USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 Single : A 90 ASN : amide:sc= 0.823 K(o=0.82,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.487 X(o=-0.49,f=-0.058) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.147 F(o=-0.73,f=0.15) USER MOD Single : A 112 THR OG1 : rot 134:sc= 0.474 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.267 -1.146 -8.940 1.00 2.20 N ATOM 225 CA ALA A 81 3.110 -0.631 -9.994 1.00 14.31 C ATOM 226 C ALA A 81 4.097 0.381 -9.443 1.00 22.24 C ATOM 227 O ALA A 81 5.276 0.375 -9.818 1.00 44.34 O ATOM 228 CB ALA A 81 2.276 -0.005 -11.086 1.00 73.54 C ATOM 0 HA ALA A 81 3.668 -1.465 -10.419 1.00 14.31 H new ATOM 0 HB1 ALA A 81 2.930 0.377 -11.870 1.00 73.54 H new ATOM 0 HB2 ALA A 81 1.605 -0.754 -11.506 1.00 73.54 H new ATOM 0 HB3 ALA A 81 1.690 0.815 -10.671 1.00 73.54 H new ATOM 234 N ALA A 82 3.619 1.207 -8.534 1.00 61.15 N ATOM 235 CA ALA A 82 4.423 2.231 -7.897 1.00 41.21 C ATOM 236 C ALA A 82 5.559 1.602 -7.088 1.00 41.44 C ATOM 237 O ALA A 82 6.702 2.087 -7.115 1.00 24.11 O ATOM 238 CB ALA A 82 3.543 3.103 -7.014 1.00 65.14 C ATOM 0 H ALA A 82 2.651 1.186 -8.213 1.00 61.15 H new ATOM 0 HA ALA A 82 4.872 2.857 -8.668 1.00 41.21 H new ATOM 0 HB1 ALA A 82 4.153 3.871 -6.538 1.00 65.14 H new ATOM 0 HB2 ALA A 82 2.773 3.577 -7.623 1.00 65.14 H new ATOM 0 HB3 ALA A 82 3.072 2.487 -6.248 1.00 65.14 H new ATOM 244 N ILE A 83 5.247 0.519 -6.385 1.00 5.11 N ATOM 245 CA ILE A 83 6.241 -0.206 -5.603 1.00 33.13 C ATOM 246 C ILE A 83 7.299 -0.819 -6.534 1.00 44.33 C ATOM 247 O ILE A 83 8.492 -0.695 -6.283 1.00 40.24 O ATOM 248 CB ILE A 83 5.604 -1.315 -4.715 1.00 61.14 C ATOM 249 CG1 ILE A 83 4.552 -0.711 -3.774 1.00 21.54 C ATOM 250 CG2 ILE A 83 6.685 -2.029 -3.900 1.00 33.33 C ATOM 251 CD1 ILE A 83 3.807 -1.736 -2.941 1.00 73.35 C ATOM 0 H ILE A 83 4.308 0.122 -6.341 1.00 5.11 H new ATOM 0 HA ILE A 83 6.713 0.513 -4.933 1.00 33.13 H new ATOM 0 HB ILE A 83 5.116 -2.040 -5.367 1.00 61.14 H new ATOM 0 HG12 ILE A 83 5.041 -0.002 -3.106 1.00 21.54 H new ATOM 0 HG13 ILE A 83 3.832 -0.146 -4.366 1.00 21.54 H new ATOM 0 HG21 ILE A 83 6.225 -2.802 -3.284 1.00 33.33 H new ATOM 0 HG22 ILE A 83 7.408 -2.486 -4.576 1.00 33.33 H new ATOM 0 HG23 ILE A 83 7.193 -1.308 -3.259 1.00 33.33 H new ATOM 0 HD11 ILE A 83 3.083 -1.229 -2.303 1.00 73.35 H new ATOM 0 HD12 ILE A 83 3.287 -2.432 -3.600 1.00 73.35 H new ATOM 0 HD13 ILE A 83 4.515 -2.285 -2.320 1.00 73.35 H new ATOM 263 N ARG A 84 6.846 -1.441 -7.627 1.00 71.15 N ATOM 264 CA ARG A 84 7.746 -2.040 -8.630 1.00 3.34 C ATOM 265 C ARG A 84 8.688 -0.976 -9.208 1.00 14.44 C ATOM 266 O ARG A 84 9.903 -1.189 -9.330 1.00 30.53 O ATOM 267 CB ARG A 84 6.917 -2.696 -9.738 1.00 