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 33:sc= 0.803 USER MOD Single : A 37 SER OG : rot -97:sc= 0.65 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 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 107:sc= 1.11 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.33) USER MOD Single : A 65 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0458) USER MOD Single : A 67 GLN : amide:sc= -0.0468 K(o=-0.047,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -15.646 -2.673 7.936 1.00 0.00 N ATOM 2 CA THR A 24 -14.282 -3.268 8.008 1.00 0.00 C ATOM 3 C THR A 24 -13.831 -3.714 6.614 1.00 0.00 C ATOM 4 O THR A 24 -14.226 -4.761 6.141 1.00 0.00 O ATOM 5 CB THR A 24 -14.425 -4.473 8.940 1.00 0.00 C ATOM 6 OG1 THR A 24 -15.323 -4.149 9.992 1.00 0.00 O ATOM 7 CG2 THR A 24 -13.058 -4.834 9.523 1.00 0.00 C ATOM 0 HA THR A 24 -13.537 -2.560 8.372 1.00 0.00 H new ATOM 0 HB THR A 24 -14.813 -5.324 8.380 1.00 0.00 H new ATOM 0 HG1 THR A 24 -16.009 -3.534 9.659 1.00 0.00 H new ATOM 0 HG21 THR A 24 -13.161 -5.692 10.187 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.371 -5.081 8.714 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.667 -3.986 10.085 1.00 0.00 H new ATOM 15 N PRO A 25 -13.018 -2.900 6.002 1.00 0.00 N ATOM 16 CA PRO A 25 -12.537 -3.192 4.629 1.00 0.00 C ATOM 17 C PRO A 25 -11.422 -4.240 4.664 1.00 0.00 C ATOM 18 O PRO A 25 -10.295 -3.975 4.296 1.00 0.00 O ATOM 19 CB PRO A 25 -12.011 -1.846 4.140 1.00 0.00 C ATOM 20 CG PRO A 25 -11.617 -1.109 5.380 1.00 0.00 C ATOM 21 CD PRO A 25 -12.477 -1.635 6.500 1.00 0.00 C ATOM 0 HA PRO A 25 -13.312 -3.600 3.980 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.160 -1.975 3.471 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.775 -1.302 3.584 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.561 -1.263 5.600 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.763 -0.036 5.253 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.893 -1.786 7.408 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -13.275 -0.935 6.747 1.00 0.00 H new ATOM 29 N VAL A 26 -11.731 -5.430 5.104 1.00 0.00 N ATOM 30 CA VAL A 26 -10.699 -6.506 5.139 1.00 0.00 C ATOM 31 C VAL A 26 -10.342 -6.947 3.717 1.00 0.00 C ATOM 32 O VAL A 26 -9.215 -7.301 3.432 1.00 0.00 O ATOM 33 CB VAL A 26 -11.355 -7.652 5.909 1.00 0.00 C ATOM 34 CG1 VAL A 26 -11.896 -7.131 7.242 1.00 0.00 C ATOM 35 CG2 VAL A 26 -12.507 -8.225 5.079 1.00 0.00 C ATOM 0 H VAL A 26 -12.654 -5.704 5.441 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.772 -6.176 5.607 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.618 -8.432 6.099 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -12.363 -7.949 7.790 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.076 -6.721 7.832 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -12.634 -6.351 7.055 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.977 -9.043 5.625 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -13.243 -7.444 4.890 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.122 -8.597 4.130 1.00 0.00 H new ATOM 45 N LEU A 27 -11.292 -6.927 2.824 1.00 0.00 N ATOM 46 CA LEU A 27 -11.008 -7.341 1.419 1.00 0.00 C ATOM 47 C LEU A 27 -9.943 -6.429 0.804 1.00 0.00 C ATOM 48 O LEU A 27 -9.127 -6.855 0.011 1.00 0.00 O ATOM 49 CB LEU A 27 -12.337 -7.179 0.683 1.00 