USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 386 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 24 THR OG1 : rot -59:sc= 0.645 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -154:sc= -0.856 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 103:sc= 1.17 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 65 LYS NZ :NH3+ -168:sc= -0.203 (180deg=-0.602) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -17.045 -3.945 4.924 1.00 0.00 N ATOM 2 CA THR A 24 -16.108 -5.056 4.589 1.00 0.00 C ATOM 3 C THR A 24 -14.736 -4.487 4.216 1.00 0.00 C ATOM 4 O THR A 24 -14.268 -4.674 3.111 1.00 0.00 O ATOM 5 CB THR A 24 -16.743 -5.761 3.390 1.00 0.00 C ATOM 6 OG1 THR A 24 -15.870 -6.781 2.926 1.00 0.00 O ATOM 7 CG2 THR A 24 -16.990 -4.748 2.271 1.00 0.00 C ATOM 0 HA THR A 24 -15.954 -5.738 5.425 1.00 0.00 H new ATOM 0 HB THR A 24 -17.693 -6.204 3.690 1.00 0.00 H new ATOM 0 HG1 THR A 24 -15.013 -6.384 2.664 1.00 0.00 H new ATOM 0 HG21 THR A 24 -17.443 -5.252 1.417 1.00 0.00 H new ATOM 0 HG22 THR A 24 -17.661 -3.967 2.629 1.00 0.00 H new ATOM 0 HG23 THR A 24 -16.043 -4.302 1.968 1.00 0.00 H new ATOM 15 N PRO A 25 -14.138 -3.809 5.156 1.00 0.00 N ATOM 16 CA PRO A 25 -12.811 -3.190 4.921 1.00 0.00 C ATOM 17 C PRO A 25 -11.727 -4.267 4.817 1.00 0.00 C ATOM 18 O PRO A 25 -10.616 -4.007 4.402 1.00 0.00 O ATOM 19 CB PRO A 25 -12.599 -2.316 6.155 1.00 0.00 C ATOM 20 CG PRO A 25 -13.458 -2.927 7.214 1.00 0.00 C ATOM 21 CD PRO A 25 -14.631 -3.570 6.518 1.00 0.00 C ATOM 0 HA PRO A 25 -12.761 -2.623 3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.551 -2.304 6.455 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.887 -1.283 5.961 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.897 -3.666 7.786 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -13.797 -2.169 7.920 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -14.926 -4.499 7.006 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -15.504 -2.918 6.519 1.00 0.00 H new ATOM 29 N VAL A 26 -12.046 -5.475 5.195 1.00 0.00 N ATOM 30 CA VAL A 26 -11.037 -6.571 5.124 1.00 0.00 C ATOM 31 C VAL A 26 -10.685 -6.878 3.666 1.00 0.00 C ATOM 32 O VAL A 26 -9.554 -7.183 3.341 1.00 0.00 O ATOM 33 CB VAL A 26 -11.719 -7.774 5.776 1.00 0.00 C ATOM 34 CG1 VAL A 26 -10.837 -9.013 5.615 1.00 0.00 C ATOM 35 CG2 VAL A 26 -11.931 -7.488 7.266 1.00 0.00 C ATOM 0 H VAL A 26 -12.962 -5.751 5.550 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.105 -6.307 5.623 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.681 -7.952 5.296 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.325 -9.870 6.080 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.683 -9.215 4.555 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.874 -8.839 6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.417 -8.343 7.735 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.967 -7.312 7.743 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.560 -6.605 7.381 1.00 0.00 H new ATOM 45 N LEU A 27 -11.644 -6.799 2.785 1.00 0.00 N ATOM 46 CA LEU A 27 -11.365 -7.087 1.347 1.00 0.00 C ATOM 47 C LEU A 27 -10.287 -6.140 0.818 1.00 0.00 C ATOM 48 O LEU A 27 -9.450 -6.517 0.022 1.00 0.00 O ATOM 49 CB LEU A 27 -12.692 -6.835 0.631 1.00 0.00 C ATOM 50 CG LEU A 27 -12.593 -7.319 -0.816 1.00 0.00 C ATOM 51 CD1 LEU A 27 -13.989 -7.659 -1.338 1.00 0.00 C ATOM 52 CD2 LEU A 27 -11.980 -6.214 -1.679 1.00 0.00 C ATOM 0 H LEU A 27 -12.609 -6.548 2.997 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.001 -8.103 1.192 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.499 -7.357 1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -12.933 -5.772 0.654 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.964 -8.208 -0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.918 -8.004 -2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -14.426 -8.445 -0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -14.620 -6.771 -1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.908 -6.556 -2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.610 -5.326 -1.634 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.984 -5.972 -1.307 1.00 0.00 H new ATOM 64 N VAL A 28 -10.306 -4.911 1.253 1.00 0.00 N ATOM 65 CA VAL A 28 -9.293 -3.929 0.771 1.00 0.00 C ATOM 66 C VAL A 28 -7.880 -4.396 1.132 1.00 0.00 C ATOM 67 O VAL A 28 -6.967 -4.316 0.335 1.00 0.00 O ATOM 68 CB VAL A 28 -9.637 -2.632 1.501 1.00 0.00 C ATOM 69 CG1 VAL A 28 -8.693 -1.517 1.050 1.00 0.00 C ATOM 70 CG2 VAL A 28 -11.081 -2.241 1.176 1.00 0.00 C ATOM 0 H VAL A 28 -10.981 -4.543 1.923 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.312 -3.809 -0.312 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.527 -2.780 2.575 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.943 -0.594 1.574 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.664 -1.797 1.278 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.798 -1.364 -0.024 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.333 -1.316 1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.185 -2.095 0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.755 -3.034 1.501 1.00 0.00 H new ATOM 80 N ILE A 29 -7.691 -4.880 2.329 1.00 0.00 N ATOM 81 CA ILE A 29 -6.339 -5.362 2.736 1.00 0.00 C ATOM 82 C ILE A 29 -5.940 -6.586 1.907 1.00 0.00 C ATOM 83 O ILE A 29 -4.797 -6.748 1.531 1.00 0.00 O ATOM 84 CB ILE A 29 -6.480 -5.734 4.210 1.00 0.00 C ATOM 85 CG1 ILE A 29 -6.854 -4.488 5.015 1.00 0.00 C ATOM 86 CG2 ILE A 29 -5.152 -6.292 4.726 1.00 0.00 C ATOM 87 CD1 ILE A 29 -7.170 -4.888 