USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 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= 1.06 K(o=1.1,f=0) USER MOD Single : A 92 HIS :FLIP no HD1:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.123 F(o=-0.49,f=0.12) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.695 -0.674 -9.262 1.00 21.32 N ATOM 225 CA ALA A 81 3.591 -0.070 -10.227 1.00 40.24 C ATOM 226 C ALA A 81 4.551 0.877 -9.536 1.00 50.15 C ATOM 227 O ALA A 81 5.731 0.889 -9.828 1.00 25.42 O ATOM 228 CB ALA A 81 2.814 0.659 -11.297 1.00 73.43 C ATOM 0 HA ALA A 81 4.166 -0.865 -10.703 1.00 40.24 H new ATOM 0 HB1 ALA A 81 3.507 1.105 -12.010 1.00 73.43 H new ATOM 0 HB2 ALA A 81 2.162 -0.044 -11.815 1.00 73.43 H new ATOM 0 HB3 ALA A 81 2.211 1.443 -10.839 1.00 73.43 H new ATOM 234 N ALA A 82 4.035 1.635 -8.590 1.00 53.15 N ATOM 235 CA ALA A 82 4.829 2.588 -7.852 1.00 50.45 C ATOM 236 C ALA A 82 5.853 1.890 -6.974 1.00 42.22 C ATOM 237 O ALA A 82 6.975 2.360 -6.841 1.00 1.44 O ATOM 238 CB ALA A 82 3.945 3.487 -7.024 1.00 70.14 C ATOM 0 H ALA A 82 3.054 1.606 -8.313 1.00 53.15 H new ATOM 0 HA ALA A 82 5.370 3.201 -8.573 1.00 50.45 H new ATOM 0 HB1 ALA A 82 4.562 4.198 -6.475 1.00 70.14 H new ATOM 0 HB2 ALA A 82 3.262 4.028 -7.678 1.00 70.14 H new ATOM 0 HB3 ALA A 82 3.372 2.885 -6.319 1.00 70.14 H new ATOM 244 N ILE A 83 5.467 0.763 -6.378 1.00 23.00 N ATOM 245 CA ILE A 83 6.395 -0.022 -5.563 1.00 72.21 C ATOM 246 C ILE A 83 7.513 -0.578 -6.456 1.00 55.22 C ATOM 247 O ILE A 83 8.699 -0.508 -6.117 1.00 22.54 O ATOM 248 CB ILE A 83 5.683 -1.196 -4.828 1.00 13.30 C ATOM 249 CG1 ILE A 83 4.536 -0.666 -3.956 1.00 71.33 C ATOM 250 CG2 ILE A 83 6.686 -1.969 -3.965 1.00 40.24 C ATOM 251 CD1 ILE A 83 3.731 -1.744 -3.254 1.00 2.50 C ATOM 0 H ILE A 83 4.526 0.375 -6.443 1.00 23.00 H new ATOM 0 HA ILE A 83 6.809 0.639 -4.802 1.00 72.21 H new ATOM 0 HB ILE A 83 5.269 -1.871 -5.577 1.00 13.30 H new ATOM 0 HG12 ILE A 83 4.948 0.009 -3.206 1.00 71.33 H new ATOM 0 HG13 ILE A 83 3.864 -0.077 -4.580 1.00 71.33 H new ATOM 0 HG21 ILE A 83 6.175 -2.787 -3.457 1.00 40.24 H new ATOM 0 HG22 ILE A 83 7.476 -2.373 -4.598 1.00 40.24 H new ATOM 0 HG23 ILE A 83 7.122 -1.298 -3.225 1.00 40.24 H new ATOM 0 HD11 ILE A 83 2.943 -1.281 -2.661 1.00 2.50 H new ATOM 0 HD12 ILE A 83 3.285 -2.407 -3.996 1.00 2.50 H new ATOM 0 HD13 ILE A 83 4.386 -2.320 -2.600 1.00 2.50 H new ATOM 263 N ARG A 84 7.118 -1.068 -7.619 1.00 43.55 N ATOM 264 CA ARG A 84 8.039 -1.628 -8.598 1.00 75.23 C ATOM 265 C ARG A 84 9.023 -0.593 -9.082 1.00 5.34 C ATOM 266 O ARG A 84 10.233 -0.826 -9.108 1.00 2.04 O ATOM 267 CB ARG A 84 7.269 -2.163 -9.781 1.00 24.22 C ATOM 268 CG ARG A 84 6.712 -3.555 -9.608 1.00 63.34 C