0.00 C ATOM 50 CG LEU A 27 -12.431 -8.214 -0.438 1.00 0.00 C ATOM 51 CD1 LEU A 27 -11.145 -8.189 -1.266 1.00 0.00 C ATOM 52 CD2 LEU A 27 -12.618 -9.606 0.171 1.00 0.00 C ATOM 0 H LEU A 27 -12.254 -6.642 3.006 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.628 -8.361 1.358 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.167 -7.304 1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -12.416 -6.173 0.271 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.280 -7.979 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.212 -8.927 -2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.010 -7.198 -1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.295 -8.424 -0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -12.685 -10.346 -0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.768 -9.840 0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.534 -9.625 0.762 1.00 0.00 H new ATOM 64 N VAL A 28 -9.952 -5.176 1.161 1.00 0.00 N ATOM 65 CA VAL A 28 -8.962 -4.224 0.586 1.00 0.00 C ATOM 66 C VAL A 28 -7.534 -4.682 0.897 1.00 0.00 C ATOM 67 O VAL A 28 -6.652 -4.602 0.066 1.00 0.00 O ATOM 68 CB VAL A 28 -9.264 -2.893 1.271 1.00 0.00 C ATOM 69 CG1 VAL A 28 -8.181 -1.871 0.918 1.00 0.00 C ATOM 70 CG2 VAL A 28 -10.625 -2.379 0.795 1.00 0.00 C ATOM 0 H VAL A 28 -10.606 -4.768 1.830 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.035 -4.154 -0.499 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.282 -3.037 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.401 -0.923 1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.211 -2.238 1.255 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.158 -1.723 -0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.845 -1.429 1.281 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -10.603 -2.237 -0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.397 -3.105 1.050 1.00 0.00 H new ATOM 80 N ILE A 29 -7.300 -5.159 2.089 1.00 0.00 N ATOM 81 CA ILE A 29 -5.928 -5.625 2.450 1.00 0.00 C ATOM 82 C ILE A 29 -5.542 -6.844 1.607 1.00 0.00 C ATOM 83 O ILE A 29 -4.409 -6.992 1.197 1.00 0.00 O ATOM 84 CB ILE A 29 -6.017 -6.001 3.927 1.00 0.00 C ATOM 85 CG1 ILE A 29 -6.376 -4.759 4.747 1.00 0.00 C ATOM 86 CG2 ILE A 29 -4.668 -6.547 4.397 1.00 0.00 C ATOM 87 CD1 ILE A 29 -6.620 -5.161 6.203 1.00 0.00 C ATOM 0 H ILE A 29 -7.997 -5.247 2.828 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.171 -4.863 2.267 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.785 -6.763 4.062 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.570 -4.028 4.691 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.267 -4.284 4.336 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.732 -6.815 5.452 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.409 -7.430 3.813 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.900 -5.785 4.262 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.876 -4.277 6.787 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.441 -5.877 6.250 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.718 -5.617 6.611 1.00 0.00 H new ATOM 99 N LEU A 30 -6.476 -7.717 1.352 1.00 0.00 N ATOM 100 CA LEU A 30 -6.163 -8.931 0.544 1.00 0.00 C ATOM 101 C LEU A 30 -5.680 -8.533 -0.855 1.00 0.00 C ATOM 102 O LEU A 30 -4.728 -9.082 -1.373 1.00 0.00 O ATOM 103 CB LEU A 30 -7.485 -9.693 0.457 