1.40 C ATOM 268 CG ARG A 84 6.086 -3.853 -9.226 1.00 51.11 C ATOM 269 CD ARG A 84 4.916 -4.194 -10.135 1.00 33.41 C ATOM 270 NE ARG A 84 5.232 -5.042 -11.295 1.00 14.51 N ATOM 271 CZ ARG A 84 4.693 -4.869 -12.510 1.00 45.32 C ATOM 272 NH1 ARG A 84 4.354 -3.647 -12.914 1.00 62.40 N ATOM 273 NH2 ARG A 84 4.592 -5.896 -13.367 1.00 33.04 N ATOM 0 H ARG A 84 5.855 -1.546 -7.845 1.00 71.15 H new ATOM 0 HA ARG A 84 8.358 -2.805 -8.152 1.00 3.34 H new ATOM 0 HB2 ARG A 84 6.260 -1.951 -10.187 1.00 1.40 H new ATOM 0 HB3 ARG A 84 7.583 -3.050 -10.525 1.00 1.40 H new ATOM 0 HG2 ARG A 84 6.723 -4.731 -9.119 1.00 51.11 H new ATOM 0 HG3 ARG A 84 5.708 -3.610 -8.233 1.00 51.11 H new ATOM 0 HD2 ARG A 84 4.152 -4.695 -9.540 1.00 33.41 H new ATOM 0 HD3 ARG A 84 4.479 -3.264 -10.497 1.00 33.41 H new ATOM 0 HE ARG A 84 5.898 -5.804 -11.168 1.00 14.51 H new ATOM 0 HH11 ARG A 84 4.505 -2.847 -12.300 1.00 62.40 H new ATOM 0 HH12 ARG A 84 3.944 -3.511 -13.838 1.00 62.40 H new ATOM 0 HH21 ARG A 84 4.927 -6.821 -13.097 1.00 33.04 H new ATOM 0 HH22 ARG A 84 4.180 -5.752 -14.289 1.00 33.04 H new ATOM 287 N GLU A 85 8.128 0.183 -9.511 1.00 3.21 N ATOM 288 CA GLU A 85 8.891 1.304 -10.018 1.00 34.22 C ATOM 289 C GLU A 85 9.915 1.808 -9.012 1.00 5.11 C ATOM 290 O GLU A 85 11.058 2.112 -9.383 1.00 15.53 O ATOM 291 CB GLU A 85 7.972 2.431 -10.450 1.00 1.11 C ATOM 292 CG GLU A 85 7.280 2.172 -11.768 1.00 42.24 C ATOM 293 CD GLU A 85 8.276 2.024 -12.887 1.00 23.45 C ATOM 294 OE1 GLU A 85 8.936 3.031 -13.242 1.00 0.22 O ATOM 295 OE2 GLU A 85 8.425 0.923 -13.437 1.00 64.35 O ATOM 0 H GLU A 85 7.130 0.370 -9.411 1.00 3.21 H new ATOM 0 HA GLU A 85 9.441 0.945 -10.888 1.00 34.22 H new ATOM 0 HB2 GLU A 85 7.219 2.591 -9.678 1.00 1.11 H new ATOM 0 HB3 GLU A 85 8.550 3.352 -10.527 1.00 1.11 H new ATOM 0 HG2 GLU A 85 6.676 1.267 -11.693 1.00 42.24 H new ATOM 0 HG3 GLU A 85 6.598 2.993 -11.991 1.00 42.24 H new ATOM 302 N TRP A 86 9.523 1.870 -7.752 1.00 50.52 N ATOM 303 CA TRP A 86 10.395 2.316 -6.686 1.00 20.13 C ATOM 304 C TRP A 86 11.520 1.314 -6.511 1.00 42.40 C ATOM 305 O TRP A 86 12.691 1.688 -6.337 1.00 15.32 O ATOM 306 CB TRP A 86 9.575 2.454 -5.399 1.00 4.21 C ATOM 307 CG TRP A 86 10.357 2.792 -4.162 1.00 60.14 C ATOM 308 CD1 TRP A 86 10.568 4.029 -3.634 1.00 65.34 C ATOM 309 CD2 TRP A 86 11.002 1.866 -3.281 1.00 55.13 C ATOM 310 NE1 TRP A 86 11.327 3.929 -2.501 1.00 35.35 N ATOM 311 CE2 TRP A 86 11.604 2.611 -2.261 1.00 52.32 C ATOM 312 CE3 TRP A 86 11.131 0.474 -3.272 1.00 34.31 C ATOM 313 CZ2 TRP A 86 12.330 2.017 -1.240 1.00 54.44 C ATOM 314 CZ3 TRP A 86 11.852 -0.113 -2.256 1.00 10.03 C ATOM 315 CH2 TRP A 86 12.442 0.659 -1.254 1.00 53.34 C ATOM 0 H TRP A 86 8.587 1.611 -7.441 1.00 50.52 H new ATOM 0 HA TRP A 86 10.831 3.285 -6.927 1.00 20.13 H new ATOM 0 HB2 TRP A 86 8.820 3.226 -5.552 1.00 4.21 H new ATOM 0 HB3 TRP A 86 9.044 1.518 -5.226 1.00 4.21 H new ATOM 0 HD1 TRP A 86 10.192 4.953 -4.049 1.00 65.34 H new ATOM 0 HE1 TRP A 86 11.637 4.712 -1.926 1.00 35.35 H new ATOM 0 HE3 TRP A 86 10.675 -0.128 -4.045 1.00 34.31 H new ATOM 0 HZ2 TRP A 86 12.790 2.609 -0.462 1.00 54.44 H new ATOM 0 HZ3 TRP A 86 11.963 -1.187 -2.234 1.00 10.03 H new ATOM 0 HH2 TRP A 86 13.001 0.168 -0.471 1.00 53.34 H new ATOM 326 N ALA A 87 11.158 0.047 -6.587 1.00 73.14 N ATOM 327 CA ALA A 87 12.083 -1.054 -6.467 1.00 12.33 C ATOM 328 C ALA A 87 13.158 -0.960 -7.524 1.00 64.04 C ATOM 329 O ALA A 87 14.336 -1.107 -7.231 1.00 3.50 O ATOM 330 CB ALA A 87 11.343 -2.365 -6.591 1.00 54.22 C ATOM 0 H ALA A 87 10.193 -0.247 -6.737 1.00 73.14 H new ATOM 0 HA ALA A 87 12.558 -1.006 -5.487 1.00 12.33 H new ATOM 0 HB1 ALA A 87 12.048 -3.191 -6.499 1.00 54.22 H new ATOM 0 HB2 ALA A 87 10.595 -2.437 -5.801 1.00 54.22 H new ATOM 0 HB3 ALA A 87 10.851 -2.414 -7.562 1.00 54.22 H new ATOM 336 N ARG A 88 12.754 -0.672 -8.741 1.00 62.12 N ATOM 337 CA ARG A 88 13.698 -0.534 -9.839 1.00 53.32 C ATOM 338 C ARG A 88 14.551 0.729 -9.683 1.00 74.53 C ATOM 339 O ARG A 88 15.737 0.729 -10.033 1.00 3.41 O ATOM 340 CB ARG A 88 13.000 -0.551 -11.199 1.00 2.55 C ATOM 341 CG ARG A 88 12.308 -1.866 -11.552 1.00 74.34 C ATOM 342 CD ARG A 88 13.273 -3.053 -11.526 1.00 61.43 C ATOM 343 NE ARG A 88 14.487 -2.811 -12.331 1.00 43.21 N ATOM 344 CZ ARG A 88 14.899 -3.542 -13.370 1.00 21.13 C ATOM 345 NH1 ARG A 88 14.146 -4.533 -13.838 1.00 34.24 N ATOM 346 NH2 ARG A 88 16.070 -3.265 -13.943 1.00 65.33 N ATOM 0 H ARG A 88 11.778 -0.528 -9.000 1.00 62.12 H new ATOM 0 HA ARG A 88 14.359 -1.400 -9.799 1.00 53.32 H new ATOM 0 HB2 ARG A 88 12.260 0.249 -11.221 1.00 2.55 H new ATOM 0 HB3 ARG A 88 13.736 -0.326 -11.971 1.00 2.55 H new ATOM 0 HG2 ARG A 88 11.494 -2.046 -10.849 1.00 74.34 H new ATOM 0 HG3 ARG A 88 11.861 -1.785 -12.543 1.00 74.34 H new ATOM 0 HD2 ARG A 88 13.560 -3.262 -10.495 1.00 61.43 H new ATOM 0 HD3 ARG A 88 12.763 -3.940 -11.901 1.00 61.43 H new ATOM 0 HE ARG A 88 15.064 -2.012 -12.069 1.00 43.21 H new ATOM 0 HH11 ARG A 88 13.247 -4.739 -13.403 1.00 34.24 H new ATOM 0 HH12 ARG A 88 14.468 -5.087 -14.632 1.00 34.24 H new ATOM 0 HH21 ARG A 88 16.643 -2.500 -13.587 1.00 65.33 H new ATOM 0 HH22 ARG A 88 16.393 -3.818 -14.737 1.00 65.33 H new ATOM 360 N ARG A 89 13.949 1.792 -9.148 1.00 31.42 N ATOM 361 CA ARG A 89 14.667 3.034 -8.879 1.00 40.44 C ATOM 362 C ARG A 89 15.771 2.842 -7.861 1.00 54.31 C ATOM 363 O ARG A 89 16.848 3.400 -7.981 1.00 30.12 O ATOM 364 CB ARG