6.458 1.00 0.00 C ATOM 0 H ILE A 29 -8.414 -4.963 3.044 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.567 -4.609 2.578 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.259 -6.488 4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.034 -3.771 4.997 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.717 -3.997 4.565 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.253 -6.557 5.778 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.883 -7.179 4.152 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.373 -5.538 4.615 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.436 -4.000 7.032 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.004 -5.590 6.467 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.295 -5.359 6.905 1.00 0.00 H new ATOM 99 N LEU A 30 -6.875 -7.451 1.627 1.00 0.00 N ATOM 100 CA LEU A 30 -6.549 -8.673 0.835 1.00 0.00 C ATOM 101 C LEU A 30 -6.068 -8.290 -0.567 1.00 0.00 C ATOM 102 O LEU A 30 -5.108 -8.835 -1.075 1.00 0.00 O ATOM 103 CB LEU A 30 -7.864 -9.448 0.758 1.00 0.00 C ATOM 104 CG LEU A 30 -7.608 -10.831 0.162 1.00 0.00 C ATOM 105 CD1 LEU A 30 -8.691 -11.801 0.637 1.00 0.00 C ATOM 106 CD2 LEU A 30 -7.642 -10.738 -1.365 1.00 0.00 C ATOM 0 H LEU A 30 -7.851 -7.366 1.912 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.751 -9.260 1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.300 -9.544 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -8.583 -8.904 0.146 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.632 -11.192 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.508 -12.788 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.670 -11.865 1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.668 -11.442 0.314 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.460 -11.723 -1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.619 -10.378 -1.686 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.871 -10.046 -1.705 1.00 0.00 H new ATOM 118 N LEU A 31 -6.729 -7.358 -1.199 1.00 0.00 N ATOM 119 CA LEU A 31 -6.305 -6.938 -2.565 1.00 0.00 C ATOM 120 C LEU A 31 -4.907 -6.316 -2.522 1.00 0.00 C ATOM 121 O LEU A 31 -4.068 -6.591 -3.357 1.00 0.00 O ATOM 122 CB LEU A 31 -7.342 -5.901 -2.997 1.00 0.00 C ATOM 123 CG LEU A 31 -7.053 -5.462 -4.433 1.00 0.00 C ATOM 124 CD1 LEU A 31 -7.418 -6.589 -5.398 1.00 0.00 C ATOM 125 CD2 LEU A 31 -7.884 -4.220 -4.761 1.00 0.00 C ATOM 0 H LEU A 31 -7.544 -6.870 -0.828 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.253 -7.778 -3.258 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.345 -6.323 -2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.312 -5.040 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.993 -5.230 -4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.211 -6.274 -6.421 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.826 -7.474 -5.164 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.478 -6.825 -5.298 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.680 -3.905 -5.784 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.944 -4.454 -4.658 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.622 -3.415 -4.075 1.00 0.00 H new ATOM 137 N GLY A 32 -4.646 -5.481 -1.553 1.00 0.00 N ATOM 138 CA GLY A 32 -3.299 -4.848 -1.460 1.00 0.00 C ATOM 139 C GLY A 32 -2.249 -5.924 -1.180 1.00 0.00 C ATOM 140 O GLY A 32 -1.155 -5.890 -1.709 1.00 0.00 O ATOM 0 H GLY A 32 -5.305 -5.210 -0.823 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.064 -4.329 -2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.290 -4.101 -0.666 1.00 0.00 H new ATOM 144 N VAL A 33 -2.574 -6.878 -0.352 1.00 0.00 N ATOM 145 CA VAL A 33 -1.594 -7.953 -0.024 1.00 0.00 C ATOM 146 C VAL A 33 -1.162 -8.686 -1.296 1.00 0.00 C ATOM 147 O VAL A 33 0.008 -8.937 -1.515 1.00 0.00 O ATOM 148 CB VAL A 33 -2.350 -8.902 0.906 1.00 0.00 C ATOM 149 CG1 VAL A 33 -1.522 -10.169 1.130 1.00 0.00 C ATOM 150 CG2 VAL A 33 -2.597 -8.212 2.249 1.00 0.00 C ATOM 0 H VAL A 33 -3.478 -6.960 0.113 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.689 -7.558 0.437 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.305 -9.168 0.452 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.062 -10.844 1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.346 -10.663 0.174 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.566 -9.904 1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.136 -8.889 2.912 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.642 -7.945 2.702 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.189 -7.310 2.091 1.00 0.00 H new ATOM 160 N VAL A 34 -2.100 -9.038 -2.131 1.00 0.00 N ATOM 161 CA VAL A 34 -1.754 -9.746 -3.397 1.00 0.00 C ATOM 162 C VAL A 34 -0.842 -8.879 -4.272 1.00 0.00 C ATOM 163 O VAL A 34 0.096 -9.363 -4.875 1.00 0.00 O ATOM 164 CB VAL A 34 -3.095 -9.981 -4.090 1.00 0.00 C ATOM 165 CG1 VAL A 34 -2.856 -10.538 -5.495 1.00 0.00 C ATOM 166 CG2 VAL A 34 -3.918 -10.982 -3.278 1.00 0.00 C ATOM 0 H VAL A 34 -3.095 -8.865 -1.991 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.215 -10.675 -3.213 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.636 -9.038 -4.162 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.814 -10.705 -5.988 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.269 -9.825 -6.074 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.314 -11.481 -5.425 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.875 -11.151 -3.771 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.376 -11.925 -3.206 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.090 -10.585 -2.278 1.00 0.00 H new ATOM 176 N GLY A 35 -1.111 -7.605 -4.351 1.00 0.00 N ATOM 177 CA GLY A 35 -0.258 -6.718 -5.193 1.00 0.00 C ATOM 178 C GLY A 35 1.187 -6.757 -4.692 1.00 0.00 C ATOM 179 O GLY A 35 2.121 -6.798 -5.468 1.00 0.00 O ATOM 0 H GLY A 35 -1.882 -7.140 -3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.300 -7.039 -6.234 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.636 -5.696 -5.159 1.00 0.00 H new ATOM 183 N LEU A 36 1.383 -6.741 -3.401 1.00 0.00 N ATOM 184 CA LEU A 36 2.772 -6.776 -2.857 1.00 0.00 C ATOM 185 C LEU A 36 3.492 -8.054 -3.303 1.00 0.00 C ATOM 186 O LEU A 36 4.669 -8.042 -3.605 1.00 0.00 O ATOM 187 CB LEU A 36 2.604 -6.764 -1.337 1.00 0.00 C ATOM 188 CG LEU A 36 3.976 -6.684 -0.669 1.00 0.00 C ATOM 189 CD1 LEU A 36 4.552 -5.280 -0.857 1.00 0.00 C ATOM 190 CD2 LEU A 36 3.834 -6.979 0.827 1.00 0.00 C ATOM 0 H LEU A 36 0.643 -6.705 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 36 3.370 -5.936 -3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.992 -5.914 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.082 -7.664 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 36 4.644 -7.416 -1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.531 -5.222 -0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.653 -5.068 -1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.883 -4.549 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.813 -6.922 1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.166 -6.246 1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.422 -7.979 0.963 1.00 0.00 H new ATOM 202 N SER A 37 2.795 -9.156 -3.340 1.00 0.00 N ATOM 203 CA SER A 37 3.439 -10.436 -3.754 1.00 0.00 C ATOM 204 C SER A 37 4.025 -10.318 -5.166 1.00 0.00 C ATOM 205 O SER A 37 5.155 -10.693 -5.411 1.00 0.00 O ATOM 206 CB SER A 37 2.308 -11.464 -3.727 1.00 0.00 C ATOM 207 OG SER A 37 2.848 -12.767 -3.901 1.00 0.00 O ATOM 0 H SER A 37 1.806 -9.226 -3.101 1.00 0.00 H new ATOM 0 HA SER A 37 4.266 -10.711 -3.099 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.771 -11.405 -2.780 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.588 -11.249 -4.516 1.00 0.00 H new ATOM 0 HG SER A 37 2.123 -13.427 -3.882 1.00 0.00 H new ATOM 213 N ALA A 38 3.268 -9.805 -6.097 1.00 0.00 N ATOM 214 CA ALA A 38 3.801 -9.637 -7.481 1.00 0.00 C ATOM 215 C ALA A 38 5.093 -8.817 -7.459 1.00 0.00 C ATOM 216 O ALA A 38 5.989 -9.032 -8.253 1.00 0.00 O ATOM 217 CB ALA A 38 2.705 -8.887 -8.239 1.00 0.00 C ATOM 0 H ALA A 38 2.306 -9.495 -5.961 1.00 0.00 H new ATOM 0 HA ALA A 38 4.041 -10.593 -7.947 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.021 -8.724 -9.269 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.788 -9.476 -8.230 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.523 -7.926 -7.759 1.00 0.00 H new ATOM 223 N LEU A 39 5.195 -7.879 -6.561 1.00 0.00 N ATOM 224 CA LEU A 39 6.427 -7.040 -6.492 1.00 0.00 C ATOM 225 C LEU A 39 7.277 -7.431 -5.280 1.00 0.00 C ATOM 226 O LEU A 39 6.907 -7.192 -4.148 1.00 0.00 O ATOM 227 CB LEU A 39 5.915 -5.607 -6.347 1.00 0.00 C ATOM 228 CG LEU A 39 7.099 -4.641 -6.381 1.00 0.00 C ATOM 229 CD1 LEU A 39 7.637 -4.541 -7.809 1.00 0.00 C ATOM 230 CD2 LEU A 39 6.638 -3.258 -5.913 1.00 0.00 C ATOM 0 H LEU A 39 4.479 -7.655 -5.870 1.00 0.00 H new ATOM 0 HA LEU A 39 7.060 -7.165 -7.370 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.218 -5.375 -7.152 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.368 -5.497 -5.411 1.00 0.00 H new ATOM 0 HG LEU A 39 7.886 -5.007 -5.722 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.481 -3.852 -7.832 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.963 -5.525 -8.145 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.851 -4.174 -8.469 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.480 -2.567 -5.936 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.851 -2.894 -6.574 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.254 -3.328 -4.895 1.00 0.00 H new ATOM 242 N THR A 40 8.409 -8.039 -5.508 1.00 0.00 N ATOM 243 CA THR A 40 9.276 -8.453 -4.367 1.00 0.00 C ATOM 244 C THR A 40 10.751 -8.467 -4.784 1.00 0.00 C ATOM 245 O THR A 40 11.502 -9.346 -4.410 1.00 0.00 O ATOM 246 CB THR A 40 8.806 -9.864 -4.009 1.00 0.00 C ATOM 247 OG1 THR A 40 7.515 -10.087 -4.564 1.00 0.00 O ATOM 248 CG2 THR A 40 8.743 -10.009 -2.488 1.00 0.00 C ATOM 0 H THR A 40 8.771 -8.267 -6.434 1.00 0.00 H new ATOM 0 HA THR A 40 9.199 -7.766 -3.524 1.00 0.00 H new ATOM 0 HB THR A 40 9.506 -10.596 -4.413 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.044 -10.764 -4.035 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.408 -11.014 -2.232 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.733 -9.837 -2.065 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.043 -9.279 -2.082 1.00 0.00 H new ATOM 256 N GLY A 41 11.172 -7.506 -5.559 1.00 0.00 N ATOM 257 CA GLY A 41 12.593 -7.489 -6.015 1.00 0.00 C ATOM 258 C GLY A 41 13.392 -6.490 -5.175 1.00 0.00 C ATOM 259 O GLY A 41 13.091 -6.255 -4.022 1.00 0.00 O ATOM 0 H GLY A 41 10.597 -6.734 -5.896 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.026 -8.485 -5.923 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.644 -7.215 -7.069 1.00 0.00 H new ATOM 263 N TYR A 42 14.411 -5.903 -5.744 1.00 0.00 N ATOM 264 CA TYR A 42 15.237 -4.928 -4.971 1.00 0.00 C ATOM 265 C TYR A 42 15.504 -3.671 -5.806 1.00 0.00 C ATOM 266 O TYR A 42 15.689 -3.738 -7.006 1.00 0.00 O ATOM 267 CB TYR A 42 16.546 -5.663 -4.684 1.00 0.00 C ATOM 268 CG TYR A 42 16.256 -6.919 -3.896 