1.00 0.00 C ATOM 104 CG LEU A 30 -7.268 -11.010 -0.286 1.00 0.00 C ATOM 105 CD1 LEU A 30 -6.492 -11.978 0.609 1.00 0.00 C ATOM 106 CD2 LEU A 30 -8.626 -11.620 -0.640 1.00 0.00 C ATOM 0 H LEU A 30 -7.443 -7.643 1.668 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.370 -9.531 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.871 -9.887 1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -8.231 -9.090 -0.061 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.701 -10.826 -1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.337 -12.918 0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.526 -11.542 0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.059 -12.165 1.521 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.475 -12.560 -1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.191 -11.805 0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.180 -10.930 -1.276 1.00 0.00 H new ATOM 118 N LEU A 31 -6.330 -7.584 -1.469 1.00 0.00 N ATOM 119 CA LEU A 31 -5.900 -7.143 -2.828 1.00 0.00 C ATOM 120 C LEU A 31 -4.495 -6.541 -2.774 1.00 0.00 C ATOM 121 O LEU A 31 -3.665 -6.799 -3.623 1.00 0.00 O ATOM 122 CB LEU A 31 -6.925 -6.087 -3.241 1.00 0.00 C ATOM 123 CG LEU A 31 -6.626 -5.621 -4.667 1.00 0.00 C ATOM 124 CD1 LEU A 31 -7.007 -6.724 -5.656 1.00 0.00 C ATOM 125 CD2 LEU A 31 -7.439 -4.362 -4.970 1.00 0.00 C ATOM 0 H LEU A 31 -7.140 -7.094 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.858 -7.970 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.932 -6.500 -3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.889 -5.241 -2.555 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.563 -5.401 -4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.794 -6.391 -6.672 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.429 -7.622 -5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.070 -6.945 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.228 -4.028 -5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.502 -4.584 -4.875 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.168 -3.576 -4.266 1.00 0.00 H new ATOM 137 N GLY A 32 -4.217 -5.741 -1.780 1.00 0.00 N ATOM 138 CA GLY A 32 -2.862 -5.129 -1.674 1.00 0.00 C ATOM 139 C GLY A 32 -1.823 -6.226 -1.441 1.00 0.00 C ATOM 140 O GLY A 32 -0.731 -6.184 -1.972 1.00 0.00 O ATOM 0 H GLY A 32 -4.869 -5.485 -1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.628 -4.579 -2.585 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.839 -4.411 -0.854 1.00 0.00 H new ATOM 144 N VAL A 33 -2.156 -7.209 -0.650 1.00 0.00 N ATOM 145 CA VAL A 33 -1.188 -8.307 -0.370 1.00 0.00 C ATOM 146 C VAL A 33 -0.771 -8.994 -1.674 1.00 0.00 C ATOM 147 O VAL A 33 0.391 -9.268 -1.900 1.00 0.00 O ATOM 148 CB VAL A 33 -1.951 -9.284 0.525 1.00 0.00 C ATOM 149 CG1 VAL A 33 -1.125 -10.557 0.719 1.00 0.00 C ATOM 150 CG2 VAL A 33 -2.211 -8.633 1.885 1.00 0.00 C ATOM 0 H VAL A 33 -3.059 -7.299 -0.184 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.276 -7.942 0.102 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.901 -9.538 0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.671 -11.251 1.357 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.941 -11.022 -0.249 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.173 -10.305 1.187 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.755 -9.329 2.524 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.261 -8.377 2.354 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.803 -7.728 1.748 1.00 0.00 H new ATOM 160 N VAL A 34 -1.716 -9.280 -2.526 1.00 0.00 N ATOM 161 CA VAL A 34 -1.384 -9.939 -3.822 1.00 0.00 C ATOM 162 C VAL A 34 -0.429 -9.069 -4.645 1.00 0.00 C ATOM 163 O VAL A 34 0.494 -9.561 -5.265 1.00 0.00 O ATOM 164 CB VAL A 34 -2.726 -10.086 -4.538 1.00 0.00 C ATOM 165 CG1 VAL A 34 -2.494 -10.582 -5.967 1.00 0.00 C ATOM 166 CG2 VAL A 34 -3.596 -11.093 -3.784 1.00 0.00 C ATOM 0 H VAL A 34 -2.707 -9.086 -2.381 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.884 -10.897 -3.679 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.229 -9.119 -4.568 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.452 -10.686 -6.476 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.874 -9.865 -6.505 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.991 -11.548 -5.939 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.554 -11.199 -4.293 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.092 -12.059 -3.754 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.763 -10.739 -2.767 1.00 0.00 H new ATOM 176 N GLY A 35 -0.644 -7.782 -4.662 1.00 0.00 N ATOM 177 CA GLY A 35 0.256 -6.890 -5.447 1.00 0.00 C ATOM 178 C GLY A 35 1.694 -7.022 -4.938 1.00 0.00 C ATOM 179 O GLY A 35 2.635 -7.037 -5.706 1.00 0.00 O ATOM 0 H GLY A 35 -1.402 -7.311 -4.168 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.210 -7.152 -6.504 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.076 -5.856 -5.360 1.00 0.00 H new ATOM 183 N LEU A 36 1.875 -7.116 -3.648 1.00 0.00 N ATOM 184 CA LEU A 36 3.256 -7.247 -3.096 1.00 0.00 C ATOM 185 C LEU A 36 3.931 -8.515 -3.631 1.00 0.00 C ATOM 186 O LEU A 36 5.113 -8.529 -3.913 1.00 0.00 O ATOM 187 CB LEU A 36 3.069 -7.342 -1.581 1.00 0.00 C ATOM 188 CG LEU A 36 2.430 -6.054 -1.060 1.00 0.00 C ATOM 189 CD1 LEU A 36 2.322 -6.120 0.464 1.00 0.00 C ATOM 190 CD2 LEU A 36 3.298 -4.858 -1.457 1.00 0.00 C ATOM 0 H LEU A 36 1.128 -7.108 -2.953 1.00 0.00 H new ATOM 0 HA LEU A 36 3.891 -6.408 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.439 -8.197 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.031 -7.505 -1.095 1.00 0.00 H new ATOM 0 HG LEU A 36 1.435 -5.941 -1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.867 -5.202 0.837 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.705 -6.973 0.748 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.317 -6.232 0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.843 -3.939 -1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.292 -4.971 -1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.377 -4.811 -2.543 1.00 0.00 H new ATOM 202 N SER A 37 3.190 -9.580 -3.764 1.00 0.00 N ATOM 203 CA SER A 37 3.788 -10.850 -4.269 1.00 0.00 C ATOM 204 C SER A 37 4.414 -10.644 -5.654 1.00 0.00 C ATOM 205 O SER A 37 5.528 -11.060 -5.909 1.00 0.00 O ATOM 206 CB SER A 37 2.613 -11.825 -4.351 1.00 0.00 C ATOM 207 OG SER A 37 1.881 -11.583 -5.545 1.00 0.00 O ATOM 0 H SER A 37 2.195 -9.627 -3.545 1.00 0.00 H new ATOM 0 HA SER A 37 4.585 -11.215 -3.621 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.977 -12.852 -4.336 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.965 -11.704 -3.483 1.00 0.00 H new ATOM 0 HG SER