USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 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 3 TYR OH : rot -120:sc= 0.604 USER MOD Set 1.2: A 10 SER OG : rot 179:sc= 1.81 USER MOD Single : A 1 THR N :NH3+ 175:sc= 0 (180deg=-0.0264) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.37 K(o=-0.37,f=-3.7!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0708 X(o=-0.071,f=-0.19) USER MOD Single : A 14 GLN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.132 14.946 -5.254 1.00 0.00 N ATOM 2 CA THR A 1 -9.555 13.611 -4.971 1.00 0.00 C ATOM 3 C THR A 1 -8.290 13.749 -4.006 1.00 0.00 C ATOM 4 O THR A 1 -7.379 14.588 -4.362 1.00 0.00 O ATOM 5 CB THR A 1 -9.007 12.899 -6.307 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.125 11.825 -6.003 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.228 13.798 -7.300 1.00 0.00 C ATOM 0 H1 THR A 1 -10.900 14.852 -5.949 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.508 15.355 -4.375 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.393 15.569 -5.637 1.00 0.00 H new ATOM 0 HA THR A 1 -10.356 13.023 -4.522 1.00 0.00 H new ATOM 0 HB THR A 1 -9.934 12.582 -6.784 1.00 0.00 H new ATOM 0 HG1 THR A 1 -7.812 11.414 -6.835 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.912 13.204 -8.158 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.872 14.610 -7.638 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.351 14.214 -6.804 1.00 0.00 H new ATOM 8 N ARG A 2 -8.207 13.046 -2.889 1.00 0.00 N ATOM 9 CA ARG A 2 -7.441 13.178 -1.611 1.00 0.00 C ATOM 10 C ARG A 2 -5.831 12.953 -1.653 1.00 0.00 C ATOM 11 O ARG A 2 -5.243 13.125 -0.518 1.00 0.00 O ATOM 12 CB ARG A 2 -8.034 12.349 -0.358 1.00 0.00 C ATOM 13 CG ARG A 2 -9.329 12.758 0.410 1.00 0.00 C ATOM 14 CD ARG A 2 -10.386 11.622 0.470 1.00 0.00 C ATOM 15 NE ARG A 2 -11.779 12.093 0.751 1.00 0.00 N ATOM 16 CZ ARG A 2 -12.204 12.874 1.740 1.00 0.00 C ATOM 17 NH1 ARG A 2 -11.460 13.297 2.725 1.00 0.00 N ATOM 18 NH2 ARG A 2 -13.443 13.243 1.724 1.00 0.00 N ATOM 0 H ARG A 2 -8.779 12.204 -2.828 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.601 14.246 -1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.196 11.331 -0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.238 12.305 0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.064 13.054 1.425 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.770 13.631 -0.072 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.380 11.086 -0.479 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.093 10.909 1.241 1.00 0.00 H new ATOM 0 HE ARG A 2 -12.495 11.773 0.099 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.477 13.030 2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.862 13.895 3.447 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -14.057 12.935 0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -13.806 13.842 2.465 1.00 0.00 H new ATOM 19 N TYR A 3 -5.168 12.721 -2.770 1.00 0.00 N ATOM 20 CA TYR A 3 -3.797 12.225 -3.102 1.00 0.00 C ATOM 21 C TYR A 3 -2.780 13.386 -3.587 1.00 0.00 C ATOM 22 O TYR A 3 -2.060 13.230 -4.626 1.00 0.00 O ATOM 23 CB TYR A 3 -3.925 11.221 -4.257 1.00 0.00 C ATOM 24 CG TYR A 3 -4.625 9.881 -3.943 1.00 0.00 C ATOM 25 CD1 TYR A 3 -6.020 9.797 -3.969 1.00 0.00 C ATOM 26 CD2 TYR A 3 -3.864 8.727 -3.745 1.00 0.00 C ATOM 27 CE1 TYR A 3 -6.647 8.565 -3.792 1.00 0.00 C ATOM 28 CE2 TYR A 3 -4.493 7.498 -3.563 1.00 0.00 C ATOM 29 CZ TYR A 3 -5.883 7.417 -3.598 1.00 0.00 C ATOM 30 OH TYR A 3 -6.502 6.208 -3.448 1.00 0.00 O ATOM 0 H TYR A 3 -5.657 12.906 -3.646 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.388 11.790 -2.190 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.468 11.705 -5.069 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.924 11.002 -4.629 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.612 10.687 -4.126 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.786 8.788 -3.733 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.725 8.501 -3.805 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.904 6.609 -3.395 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.267 