1.00 0.00 C ATOM 269 CD1 TYR A 42 16.053 -6.846 -2.513 1.00 0.00 C ATOM 270 CD2 TYR A 42 16.190 -8.156 -4.549 1.00 0.00 C ATOM 271 CE1 TYR A 42 15.783 -8.011 -1.783 1.00 0.00 C ATOM 272 CE2 TYR A 42 15.920 -9.321 -3.819 1.00 0.00 C ATOM 273 CZ TYR A 42 15.718 -9.248 -2.436 1.00 0.00 C ATOM 274 OH TYR A 42 15.451 -10.395 -1.715 1.00 0.00 O ATOM 0 H TYR A 42 14.707 -6.055 -6.708 1.00 0.00 H new ATOM 0 HA TYR A 42 14.739 -4.601 -4.058 1.00 0.00 H new ATOM 0 HB2 TYR A 42 17.047 -5.915 -5.619 1.00 0.00 H new ATOM 0 HB3 TYR A 42 17.223 -5.018 -4.124 1.00 0.00 H new ATOM 0 HD1 TYR A 42 16.104 -5.892 -2.009 1.00 0.00 H new ATOM 0 HD2 TYR A 42 16.347 -8.212 -5.616 1.00 0.00 H new ATOM 0 HE1 TYR A 42 15.625 -7.955 -0.716 1.00 0.00 H new ATOM 0 HE2 TYR A 42 15.868 -10.275 -4.323 1.00 0.00 H new ATOM 0 HH TYR A 42 15.440 -11.166 -2.320 1.00 0.00 H new ATOM 284 N LEU A 43 15.533 -2.528 -5.177 1.00 0.00 N ATOM 285 CA LEU A 43 15.780 -1.264 -5.931 1.00 0.00 C ATOM 286 C LEU A 43 16.083 -0.123 -4.954 1.00 0.00 C ATOM 287 O LEU A 43 15.442 0.015 -3.931 1.00 0.00 O ATOM 288 CB LEU A 43 14.477 -0.989 -6.684 1.00 0.00 C ATOM 289 CG LEU A 43 14.659 0.226 -7.594 1.00 0.00 C ATOM 290 CD1 LEU A 43 15.510 -0.163 -8.805 1.00 0.00 C ATOM 291 CD2 LEU A 43 13.288 0.712 -8.072 1.00 0.00 C ATOM 0 H LEU A 43 15.396 -2.414 -4.173 1.00 0.00 H new ATOM 0 HA LEU A 43 16.631 -1.344 -6.607 1.00 0.00 H new ATOM 0 HB2 LEU A 43 14.196 -1.860 -7.275 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.667 -0.809 -5.977 1.00 0.00 H new ATOM 0 HG LEU A 43 15.158 1.022 -7.041 1.00 0.00 H new ATOM 0 HD11 LEU A 43 15.639 0.704 -9.453 1.00 0.00 H new ATOM 0 HD12 LEU A 43 16.486 -0.512 -8.467 1.00 0.00 H new ATOM 0 HD13 LEU A 43 15.012 -0.959 -9.359 1.00 0.00 H new ATOM 0 HD21 LEU A 43 13.415 1.578 -8.721 1.00 0.00 H new ATOM 0 HD22 LEU A 43 12.792 -0.086 -8.625 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.680 0.990 -7.211 1.00 0.00 H new ATOM 303 N ASP A 44 17.053 0.694 -5.260 1.00 0.00 N ATOM 304 CA ASP A 44 17.374 1.840 -4.358 1.00 0.00 C ATOM 305 C ASP A 44 16.412 3.004 -4.617 1.00 0.00 C ATOM 306 O ASP A 44 15.394 2.849 -5.260 1.00 0.00 O ATOM 307 CB ASP A 44 18.806 2.236 -4.718 1.00 0.00 C ATOM 308 CG ASP A 44 19.536 2.715 -3.462 1.00 0.00 C ATOM 309 OD1 ASP A 44 18.862 3.088 -2.516 1.00 0.00 O ATOM 310 OD2 ASP A 44 20.755 2.698 -3.467 1.00 0.00 O ATOM 0 H ASP A 44 17.637 0.619 -6.093 1.00 0.00 H new ATOM 0 HA ASP A 44 17.276 1.577 -3.305 1.00 0.00 H new ATOM 0 HB2 ASP A 44 19.331 1.386 -5.154 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.798 3.025 -5.470 1.00 0.00 H new ATOM 315 N TYR A 45 16.729 4.169 -4.122 1.00 0.00 N ATOM 316 CA TYR A 45 15.828 5.339 -4.333 1.00 0.00 C ATOM 317 C TYR A 45 16.193 6.058 -5.635 1.00 0.00 C ATOM 318 O TYR A 45 17.316 6.482 -5.826 1.00 0.00 O ATOM 319 CB TYR A 45 16.073 6.248 -3.129 1.00 0.00 C ATOM 320 CG TYR A 45 17.336 7.046 -3.350 1.00 0.00 C ATOM 321 CD1 TYR A 45 18.578 6.501 -3.002 1.00 0.00 C ATOM 322 CD2 TYR A 45 17.266 8.330 -3.901 1.00 0.00 C ATOM 323 CE1 TYR A 45 19.749 7.240 -3.206 1.00 0.00 C ATOM 324 CE2 TYR A 45 18.436 9.071 -4.105 1.00 0.00 C ATOM 325 CZ TYR A 45 19.678 8.526 -3.756 1.00 0.00 C ATOM 326 OH TYR A 45 20.831 9.256 -3.957 1.00 0.00 O ATOM 0 H TYR A 45 17.572 4.362 -3.581 1.00 0.00 H new ATOM 0 HA TYR A 45 14.781 5.047 -4.416 1.00 0.00 H new ATOM 0 HB2 TYR A 45 15.226 6.919 -2.988 1.00 0.00 H new ATOM 0 HB3 TYR A 45 16.161 5.651 -2.221 1.00 0.00 H new ATOM 0 HD1 TYR A 45 18.632 5.510 -2.576 1.00 0.00 H new ATOM 0 HD2 TYR A 45 16.308 8.750 -4.169 1.00 0.00 H new ATOM 0 HE1 TYR A 45 20.707 6.819 -2.939 1.00 0.00 H new ATOM 0 HE2 TYR A 45 18.381 10.062 -4.531 1.00 0.00 H new ATOM 0 HH TYR A 45 20.604 10.126 -4.347 1.00 0.00 H new ATOM 336 N VAL A 46 15.254 6.200 -6.528 1.00 0.00 N ATOM 337 CA VAL A 46 15.550 6.890 -7.817 1.00 0.00 C ATOM 338 C VAL A 46 15.004 8.320 -7.788 1.00 0.00 C ATOM 339 O VAL A 46 14.988 8.968 -6.759 1.00 0.00 O ATOM 340 CB VAL A 46 14.832 6.064 -8.884 1.00 0.00 C ATOM 341 CG1 VAL A 46 15.159 4.582 -8.687 1.00 0.00 C ATOM 342 CG2 VAL A 46 13.321 6.273 -8.756 1.00 0.00 C ATOM 0 H VAL A 46 14.295 5.869 -6.422 1.00 0.00 H new ATOM 0 HA VAL A 46 16.620 6.962 -8.010 1.00 0.00 H new ATOM 0 HB VAL A 46 15.162 6.381 -9.873 1.00 0.00 H new ATOM 0 HG11 VAL A 46 14.647 3.992 -9.448 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.235 4.432 -8.775 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.828 4.265 -7.698 1.00 0.00 H new ATOM 0 HG21 VAL A 46 12.807 5.685 -9.516 1.00 0.00 H new ATOM 0 HG22 VAL A 46 12.992 5.955 -7.767 1.00 0.00 H new ATOM 0 HG23 VAL A 46 13.087 7.329 -8.894 1.00 0.00 H new ATOM 352 N LEU A 47 14.556 8.818 -8.907 1.00 0.00 N ATOM 353 CA LEU A 47 14.027 10.211 -8.946 1.00 0.00 C ATOM 354 C LEU A 47 12.908 10.381 -7.915 1.00 0.00 C ATOM 355 O LEU A 47 12.793 11.406 -7.274 1.00 0.00 O ATOM 356 CB LEU A 47 13.476 10.388 -10.360 1.00 0.00 C ATOM 357 CG LEU A 47 12.988 11.825 -10.545 1.00 0.00 C ATOM 358 CD1 LEU A 47 14.192 12.763 -10.636 1.00 0.00 C ATOM 359 CD2 LEU A 47 12.168 11.923 -11.834 1.00 0.00 C ATOM 0 H LEU A 47 14.533 8.320 -9.797 1.00 0.00 H new ATOM 0 HA LEU A 47 14.795 10.948 -8.711 1.00 0.00 H new ATOM 0 HB2 LEU A 47 14.249 10.159 -11.094 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.656 9.690 -10.532 1.00 0.00 H new ATOM 0 HG LEU A 47 12.367 12.110 -9.696 1.00 0.00 H new ATOM 0 HD11 LEU A 47 13.846 13.788 -10.768 1.00 0.00 H new ATOM 0 HD12 LEU A 47 14.778 12.693 -9.719 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.812 