ATOM 269 CD ARG A 84 5.745 -3.870 -10.727 1.00 65.33 C ATOM 270 NE ARG A 84 6.297 -3.501 -12.041 1.00 23.53 N ATOM 271 CZ ARG A 84 5.570 -3.052 -13.082 1.00 22.33 C ATOM 272 NH1 ARG A 84 4.242 -3.059 -13.026 1.00 40.31 N ATOM 273 NH2 ARG A 84 6.174 -2.621 -14.178 1.00 45.40 N ATOM 0 H ARG A 84 6.142 -1.089 -7.914 1.00 43.55 H new ATOM 0 HA ARG A 84 8.590 -2.433 -8.112 1.00 75.23 H new ATOM 0 HB2 ARG A 84 6.445 -1.483 -9.995 1.00 24.22 H new ATOM 0 HB3 ARG A 84 7.923 -2.156 -10.653 1.00 24.22 H new ATOM 0 HG2 ARG A 84 7.524 -4.282 -9.603 1.00 63.34 H new ATOM 0 HG3 ARG A 84 6.206 -3.636 -8.646 1.00 63.34 H new ATOM 0 HD2 ARG A 84 5.510 -4.934 -10.716 1.00 65.33 H new ATOM 0 HD3 ARG A 84 4.810 -3.335 -10.562 1.00 65.33 H new ATOM 0 HE ARG A 84 7.304 -3.592 -12.173 1.00 23.53 H new ATOM 0 HH11 ARG A 84 3.769 -3.406 -12.192 1.00 40.31 H new ATOM 0 HH12 ARG A 84 3.696 -2.718 -13.817 1.00 40.31 H new ATOM 0 HH21 ARG A 84 7.192 -2.628 -14.236 1.00 45.40 H new ATOM 0 HH22 ARG A 84 5.621 -2.281 -14.965 1.00 45.40 H new ATOM 287 N GLU A 85 8.515 0.549 -9.438 1.00 72.34 N ATOM 288 CA GLU A 85 9.337 1.595 -9.952 1.00 21.32 C ATOM 289 C GLU A 85 10.186 2.245 -8.869 1.00 15.13 C ATOM 290 O GLU A 85 11.283 2.709 -9.148 1.00 53.31 O ATOM 291 CB GLU A 85 8.518 2.587 -10.744 1.00 1.23 C ATOM 292 CG GLU A 85 7.880 1.958 -11.984 1.00 12.44 C ATOM 293 CD GLU A 85 8.890 1.245 -12.876 1.00 11.12 C ATOM 294 OE1 GLU A 85 9.542 1.911 -13.709 1.00 72.23 O ATOM 295 OE2 GLU A 85 9.026 0.005 -12.797 1.00 64.10 O ATOM 0 H GLU A 85 7.523 0.778 -9.379 1.00 72.34 H new ATOM 0 HA GLU A 85 10.049 1.150 -10.647 1.00 21.32 H new ATOM 0 HB2 GLU A 85 7.736 3.000 -10.106 1.00 1.23 H new ATOM 0 HB3 GLU A 85 9.154 3.419 -11.048 1.00 1.23 H new ATOM 0 HG2 GLU A 85 7.114 1.248 -11.671 1.00 12.44 H new ATOM 0 HG3 GLU A 85 7.378 2.734 -12.561 1.00 12.44 H new ATOM 302 N TRP A 86 9.710 2.235 -7.626 1.00 2.42 N ATOM 303 CA TRP A 86 10.510 2.700 -6.514 1.00 41.20 C ATOM 304 C TRP A 86 11.704 1.759 -6.369 1.00 13.52 C ATOM 305 O TRP A 86 12.847 2.193 -6.143 1.00 63.43 O ATOM 306 CB TRP A 86 9.667 2.728 -5.227 1.00 25.31 C ATOM 307 CG TRP A 86 10.446 3.032 -3.985 1.00 53.44 C ATOM 308 CD1 TRP A 86 10.700 4.256 -3.443 1.00 1.42 C ATOM 309 CD2 TRP A 86 11.070 2.073 -3.128 1.00 24.41 C ATOM 310 NE1 TRP A 86 11.467 4.115 -2.313 1.00 63.14 N ATOM 311 CE2 TRP A 86 11.706 2.779 -2.101 1.00 22.53 C ATOM 312 CE3 TRP A 86 11.156 0.683 -3.153 1.00 52.30 C ATOM 313 CZ2 TRP A 86 12.423 2.140 -1.098 1.00 1.44 C ATOM 314 CZ3 TRP A 86 11.863 0.047 -2.159 1.00 51.01 C ATOM 315 CH2 TRP A 86 12.492 0.778 -1.146 1.00 44.24 C ATOM 0 H TRP A 86 8.777 1.910 -7.372 1.00 2.42 H new ATOM 0 HA TRP A 86 10.862 3.716 -6.694 1.00 41.20 H new ATOM 0 HB2 TRP A 86 8.879 3.473 -5.339 1.00 25.31 H new ATOM 0 HB3 TRP A 86 9.177 1.762 -5.107 1.00 25.31 H new ATOM 0 HD1 TRP A 86 10.350 5.196 -3.843 1.00 1.42 H new ATOM 0 HE1 TRP A 86 11.804 4.878 -1.726 1.00 63.14 H new ATOM 0 HE3 TRP A 86 10.677 0.116 -3.937 1.00 52.30 H new ATOM 0 HZ2 TRP A 86 12.907 2.699 -0.311 1.00 1.44 H new ATOM 0 HZ3 TRP A 86 11.933 -1.031 -2.161 1.00 51.01 H new ATOM 0 HH2 TRP A 86 13.046 0.252 -0.383 1.00 44.24 H new ATOM 326 N ALA A 87 11.426 0.472 -6.532 1.00 41.33 N ATOM 327 CA ALA A 87 12.433 -0.558 -6.503 1.00 10.24 C ATOM 328 C ALA A 87 13.462 -0.303 -7.597 1.00 1.05 C ATOM 329 O ALA A 87 14.654 -0.381 -7.361 1.00 55.32 O ATOM 330 CB ALA A 87 11.786 -1.929 -6.672 1.00 42.41 C ATOM 0 H ALA A 87 10.482 0.119 -6.689 1.00 41.33 H new ATOM 0 HA ALA A 87 12.941 -0.539 -5.539 1.00 10.24 H new ATOM 0 HB1 ALA A 87 12.556 -2.700 -6.649 1.00 42.41 H new ATOM 0 HB2 ALA A 87 11.077 -2.099 -5.862 1.00 42.41 H new ATOM 0 HB3 ALA A 87 11.262 -1.969 -7.627 1.00 42.41 H new ATOM 336 N ARG A 88 12.988 0.047 -8.777 1.00 4.40 N ATOM 337 CA ARG A 88 13.863 0.367 -9.911 1.00 22.44 C ATOM 338 C ARG A 88 14.738 1.592 -9.584 1.00 61.12 C ATOM 339 O ARG A 88 15.947 1.582 -9.808 1.00 43.34 O ATOM 340 CB ARG A 88 13.035 0.657 -11.162 1.00 60.42 C ATOM 341 CG ARG A 88 12.102 -0.457 -11.628 1.00 35.22 C ATOM 342 CD ARG A 88 12.809 -1.613 -12.337 1.00 61.14 C ATOM 343 NE ARG A 88 13.690 -2.441 -11.488 1.00 40.01 N ATOM 344 CZ ARG A 88 14.058 -3.694 -11.804 1.00 23.12 C ATOM 345 NH1 ARG A 88 13.584 -4.263 -12.903 1.00 61.04 N ATOM 346 NH2 ARG A 88 14.891 -4.373 -11.018 1.00 31.40 N ATOM 0 H ARG A 88 11.992 0.120 -8.986 1.00 4.40 H new ATOM 0 HA ARG A 88 14.504 -0.495 -10.098 1.00 22.44 H new ATOM 0 HB2 ARG A 88 12.437 1.549 -10.977 1.00 60.42 H new ATOM 0 HB3 ARG A 88 13.718 0.894 -11.977 1.00 60.42 H new ATOM 0 HG2 ARG A 88 11.564 -0.850 -10.765 1.00 35.22 H new ATOM 0 HG3 ARG A 88 11.357 -0.033 -12.302 1.00 35.22 H new ATOM 0 HD2 ARG A 88 12.053 -2.259 -12.783 1.00 61.14 H new ATOM 0 HD3 ARG A 88 13.402 -1.205 -13.155 1.00 61.14 H new ATOM 0 HE ARG A 88 14.037 -2.041 -10.616 1.00 40.01 H new ATOM 0 HH11 ARG A 88 12.942 -3.750 -13.507 1.00 61.04 H new ATOM 0 HH12 ARG A 88 13.862 -5.214 -13.145 1.00 61.04 H new ATOM 0 HH21 ARG A 88 15.255 -3.942 -10.168 1.00 31.40 H new ATOM 0 HH22 ARG A 88 15.165 -5.324 -11.266 1.00 31.40 H new ATOM 360 N ARG A 89 14.114 2.627 -9.016 1.00 74.14 N ATOM 361 CA ARG A 89 14.804 3.871 -8.616 1.00 15.23 C ATOM 362 C ARG A 89 15.893 3.573 -7.592 1.00 71.51 C ATOM 363 O ARG A 89 16.954 4.197 -7.577 1.00 63.15 O ATOM 364 CB ARG A 89 13.803 4.863 -7.982 1.00 20.11 C ATOM 365 CG ARG A 89 