A 37 1.116 -11.004 -5.348 1.00 0.00 H new ATOM 213 N ALA A 38 3.709 -10.011 -6.551 1.00 0.00 N ATOM 214 CA ALA A 38 4.286 -9.749 -7.902 1.00 0.00 C ATOM 215 C ALA A 38 5.624 -9.014 -7.778 1.00 0.00 C ATOM 216 O ALA A 38 6.521 -9.198 -8.576 1.00 0.00 O ATOM 217 CB ALA A 38 3.256 -8.868 -8.609 1.00 0.00 C ATOM 0 H ALA A 38 2.760 -9.664 -6.408 1.00 0.00 H new ATOM 0 HA ALA A 38 4.482 -10.671 -8.450 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.608 -8.631 -9.613 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.306 -9.399 -8.674 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.118 -7.945 -8.045 1.00 0.00 H new ATOM 223 N LEU A 39 5.760 -8.179 -6.786 1.00 0.00 N ATOM 224 CA LEU A 39 7.037 -7.427 -6.612 1.00 0.00 C ATOM 225 C LEU A 39 7.822 -7.970 -5.414 1.00 0.00 C ATOM 226 O LEU A 39 7.444 -7.781 -4.275 1.00 0.00 O ATOM 227 CB LEU A 39 6.607 -5.981 -6.361 1.00 0.00 C ATOM 228 CG LEU A 39 6.525 -5.239 -7.693 1.00 0.00 C ATOM 229 CD1 LEU A 39 7.936 -4.937 -8.199 1.00 0.00 C ATOM 230 CD2 LEU A 39 5.791 -6.110 -8.714 1.00 0.00 C ATOM 0 H LEU A 39 5.043 -7.984 -6.087 1.00 0.00 H new ATOM 0 HA LEU A 39 7.690 -7.518 -7.480 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.639 -5.959 -5.860 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.320 -5.487 -5.700 1.00 0.00 H new ATOM 0 HG LEU A 39 5.983 -4.303 -7.556 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.876 -4.407 -9.150 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.459 -4.317 -7.471 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.480 -5.871 -8.338 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.731 -5.583 -9.666 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.333 -7.045 -8.851 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.785 -6.324 -8.354 1.00 0.00 H new ATOM 242 N THR A 40 8.907 -8.651 -5.662 1.00 0.00 N ATOM 243 CA THR A 40 9.708 -9.215 -4.537 1.00 0.00 C ATOM 244 C THR A 40 11.199 -9.225 -4.886 1.00 0.00 C ATOM 245 O THR A 40 11.916 -10.149 -4.555 1.00 0.00 O ATOM 246 CB THR A 40 9.186 -10.644 -4.364 1.00 0.00 C ATOM 247 OG1 THR A 40 9.198 -11.308 -5.621 1.00 0.00 O ATOM 248 CG2 THR A 40 7.759 -10.602 -3.818 1.00 0.00 C ATOM 0 H THR A 40 9.274 -8.842 -6.594 1.00 0.00 H new ATOM 0 HA THR A 40 9.608 -8.626 -3.625 1.00 0.00 H new ATOM 0 HB THR A 40 9.825 -11.184 -3.665 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.866 -12.223 -5.511 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.387 -11.619 -3.695 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.753 -10.094 -2.854 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.118 -10.063 -4.516 1.00 0.00 H new ATOM 256 N GLY A 41 11.675 -8.210 -5.553 1.00 0.00 N ATOM 257 CA GLY A 41 13.115 -8.185 -5.942 1.00 0.00 C ATOM 258 C GLY A 41 13.871 -7.189 -5.062 1.00 0.00 C ATOM 259 O GLY A 41 13.559 -7.011 -3.902 1.00 0.00 O ATOM 0 H GLY A 41 11.131 -7.398 -5.845 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.547 -9.180 -5.836 1.00 0.00 H new ATOM 0 HA3 GLY A 41 13.213 -7.905 -6.991 1.00 0.00 H new ATOM 263 N TYR A 42 14.865 -6.538 -5.604 1.00 0.00 N ATOM 264 CA TYR A 42 15.650 -5.561 -4.793 1.00 0.00 C ATOM 265 C TYR A 42 15.807 -4.238 -5.550 1.00 0.00 C ATOM 266 O TYR A 42 16.048 -4.217 -6.741 1.00 0.00 O ATOM 267 CB TYR A 42 17.014 -6.221 -4.589 1.00 0.00 C ATOM 268 CG TYR A 42 