A 89 13.719 4.125 -8.411 1.00 2.53 C ATOM 365 CG ARG A 89 13.004 4.797 -9.551 1.00 43.12 C ATOM 366 CD ARG A 89 12.195 5.963 -9.071 1.00 2.23 C ATOM 367 NE ARG A 89 10.854 5.590 -8.567 1.00 30.23 N ATOM 368 CZ ARG A 89 10.279 6.056 -7.431 1.00 34.42 C ATOM 369 NH1 ARG A 89 10.996 6.719 -6.524 1.00 64.40 N ATOM 370 NH2 ARG A 89 8.980 5.842 -7.215 1.00 4.42 N ATOM 0 H ARG A 89 12.962 1.815 -8.892 1.00 31.42 H new ATOM 0 HA ARG A 89 15.124 3.341 -9.820 1.00 40.44 H new ATOM 0 HB2 ARG A 89 12.985 3.696 -7.729 1.00 2.53 H new ATOM 0 HB3 ARG A 89 14.279 4.871 -7.848 1.00 2.53 H new ATOM 0 HG2 ARG A 89 13.730 5.135 -10.291 1.00 43.12 H new ATOM 0 HG3 ARG A 89 12.352 4.079 -10.049 1.00 43.12 H new ATOM 0 HD2 ARG A 89 12.743 6.472 -8.278 1.00 2.23 H new ATOM 0 HD3 ARG A 89 12.081 6.676 -9.888 1.00 2.23 H new ATOM 0 HE ARG A 89 10.316 4.925 -9.122 1.00 30.23 H new ATOM 0 HH11 ARG A 89 11.991 6.882 -6.680 1.00 64.40 H new ATOM 0 HH12 ARG A 89 10.550 7.064 -5.674 1.00 64.40 H new ATOM 0 HH21 ARG A 89 8.426 5.331 -7.902 1.00 4.42 H new ATOM 0 HH22 ARG A 89 8.541 6.190 -6.363 1.00 4.42 H new ATOM 384 N ASN A 90 15.498 2.027 -6.881 1.00 53.43 N ATOM 385 CA ASN A 90 16.440 1.785 -5.809 1.00 34.41 C ATOM 386 C ASN A 90 17.388 0.633 -6.110 1.00 74.40 C ATOM 387 O ASN A 90 18.538 0.632 -5.667 1.00 73.21 O ATOM 388 CB ASN A 90 15.692 1.562 -4.501 1.00 75.55 C ATOM 389 CG ASN A 90 15.166 2.854 -3.900 1.00 15.10 C ATOM 390 OD1 ASN A 90 15.831 3.488 -3.076 1.00 64.32 O ATOM 391 ND2 ASN A 90 13.992 3.254 -4.298 1.00 54.25 N ATOM 0 H ASN A 90 14.622 1.511 -6.797 1.00 53.43 H new ATOM 0 HA ASN A 90 17.066 2.672 -5.713 1.00 34.41 H new ATOM 0 HB2 ASN A 90 14.859 0.881 -4.675 1.00 75.55 H new ATOM 0 HB3 ASN A 90 16.356 1.077 -3.785 1.00 75.55 H new ATOM 0 HD21 ASN A 90 13.594 4.117 -3.927 1.00 54.25 H new ATOM 0 HD22 ASN A 90 13.470 2.704 -4.981 1.00 54.25 H new ATOM 398 N GLY A 91 16.936 -0.326 -6.872 1.00 60.31 N ATOM 399 CA GLY A 91 17.785 -1.443 -7.220 1.00 14.14 C ATOM 400 C GLY A 91 17.438 -2.691 -6.446 1.00 63.04 C ATOM 401 O GLY A 91 18.312 -3.360 -5.886 1.00 54.42 O ATOM 0 H GLY A 91 15.994 -0.361 -7.263 1.00 60.31 H new ATOM 0 HA2 GLY A 91 17.697 -1.644 -8.288 1.00 14.14 H new ATOM 0 HA3 GLY A 91 18.825 -1.178 -7.030 1.00 14.14 H new ATOM 405 N HIS A 92 16.171 -2.971 -6.359 1.00 33.22 N ATOM 406 CA HIS A 92 15.693 -4.164 -5.724 1.00 14.41 C ATOM 407 C HIS A 92 15.367 -5.181 -6.786 1.00 25.10 C ATOM 408 O HIS A 92 14.956 -4.811 -7.897 1.00 4.33 O ATOM 409 CB HIS A 92 14.476 -3.873 -4.852 1.00 22.24 C ATOM 410 CG HIS A 92 14.779 -3.047 -3.634 1.00 71.55 C ATOM 411 ND1 HIS A 92 14.994 -3.566 -2.373 1.00 53.01 N ATOM 412 CD2 HIS A 92 14.898 -1.712 -3.508 1.00 1.13 