5.826 -2.577 1.00 0.00 H new ATOM 31 N LEU A 4 -2.666 14.420 -2.758 1.00 0.00 N ATOM 32 CA LEU A 4 -1.658 15.478 -2.478 1.00 0.00 C ATOM 33 C LEU A 4 -0.236 14.745 -2.329 1.00 0.00 C ATOM 34 O LEU A 4 -0.127 13.558 -2.787 1.00 0.00 O ATOM 35 CB LEU A 4 -2.060 16.512 -1.299 1.00 0.00 C ATOM 36 CG LEU A 4 -2.184 18.102 -1.465 1.00 0.00 C ATOM 37 CD1 LEU A 4 -2.977 18.790 -0.346 1.00 0.00 C ATOM 38 CD2 LEU A 4 -0.836 18.828 -1.658 1.00 0.00 C ATOM 0 H LEU A 4 -3.449 14.575 -2.123 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.604 16.176 -3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.026 16.175 -0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.335 16.351 -0.501 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.752 18.197 -2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.014 19.863 -0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.991 18.391 -0.320 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.490 18.605 0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.011 19.899 -1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.198 18.647 -0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.345 18.452 -2.556 1.00 0.00 H new ATOM 39 N ARG A 5 0.783 15.444 -1.860 1.00 0.00 N ATOM 40 CA ARG A 5 2.269 15.355 -1.974 1.00 0.00 C ATOM 41 C ARG A 5 2.783 13.880 -1.622 1.00 0.00 C ATOM 42 O ARG A 5 3.674 13.380 -2.420 1.00 0.00 O ATOM 43 CB ARG A 5 3.156 16.488 -1.257 1.00 0.00 C ATOM 44 CG ARG A 5 4.662 16.253 -0.896 1.00 0.00 C ATOM 45 CD ARG A 5 5.216 17.304 0.101 1.00 0.00 C ATOM 46 NE ARG A 5 4.957 16.974 1.539 1.00 0.00 N ATOM 47 CZ ARG A 5 5.818 16.955 2.552 1.00 0.00 C ATOM 48 NH1 ARG A 5 7.099 17.176 2.442 1.00 0.00 N ATOM 49 NH2 ARG A 5 5.353 16.702 3.731 1.00 0.00 N ATOM 0 H ARG A 5 0.561 16.248 -1.273 1.00 0.00 H new ATOM 0 HA ARG A 5 2.443 15.577 -3.027 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.119 17.369 -1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.646 16.747 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.776 15.257 -0.467 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.257 16.277 -1.809 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.291 17.403 -0.051 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.772 18.274 -0.125 1.00 0.00 H new ATOM 0 HE ARG A 5 3.994 16.732 1.772 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.505 17.381 1.529 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.695 17.143 3.269 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.357 16.526 3.859 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.982 16.679 4.533 1.00 0.00 H new ATOM 50 N ILE A 6 2.404 13.274 -0.510 1.00 0.00 N ATOM 51 CA ILE A 6 2.715 11.964 0.135 1.00 0.00 C ATOM 52 C ILE A 6 1.632 11.728 1.282 1.00 0.00 C ATOM 53 O ILE A 6 1.494 12.639 2.173 1.00 0.00 O ATOM 54 CB ILE A 6 4.109 11.557 0.821 1.00 0.00 C ATOM 55 CG1 ILE A 6 4.350 12.157 2.266 1.00 0.00 C ATOM 56 CG2 ILE A 6 5.386 11.909 -0.011 1.00 0.00 C ATOM 57 CD1 ILE A 6 5.659 11.838 3.025 1.00 0.00 C ATOM 0 H ILE A 6 1.744 13.772 0.088 1.00 0.00 H new ATOM 0 HA ILE A 6 2.740 11.360 -0.772 1.00 0.00 H new ATOM 0 HB ILE A 6 3.982 10.476 0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.279 13.242 2.183 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.522 11.830 2.895 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.275 11.595 0.536 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.349 11.393 -0.970 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.425 12.985 -0.180 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.647 12.334 3.995 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.743 10.761 3.169 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.511 12.194 2.446 1.00 0.00 H new ATOM 58 N HIS A 7 0.834 10.676 1.195 1.00 0.00 N ATOM 59 CA HIS A 7 -0.160 10.025 2.091 1.00 0.00 C ATOM 60 C HIS A 7 -0.047 8.443 2.207 1.00 0.00 C ATOM 61 O HIS A 7 -0.842 7.617 1.676 1.00 0.00 O ATOM 62 CB HIS A 7 -1.621 10.583 1.668 1.00 0.00 C ATOM 63 CG HIS A 7 -1.855 11.983 2.276 1.00 0.00 C ATOM 64 ND1 HIS