USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 1 THR OG1 : rot 73:sc= 0.582 USER MOD Set 1.2: A 3 TYR OH : rot 58:sc= 1.11 USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0.0471 K(o=0.047,f=-1.2!) USER MOD Single : A 9 GLN : amide:sc= -1.11 K(o=-1.1,f=-3.3) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0463 X(o=-0.046,f=-0.2) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -11.502 14.447 3.009 1.00 0.00 N ATOM 2 CA THR A 1 -10.422 13.433 2.981 1.00 0.00 C ATOM 3 C THR A 1 -9.100 14.051 2.327 1.00 0.00 C ATOM 4 O THR A 1 -9.210 14.612 1.184 1.00 0.00 O ATOM 5 CB THR A 1 -10.815 12.163 2.076 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.881 11.965 1.020 1.00 0.00 O ATOM 7 CG2 THR A 1 -12.205 12.202 1.390 1.00 0.00 C ATOM 0 H1 THR A 1 -12.355 14.034 3.436 1.00 0.00 H new ATOM 0 H2 THR A 1 -11.195 15.266 3.572 1.00 0.00 H new ATOM 0 H3 THR A 1 -11.715 14.754 2.039 1.00 0.00 H new ATOM 0 HA THR A 1 -10.263 13.128 4.015 1.00 0.00 H new ATOM 0 HB THR A 1 -10.820 11.361 2.814 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.046 11.605 1.385 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.350 11.291 0.810 1.00 0.00 H new ATOM 0 HG22 THR A 1 -12.983 12.277 2.149 1.00 0.00 H new ATOM 0 HG23 THR A 1 -12.260 13.066 0.728 1.00 0.00 H new ATOM 8 N ARG A 2 -7.992 14.074 3.053 1.00 0.00 N ATOM 9 CA ARG A 2 -6.691 14.805 2.995 1.00 0.00 C ATOM 10 C ARG A 2 -5.683 13.990 2.050 1.00 0.00 C ATOM 11 O ARG A 2 -5.203 12.906 2.544 1.00 0.00 O ATOM 12 CB ARG A 2 -5.948 15.266 4.346 1.00 0.00 C ATOM 13 CG ARG A 2 -6.448 15.018 5.808 1.00 0.00 C ATOM 14 CD ARG A 2 -7.530 13.919 5.956 1.00 0.00 C ATOM 15 NE ARG A 2 -7.936 13.653 7.372 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.593 14.451 8.210 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.998 15.657 7.925 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.850 13.997 9.393 1.00 0.00 N ATOM 0 H ARG A 2 -7.965 13.459 3.866 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.990 15.776 2.600 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.952 14.825 4.298 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.823 16.345 4.258 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.592 14.749 6.427 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.846 15.953 6.203 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.411 14.211 5.385 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.157 12.994 5.516 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.675 12.740 7.743 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.816 16.051 7.002 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.497 16.206 8.625 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.551 13.058 9.655 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.352 14.578 10.064 1.00 0.00 H new ATOM 19 N TYR A 3 -5.274 14.501 0.900 1.00 0.00 N ATOM 20 CA TYR A 3 -4.122 14.255 -0.018 1.00 0.00 C ATOM 21 C TYR A 3 -3.011 15.409 -0.027 1.00 0.00 C ATOM 22 O TYR A 3 -3.177 16.408 -0.802 1.00 0.00 O ATOM 23 CB TYR A 3 -4.724 14.170 -1.430 1.00 0.00 C ATOM 24 CG TYR A 3 -6.026 13.330 -1.555 1.00 0.00 C ATOM 25 CD1 TYR A 3 -6.250 12.246 -0.703 1.00 0.00 C ATOM 26 CD2 TYR A 3 -7.025 13.733 -2.445 1.00 0.00 C ATOM 27 CE1 TYR A 3 -7.464 11.563 -0.752 1.00 0.00 C ATOM 28 CE2 TYR A 3 -8.237 13.049 -2.490 1.00 0.00 C ATOM 29 CZ TYR A 3 -8.472 11.990 -1.613 1.00 0.00 C ATOM 30 OH TYR A 3 -9.690 11.373 -1.599 1.00 0.00 O ATOM 0 H TYR A 3 -5.843 15.245 0.497 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.612 13.353 0.318 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.931 15.182 -1.779 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.975 13.748 -2.100 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.484 11.938 -0.007 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.857 14.576 -3.099 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.623 10.701 -0.121 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.995 13.338 -3.203 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.076 11.430 -0.700 1.00 0.00 H new ATOM 31 N LEU A 