C ATOM 413 CE1 HIS A 92 15.231 -2.551 -1.544 1.00 62.31 C ATOM 414 NE2 HIS A 92 15.186 -1.394 -2.187 1.00 40.00 N ATOM 0 H HIS A 92 15.433 -2.372 -6.730 1.00 33.22 H new ATOM 0 HA HIS A 92 16.468 -4.560 -5.068 1.00 14.41 H new ATOM 0 HB2 HIS A 92 13.728 -3.355 -5.452 1.00 22.24 H new ATOM 0 HB3 HIS A 92 14.034 -4.818 -4.536 1.00 22.24 H new ATOM 0 HD2 HIS A 92 14.787 -0.998 -4.311 1.00 1.13 H new ATOM 0 HE1 HIS A 92 15.433 -2.657 -0.488 1.00 62.31 H new ATOM 0 HE2 HIS A 92 15.332 -0.464 -1.794 1.00 40.00 H new ATOM 532 N ILE A 100 5.676 -8.955 -5.962 1.00 43.22 N ATOM 533 CA ILE A 100 6.503 -8.025 -5.231 1.00 13.34 C ATOM 534 C ILE A 100 6.815 -8.599 -3.858 1.00 14.15 C ATOM 535 O ILE A 100 5.902 -9.020 -3.147 1.00 15.43 O ATOM 536 CB ILE A 100 5.779 -6.679 -5.029 1.00 5.20 C ATOM 537 CG1 ILE A 100 5.209 -6.174 -6.348 1.00 32.04 C ATOM 538 CG2 ILE A 100 6.747 -5.642 -4.454 1.00 22.24 C ATOM 539 CD1 ILE A 100 4.409 -4.912 -6.195 1.00 21.53 C ATOM 0 HA ILE A 100 7.415 -7.863 -5.806 1.00 13.34 H new ATOM 0 HB ILE A 100 4.958 -6.832 -4.328 1.00 5.20 H new ATOM 0 HG12 ILE A 100 6.026 -5.997 -7.047 1.00 32.04 H new ATOM 0 HG13 ILE A 100 4.578 -6.948 -6.785 1.00 32.04 H new ATOM 0 HG21 ILE A 100 6.225 -4.695 -4.315 1.00 22.24 H new ATOM 0 HG22 ILE A 100 7.126 -5.991 -3.494 1.00 22.24 H new ATOM 0 HG23 ILE A 100 7.580 -5.500 -5.143 1.00 22.24 H new ATOM 0 HD11 ILE A 100 4.029 -4.602 -7.168 1.00 21.53 H new ATOM 0 HD12 ILE A 100 3.573 -5.091 -5.519 1.00 21.53 H new ATOM 0 HD13 ILE A 100 5.044 -4.126 -5.786 1.00 21.53 H new ATOM 551 N PRO A 101 8.092 -8.660 -3.470 1.00 64.23 N ATOM 552 CA PRO A 101 8.477 -9.139 -2.154 1.00 73.12 C ATOM 553 C PRO A 101 8.048 -8.164 -1.060 1.00 65.11 C ATOM 554 O PRO A 101 8.246 -6.932 -1.186 1.00 21.45 O ATOM 555 CB PRO A 101 10.012 -9.226 -2.214 1.00 11.34 C ATOM 556 CG PRO A 101 10.364 -9.077 -3.653 1.00 73.04 C ATOM 557 CD PRO A 101 9.254 -8.287 -4.278 1.00 25.32 C ATOM 0 HA PRO A 101 8.005 -10.092 -1.915 1.00 73.12 H new ATOM 0 HB2 PRO A 101 10.473 -8.441 -1.614 1.00 11.34 H new ATOM 0 HB3 PRO A 101 10.367 -10.178 -1.820 1.00 11.34 H new ATOM 0 HG2 PRO A 101 11.319 -8.564 -3.769 1.00 73.04 H new ATOM 0 HG3 PRO A 101 10.465 -10.051 -4.131 1.00 73.04 H new ATOM 0 HD2 PRO A 101 9.448 -7.215 -4.236 1.00 25.32 H new ATOM 0 HD3 PRO A 101 9.116 -8.545 -5.328 1.00 25.32 H new ATOM 565 N ALA A 102 7.499 -8.704 0.021 1.00 73.30 N ATOM 566 CA ALA A 102 7.020 -7.904 1.145 1.00 54.54 C ATOM 567 C ALA A 102 8.145 -7.089 1.752 1.00 53.04 C ATOM 568 O ALA A 102 7.916 -6.021 2.286 1.00 1.55 O ATOM 569 CB ALA A 102 6.354 -8.778 2.186 1.00 54.51 C ATOM 0 H ALA A 102 7.373 -9.709 0.145 1.00 73.30 H new ATOM 0 HA ALA A 102 6.272 -7.207 0.767 1.00 54.54 H new ATOM 0 HB1 ALA A 102 6.006 -8.158 3.013 1.00 54.51 H new ATOM 0 HB2 ALA A 102 5.506 -9.295 1.738 1.00 54.51 H new ATOM 0 HB3 ALA A 102 7.070 -9.511 2.558 1.00 54.51 H new ATOM 575 N ASP A 103 9.367 -7.599 1.631 1.00 73.31 N ATOM 576 CA ASP A 103 10.568 -6.872 2.052 1.00 15.12 C ATOM 577 C ASP A 103 10.672 -5.542 1.315 1.00 75.01 C ATOM 578 O ASP A 103 10.934 -4.502 1.923 1.00 43.23 O ATOM 579 CB ASP A 103 11.830 -7.704 1.797 1.00 63.03 C ATOM 580 CG ASP A 103 13.114 -6.894 1.935 1.00 42.11 C ATOM 581 OD1 ASP A 103 13.681 -6.481 0.898 1.00 60.24 O ATOM 582 OD2 ASP A 103 13.570 -6.645 3.069 1.00 22.44 O ATOM 0 H ASP A 103 9.556 -8.522 1.241 1.00 73.31 H new ATOM 0 HA ASP A 103 10.486 -6.682 3.122 1.00 15.12 H new ATOM 0 HB2 ASP A 103 11.856 -8.539 2.498 1.00 63.03 H new ATOM 0 HB3 ASP A 103 11.781 -8.130 0.795 1.00 63.03 H new ATOM 587 N VAL A 104 10.380 -5.574 0.024 1.00 22.21 N ATOM 588 CA VAL A 104 10.456 -4.392 -0.813 1.00 21.23 C ATOM 589 C VAL A 104 9.286 -3.483 -0.502 1.00 34.24 C ATOM 590 O VAL A 104 9.428 -2.278 -0.458 1.00 60.10 O ATOM 591 CB VAL A 104 10.472 -4.763 -2.322 1.00 32.41 C ATOM 592 CG1 VAL A 104 10.445 -3.524 -3.202 1.00 2.23 C ATOM 593 CG2 VAL A 104 11.705 -5.581 -2.640 1.00 33.21 C ATOM 0 H VAL A 104 10.085 -6.417 -0.469 1.00 22.21 H new ATOM 0 HA VAL A 104 11.390 -3.873 -0.597 1.00 21.23 H new ATOM 0 HB VAL A 104 9.576 -5.348 -2.529 1.00 32.41 H new ATOM 0 HG11 VAL A 104 10.457 -3.822 -4.250 1.00 2.23 H new ATOM 0 HG12 VAL A 104 9.540 -2.952 -2.998 1.00 2.23 H new ATOM 0 HG13 VAL A 104 11.319 -2.908 -2.990 1.00 2.23 H new ATOM 0 HG21 VAL A 104 11.709 -5.837 -3.700 1.00 33.21 H new ATOM 0 HG22 VAL A 104 12.597 -5.001 -2.404 1.00 33.21 H new ATOM 0 HG23 VAL A 104 11.698 -6.495 -2.046 1.00 33.21 H new ATOM 603 N ILE A 105 8.142 -4.085 -0.249 1.00 54.14 N ATOM 604 CA ILE A 105 6.942 -3.337 0.120 1.00 22.32 C ATOM 605 C ILE A 105 7.163 -2.595 1.453 1.00 41.54 C ATOM 606 O ILE A 105 6.841 -1.416 1.586 1.00 43.42 O ATOM 607 CB ILE A 105 5.720 -4.274 0.251 1.00 60.14 C ATOM 608 CG1 ILE A 105 5.503 -5.038 -1.065 1.00 22.44 C ATOM 609 CG2 ILE A 105 4.472 -3.468 0.628 1.00 35.31 C ATOM 610 CD1 ILE A 105 4.417 -6.090 -1.018 1.00 72.41 C ATOM 0 H ILE A 105 8.011 -5.096 -0.291 1.00 54.14 H new ATOM 0 HA ILE A 105 6.745 -2.614 -0.671 1.00 22.32 H new ATOM 0 HB ILE A 105 5.908 -4.998 1.044 1.00 60.14 H new ATOM 0 HG12 ILE A 105 5.260 -4.321 -1.849 1.00 22.44 H new ATOM 0 HG13 ILE A 105 6.440 -5.516 -1.350 1.00 22.44 H new ATOM 0 HG21 ILE A 105 3.618 -4.140 0.717 1.00 35.31 H new ATOM 0 HG22 ILE A 105 4.638 -2.964 1.580 1.00 35.31 H new ATOM 0 HG23 ILE A 105 4.271 -2.726 -0.145 1.00 35.31 H new ATOM 0 HD11 