3.222 1.00 0.00 H new ATOM 575 N GLN A 39 6.692 -13.980 -0.069 1.00 0.00 N ATOM 576 CA GLN A 39 7.517 -13.518 1.083 1.00 0.00 C ATOM 577 C GLN A 39 6.614 -13.129 2.258 1.00 0.00 C ATOM 578 O GLN A 39 5.462 -13.508 2.317 1.00 0.00 O ATOM 579 CB GLN A 39 8.276 -12.297 0.561 1.00 0.00 C ATOM 580 CG GLN A 39 9.494 -12.761 -0.239 1.00 0.00 C ATOM 581 CD GLN A 39 10.501 -11.615 -0.347 1.00 0.00 C ATOM 582 OE1 GLN A 39 11.590 -11.649 0.372 1.00 0.00 O flip ATOM 583 NE2 GLN A 39 10.295 -10.677 -1.092 1.00 0.00 N flip ATOM 0 H GLN A 39 5.818 -13.473 -0.208 1.00 0.00 H new ATOM 0 HA GLN A 39 8.192 -14.293 1.446 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.624 -11.691 -0.067 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.592 -11.668 1.393 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.956 -13.620 0.247 1.00 0.00 H new ATOM 0 HG3 GLN A 39 9.187 -13.084 -1.234 1.00 0.00 H new ATOM 0 HE21 GLN A 39 9.444 -10.650 -1.654 1.00 0.00 H new ATOM 0 HE22 GLN A 39 10.973 -9.917 -1.155 1.00 0.00 H new ATOM 592 N TRP A 40 7.129 -12.379 3.192 1.00 0.00 N ATOM 593 CA TRP A 40 6.300 -11.967 4.363 1.00 0.00 C ATOM 594 C TRP A 40 6.595 -10.510 4.729 1.00 0.00 C ATOM 595 O TRP A 40 5.713 -9.762 5.102 1.00 0.00 O ATOM 596 CB TRP A 40 6.726 -12.900 5.496 1.00 0.00 C ATOM 597 CG TRP A 40 5.952 -14.176 5.411 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.468 -15.376 5.057 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.538 -14.401 5.678 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.460 -16.323 5.089 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.251 -15.770 5.466 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.486 -13.557 6.079 1.00 0.00 C ATOM 603 CZ2 TRP A 40 2.968 -16.285 5.648 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.193 -14.072 6.261 1.00 0.00 C ATOM 605 CH2 TRP A 40 1.934 -15.432 6.046 1.00 0.00 C ATOM 0 H TRP A 40 8.088 -12.033 3.197 1.00 0.00 H new ATOM 0 HA TRP A 40 5.231 -12.035 4.159 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.794 -13.106 5.429 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.553 -12.421 6.460 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.498 -15.564 4.793 1.00 0.00 H new ATOM 0 HE1 TRP A 40 5.593 -17.309 4.862 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.674 -12.507 6.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.774 -17.335 5.483 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.393 -13.416 6.569 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.937 -15.821 6.188 1.00 0.00 H new ATOM 616 N GLU A 41 7.832 -10.104 4.628 1.00 0.00 N ATOM 617 CA GLU A 41 8.189 -8.697 4.972 1.00 0.00 C ATOM 618 C GLU A 41 8.194 -7.829 3.711 1.00 0.00 C ATOM 619 O GLU A 41 8.216 -8.337 2.607 1.00 0.00 O ATOM 620 CB GLU A 41 9.593 -8.783 5.570 1.00 0.00 C ATOM 621 CG GLU A 41 9.557 -9.633 6.842 1.00 0.00 C ATOM 622 CD GLU A 41 10.776 -9.307 7.708 1.00 0.00 C ATOM 623 OE1 GLU A 41 11.878 -9.344 7.184 1.00 0.00 O ATOM 624 OE2 GLU A 41 10.587 -9.027 8.880 1.00 0.00 O ATOM 0 H GLU A 41 8.612 -10.686 4.322 1.00 0.00 H new ATOM 0 HA GLU A 41 7.477 -8.246 5.663 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.281 -9.221 4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.964 -7.784 5.798 1.00 0.00 H new ATOM 0 HG2 GLU A 41 8.640 -9.437 7.398 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.553 -10.692 6.584 1.00 0.00 H new ATOM 631 N PRO A 42 8.176 -6.541 3.921 1.00 0.00 N ATOM 632 CA PRO A 42 8.181 -5.584 2.788 1.00 0.00 C ATOM 633 C PRO A 42 9.563 -5.551 2.125 1.00 0.00 C ATOM 634 O PRO A 42 10.544 -5.208 2.753 1.00 0.00 O ATOM 635 CB PRO A 42 7.866 -4.245 3.450 1.00 0.00 C ATOM 636 CG PRO A 42 8.304 -4.404 4.872 1.00 0.00 C ATOM 637 CD PRO A 42 8.151 -5.861 5.221 1.00 0.00 C ATOM 0 HA PRO A 42 7.471 -5.844 2.003 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.398 -3.428 2.962 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.802 -4.014 3.388 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.339 -4.085 4.994 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.699 -3.784 5.533 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.959 -6.204 5.867 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.218 -6.049 5.752 1.00 0.00 H new ATOM 645 N PRO A 43 9.590 -5.912 0.870 1.00 0.00 N ATOM 646 CA PRO A 43 10.864 -5.926 0.109 1.00 0.00 C ATOM 647 C PRO A 43 11.324 -4.497 -0.196 1.00 0.00 C ATOM 648 O PRO A 43 12.500 -4.193 -0.160 1.00 0.00 O ATOM 649 CB PRO A 43 10.506 -6.667 -1.176 1.00 0.00 C ATOM 650 CG PRO A 43 9.031 -6.476 -1.336 1.00 0.00 C ATOM 651 CD PRO A 43 8.451 -6.336 0.049 1.00 0.00 C ATOM 0 HA PRO A 43 11.682 -6.397 0.654 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.051 -6.263 -2.029 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.762 -7.724 -1.106 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.820 -5.589 -1.934 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.587 -7.325 -1.856 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.647 -5.601 0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.032 -7.278 0.403 1.00 0.00 H new