4 -1.919 15.204 0.691 1.00 0.00 N ATOM 32 CA LEU A 4 -0.527 15.727 0.706 1.00 0.00 C ATOM 33 C LEU A 4 0.072 15.571 -0.767 1.00 0.00 C ATOM 34 O LEU A 4 -0.664 15.076 -1.682 1.00 0.00 O ATOM 35 CB LEU A 4 0.423 15.135 1.874 1.00 0.00 C ATOM 36 CG LEU A 4 0.256 15.400 3.436 1.00 0.00 C ATOM 37 CD1 LEU A 4 -0.926 14.647 4.087 1.00 0.00 C ATOM 38 CD2 LEU A 4 1.527 15.114 4.251 1.00 0.00 C ATOM 0 H LEU A 4 -1.995 14.519 1.443 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.561 16.782 0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.398 14.052 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.433 15.460 1.626 1.00 0.00 H new ATOM 0 HG LEU A 4 0.043 16.468 3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.967 14.884 5.150 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.858 14.952 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.788 13.573 3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.337 15.317 5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.810 14.069 4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.337 15.753 3.899 1.00 0.00 H new ATOM 39 N ARG A 5 1.357 15.858 -0.929 1.00 0.00 N ATOM 40 CA ARG A 5 2.421 15.521 -1.914 1.00 0.00 C ATOM 41 C ARG A 5 2.546 13.932 -2.049 1.00 0.00 C ATOM 42 O ARG A 5 2.614 13.418 -3.214 1.00 0.00 O ATOM 43 CB ARG A 5 3.858 16.214 -1.756 1.00 0.00 C ATOM 44 CG ARG A 5 5.140 15.735 -2.520 1.00 0.00 C ATOM 45 CD ARG A 5 5.568 14.283 -2.181 1.00 0.00 C ATOM 46 NE ARG A 5 6.948 13.924 -2.641 1.00 0.00 N ATOM 47 CZ ARG A 5 8.111 14.218 -2.066 1.00 0.00 C ATOM 48 NH1 ARG A 5 8.237 14.818 -0.915 1.00 0.00 N ATOM 49 NH2 ARG A 5 9.192 13.882 -2.689 1.00 0.00 N ATOM 0 H ARG A 5 1.777 16.464 -0.224 1.00 0.00 H new ATOM 0 HA ARG A 5 2.066 15.978 -2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.722 17.264 -2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 5 4.102 16.176 -0.694 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.961 15.809 -3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.963 16.410 -2.287 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.509 14.142 -1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.856 13.592 -2.632 1.00 0.00 H new ATOM 0 HE ARG A 5 7.003 13.385 -3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.407 15.096 -0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.165 15.010 -0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.135 13.408 -3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.103 14.091 -2.279 1.00 0.00 H new ATOM 50 N ILE A 6 2.590 13.221 -0.933 1.00 0.00 N ATOM 51 CA ILE A 6 2.937 11.830 -0.529 1.00 0.00 C ATOM 52 C ILE A 6 1.773 11.336 0.448 1.00 0.00 C ATOM 53 O ILE A 6 1.671 11.922 1.587 1.00 0.00 O ATOM 54 CB ILE A 6 4.283 11.353 0.208 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.449 11.865 1.696 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.617 11.700 -0.530 1.00 0.00 C ATOM 57 CD1 ILE A 6 5.837 11.850 2.377 1.00 0.00 C ATOM 0 H ILE A 6 2.321 13.716 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 6 3.092 11.420 -1.527 1.00 0.00 H new ATOM 0 HB ILE A 6 4.129 10.274 0.196 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.086 12.892 1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.778 11.272 2.318 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.462 11.333 0.053 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.623 11.228 -1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.698 12.781 -0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.749 12.238 3.392 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.215 10.828 2.410 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.528 12.474 1.809 1.00 0.00 H new ATOM 58 N HIS A 7 0.890 10.448 0.016 1.00 0.00 N ATOM 59 CA HIS A 7 -0.299 9.757 0.588 1.00 0.00 C ATOM 60 C HIS A 7 -0.094 8.254 1.045 1.00 0.00 C ATOM 61 O HIS A 7 -0.678 7.248 0.549 1.00 0.00 O ATOM 62 CB HIS A 7 -1.523 9.946 -0.454 1.00 0.00 C ATOM 63 CG HIS A 7 -1.045 10.373 -1.844 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.357 9.248 -2.494 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.106 