A 7 -2.386 11.833 3.636 1.00 0.00 N ATOM 65 CD2 HIS A 7 -1.825 13.329 1.966 1.00 0.00 C ATOM 66 CE1 HIS A 7 -2.640 13.117 3.946 1.00 0.00 C ATOM 67 NE2 HIS A 7 -2.334 14.070 3.029 1.00 0.00 N ATOM 0 H HIS A 7 0.866 10.145 0.325 1.00 0.00 H new ATOM 0 HA HIS A 7 0.053 10.303 3.123 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.699 10.633 0.582 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.394 9.896 2.012 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.461 13.744 1.038 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -3.075 13.382 4.898 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -2.449 15.081 3.101 1.00 0.00 H new ATOM 68 N PRO A 8 1.049 8.212 2.986 1.00 0.00 N ATOM 69 CA PRO A 8 1.249 6.712 3.357 1.00 0.00 C ATOM 70 C PRO A 8 0.123 5.670 3.817 1.00 0.00 C ATOM 71 O PRO A 8 0.346 4.423 3.677 1.00 0.00 O ATOM 72 CB PRO A 8 2.471 6.791 4.346 1.00 0.00 C ATOM 73 CG PRO A 8 3.198 8.181 4.405 1.00 0.00 C ATOM 74 CD PRO A 8 2.149 9.026 3.630 1.00 0.00 C ATOM 0 HA PRO A 8 1.327 6.199 2.398 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.123 6.539 5.348 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.198 6.031 4.060 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.354 8.533 5.425 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.173 8.169 3.919 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.700 9.744 4.316 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.661 9.600 2.857 1.00 0.00 H new ATOM 75 N GLN A 9 -1.039 6.176 4.219 1.00 0.00 N ATOM 76 CA GLN A 9 -2.375 5.644 4.606 1.00 0.00 C ATOM 77 C GLN A 9 -3.285 5.041 3.440 1.00 0.00 C ATOM 78 O GLN A 9 -4.065 4.069 3.748 1.00 0.00 O ATOM 79 CB GLN A 9 -3.286 6.803 5.192 1.00 0.00 C ATOM 80 CG GLN A 9 -4.798 6.489 5.549 1.00 0.00 C ATOM 81 CD GLN A 9 -5.178 5.164 6.232 1.00 0.00 C ATOM 82 OE1 GLN A 9 -4.291 4.350 6.536 1.00 0.00 O ATOM 83 NE2 GLN A 9 -6.416 4.850 6.526 1.00 0.00 N ATOM 0 H GLN A 9 -1.083 7.192 4.301 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.099 4.850 5.300 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.805 7.173 6.097 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.282 7.621 4.471 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.151 7.296 6.191 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.367 6.548 4.621 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.174 5.492 6.293 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.622 3.964 6.988 1.00 0.00 H new ATOM 84 N SER A 10 -3.261 5.619 2.245 1.00 0.00 N ATOM 85 CA SER A 10 -3.885 5.303 0.926 1.00 0.00 C ATOM 86 C SER A 10 -3.209 4.065 0.183 1.00 0.00 C ATOM 87 O SER A 10 -3.958 3.320 -0.540 1.00 0.00 O ATOM 88 CB SER A 10 -4.014 6.465 -0.136 1.00 0.00 C ATOM 89 OG SER A 10 -5.112 6.374 -1.083 1.00 0.00 O ATOM 0 H SER A 10 -2.710 6.472 2.145 1.00 0.00 H new ATOM 0 HA SER A 10 -4.896 5.076 1.265 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.109 7.408 0.403 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.083 6.513 -0.701 1.00 0.00 H new ATOM 0 HG SER A 10 -5.097 7.153 -1.677 1.00 0.00 H new ATOM 90 N TRP A 11 -1.896 3.915 0.264 1.00 0.00 N ATOM 91 CA TRP A 11 -0.936 2.832 -0.099 1.00 0.00 C ATOM 92 C TRP A 11 -1.158 1.663 0.962 1.00 0.00 C ATOM 93 O TRP A 11 -0.973 0.461 0.570 1.00 0.00 O ATOM 94 CB TRP A 11 0.553 3.253 0.170 1.00 0.00 C ATOM 95 CG TRP A 11 1.570 4.516 0.206 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.278 5.748 -0.443 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.785 4.690 0.861 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.314 6.681 -0.298 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.221 6.006 0.541 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.556 3.884 1.753 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.424 6.543 1.079 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.731 4.460 2.321 1.00 0.00 C ATOM 103 CH2 TRP A 11 5.161 5.742 1.947 1.00 0.00 C ATOM 0 H TRP A 11 -1.364 4.690 0.659 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.096 2.579 -1.147 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.699 2.848 1.172 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.077 2.592 -0.520 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.364 5.942 -0.985 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.391 7.615 -0.700 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.260 2.873 1.