12.477 -11.486 1.00 0.00 H new ATOM 0 HD21 LEU A 47 11.820 12.947 -11.967 1.00 0.00 H new ATOM 0 HD22 LEU A 47 12.789 11.638 -12.683 1.00 0.00 H new ATOM 0 HD23 LEU A 47 11.310 11.253 -11.771 1.00 0.00 H new ATOM 371 N LEU A 48 12.078 9.386 -7.756 1.00 0.00 N ATOM 372 CA LEU A 48 10.967 9.493 -6.768 1.00 0.00 C ATOM 373 C LEU A 48 10.530 8.104 -6.295 1.00 0.00 C ATOM 374 O LEU A 48 10.385 7.197 -7.089 1.00 0.00 O ATOM 375 CB LEU A 48 9.830 10.179 -7.527 1.00 0.00 C ATOM 376 CG LEU A 48 8.717 10.558 -6.549 1.00 0.00 C ATOM 377 CD1 LEU A 48 9.053 11.895 -5.888 1.00 0.00 C ATOM 378 CD2 LEU A 48 7.394 10.684 -7.308 1.00 0.00 C ATOM 0 H LEU A 48 12.121 8.504 -8.267 1.00 0.00 H new ATOM 0 HA LEU A 48 11.264 10.048 -5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.202 11.070 -8.033 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.440 9.514 -8.298 1.00 0.00 H new ATOM 0 HG LEU A 48 8.627 9.787 -5.784 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.260 12.166 -5.191 1.00 0.00 H new ATOM 0 HD12 LEU A 48 9.996 11.807 -5.349 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.143 12.667 -6.653 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.600 10.954 -6.612 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.485 11.456 -8.072 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.154 9.732 -7.781 1.00 0.00 H new ATOM 390 N PRO A 49 10.326 7.987 -5.011 1.00 0.00 N ATOM 391 CA PRO A 49 9.894 6.694 -4.424 1.00 0.00 C ATOM 392 C PRO A 49 8.432 6.414 -4.782 1.00 0.00 C ATOM 393 O PRO A 49 7.575 6.342 -3.925 1.00 0.00 O ATOM 394 CB PRO A 49 10.060 6.911 -2.922 1.00 0.00 C ATOM 395 CG PRO A 49 9.943 8.390 -2.734 1.00 0.00 C ATOM 396 CD PRO A 49 10.478 9.028 -3.989 1.00 0.00 C ATOM 0 HA PRO A 49 10.465 5.840 -4.789 1.00 0.00 H new ATOM 0 HB2 PRO A 49 9.294 6.379 -2.358 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.025 6.543 -2.574 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.905 8.678 -2.565 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.510 8.716 -1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.919 9.927 -4.249 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.521 9.324 -3.873 1.00 0.00 H new ATOM 404 N ALA A 50 8.142 6.252 -6.046 1.00 0.00 N ATOM 405 CA ALA A 50 6.735 5.980 -6.462 1.00 0.00 C ATOM 406 C ALA A 50 6.180 4.777 -5.693 1.00 0.00 C ATOM 407 O ALA A 50 5.054 4.786 -5.238 1.00 0.00 O ATOM 408 CB ALA A 50 6.818 5.666 -7.957 1.00 0.00 C ATOM 0 H ALA A 50 8.819 6.296 -6.808 1.00 0.00 H new ATOM 0 HA ALA A 50 6.074 6.822 -6.257 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.820 5.454 -8.340 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.235 6.523 -8.486 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.458 4.797 -8.111 1.00 0.00 H new ATOM 414 N LEU A 51 6.964 3.743 -5.547 1.00 0.00 N ATOM 415 CA LEU A 51 6.482 2.536 -4.811 1.00 0.00 C ATOM 416 C LEU A 51 6.274 2.864 -3.329 1.00 0.00 C ATOM 417 O LEU A 51 5.239 2.583 -2.759 1.00 0.00 O ATOM 418 CB LEU A 51 7.595 1.499 -4.981 1.00 0.00 C ATOM 419 CG LEU A 51 7.788 1.192 -6.468 1.00 0.00 C ATOM 420 CD1 LEU A 51 8.826 0.080 -6.631 1.00 0.00 C ATOM 421 CD2 LEU A 51 6.458 0.734 -7.073 1.00 0.00 C ATOM 0 H LEU A 51 7.917 3.681 -5.905 1.00 0.00 H new ATOM 0 HA LEU A 51 5.526 2.176 -5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.524 1.875 -4.553 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.342 0.587 -4.441 1.00 0.00 H new ATOM 0 HG LEU A 51 8.132 2.091 -6.980 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.963 -0.138 -7.690 1.00 0.00 H new ATOM 0 HD12 LEU A 51 9.775 0.402 -6.201 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.481 -0.818 -6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.596 0.516 -8.132 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.114 -0.164 -6.559 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.715 1.524 -6.959 1.00 0.00 H new ATOM 433 N ALA A 52 7.252 3.458 -2.703 1.00 0.00 N ATOM 434 CA ALA A 52 7.105 3.822 -1.263 1.00 0.00 C ATOM 435 C ALA A 52 5.863 4.694 -1.060 1.00 0.00 C ATOM 436 O ALA A 52 5.103 4.502 -0.130 1.00 0.00 O ATOM 437 CB ALA A 52 8.372 4.606 -0.925 1.00 0.00 C ATOM 0 H ALA A 52 8.147 3.708 -3.125 1.00 0.00 H new ATOM 0 HA ALA A 52 6.983 2.946 -0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.342 4.912 0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.246 3.976 -1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.433 5.490 -1.560 1.00 0.00 H new ATOM 443 N ILE A 53 5.652 5.652 -1.919 1.00 0.00 N ATOM 444 CA ILE A 53 4.447 6.521 -1.790 1.00 0.00 C ATOM 445 C ILE A 53 3.173 5.698 -2.006 1.00 0.00 C ATOM 446 O ILE A 53 2.209 5.828 -1.278 1.00 0.00 O ATOM 447 CB ILE A 53 4.597 7.573 -2.890 1.00 0.00 C ATOM 448 CG1 ILE A 53 5.345 8.787 -2.334 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.212 8.007 -3.375 1.00 0.00 C ATOM 450 CD1 ILE A 53 6.538 8.316 -1.500 1.00 0.00 C ATOM 0 H ILE A 53 6.262 5.872 -2.706 1.00 0.00 H new ATOM 0 HA ILE A 53 4.369 6.972 -0.801 1.00 0.00 H new ATOM 0 HB ILE A 53 5.157 7.149 -3.724 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.688 9.422 -3.151 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.675 9.390 -1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.319 8.757 -4.159 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.678 7.143 -3.770 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.651 8.431 -2.542 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.070 9.181 -1.105 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.184 7.699 -0.674 