11.419 -2.745 1.00 0.00 C ATOM 66 CE1 HIS A 7 -0.134 9.764 -3.715 1.00 0.00 C ATOM 67 NE2 HIS A 7 -0.531 11.040 -3.954 1.00 0.00 N ATOM 0 H HIS A 7 1.005 10.120 -0.943 1.00 0.00 H new ATOM 0 HA HIS A 7 -0.521 10.233 1.543 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.076 9.010 -0.534 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.215 10.693 -0.065 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.537 12.388 -2.541 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.348 9.179 -4.485 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -0.432 11.587 -4.810 1.00 0.00 H new ATOM 68 N PRO A 8 0.806 8.306 2.064 1.00 0.00 N ATOM 69 CA PRO A 8 1.053 6.942 2.773 1.00 0.00 C ATOM 70 C PRO A 8 -0.049 5.951 3.376 1.00 0.00 C ATOM 71 O PRO A 8 0.158 4.695 3.334 1.00 0.00 O ATOM 72 CB PRO A 8 2.182 7.328 3.801 1.00 0.00 C ATOM 73 CG PRO A 8 2.339 8.873 4.037 1.00 0.00 C ATOM 74 CD PRO A 8 1.645 9.372 2.736 1.00 0.00 C ATOM 0 HA PRO A 8 1.237 6.235 1.964 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.969 6.846 4.755 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.132 6.928 3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.839 9.216 4.943 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.380 9.187 4.109 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.013 10.227 2.974 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.405 9.722 2.037 1.00 0.00 H new ATOM 75 N GLN A 9 -1.188 6.504 3.782 1.00 0.00 N ATOM 76 CA GLN A 9 -2.548 6.029 4.158 1.00 0.00 C ATOM 77 C GLN A 9 -3.404 5.269 3.044 1.00 0.00 C ATOM 78 O GLN A 9 -4.205 4.349 3.447 1.00 0.00 O ATOM 79 CB GLN A 9 -3.469 7.268 4.520 1.00 0.00 C ATOM 80 CG GLN A 9 -5.026 7.032 4.722 1.00 0.00 C ATOM 81 CD GLN A 9 -5.983 6.989 3.520 1.00 0.00 C ATOM 82 OE1 GLN A 9 -5.549 7.225 2.379 1.00 0.00 O ATOM 83 NE2 GLN A 9 -7.258 6.707 3.636 1.00 0.00 N ATOM 0 H GLN A 9 -1.185 7.519 3.879 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.321 5.331 4.964 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.081 7.711 5.437 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.348 8.011 3.732 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.139 6.087 5.254 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.384 7.818 5.387 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.655 6.507 4.554 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.853 6.687 2.808 1.00 0.00 H new ATOM 84 N SER A 10 -3.348 5.696 1.790 1.00 0.00 N ATOM 85 CA SER A 10 -3.949 5.239 0.502 1.00 0.00 C ATOM 86 C SER A 10 -3.283 3.915 -0.091 1.00 0.00 C ATOM 87 O SER A 10 -4.037 3.086 -0.704 1.00 0.00 O ATOM 88 CB SER A 10 -4.037 6.277 -0.685 1.00 0.00 C ATOM 89 OG SER A 10 -4.977 5.987 -1.755 1.00 0.00 O ATOM 0 H SER A 10 -2.779 6.522 1.602 1.00 0.00 H new ATOM 0 HA SER A 10 -4.967 5.061 0.849 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.294 7.249 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.044 6.372 -1.125 1.00 0.00 H new ATOM 0 HG SER A 10 -4.940 6.701 -2.426 1.00 0.00 H new ATOM 90 N TRP A 11 -1.972 3.771 0.014 1.00 0.00 N ATOM 91 CA TRP A 11 -1.010 2.658 -0.228 1.00 0.00 C ATOM 92 C TRP A 11 -1.272 1.578 0.916 1.00 0.00 C ATOM 93 O TRP A 11 -1.060 0.350 0.629 1.00 0.00 O ATOM 94 CB TRP A 11 0.472 3.097 0.058 1.00 0.00 C ATOM 95 CG TRP A 11 1.482 4.363 0.010 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.211 5.526 -0.764 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.658 4.616 0.708 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.220 6.491 -0.643 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.094 5.904 0.292 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.394 3.904 1.704 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.315 6.464 0.764 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.608 4.489 2.174 1.00 0.00 C ATOM 103 CH2 TRP A 11 5.064 5.715 1.668 1.00 0.00 C ATOM 0 H TRP A 11 -1.441 4.582 0.332 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.139 2.320 -1.256 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.580 2.788 1.098 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.020 2.375 -0.547 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.329 5.651 -1.375 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.301 7.392 -1.114 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.044 2.957 2.