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.754 7.539 0.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.298 3.901 3.050 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.092 6.119 2.344 1.00 0.00 H new ATOM 104 N VAL A 12 -1.380 1.999 2.225 1.00 0.00 N ATOM 105 CA VAL A 12 -1.322 1.274 3.531 1.00 0.00 C ATOM 106 C VAL A 12 -2.411 0.119 3.319 1.00 0.00 C ATOM 107 O VAL A 12 -2.128 -1.058 3.716 1.00 0.00 O ATOM 108 CB VAL A 12 -1.800 1.948 4.895 1.00 0.00 C ATOM 109 CG1 VAL A 12 -2.891 1.165 5.698 1.00 0.00 C ATOM 110 CG2 VAL A 12 -0.718 2.224 5.979 1.00 0.00 C ATOM 0 H VAL A 12 -1.658 2.963 2.409 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.261 1.080 3.688 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.170 2.874 4.455 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.139 1.715 6.606 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.785 1.055 5.084 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.510 0.179 5.964 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.185 2.683 6.850 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.248 1.285 6.272 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.038 2.897 5.575 1.00 0.00 H new ATOM 111 N HIS A 13 -3.593 0.490 2.853 1.00 0.00 N ATOM 112 CA HIS A 13 -4.877 -0.187 2.528 1.00 0.00 C ATOM 113 C HIS A 13 -4.819 -1.240 1.330 1.00 0.00 C ATOM 114 O HIS A 13 -5.472 -2.329 1.454 1.00 0.00 O ATOM 115 CB HIS A 13 -6.015 0.948 2.278 1.00 0.00 C ATOM 116 CG HIS A 13 -7.376 0.261 2.069 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.666 -0.586 3.234 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.371 0.065 1.132 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.778 -1.214 2.814 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.278 -0.885 1.595 1.00 0.00 N ATOM 0 H HIS A 13 -3.709 1.482 2.647 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.128 -0.806 3.389 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.063 1.626 3.130 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.760 1.550 1.406 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.436 0.573 0.181 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.260 -1.959 3.429 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.113 -1.245 1.132 1.00 0.00 H new ATOM 121 N GLN A 14 -4.187 -0.877 0.224 1.00 0.00 N ATOM 122 CA GLN A 14 -3.648 -1.594 -0.965 1.00 0.00 C ATOM 123 C GLN A 14 -2.505 -2.679 -0.695 1.00 0.00 C ATOM 124 O GLN A 14 -2.400 -3.663 -1.499 1.00 0.00 O ATOM 125 CB GLN A 14 -2.946 -0.567 -1.945 1.00 0.00 C ATOM 126 CG GLN A 14 -2.302 -1.090 -3.293 1.00 0.00 C ATOM 127 CD GLN A 14 -3.174 -1.306 -4.541 1.00 0.00 C ATOM 128 OE1 GLN A 14 -2.740 -1.974 -5.492 1.00 0.00 O ATOM 129 NE2 GLN A 14 -4.385 -0.812 -4.645 1.00 0.00 N ATOM 0 H GLN A 14 -3.997 0.118 0.104 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.534 -2.096 -1.353 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.685 0.190 -2.208 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.160 -0.063 -1.382 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.515 -0.387 -3.568 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.817 -2.041 -3.071 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.777 -0.257 -3.884 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.935 -0.983 -5.487 1.00 0.00 H new ATOM 130 N ILE A 15 -1.752 -2.520 0.384 1.00 0.00 N ATOM 131 CA ILE A 15 -0.580 -3.213 0.995 1.00 0.00 C ATOM 132 C ILE A 15 -1.116 -4.452 1.852 1.00 0.00 C ATOM 133 O ILE A 15 -0.489 -5.565 1.733 1.00 0.00 O ATOM 134 CB ILE A 15 0.539 -2.539 1.934 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.616 -1.659 1.183 1.00 0.00 C ATOM 136 CG2 ILE A 15 1.326 -3.532 2.850 1.00 0.00 C ATOM 137 CD1 ILE A 15 3.119 -1.994 1.332 1.00 0.00 C ATOM 0 H ILE A 15 -1.991 -1.735 0.990 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.025 -3.355 0.068 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.094 -1.896 2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.379 -1.692 0.120 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.478 -0.628 1.509 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.056 -2.980 3.443 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.630 -4.043 3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.842 -4.266 2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.709 -1.287 0.748 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.405 -1.925 2.382 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.304 -3.006 0.971 1.00 0.00 H new ATOM 138 N ALA A 16 -2.093 -4.266 2.727 1.00 0.00 N ATOM 139 CA ALA A 16 -3.012 -5.141 3.505 1.00 0.00 C ATOM 140 C ALA A 16 -4.029 -6.020 2.640 1.00 0.00 C ATOM 141 O ALA A 16 -4.227 -7.234 2.974 1.00 0.00 O ATOM 142 CB ALA A 16 -3.945 -4.149 4.292 1.00 0.00 C ATOM 0 H ALA A 16 -2.314 -3.299 2.965 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.387 -5.824 4.080 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.655 -4.717 4.893 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.339 -3.520 4.944 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.488 -3.522 3.585 1.00 0.00 H new ATOM 143 N LEU A 17 -4.689 -5.406 1.665 1.00 0.00 N ATOM 144 CA LEU A 17 -5.753 -5.765 0.682 1.00 0.00 C ATOM 145 C LEU A 17 -5.128 -6.843 -0.320 1.00 0.00 C ATOM 146 O LEU A 17 -5.702 -7.976 -0.436 1.00 0.00 O ATOM 147 CB LEU A 17 -6.491 -4.515 -0.031 1.00 0.00 C ATOM 148 CG LEU A 17 -7.524 -4.479 -1.237 1.00 0.00 C ATOM 149 CD1 LEU A 17 -7.968 -5.868 -1.724 1.00 0.00 C ATOM 150 CD2 LEU A 17 -8.795 -3.640 -0.960 1.00 0.00 C ATOM 0 H LEU A 17 -4.444 -4.430 1.501 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.596 -6.207 1.214 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.005 -4.003 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.676 -3.866 -0.352 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.944 -3.994 -2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.672 -5.757 -2.548 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.098 -6.430 -2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.449 -6.404 -0.906 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.447 -3.668 -1.833 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.323 -4.052 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.512 -2.608 -0.752 1.00 0.00 H new ATOM 151 N ARG A 18 -3.963 -6.545 -0.881 1.00 0.00 N ATOM 152 CA ARG A 18 -2.932 -7.270 -1.674 1.00 0.00 C ATOM 153 C ARG A 18 -2.213 -8.404 -0.799 1.00 0.00 C ATOM 154 O ARG A 18 -1.720 -9.401 -1.442 1.00 0.00 O ATOM 155 CB ARG A 18 -1.853 -6.410 -2.497 1.00 0.00 C ATOM 156 CG ARG A 18 -0.939 -7.060 -3.591 1.00 0.00 C ATOM 157 CD ARG A 18 0.547 -7.158 -3.159 1.00 0.00 C ATOM 158 NE ARG A 18 0.786 -8.070 -1.995 1.00 0.00 N ATOM 159 CZ ARG A 18 1.463 -9.214 -1.969 1.00 0.00 C ATOM 160 NH1 ARG A 18 1.969 -9.801 -3.018 1.00 0.00 N ATOM 161 NH2 ARG A 18 1.634 -9.786 -0.822 1.00 0.00 N ATOM 0 H ARG A 18 -3.642 -5.583 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.533 -7.712 -2.469 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.399 -5.601 -2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.190 -5.952 -1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.311 -8.058 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.007 -6.475 -4.508 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.139 -7.505 -4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.907 -6.161 -2.906 1.00 0.00 H new ATOM 0 HE ARG A 18 0.377 -7.776 -1.108 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.857 -9.381 -3.941 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.477 -10.680 -2.915 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.255 -9.358 0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.148 -10.665 -0.762 1.00 0.00 H new ATOM 162 N MET A 19 -2.232 -8.332 0.522 1.00 0.00 N ATOM 163 CA MET A 19 -1.863 -9.249 1.641 1.00 0.00 C ATOM 