ILE A 105 4.338 -6.575 -1.991 1.00 72.41 H new ATOM 0 HD12 ILE A 105 4.664 -6.834 -0.261 1.00 72.41 H new ATOM 0 HD13 ILE A 105 3.466 -5.620 -0.768 1.00 72.41 H new ATOM 622 N ASP A 106 7.757 -3.286 2.403 1.00 34.24 N ATOM 623 CA ASP A 106 8.017 -2.732 3.729 1.00 32.42 C ATOM 624 C ASP A 106 9.020 -1.592 3.602 1.00 64.22 C ATOM 625 O ASP A 106 8.828 -0.495 4.161 1.00 44.23 O ATOM 626 CB ASP A 106 8.557 -3.836 4.654 1.00 12.11 C ATOM 627 CG ASP A 106 8.641 -3.422 6.106 1.00 42.44 C ATOM 628 OD1 ASP A 106 7.638 -3.577 6.841 1.00 75.51 O ATOM 629 OD2 ASP A 106 9.705 -2.981 6.560 1.00 14.42 O ATOM 0 H ASP A 106 8.076 -4.248 2.285 1.00 34.24 H new ATOM 0 HA ASP A 106 7.095 -2.345 4.162 1.00 32.42 H new ATOM 0 HB2 ASP A 106 7.916 -4.713 4.572 1.00 12.11 H new ATOM 0 HB3 ASP A 106 9.548 -4.133 4.312 1.00 12.11 H new ATOM 634 N ALA A 107 10.049 -1.837 2.793 1.00 44.00 N ATOM 635 CA ALA A 107 11.083 -0.854 2.502 1.00 22.23 C ATOM 636 C ALA A 107 10.484 0.356 1.792 1.00 61.35 C ATOM 637 O ALA A 107 10.829 1.500 2.096 1.00 62.24 O ATOM 638 CB ALA A 107 12.164 -1.482 1.644 1.00 11.54 C ATOM 0 H ALA A 107 10.187 -2.730 2.319 1.00 44.00 H new ATOM 0 HA ALA A 107 11.523 -0.520 3.441 1.00 22.23 H new ATOM 0 HB1 ALA A 107 12.935 -0.741 1.430 1.00 11.54 H new ATOM 0 HB2 ALA A 107 12.608 -2.324 2.176 1.00 11.54 H new ATOM 0 HB3 ALA A 107 11.728 -1.833 0.709 1.00 11.54 H new ATOM 644 N TYR A 108 9.575 0.085 0.853 1.00 74.13 N ATOM 645 CA TYR A 108 8.845 1.108 0.121 1.00 13.04 C ATOM 646 C TYR A 108 8.177 2.037 1.098 1.00 14.14 C ATOM 647 O TYR A 108 8.410 3.227 1.082 1.00 34.44 O ATOM 648 CB TYR A 108 7.784 0.460 -0.795 1.00 2.30 C ATOM 649 CG TYR A 108 6.943 1.445 -1.584 1.00 64.24 C ATOM 650 CD1 TYR A 108 7.429 1.995 -2.736 1.00 13.24 C ATOM 651 CD2 TYR A 108 5.664 1.813 -1.171 1.00 14.03 C ATOM 652 CE1 TYR A 108 6.695 2.888 -3.470 1.00 30.23 C ATOM 653 CE2 TYR A 108 4.913 2.711 -1.906 1.00 31.42 C ATOM 654 CZ TYR A 108 5.446 3.247 -3.065 1.00 31.22 C ATOM 655 OH TYR A 108 4.726 4.153 -3.817 1.00 62.12 O ATOM 0 H TYR A 108 9.326 -0.866 0.580 1.00 74.13 H new ATOM 0 HA TYR A 108 9.543 1.669 -0.500 1.00 13.04 H new ATOM 0 HB2 TYR A 108 8.286 -0.209 -1.493 1.00 2.30 H new ATOM 0 HB3 TYR A 108 7.123 -0.154 -0.184 1.00 2.30 H new ATOM 0 HD1 TYR A 108 8.416 1.719 -3.076 1.00 13.24 H new ATOM 0 HD2 TYR A 108 5.254 1.391 -0.265 1.00 14.03 H new ATOM 0 HE1 TYR A 108 7.109 3.309 -4.374 1.00 30.23 H new ATOM 0 HE2 TYR A 108 3.922 2.991 -1.580 1.00 31.42 H new ATOM 0 HH TYR A 108 3.853 4.306 -3.398 1.00 62.12 H new ATOM 665 N HIS A 109 7.414 1.467 1.997 1.00 14.23 N ATOM 666 CA HIS A 109 6.686 2.248 2.971 1.00 43.24 C ATOM 667 C HIS A 109 7.591 2.864 4.038 1.00 12.31 C