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.649 7.436 0.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.185 3.979 2.932 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.025 6.089 1.989 1.00 0.00 H new ATOM 104 N VAL A 12 -1.560 2.009 2.136 1.00 0.00 N ATOM 105 CA VAL A 12 -1.573 1.388 3.495 1.00 0.00 C ATOM 106 C VAL A 12 -2.645 0.210 3.319 1.00 0.00 C ATOM 107 O VAL A 12 -2.395 -0.923 3.846 1.00 0.00 O ATOM 108 CB VAL A 12 -2.124 2.159 4.777 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.312 1.475 5.531 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.117 2.448 5.928 1.00 0.00 C ATOM 0 H VAL A 12 -1.845 2.984 2.230 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.520 1.216 3.720 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.414 3.073 4.258 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.603 2.088 6.384 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.160 1.369 4.854 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.002 0.490 5.881 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.627 2.976 6.733 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.718 1.507 6.307 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.300 3.063 5.551 1.00 0.00 H new ATOM 111 N HIS A 13 -3.792 0.526 2.739 1.00 0.00 N ATOM 112 CA HIS A 13 -5.032 -0.199 2.354 1.00 0.00 C ATOM 113 C HIS A 13 -4.854 -1.327 1.237 1.00 0.00 C ATOM 114 O HIS A 13 -5.475 -2.429 1.396 1.00 0.00 O ATOM 115 CB HIS A 13 -6.164 0.892 1.937 1.00 0.00 C ATOM 116 CG HIS A 13 -7.448 0.157 1.515 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.849 -0.754 2.598 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.300 -0.040 0.447 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.865 -1.408 2.008 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.213 -1.047 0.747 1.00 0.00 N ATOM 0 H HIS A 13 -3.910 1.502 2.466 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.345 -0.767 3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.371 1.557 2.776 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.802 1.514 1.119 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.264 0.506 -0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.390 -2.199 2.524 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.960 -1.422 0.162 1.00 0.00 H new ATOM 121 N GLN A 14 -4.172 -1.011 0.148 1.00 0.00 N ATOM 122 CA GLN A 14 -3.542 -1.772 -0.966 1.00 0.00 C ATOM 123 C GLN A 14 -2.361 -2.778 -0.579 1.00 0.00 C ATOM 124 O GLN A 14 -2.142 -3.777 -1.341 1.00 0.00 O ATOM 125 CB GLN A 14 -2.846 -0.770 -1.977 1.00 0.00 C ATOM 126 CG GLN A 14 -2.180 -1.325 -3.302 1.00 0.00 C ATOM 127 CD GLN A 14 -2.963 -1.333 -4.626 1.00 0.00 C ATOM 128 OE1 GLN A 14 -2.360 -1.205 -5.702 1.00 0.00 O ATOM 129 NE2 GLN A 14 -4.268 -1.463 -4.671 1.00 0.00 N ATOM 0 H GLN A 14 -4.008 -0.018 -0.020 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.382 -2.345 -1.358 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.594 -0.034 -2.273 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.074 -0.235 -1.424 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.270 -0.749 -3.470 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.875 -2.352 -3.103 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.800 -1.571 -3.807 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.750 -1.456 -5.570 1.00 0.00 H new ATOM 130 N ILE A 15 -1.751 -2.587 0.582 1.00 0.00 N ATOM 131 CA ILE A 15 -0.635 -3.230 1.335 1.00 0.00 C ATOM 132 C ILE A 15 -1.231 -4.488 2.120 1.00 0.00 C ATOM 133 O ILE A 15 -0.608 -5.602 2.020 1.00 0.00 O ATOM 134 CB ILE A 15 0.329 -2.513 2.404 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.500 -1.645 1.791 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.981 -3.465 3.460 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.956 -1.891 2.251 1.00 0.00 C ATOM 0 H ILE A 15 -2.093 -1.812 1.150 1.00 0.00 H new ATOM 0 HA ILE A 15 0.042 -3.346 0.489 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.393 -1.859 2.892 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.473 -1.778 0.710 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.268 -0.599 1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.612 -2.884 4.133 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.199 -3.962 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.588 -4.213 2.950 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.624 -1.207 1.727 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.032 -1.721 3.325 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.240 -2.919 2.026 1.00 0.00 H new ATOM 138 N ALA A 16 -2.329 -4.334 2.844 1.00 0.00 N ATOM 139 CA ALA A 16 -3.276 -5.238 3.555 1.00 0.00 C ATOM 140 C ALA A 16 -4.213 -6.140 2.623 1.00 0.00 C ATOM 141 O ALA A 16 -4.512 -7.315 3.018 1.00 0.00 O ATOM 142 CB ALA A 16 -4.281 -4.278 4.286 1.00 0.00 C ATOM 0 H ALA A 16 -2.654 -3.377 2.982 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.671 -5.909 4.164 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.014 -4.869 4.835 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.735 -3.640 4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.793 -3.658 3.550 1.00 0.00 H new ATOM 143 N LEU A 17 -4.733 -5.568 1.545 1.00 0.00 N ATOM 144 CA LEU A 17 -5.625 -5.981 0.421 1.00 0.00 C ATOM 145 C LEU A 17 -4.834 -7.056 -0.457 1.00 0.00 C ATOM 146 O LEU A 17 -5.417 -8.151 -0.749 1.00 0.00 O ATOM 147 CB LEU A 17 -6.281 -4.773 -0.433 1.00 0.00 C ATOM 148 CG LEU A 17 -6.760 -4.791 -1.949 1.00 0.00 C ATOM 149 CD1 LEU A 17 -6.408 -6.091 -2.690 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.269 -4.516 -2.143 1.00 0.00 C ATOM 0 H LEU A 17 -4.493 -4.588 1.396 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.520 -6.437 0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.157 -4.465 0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.559 -3.958 -0.373 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.199 -3.964 -2.385 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.765 -6.032 -3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.327 -6.229 -2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.882 -6.935 -2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.511 -4.547 -3.205 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.848 -5.275 -1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.514 -3.532 -1.743 1.00 0.00 H new ATOM 151 N ARG A 18 -3.580 -6.773 -0.784 1.00 0.00 N ATOM 152 CA ARG A 18 -2.426 -7.519 -1.362 1.00 0.00 C ATOM 153 C ARG A 18 -1.909 -8.658 -0.360 1.00 0.00 C ATOM 154 O ARG A 18 -1.455 -9.736 -0.880 1.00 0.00 O ATOM 155 CB ARG A 18 -1.197 -6.680 -1.963 1.00 0.00 C ATOM 156 CG ARG A 18 0.096 -7.385 -2.510 1.00 0.00 C ATOM 157 CD ARG A 18 1.267 -7.357 -1.495 1.00 0.00 C ATOM 158 NE ARG A 18 2.600 -6.938 -2.034 1.00 0.00 N ATOM 159 CZ ARG A 18 3.673 -6.538 -1.358 1.00 0.00 C ATOM 160 NH1 ARG A 18 3.776 -6.548 -0.057 1.00 0.00 N ATOM 161 NH2 ARG A 18 4.690 -6.118 -2.036 1.00 0.00 N ATOM 0 H ARG A 18 -3.273 -5.814 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.867 -7.957 -2.257 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.596 -6.076 -2.778 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.874 -5.990 -1.183 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.138 -8.420 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.409 -6.896 -3.433 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.999 -6.683 -0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.370 -8.352 -1.063 1.00 0.00 H new ATOM 0 HE ARG A 18 2.697 -6.963 -3.049 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.998 -6.879 0.514 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.634 -6.224 0.389 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.652 -6.101 -3.055 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.531 -5.803 -1.552 1.00 0.00 H new ATOM 162 N MET A 19 -2.070 -8.487 0.942 1.00 0.00 N ATOM 163 CA MET A 19 -1.837 -9.311 2.161 1.00 0.00 C ATOM 164 C