1.00 0.00 H new ATOM 0 HD13 ILE A 53 7.212 7.731 -2.126 1.00 0.00 H new ATOM 462 N PHE A 54 3.161 4.856 -3.002 1.00 0.00 N ATOM 463 CA PHE A 54 1.954 4.018 -3.258 1.00 0.00 C ATOM 464 C PHE A 54 1.566 3.237 -1.998 1.00 0.00 C ATOM 465 O PHE A 54 0.410 3.168 -1.632 1.00 0.00 O ATOM 466 CB PHE A 54 2.372 3.061 -4.376 1.00 0.00 C ATOM 467 CG PHE A 54 1.182 2.241 -4.812 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.281 2.760 -5.749 1.00 0.00 C ATOM 469 CD2 PHE A 54 0.980 0.962 -4.280 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.824 2.002 -6.153 1.00 0.00 C ATOM 471 CE2 PHE A 54 -0.125 0.203 -4.684 1.00 0.00 C ATOM 472 CZ PHE A 54 -1.027 0.723 -5.621 1.00 0.00 C ATOM 0 H PHE A 54 3.935 4.711 -3.651 1.00 0.00 H new ATOM 0 HA PHE A 54 1.086 4.618 -3.533 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.768 3.624 -5.221 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.170 2.405 -4.028 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.439 3.746 -6.161 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.676 0.561 -3.558 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.520 2.404 -6.875 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.282 -0.783 -4.273 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.879 0.137 -5.933 1.00 0.00 H new ATOM 482 N ILE A 55 2.522 2.648 -1.332 1.00 0.00 N ATOM 483 CA ILE A 55 2.206 1.895 -0.082 1.00 0.00 C ATOM 484 C ILE A 55 1.675 2.846 0.995 1.00 0.00 C ATOM 485 O ILE A 55 0.714 2.551 1.678 1.00 0.00 O ATOM 486 CB ILE A 55 3.535 1.282 0.359 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.054 0.343 -0.733 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.327 0.492 1.653 1.00 0.00 C ATOM 489 CD1 ILE A 55 2.966 -0.671 -1.091 1.00 0.00 C ATOM 0 H ILE A 55 3.507 2.655 -1.598 1.00 0.00 H new ATOM 0 HA ILE A 55 1.438 1.138 -0.243 1.00 0.00 H new ATOM 0 HB ILE A 55 4.262 2.076 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.337 0.916 -1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.949 -0.174 -0.388 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.274 0.054 1.968 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.959 1.160 2.432 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.600 -0.302 1.482 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.334 -1.340 -1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.704 -1.252 -0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.083 -0.145 -1.454 1.00 0.00 H new ATOM 501 N GLY A 56 2.296 3.982 1.154 1.00 0.00 N ATOM 502 CA GLY A 56 1.819 4.959 2.174 1.00 0.00 C ATOM 503 C GLY A 56 0.335 5.261 1.954 1.00 0.00 C ATOM 504 O GLY A 56 -0.461 5.203 2.870 1.00 0.00 O ATOM 0 H GLY A 56 3.114 4.277 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.972 4.556 3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.400 5.879 2.108 1.00 0.00 H new ATOM 508 N LEU A 57 -0.045 5.589 0.749 1.00 0.00 N ATOM 509 CA LEU A 57 -1.487 5.837 0.467 1.00 0.00 C ATOM 510 C LEU A 57 -2.303 4.559 0.690 1.00 0.00 C ATOM 511 O LEU A 57 -3.421 4.599 1.167 1.00 0.00 O ATOM 512 CB LEU A 57 -1.538 6.253 -1.004 1.00 0.00 C ATOM 513 CG LEU A 57 -0.735 7.538 -1.200 1.00 0.00 C ATOM 514 CD1 LEU A 57 -0.859 7.999 -2.653 1.00 0.00 C ATOM 515 CD2 LEU A 57 -1.280 8.627 -0.273 1.00 0.00 C ATOM 0 H LEU A 57 0.579 5.696 -0.050 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.908 6.599 1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -1.132 5.459 -1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.572 6.407 -1.313 1.00 0.00 H new ATOM 0 HG LEU A 57 0.313 7.351 -0.965 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.286 8.916 -2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -0.472 7.224 -3.315 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.907 8.186 -2.887 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -0.707 9.544 -0.413 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.328 8.814 -0.508 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.194 8.300 0.763 1.00 0.00 H new ATOM 527 N THR A 58 -1.755 3.427 0.348 1.00 0.00 N ATOM 528 CA THR A 58 -2.495 2.147 0.545 1.00 0.00 C ATOM 529 C THR A 58 -2.720 1.881 2.036 1.00 0.00 C ATOM 530 O THR A 58 -3.817 1.582 2.465 1.00 0.00 O ATOM 531 CB THR A 58 -1.586 1.071 -0.053 1.00 0.00 C ATOM 532 OG1 THR A 58 -1.310 1.385 -1.411 1.00 0.00 O ATOM 533 CG2 THR A 58 -2.282 -0.289 0.028 1.00 0.00 C ATOM 0 H THR A 58 -0.825 3.331 -0.060 1.00 0.00 H new ATOM 0 HA THR A 58 -3.478 2.167 0.075 1.00 0.00 H new ATOM 0 HB THR A 58 -0.652 1.033 0.507 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.407 1.760 -1.483 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.634 -1.055 -0.398 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.491 -0.529 1.070 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.217 -0.253 -0.531 1.00 0.00 H new ATOM 541 N ILE A 59 -1.685 1.974 2.827 1.00 0.00 N ATOM 542 CA ILE A 59 -1.839 1.757 4.294 1.00 0.00 C ATOM 543 C ILE A 59 -2.683 2.871 4.928 1.00 0.00 C ATOM 544 O ILE A 59 -3.547 2.614 5.742 1.00 0.00 O ATOM 545 CB ILE A 59 -0.413 1.772 4.845 1.00 0.00 C ATOM 546 CG1 ILE A 59 0.393 0.653 4.180 1.00 0.00 C ATOM 547 CG2 ILE A 59 -0.445 1.542 6.357 1.00 0.00 C ATOM 548 CD1 ILE A 59 -0.341 -0.677 4.360 1.00 0.00 C ATOM 0 H ILE A 59 -0.737 2.191 2.519 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.354 0.823 4.517 1.00 0.00 H new ATOM 0 HB ILE A 59 0.049 2.737 4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.527 0.867 3.120 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.388 0.595 4.621 