12.730 5.444 -8.910 1.00 41.15 C ATOM 366 CD ARG A 89 13.264 6.540 -9.829 1.00 73.22 C ATOM 367 NE ARG A 89 14.278 6.084 -10.781 1.00 53.40 N ATOM 368 CZ ARG A 89 15.362 6.799 -11.137 1.00 12.35 C ATOM 369 NH1 ARG A 89 15.676 7.919 -10.475 1.00 32.05 N ATOM 370 NH2 ARG A 89 16.151 6.376 -12.124 1.00 60.40 N ATOM 0 H ARG A 89 13.114 2.633 -8.817 1.00 74.14 H new ATOM 0 HA ARG A 89 15.246 4.308 -9.512 1.00 15.23 H new ATOM 0 HB2 ARG A 89 13.302 4.359 -7.155 1.00 20.11 H new ATOM 0 HB3 ARG A 89 14.369 5.691 -7.555 1.00 20.11 H new ATOM 0 HG2 ARG A 89 12.310 4.642 -9.517 1.00 41.15 H new ATOM 0 HG3 ARG A 89 11.916 5.848 -8.307 1.00 41.15 H new ATOM 0 HD2 ARG A 89 12.431 6.972 -10.383 1.00 73.22 H new ATOM 0 HD3 ARG A 89 13.688 7.337 -9.218 1.00 73.22 H new ATOM 0 HE ARG A 89 14.155 5.163 -11.203 1.00 53.40 H new ATOM 0 HH11 ARG A 89 15.094 8.233 -9.699 1.00 32.05 H new ATOM 0 HH12 ARG A 89 16.498 8.459 -10.747 1.00 32.05 H new ATOM 0 HH21 ARG A 89 15.935 5.507 -12.613 1.00 60.40 H new ATOM 0 HH22 ARG A 89 16.971 6.921 -12.390 1.00 60.40 H new ATOM 384 N ASN A 90 15.621 2.619 -6.742 1.00 22.13 N ATOM 385 CA ASN A 90 16.530 2.274 -5.666 1.00 43.12 C ATOM 386 C ASN A 90 17.468 1.121 -5.990 1.00 24.13 C ATOM 387 O ASN A 90 18.374 0.840 -5.225 1.00 1.20 O ATOM 388 CB ASN A 90 15.761 2.018 -4.386 1.00 55.22 C ATOM 389 CG ASN A 90 15.263 3.289 -3.745 1.00 35.55 C ATOM 390 OD1 ASN A 90 15.947 3.892 -2.931 1.00 32.15 O ATOM 391 ND2 ASN A 90 14.085 3.712 -4.104 1.00 14.44 N ATOM 0 H ASN A 90 14.770 2.058 -6.770 1.00 22.13 H new ATOM 0 HA ASN A 90 17.180 3.138 -5.528 1.00 43.12 H new ATOM 0 HB2 ASN A 90 14.913 1.367 -4.600 1.00 55.22 H new ATOM 0 HB3 ASN A 90 16.401 1.487 -3.682 1.00 55.22 H new ATOM 0 HD21 ASN A 90 13.707 4.571 -3.703 1.00 14.44 H new ATOM 0 HD22 ASN A 90 13.540 3.185 -4.786 1.00 14.44 H new ATOM 398 N GLY A 91 17.244 0.445 -7.092 1.00 40.41 N ATOM 399 CA GLY A 91 18.160 -0.603 -7.498 1.00 42.01 C ATOM 400 C GLY A 91 17.828 -1.940 -6.869 1.00 72.35 C ATOM 401 O GLY A 91 18.716 -2.719 -6.519 1.00 71.12 O ATOM 0 H GLY A 91 16.451 0.595 -7.716 1.00 40.41 H new ATOM 0 HA2 GLY A 91 18.137 -0.700 -8.583 1.00 42.01 H new ATOM 0 HA3 GLY A 91 19.176 -0.319 -7.224 1.00 42.01 H new ATOM 405 N HIS A 92 16.564 -2.193 -6.704 1.00 52.33 N ATOM 406 CA HIS A 92 16.079 -3.439 -6.167 1.00 51.24 C ATOM 407 C HIS A 92 15.637 -4.322 -7.304 1.00 44.40 C ATOM 408 O HIS A 92 15.358 -3.827 -8.402 1.00 52.12 O ATOM 409 CB HIS A 92 14.903 -3.202 -5.228 1.00 51.21 C ATOM 410 CG HIS A 92 15.254 -2.534 -3.936 1.00 63.23 C ATOM 411 ND1 HIS A 92 15.124 -1.249 -3.564 1.00 25.13 N flip ATOM 412 CD2 HIS A 92 15.803 -3.186 -2.860 1.00 11.41 C flip ATOM 413 CE1 HIS A 92 