MET A 19 -2.951 -10.449 2.285 1.00 0.00 C ATOM 165 O MET A 19 -2.624 -11.555 2.831 1.00 0.00 O ATOM 166 CB MET A 19 -1.634 -8.340 3.395 1.00 0.00 C ATOM 167 CG MET A 19 -0.372 -8.378 4.316 1.00 0.00 C ATOM 168 SD MET A 19 0.152 -10.010 4.871 1.00 0.00 S ATOM 169 CE MET A 19 1.568 -9.644 5.916 1.00 0.00 C ATOM 0 H MET A 19 -2.443 -7.587 1.243 1.00 0.00 H new ATOM 0 HA MET A 19 -0.914 -9.889 2.112 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.699 -7.325 3.003 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.496 -8.485 4.047 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.457 -7.914 3.782 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.569 -7.763 5.194 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.975 -10.573 6.315 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.332 -9.136 5.328 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.256 -9.001 6.739 1.00 0.00 H new ATOM 170 N GLU A 20 -4.179 -10.165 1.879 1.00 0.00 N ATOM 171 CA GLU A 20 -5.489 -10.874 1.864 1.00 0.00 C ATOM 172 C GLU A 20 -5.679 -12.012 0.758 1.00 0.00 C ATOM 173 O GLU A 20 -6.852 -12.223 0.303 1.00 0.00 O ATOM 174 CB GLU A 20 -6.643 -9.766 1.855 1.00 0.00 C ATOM 175 CG GLU A 20 -8.098 -10.252 2.218 1.00 0.00 C ATOM 176 CD GLU A 20 -8.449 -10.480 3.704 1.00 0.00 C ATOM 177 OE1 GLU A 20 -8.612 -9.298 4.386 1.00 0.00 O ATOM 178 OE2 GLU A 20 -8.571 -11.579 4.231 1.00 0.00 O ATOM 0 H GLU A 20 -4.322 -9.244 1.465 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.541 -11.476 2.771 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.363 -8.979 2.555 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.673 -9.315 0.863 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.801 -9.520 1.820 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.277 -11.187 1.688 1.00 0.00 H new ATOM 179 N VAL A 21 -4.588 -12.594 0.281 1.00 0.00 N ATOM 180 CA VAL A 21 -4.269 -13.469 -0.881 1.00 0.00 C ATOM 181 C VAL A 21 -5.166 -14.763 -0.608 1.00 0.00 C ATOM 182 O VAL A 21 -4.699 -15.669 0.158 1.00 0.00 O ATOM 183 CB VAL A 21 -2.812 -14.083 -1.088 1.00 0.00 C ATOM 184 CG1 VAL A 21 -2.654 -15.063 -2.298 1.00 0.00 C ATOM 185 CG2 VAL A 21 -1.634 -13.091 -1.301 1.00 0.00 C ATOM 0 H VAL A 21 -3.723 -12.438 0.798 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.415 -12.827 -1.750 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.744 -14.576 -0.118 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.625 -15.420 -2.345 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.327 -15.911 -2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.900 -14.541 -3.223 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.706 -13.649 -1.428 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.820 -12.490 -2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.548 -12.437 -0.434 1.00 0.00 H new ATOM 186 N LEU A 22 -6.397 -14.774 -1.096 1.00 0.00 N ATOM 187 CA LEU A 22 -7.610 -15.622 -0.924 1.00 0.00 C ATOM 188 C LEU A 22 -7.475 -16.481 0.319 1.00 0.00 C ATOM 189 O LEU A 22 -8.403 -16.531 1.160 1.00 0.00 O ATOM 190 CB LEU A 22 -7.890 -16.441 -2.232 1.00 0.00 C ATOM 191 CG LEU A 22 -9.327 -16.640 -2.825 1.00 0.00 C ATOM 192 CD1 LEU A 22 -9.296 -16.684 -4.365 1.00 0.00 C ATOM 193 CD2 LEU A 22 -10.061 -17.884 -2.283 1.00 0.00 C ATOM 194 OXT LEU A 22 -6.407 -17.148 0.488 1.00 0.00 O ATOM 0 H LEU A 22 -6.629 -14.038 -1.763 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.487 -14.994 -0.767 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.292 -15.981 -3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.484 -17.439 -2.065 1.00 0.00 H new ATOM 0 HG LEU A 22 -9.894 -15.770 -2.494 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.308 -16.823 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.890 -15.748 -4.748 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.668 -17.513 -4.693 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -11.048 -17.952 -2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.487 -18.779 -2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.168 -17.801 -1.201 1.00 0.00 H new TER 195 LEU A 22