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.572 1.553 6.748 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.025 2.332 6.833 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.905 0.577 6.569 1.00 0.00 H new ATOM 0 HD11 ILE A 59 0.231 -1.475 3.887 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.452 -0.891 5.423 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.326 -0.614 3.898 1.00 0.00 H new ATOM 560 N TYR A 60 -2.450 4.102 4.562 1.00 0.00 N ATOM 561 CA TYR A 60 -3.256 5.211 5.151 1.00 0.00 C ATOM 562 C TYR A 60 -4.741 5.003 4.829 1.00 0.00 C ATOM 563 O TYR A 60 -5.594 5.081 5.692 1.00 0.00 O ATOM 564 CB TYR A 60 -2.750 6.489 4.473 1.00 0.00 C ATOM 565 CG TYR A 60 -1.536 7.018 5.201 1.00 0.00 C ATOM 566 CD1 TYR A 60 -1.540 7.119 6.597 1.00 0.00 C ATOM 567 CD2 TYR A 60 -0.408 7.418 4.474 1.00 0.00 C ATOM 568 CE1 TYR A 60 -0.416 7.616 7.267 1.00 0.00 C ATOM 569 CE2 TYR A 60 0.716 7.917 5.144 1.00 0.00 C ATOM 570 CZ TYR A 60 0.711 8.017 6.539 1.00 0.00 C ATOM 571 OH TYR A 60 1.818 8.510 7.198 1.00 0.00 O ATOM 0 H TYR A 60 -1.742 4.387 3.886 1.00 0.00 H new ATOM 0 HA TYR A 60 -3.155 5.258 6.235 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -2.498 6.283 3.433 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.537 7.243 4.467 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -2.411 6.813 7.158 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.405 7.342 3.397 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.418 7.690 8.344 1.00 0.00 H new ATOM 0 HE2 TYR A 60 1.586 8.225 4.584 1.00 0.00 H new ATOM 0 HH TYR A 60 2.512 8.741 6.545 1.00 0.00 H new ATOM 581 N ALA A 61 -5.053 4.749 3.586 1.00 0.00 N ATOM 582 CA ALA A 61 -6.475 4.505 3.203 1.00 0.00 C ATOM 583 C ALA A 61 -7.051 3.306 3.961 1.00 0.00 C ATOM 584 O ALA A 61 -8.185 3.324 4.396 1.00 0.00 O ATOM 585 CB ALA A 61 -6.433 4.217 1.704 1.00 0.00 C ATOM 0 H ALA A 61 -4.384 4.700 2.818 1.00 0.00 H new ATOM 0 HA ALA A 61 -7.111 5.356 3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.443 4.026 1.342 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -6.016 5.077 1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.810 3.342 1.519 1.00 0.00 H new ATOM 591 N ILE A 62 -6.286 2.262 4.112 1.00 0.00 N ATOM 592 CA ILE A 62 -6.799 1.064 4.837 1.00 0.00 C ATOM 593 C ILE A 62 -7.123 1.406 6.295 1.00 0.00 C ATOM 594 O ILE A 62 -8.162 1.042 6.808 1.00 0.00 O ATOM 595 CB ILE A 62 -5.665 0.047 4.764 1.00 0.00 C ATOM 596 CG1 ILE A 62 -5.472 -0.387 3.310 1.00 0.00 C ATOM 597 CG2 ILE A 62 -6.016 -1.172 5.618 1.00 0.00 C ATOM 598 CD1 ILE A 62 -6.237 -1.687 3.063 1.00 0.00 C ATOM 0 H ILE A 62 -5.330 2.185 3.766 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.722 0.685 4.397 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.745 0.497 5.138 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -5.829 0.392 2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -4.412 -0.530 3.099 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.205 -1.899 5.566 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.159 -0.862 6.653 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -6.934 -1.625 5.245 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -6.101 -1.998 2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.859 -2.464 3.728 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.298 -1.528 3.257 1.00 0.00 H new ATOM 610 N GLN A 63 -6.245 2.098 6.969 1.00 0.00 N ATOM 611 CA GLN A 63 -6.520 2.464 8.389 1.00 0.00 C ATOM 612 C GLN A 63 -7.784 3.319 8.479 1.00 0.00 C ATOM 613 O GLN A 63 -8.586 3.165 9.378 1.00 0.00 O ATOM 614 CB GLN A 63 -5.300 3.263 8.840 1.00 0.00 C ATOM 615 CG GLN A 63 -4.068 2.356 8.834 1.00 0.00 C ATOM 616 CD GLN A 63 -2.836 3.168 9.232 1.00 0.00 C ATOM 617 OE1 GLN A 63 -2.867 4.383 9.231 1.00 0.00 O ATOM 618 NE2 GLN A 63 -1.741 2.543 9.571 1.00 0.00 N ATOM 0 H GLN A 63 -5.352 2.425 6.600 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.684 1.587 9.015 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.143 4.113 8.176 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.464 3.665 9.840 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.210 1.527 9.527 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.927 1.923 7.844 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -1.715 1.523 9.572 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -0.911 3.074 9.835 1.00 0.00 H new ATOM 627 N ARG A 64 -7.971 4.219 7.555 1.00 0.00 N ATOM 628 CA ARG A 64 -9.187 5.080 7.593 1.00 0.00 C ATOM 629 C ARG A 64 -10.438 4.233 7.348 1.00 0.00 C ATOM 630 O ARG A 64 -11.391 4.283 8.099 1.00 0.00 O ATOM 631 CB ARG A 64 -8.992 6.088 6.463 1.00 0.00 C ATOM 632 CG ARG A 64 -10.128 7.111 6.494 1.00 0.00 C ATOM 633 CD ARG A 64 -10.002 8.051 5.295 1.00 0.00 C ATOM 634 NE ARG A 64 -8.668 8.692 5.453 1.00 0.00 N ATOM 635 CZ ARG A 64 -7.707 8.411 4.616 1.00 0.00 C ATOM 636 NH1 ARG A 64 -7.942 8.400 3.333 1.00 0.00 N ATOM 637 NH2 ARG A 64 -6.510 8.144 5.063 1.00 0.00 N ATOM 0 H ARG A 64 -7.336 4.396 6.776 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.318 5.571 8.557 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.031 6.591 6.572 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -8.976 5.575 5.502 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -11.091 6.601 6.470 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -10.092 7.682 7.422 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -10.069 7.504 4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -10.800 8.794 5.289 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.505 