15.592 -1.092 -2.266 1.00 30.33 C flip ATOM 414 NE2 HIS A 92 15.988 -2.294 -1.885 1.00 72.54 N flip ATOM 0 H HIS A 92 15.825 -1.531 -6.941 1.00 52.33 H new ATOM 0 HA HIS A 92 16.881 -3.917 -5.604 1.00 51.24 H new ATOM 0 HB2 HIS A 92 14.161 -2.594 -5.745 1.00 51.21 H new ATOM 0 HB3 HIS A 92 14.433 -4.161 -5.009 1.00 51.21 H new ATOM 0 HD2 HIS A 92 16.043 -4.238 -2.811 1.00 11.41 H new ATOM 0 HE1 HIS A 92 15.625 -0.180 -1.689 1.00 30.33 H new ATOM 0 HE2 HIS A 92 16.382 -2.511 -0.969 1.00 72.54 H new ATOM 532 N ILE A 100 5.416 -8.857 -6.002 1.00 33.11 N ATOM 533 CA ILE A 100 6.391 -7.971 -5.468 1.00 72.15 C ATOM 534 C ILE A 100 6.780 -8.488 -4.086 1.00 62.55 C ATOM 535 O ILE A 100 5.894 -8.758 -3.255 1.00 73.41 O ATOM 536 CB ILE A 100 5.844 -6.526 -5.372 1.00 41.44 C ATOM 537 CG1 ILE A 100 5.344 -6.078 -6.749 1.00 74.51 C ATOM 538 CG2 ILE A 100 6.931 -5.577 -4.871 1.00 11.14 C ATOM 539 CD1 ILE A 100 4.730 -4.704 -6.767 1.00 43.45 C ATOM 0 HA ILE A 100 7.261 -7.939 -6.124 1.00 72.15 H new ATOM 0 HB ILE A 100 5.016 -6.504 -4.663 1.00 41.44 H new ATOM 0 HG12 ILE A 100 6.178 -6.100 -7.450 1.00 74.51 H new ATOM 0 HG13 ILE A 100 4.607 -6.797 -7.107 1.00 74.51 H new ATOM 0 HG21 ILE A 100 6.530 -4.565 -4.809 1.00 11.14 H new ATOM 0 HG22 ILE A 100 7.266 -5.896 -3.884 1.00 11.14 H new ATOM 0 HG23 ILE A 100 7.774 -5.592 -5.562 1.00 11.14 H new ATOM 0 HD11 ILE A 100 4.403 -4.465 -7.779 1.00 43.45 H new ATOM 0 HD12 ILE A 100 3.874 -4.679 -6.093 1.00 43.45 H new ATOM 0 HD13 ILE A 100 5.469 -3.971 -6.442 1.00 43.45 H new ATOM 551 N PRO A 101 8.086 -8.703 -3.834 1.00 33.42 N ATOM 552 CA PRO A 101 8.556 -9.204 -2.554 1.00 41.54 C ATOM 553 C PRO A 101 8.165 -8.270 -1.427 1.00 52.24 C ATOM 554 O PRO A 101 8.349 -7.036 -1.529 1.00 51.24 O ATOM 555 CB PRO A 101 10.084 -9.243 -2.696 1.00 51.33 C ATOM 556 CG PRO A 101 10.337 -9.235 -4.159 1.00 64.42 C ATOM 557 CD PRO A 101 9.199 -8.474 -4.774 1.00 23.20 C ATOM 0 HA PRO A 101 8.126 -10.177 -2.315 1.00 41.54 H new ATOM 0 HB2 PRO A 101 10.547 -8.384 -2.211 1.00 51.33 H new ATOM 0 HB3 PRO A 101 10.501 -10.135 -2.229 1.00 51.33 H new ATOM 0 HG2 PRO A 101 11.291 -8.760 -4.387 1.00 64.42 H new ATOM 0 HG3 PRO A 101 10.384 -10.251 -4.552 1.00 64.42 H new ATOM 0 HD2 PRO A 101 9.431 -7.413 -4.871 1.00 23.20 H new ATOM 0 HD3 PRO A 101 8.963 -8.841 -5.773 1.00 23.20 H new ATOM 565 N ALA A 102 7.658 -8.850 -0.352 1.00 1.14 N ATOM 566 CA ALA A 102 7.218 -8.110 0.820 1.00 60.44 C ATOM 567 C ALA A 102 8.338 -7.260 1.375 1.00 44.34 C ATOM 568 O ALA A 102 8.094 -6.212 1.913 1.00 61.40 O ATOM 569 CB ALA A 102 6.691 -9.052 1.882 1.00 22.53 C ATOM 0 H ALA A 102 7.539 -9.859 -0.267 1.00 1.14 H new ATOM 0 HA ALA A 102 6.408 -7.448 0.514 1.00 