ATOM 668 O HIS A 109 7.195 3.802 4.736 1.00 22.15 O ATOM 669 CB HIS A 109 5.536 1.454 3.585 1.00 3.22 C ATOM 670 CG HIS A 109 4.429 1.217 2.609 1.00 43.22 C ATOM 671 ND1 HIS A 109 4.215 0.192 1.757 1.00 50.42 N flip ATOM 672 CD2 HIS A 109 3.415 2.111 2.382 1.00 41.44 C flip ATOM 673 CE1 HIS A 109 3.078 0.459 1.003 1.00 1.30 C flip ATOM 674 NE2 HIS A 109 2.642 1.632 1.424 1.00 53.10 N flip ATOM 0 H HIS A 109 7.279 0.459 2.076 1.00 14.23 H new ATOM 0 HA HIS A 109 6.250 3.086 2.428 1.00 43.24 H new ATOM 0 HB2 HIS A 109 5.910 0.496 3.947 1.00 3.22 H new ATOM 0 HB3 HIS A 109 5.147 1.991 4.450 1.00 3.22 H new ATOM 0 HD1 HIS A 109 4.794 -0.644 1.679 1.00 50.42 H new ATOM 0 HD2 HIS A 109 3.272 3.048 2.899 1.00 41.44 H new ATOM 0 HE1 HIS A 109 2.643 -0.162 0.234 1.00 1.30 H new ATOM 682 N ALA A 110 8.787 2.334 4.174 1.00 52.12 N ATOM 683 CA ALA A 110 9.767 2.886 5.098 1.00 35.43 C ATOM 684 C ALA A 110 10.532 4.048 4.468 1.00 54.44 C ATOM 685 O ALA A 110 11.033 4.922 5.175 1.00 50.44 O ATOM 686 CB ALA A 110 10.746 1.811 5.554 1.00 1.31 C ATOM 0 H ALA A 110 9.110 1.517 3.656 1.00 52.12 H new ATOM 0 HA ALA A 110 9.222 3.261 5.965 1.00 35.43 H new ATOM 0 HB1 ALA A 110 11.469 2.246 6.244 1.00 1.31 H new ATOM 0 HB2 ALA A 110 10.201 1.012 6.056 1.00 1.31 H new ATOM 0 HB3 ALA A 110 11.269 1.405 4.688 1.00 1.31 H new ATOM 692 N ALA A 111 10.612 4.068 3.152 1.00 13.33 N ATOM 693 CA ALA A 111 11.378 5.081 2.454 1.00 32.21 C ATOM 694 C ALA A 111 10.470 6.160 1.974 1.00 21.42 C ATOM 695 O ALA A 111 10.774 7.357 2.037 1.00 73.33 O ATOM 696 CB ALA A 111 12.045 4.461 1.251 1.00 1.34 C ATOM 0 H ALA A 111 10.154 3.391 2.542 1.00 13.33 H new ATOM 0 HA ALA A 111 12.122 5.493 3.136 1.00 32.21 H new ATOM 0 HB1 ALA A 111 12.622 5.220 0.723 1.00 1.34 H new ATOM 0 HB2 ALA A 111 12.710 3.660 1.576 1.00 1.34 H new ATOM 0 HB3 ALA A 111 11.286 4.054 0.584 1.00 1.34 H new ATOM 702 N THR A 112 9.382 5.728 1.499 1.00 65.12 N ATOM 703 CA THR A 112 8.426 6.507 0.877 1.00 61.13 C ATOM 704 C THR A 112 7.171 6.593 1.759 1.00 12.51 C ATOM 705 O THR A 112 6.938 7.673 2.358 1.00 35.20 O ATOM 706 CB THR A 112 8.185 5.886 -0.518 1.00 25.23 C ATOM 707 OG1 THR A 112 9.323 6.146 -1.368 1.00 73.11 O ATOM 708 CG2 THR A 112 6.935 6.361 -1.150 1.00 51.25 C ATOM 709 OXT THR A 112 6.469 5.583 1.929 1.00 37.53 O ATOM 0 H THR A 112 9.123 4.742 1.542 1.00 65.12 H new ATOM 0 HA THR A 112 8.745 7.540 0.738 1.00 61.13 H new ATOM 0 HB THR A 112 8.067 4.811 -0.383 1.00 25.23 H new ATOM 0 HG1 THR A 112 9.576 5.323 -1.836 1.00 73.11 H new ATOM 0 HG21 THR A 112 6.820 5.891 -2.127 1.00 51.25 H new ATOM 0 HG22 THR A 112 6.086 6.099 -0.519 1.00 51.25 H new ATOM 0 HG23 THR A 112 6.977 7.443 -1.271 1.00 51.25 H new