9.350 6.215 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.877 8.611 2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -7.191 8.180 2.679 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -6.326 8.155 6.066 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -5.759 7.924 4.409 1.00 0.00 H new ATOM 651 N LYS A 65 -10.441 3.455 6.300 1.00 0.00 N ATOM 652 CA LYS A 65 -11.618 2.584 6.023 1.00 0.00 C ATOM 653 C LYS A 65 -11.885 1.665 7.217 1.00 0.00 C ATOM 654 O LYS A 65 -12.995 1.570 7.704 1.00 0.00 O ATOM 655 CB LYS A 65 -11.228 1.774 4.786 1.00 0.00 C ATOM 656 CG LYS A 65 -11.110 2.714 3.584 1.00 0.00 C ATOM 657 CD LYS A 65 -10.807 1.903 2.322 1.00 0.00 C ATOM 658 CE LYS A 65 -10.563 2.858 1.151 1.00 0.00 C ATOM 659 NZ LYS A 65 -9.285 2.399 0.539 1.00 0.00 N ATOM 0 H LYS A 65 -9.680 3.385 5.624 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.531 3.156 5.858 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -10.281 1.262 4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -11.976 1.005 4.590 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -12.037 3.273 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.319 3.444 3.757 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -9.931 1.275 2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -11.640 1.237 2.095 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.381 2.818 0.432 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.489 3.890 1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.945 3.115 -0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.573 2.260 1.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.443 1.501 0.039 1.00 0.00 H new ATOM 673 N ARG A 66 -10.876 0.990 7.699 1.00 0.00 N ATOM 674 CA ARG A 66 -11.067 0.109 8.887 1.00 0.00 C ATOM 675 C ARG A 66 -11.607 0.933 10.061 1.00 0.00 C ATOM 676 O ARG A 66 -12.448 0.484 10.814 1.00 0.00 O ATOM 677 CB ARG A 66 -9.675 -0.440 9.205 1.00 0.00 C ATOM 678 CG ARG A 66 -9.234 -1.387 8.086 1.00 0.00 C ATOM 679 CD ARG A 66 -7.813 -1.886 8.364 1.00 0.00 C ATOM 680 NE ARG A 66 -7.944 -2.803 9.531 1.00 0.00 N ATOM 681 CZ ARG A 66 -6.879 -3.329 10.073 1.00 0.00 C ATOM 682 NH1 ARG A 66 -5.806 -2.605 10.243 1.00 0.00 N ATOM 683 NH2 ARG A 66 -6.886 -4.580 10.443 1.00 0.00 N ATOM 0 H ARG A 66 -9.929 1.011 7.322 1.00 0.00 H new ATOM 0 HA ARG A 66 -11.782 -0.693 8.702 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.963 0.379 9.305 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -9.689 -0.968 10.159 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -9.920 -2.231 8.019 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -9.268 -0.872 7.126 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.402 -2.406 7.499 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -7.141 -1.057 8.587 1.00 0.00 H new ATOM 0 HE ARG A 66 -8.867 -3.020 9.907 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -5.799 -1.627 9.952 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.975 -3.017 10.667 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -7.723 -5.147 10.309 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -6.054 -4.991 10.866 1.00 0.00 H new ATOM 697 N GLN A 67 -11.130 2.140 10.216 1.00 0.00 N ATOM 698 CA GLN A 67 -11.617 2.999 11.335 1.00 0.00 C ATOM 699 C GLN A 67 -11.302 4.468 11.038 1.00 0.00 C ATOM 700 O GLN A 67 -10.264 4.793 10.497 1.00 0.00 O ATOM 701 CB GLN A 67 -10.845 2.524 12.568 1.00 0.00 C ATOM 702 CG GLN A 67 -11.365 3.254 13.808 1.00 0.00 C ATOM 703 CD GLN A 67 -10.624 2.749 15.048 1.00 0.00 C ATOM 704 OE1 GLN A 67 -9.879 1.792 14.975 1.00 0.00 O ATOM 705 NE2 GLN A 67 -10.797 3.357 16.190 1.00 0.00 N ATOM 0 H GLN A 67 -10.425 2.568 9.616 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.695 2.923 11.479 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -10.962 1.447 12.691 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -9.780 2.716 12.440 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -11.220 4.329 13.698 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -12.436 3.087 13.919 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -11.423 4.160 16.250 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -10.307 3.029 17.022 1.00 0.00 H new ATOM 714 N ALA A 68 -12.192 5.357 11.380 1.00 0.00 N ATOM 715 CA ALA A 68 -11.940 6.801 11.109 1.00 0.00 C ATOM 716 C ALA A 68 -11.111 7.421 12.236 1.00 0.00 C ATOM 717 O ALA A 68 -9.957 7.757 12.058 1.00 0.00 O ATOM 718 CB ALA A 68 -13.328 7.438 11.052 1.00 0.00 C ATOM 0 H ALA A 68 -13.081 5.148 11.834 1.00 0.00 H new ATOM 0 HA ALA A 68 -11.379 6.955 10.187 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -13.231 8.506 10.855 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -13.909 6.974 10.255 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.836 7.289 12.005 1.00 0.00 H new ATOM 724 N ASP A 69 -11.688 7.573 13.397 1.00 0.00 N ATOM 725 CA ASP A 69 -10.929 8.170 14.534 1.00 0.00 C ATOM 726 C ASP A 69 -11.686 7.950 15.846 1.00 0.00 C ATOM 727 O ASP A 69 -12.852 7.610 15.853 1.00 0.00 O ATOM 728 CB ASP A 69 -10.840 9.662 14.210 1.00 0.00 C ATOM 729 CG ASP A 69 -12.246 10.221 13.982 1.00 0.00 C ATOM 730 OD1 ASP A 69 -13.197 9.500 14.238 1.00 0.00 O ATOM 731 OD2 ASP A 69 -12.347 11.360 13.557 1.00 0.00 O ATOM 0 H ASP A 69 -12.651 7.310 13.608 1.00 0.00 H new ATOM 0 HA ASP A 69 -9.944 7.720 14.656 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -10.354 10.194 15.028 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -10.228 9.816 13.321 1.00 0.00 H new TER 736 ASP A 69