60.44 H new ATOM 0 HB1 ALA A 102 6.367 -8.477 2.750 1.00 22.53 H new ATOM 0 HB2 ALA A 102 5.846 -9.614 1.483 1.00 22.53 H new ATOM 0 HB3 ALA A 102 7.479 -9.744 2.178 1.00 22.53 H new ATOM 575 N ASP A 103 9.572 -7.711 1.187 1.00 5.11 N ATOM 576 CA ASP A 103 10.754 -6.964 1.614 1.00 44.02 C ATOM 577 C ASP A 103 10.825 -5.632 0.898 1.00 54.23 C ATOM 578 O ASP A 103 11.141 -4.620 1.496 1.00 10.31 O ATOM 579 CB ASP A 103 12.042 -7.739 1.337 1.00 32.44 C ATOM 580 CG ASP A 103 12.120 -9.053 2.052 1.00 42.14 C ATOM 581 OD1 ASP A 103 12.282 -9.071 3.300 1.00 4.41 O ATOM 582 OD2 ASP A 103 12.041 -10.104 1.379 1.00 72.24 O ATOM 0 H ASP A 103 9.784 -8.601 0.736 1.00 5.11 H new ATOM 0 HA ASP A 103 10.662 -6.807 2.689 1.00 44.02 H new ATOM 0 HB2 ASP A 103 12.127 -7.914 0.264 1.00 32.44 H new ATOM 0 HB3 ASP A 103 12.894 -7.126 1.629 1.00 32.44 H new ATOM 587 N VAL A 104 10.489 -5.633 -0.380 1.00 53.42 N ATOM 588 CA VAL A 104 10.525 -4.420 -1.173 1.00 53.14 C ATOM 589 C VAL A 104 9.335 -3.555 -0.821 1.00 22.01 C ATOM 590 O VAL A 104 9.458 -2.356 -0.685 1.00 21.45 O ATOM 591 CB VAL A 104 10.561 -4.718 -2.703 1.00 45.14 C ATOM 592 CG1 VAL A 104 10.451 -3.435 -3.520 1.00 20.43 C ATOM 593 CG2 VAL A 104 11.852 -5.432 -3.059 1.00 12.31 C ATOM 0 H VAL A 104 10.188 -6.463 -0.890 1.00 53.42 H new ATOM 0 HA VAL A 104 11.446 -3.887 -0.937 1.00 53.14 H new ATOM 0 HB VAL A 104 9.708 -5.353 -2.941 1.00 45.14 H new ATOM 0 HG11 VAL A 104 10.479 -3.677 -4.582 1.00 20.43 H new ATOM 0 HG12 VAL A 104 9.511 -2.934 -3.286 1.00 20.43 H new ATOM 0 HG13 VAL A 104 11.284 -2.776 -3.276 1.00 20.43 H new ATOM 0 HG21 VAL A 104 11.871 -5.637 -4.129 1.00 12.31 H new ATOM 0 HG22 VAL A 104 12.701 -4.801 -2.795 1.00 12.31 H new ATOM 0 HG23 VAL A 104 11.912 -6.371 -2.508 1.00 12.31 H new ATOM 603 N ILE A 105 8.197 -4.192 -0.626 1.00 24.33 N ATOM 604 CA ILE A 105 6.970 -3.495 -0.234 1.00 75.11 C ATOM 605 C ILE A 105 7.168 -2.814 1.127 1.00 32.12 C ATOM 606 O ILE A 105 6.810 -1.647 1.321 1.00 31.22 O ATOM 607 CB ILE A 105 5.775 -4.481 -0.152 1.00 45.45 C ATOM 608 CG1 ILE A 105 5.560 -5.157 -1.510 1.00 3.25 C ATOM 609 CG2 ILE A 105 4.507 -3.759 0.298 1.00 51.55 C ATOM 610 CD1 ILE A 105 4.470 -6.206 -1.528 1.00 63.21 C ATOM 0 H ILE A 105 8.088 -5.201 -0.732 1.00 24.33 H new ATOM 0 HA ILE A 105 6.749 -2.743 -0.991 1.00 75.11 H new ATOM 0 HB ILE A 105 6.005 -5.247 0.588 1.00 45.45 H new ATOM 0 HG12 ILE A 105 5.321 -4.391 -2.248 1.00 3.25 H new ATOM 0 HG13 ILE A 105 6.496 -5.620 -1.823 1.00 3.25 H new ATOM 0 HG21 ILE A 105 3.682 -4.470 0.348 1.00 51.55 H new ATOM 0 HG22 ILE A 105 4.668 -3.320 1.282 1.00 51.55 H new ATOM 0 HG23 ILE A 105 4.264 -2.971 -0.415 1.00 51.55 H new ATOM 0 HD11 ILE A 105 