164 C MET A 19 -2.962 -10.400 1.792 1.00 0.00 C ATOM 165 O MET A 19 -2.558 -11.602 1.932 1.00 0.00 O ATOM 166 CB MET A 19 -1.514 -8.404 2.934 1.00 0.00 C ATOM 167 CG MET A 19 -0.159 -8.544 3.707 1.00 0.00 C ATOM 168 SD MET A 19 0.107 -10.111 4.554 1.00 0.00 S ATOM 169 CE MET A 19 1.658 -9.843 5.422 1.00 0.00 C ATOM 0 H MET A 19 -2.572 -7.461 0.931 1.00 0.00 H new ATOM 0 HA MET A 19 -0.945 -9.799 1.433 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.601 -7.355 2.650 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.304 -8.605 3.657 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.657 -8.392 3.001 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.098 -7.741 4.442 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.923 -10.742 5.979 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.444 -9.618 4.701 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.549 -9.007 6.113 1.00 0.00 H new ATOM 170 N GLU A 20 -4.231 -10.033 1.889 1.00 0.00 N ATOM 171 CA GLU A 20 -5.483 -10.657 2.400 1.00 0.00 C ATOM 172 C GLU A 20 -5.936 -12.040 1.740 1.00 0.00 C ATOM 173 O GLU A 20 -6.754 -12.773 2.397 1.00 0.00 O ATOM 174 CB GLU A 20 -6.624 -9.535 2.383 1.00 0.00 C ATOM 175 CG GLU A 20 -7.989 -9.892 3.085 1.00 0.00 C ATOM 176 CD GLU A 20 -7.976 -10.895 4.259 1.00 0.00 C ATOM 177 OE1 GLU A 20 -7.167 -10.883 5.179 1.00 0.00 O ATOM 178 OE2 GLU A 20 -8.989 -11.820 4.162 1.00 0.00 O ATOM 0 H GLU A 20 -4.467 -9.103 1.544 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.277 -10.994 3.416 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.224 -8.638 2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.834 -9.281 1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.427 -8.963 3.448 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.661 -10.284 2.322 1.00 0.00 H new ATOM 179 N VAL A 21 -5.402 -12.401 0.583 1.00 0.00 N ATOM 180 CA VAL A 21 -5.579 -13.540 -0.361 1.00 0.00 C ATOM 181 C VAL A 21 -4.576 -14.640 0.221 1.00 0.00 C ATOM 182 O VAL A 21 -3.380 -14.671 -0.222 1.00 0.00 O ATOM 183 CB VAL A 21 -5.153 -13.431 -1.894 1.00 0.00 C ATOM 184 CG1 VAL A 21 -5.389 -14.716 -2.756 1.00 0.00 C ATOM 185 CG2 VAL A 21 -5.832 -12.324 -2.751 1.00 0.00 C ATOM 0 H VAL A 21 -4.688 -11.784 0.195 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.657 -13.694 -0.400 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.099 -13.212 -1.721 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.065 -14.532 -3.780 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.817 -15.545 -2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.449 -14.968 -2.751 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.448 -12.366 -3.770 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.910 -12.483 -2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.614 -11.346 -2.321 1.00 0.00 H new ATOM 186 N LEU A 22 -5.003 -15.392 1.227 1.00 0.00 N ATOM 187 CA LEU A 22 -4.406 -16.440 2.102 1.00 0.00 C ATOM 188 C LEU A 22 -2.919 -16.195 2.269 1.00 0.00 C ATOM 189 O LEU A 22 -2.472 -15.689 3.326 1.00 0.00 O ATOM 190 CB LEU A 22 -4.754 -17.868 1.554 1.00 0.00 C ATOM 191 CG LEU A 22 -6.141 -18.562 1.781 1.00 0.00 C ATOM 192 CD1 LEU A 22 -6.021 -19.747 2.758 1.00 0.00 C ATOM 193 CD2 LEU A 22 -7.253 -17.605 2.259 1.00 0.00 C ATOM 194 OXT LEU A 22 -2.138 -16.508 1.317 1.00 0.00 O ATOM 0 H LEU A 22 -5.973 -15.263 1.515 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.839 -16.385 3.101 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.602 -17.829 0.475 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.001 -18.545 1.958 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.439 -18.924 0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.000 -20.207 2.894 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.327 -20.484 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.651 -19.390 3.719 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.180 -18.162 2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.961 -17.153 3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.404 -16.822 1.515 1.00 0.00 H new TER 195 LEU A 22