4.389 -6.630 -2.529 1.00 63.21 H new ATOM 0 HD12 ILE A 105 4.714 -6.996 -0.818 1.00 63.21 H new ATOM 0 HD13 ILE A 105 3.520 -5.749 -1.250 1.00 63.21 H new ATOM 622 N ASP A 106 7.786 -3.536 2.033 1.00 4.43 N ATOM 623 CA ASP A 106 8.050 -3.055 3.372 1.00 35.33 C ATOM 624 C ASP A 106 9.030 -1.914 3.326 1.00 61.14 C ATOM 625 O ASP A 106 8.818 -0.871 3.951 1.00 51.34 O ATOM 626 CB ASP A 106 8.596 -4.182 4.246 1.00 73.21 C ATOM 627 CG ASP A 106 8.961 -3.713 5.622 1.00 15.24 C ATOM 628 OD1 ASP A 106 8.048 -3.435 6.419 1.00 3.33 O ATOM 629 OD2 ASP A 106 10.158 -3.623 5.926 1.00 54.13 O ATOM 0 H ASP A 106 8.123 -4.483 1.861 1.00 4.43 H new ATOM 0 HA ASP A 106 7.115 -2.702 3.806 1.00 35.33 H new ATOM 0 HB2 ASP A 106 7.850 -4.974 4.321 1.00 73.21 H new ATOM 0 HB3 ASP A 106 9.474 -4.616 3.768 1.00 73.21 H new ATOM 634 N ALA A 107 10.081 -2.104 2.549 1.00 12.44 N ATOM 635 CA ALA A 107 11.097 -1.097 2.348 1.00 74.51 C ATOM 636 C ALA A 107 10.493 0.151 1.714 1.00 51.31 C ATOM 637 O ALA A 107 10.843 1.269 2.083 1.00 12.32 O ATOM 638 CB ALA A 107 12.212 -1.650 1.486 1.00 73.34 C ATOM 0 H ALA A 107 10.251 -2.970 2.037 1.00 12.44 H new ATOM 0 HA ALA A 107 11.512 -0.818 3.316 1.00 74.51 H new ATOM 0 HB1 ALA A 107 12.973 -0.884 1.340 1.00 73.34 H new ATOM 0 HB2 ALA A 107 12.657 -2.515 1.978 1.00 73.34 H new ATOM 0 HB3 ALA A 107 11.809 -1.950 0.519 1.00 73.34 H new ATOM 644 N TYR A 108 9.582 -0.061 0.775 1.00 71.21 N ATOM 645 CA TYR A 108 8.843 0.999 0.107 1.00 34.31 C ATOM 646 C TYR A 108 8.096 1.830 1.125 1.00 45.44 C ATOM 647 O TYR A 108 8.329 3.027 1.239 1.00 35.20 O ATOM 648 CB TYR A 108 7.864 0.389 -0.920 1.00 64.02 C ATOM 649 CG TYR A 108 6.930 1.373 -1.596 1.00 51.02 C ATOM 650 CD1 TYR A 108 7.359 2.137 -2.656 1.00 25.00 C ATOM 651 CD2 TYR A 108 5.611 1.522 -1.172 1.00 43.50 C ATOM 652 CE1 TYR A 108 6.523 3.024 -3.282 1.00 24.44 C ATOM 653 CE2 TYR A 108 4.760 2.411 -1.794 1.00 2.14 C ATOM 654 CZ TYR A 108 5.222 3.164 -2.850 1.00 43.31 C ATOM 655 OH TYR A 108 4.379 4.061 -3.477 1.00 2.12 O ATOM 0 H TYR A 108 9.331 -0.995 0.450 1.00 71.21 H new ATOM 0 HA TYR A 108 9.543 1.647 -0.421 1.00 34.31 H new ATOM 0 HB2 TYR A 108 8.443 -0.122 -1.689 1.00 64.02 H new ATOM 0 HB3 TYR A 108 7.263 -0.369 -0.417 1.00 64.02 H new ATOM 0 HD1 TYR A 108 8.377 2.036 -3.003 1.00 25.00 H new ATOM 0 HD2 TYR A 108 5.249 0.932 -0.343 1.00 43.50 H new ATOM 0 HE1 TYR A 108 6.883 3.613 -4.113 1.00 24.44 H new ATOM 0 HE2 TYR A 108 3.740 2.516 -1.456 1.00 2.14 H new ATOM 0 HH TYR A 108 3.497 4.035 -3.050 1.00 2.12 H new ATOM 665 N HIS A 109 7.248 1.180 1.907 1.00 52.41 N ATOM 666 CA HIS A 109 6.448 1.875 2.909 1.00 40.43 C ATOM 667 C HIS A 109 7.309 2.471 4.022 1.00 61.31 C ATOM 668 O HIS A 109 6.903 3.412 4.697 1.00 53.25 O ATOM 669 CB HIS A 109 5.339 0.984 3.492 1.00 22.14 C ATOM 670 CG HIS A 109 4.212 0.686 2.537 1.00 34.34 C ATOM 671 ND1 HIS A 109 4.031 -0.353 1.690 1.00 64.00 N flip ATOM 672 CD2 HIS A 109 3.107 1.498 2.375 1.00 2.14 C flip ATOM 673 CE1 HIS A 109 2.823 -0.189 1.007 1.00 31.35 C flip ATOM 674 NE2 HIS A 109 2.310 0.946 1.462 1.00 12.25 N flip ATOM 0 H HIS A 109 7.095 0.172 1.869 1.00 52.41 H new ATOM 0 HA HIS A 109 5.964 2.701 2.388 1.00 40.43 H new ATOM 0 HB2 HIS A 109 5.781 0.042 3.819 1.00 22.14 H new ATOM 0 HB3 HIS A 109 4.929 1.468 4.378 1.00 22.14 H new ATOM 0 HD1 HIS A 109 4.676 -1.134 1.569 1.00 64.00 H new ATOM 0 HD2 HIS A 109 2.921 2.423 2.900 1.00 2.14 H new ATOM 0 HE1 HIS A 109 2.397 -0.848 0.265 1.00 31.35 H new ATOM 682 N ALA A 110 8.486 1.920 4.220 1.00 13.33 N ATOM 683 CA ALA A 110 9.414 2.441 5.208 1.00 41.13 C ATOM 684 C ALA A 110 10.144 3.671 4.674 1.00 61.44 C ATOM 685 O ALA A 110 10.497 4.557 5.435 1.00 60.30 O ATOM 686 CB ALA A 110 10.415 1.374 5.632 1.00 45.34 C ATOM 0 H ALA A 110 8.828 1.106 3.708 1.00 13.33 H new ATOM 0 HA ALA A 110 8.836 2.736 6.084 1.00 41.13 H new ATOM 0 HB1 ALA A 110 11.098 1.790 6.372 1.00 45.34 H new ATOM 0 HB2 ALA A 110 9.883 0.527 6.065 1.00 45.34 H new ATOM 0 HB3 ALA A 110 10.981 1.040 4.762 1.00 45.34 H new ATOM 692 N ALA A 111 10.360 3.720 3.371 1.00 41.42 N ATOM 693 CA ALA A 111 11.074 4.828 2.755 1.00 31.32 C ATOM 694 C ALA A 111 10.159 5.999 2.428 1.00 33.23 C ATOM 695 O ALA A 111 10.456 7.145 2.782 1.00 20.44 O ATOM 696 CB ALA A 111 11.808 4.373 1.512 1.00 23.33 C ATOM 0 H ALA A 111 10.050 3.003 2.716 1.00 41.42 H new ATOM 0 HA ALA A 111 11.801 5.178 3.488 1.00 31.32 H new ATOM 0 HB1 ALA A 111 12.334 5.219 1.070 1.00 23.33 H new ATOM 0 HB2 ALA A 111 12.527 3.598 1.777 1.00 23.33 H new ATOM 0 HB3 ALA A 111 11.093 3.974 0.793 1.00 23.33 H new ATOM 702 N THR A 112 9.070 5.732 1.750 1.00 32.43 N ATOM 703 CA THR A 112 8.165 6.779 1.371 1.00 63.14 C ATOM 704 C THR A 112 7.033 6.867 2.410 1.00 13.43 C ATOM 705 O THR A 112 7.088 7.766 3.285 1.00 44.05 O ATOM 706 CB THR A 112 7.659 6.634 -0.131 1.00 11.55 C ATOM 707 OG1 THR A 112 6.831 7.749 -0.539 1.00 0.42 O ATOM 708 CG2 THR A 112 6.910 5.330 -0.384 1.00 25.11 C ATOM 709 OXT THR A 112 6.157 5.994 2.452 1.00 37.69 O ATOM 0 H THR A 112 8.792 4.797 1.451 1.00 32.43 H new ATOM 0 HA THR A 112 8.693 7.733 1.377 1.00 63.14 H new ATOM 0 HB THR A 112 8.566 6.626 -0.735 1.00 11.55 H new ATOM 0 HG1 THR A 112 6.544 7.621 -1.467 1.00 0.42 H new ATOM 0 HG21 THR A 112 6.591 5.290 -1.425 1.00 25.11 H new ATOM 0 HG22 THR A 112 7.567 4.486 -0.173 1.00 25.11 H new ATOM 0 HG23 THR A 112 6.036 5.280 0.266 1.00 25.11 H new