16.832 -7.543 -3.881 1.00 0.00 C ATOM 269 CD1 TYR A 42 16.675 -7.577 -2.490 1.00 0.00 C ATOM 270 CD2 TYR A 42 16.819 -8.735 -4.615 1.00 0.00 C ATOM 271 CE1 TYR A 42 16.506 -8.803 -1.834 1.00 0.00 C ATOM 272 CE2 TYR A 42 16.652 -9.960 -3.959 1.00 0.00 C ATOM 273 CZ TYR A 42 16.493 -9.995 -2.568 1.00 0.00 C ATOM 274 OH TYR A 42 16.328 -11.202 -1.921 1.00 0.00 O ATOM 0 H TYR A 42 15.168 -6.640 -6.573 1.00 0.00 H new ATOM 0 HA TYR A 42 15.160 -5.328 -3.848 1.00 0.00 H new ATOM 0 HB2 TYR A 42 17.503 -6.376 -5.551 1.00 0.00 H new ATOM 0 HB3 TYR A 42 17.662 -5.569 -4.003 1.00 0.00 H new ATOM 0 HD1 TYR A 42 16.684 -6.658 -1.923 1.00 0.00 H new ATOM 0 HD2 TYR A 42 16.938 -8.709 -5.688 1.00 0.00 H new ATOM 0 HE1 TYR A 42 16.386 -8.829 -0.761 1.00 0.00 H new ATOM 0 HE2 TYR A 42 16.646 -10.879 -4.526 1.00 0.00 H new ATOM 0 HH TYR A 42 16.342 -11.930 -2.577 1.00 0.00 H new ATOM 284 N LEU A 43 15.677 -3.135 -4.864 1.00 0.00 N ATOM 285 CA LEU A 43 15.801 -1.812 -5.542 1.00 0.00 C ATOM 286 C LEU A 43 15.705 -0.684 -4.510 1.00 0.00 C ATOM 287 O LEU A 43 14.951 -0.762 -3.561 1.00 0.00 O ATOM 288 CB LEU A 43 14.619 -1.750 -6.512 1.00 0.00 C ATOM 289 CG LEU A 43 14.687 -0.454 -7.321 1.00 0.00 C ATOM 290 CD1 LEU A 43 15.821 -0.548 -8.343 1.00 0.00 C ATOM 291 CD2 LEU A 43 13.360 -0.241 -8.052 1.00 0.00 C ATOM 0 H LEU A 43 15.490 -3.092 -3.862 1.00 0.00 H new ATOM 0 HA LEU A 43 16.755 -1.698 -6.056 1.00 0.00 H new ATOM 0 HB2 LEU A 43 14.639 -2.610 -7.181 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.680 -1.798 -5.961 1.00 0.00 H new ATOM 0 HG LEU A 43 14.873 0.384 -6.649 1.00 0.00 H new ATOM 0 HD11 LEU A 43 15.869 0.376 -8.919 1.00 0.00 H new ATOM 0 HD12 LEU A 43 16.767 -0.701 -7.824 1.00 0.00 H new ATOM 0 HD13 LEU A 43 15.636 -1.386 -9.015 1.00 0.00 H new ATOM 0 HD21 LEU A 43 13.407 0.682 -8.629 1.00 0.00 H new ATOM 0 HD22 LEU A 43 13.176 -1.080 -8.723 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.551 -0.174 -7.325 1.00 0.00 H new ATOM 303 N ASP A 44 16.462 0.365 -4.687 1.00 0.00 N ATOM 304 CA ASP A 44 16.377 1.513 -3.738 1.00 0.00 C ATOM 305 C ASP A 44 15.626 2.682 -4.383 1.00 0.00 C ATOM 306 O ASP A 44 15.433 2.722 -5.581 1.00 0.00 O ATOM 307 CB ASP A 44 17.830 1.899 -3.456 1.00 0.00 C ATOM 308 CG ASP A 44 18.521 0.768 -2.693 1.00 0.00 C ATOM 309 OD1 ASP A 44 17.827 -0.132 -2.249 1.00 0.00 O ATOM 310 OD2 ASP A 44 19.734 0.820 -2.566 1.00 0.00 O ATOM 0 H ASP A 44 17.134 0.477 -5.446 1.00 0.00 H new ATOM 0 HA ASP A 44 15.837 1.256 -2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 44 18.354 2.093 -4.392 1.00 0.00 H new ATOM 0 HB3 ASP A 44 17.866 2.820 -2.874 1.00 0.00 H new ATOM 315 N TYR A 45 15.201 3.632 -3.597 1.00 0.00 N ATOM 316 CA TYR A 45 14.449 4.788 -4.165 1.00 0.00 C ATOM 317 C TYR A 45 15.293 5.497 -5.227 1.00 0.00 C ATOM 318 O TYR A 45 16.487 5.658 -5.078 1.00 0.00 O ATOM 319 CB TYR A 45 14.192 5.715 -2.975 1.00 0.00 C ATOM 320 CG TYR A 45 13.409 4.972 -1.920 1.00 0.00 C ATOM 321 CD1 TYR A 45 12.057 4.675 -2.131 1.00 0.00 C ATOM 322 CD2 TYR A 45 14.034 4.580 -0.731 1.00 0.00 C ATOM 323 CE1 TYR A 45 11.330 3.987 -1.152 1.00 0.00 C ATOM 324 CE2 TYR A 45 13.308 3.892 0.248 1.00 0.00 C ATOM 325 CZ TYR A 45 11.956 3.594 0.038 1.00 0.00 C ATOM 326 OH TYR A 45 11.240 2.915 1.002 1.00 0.00 O ATOM 0 H TYR A 45 15.341 3.659 -2.587 1.00 0.00 H new ATOM 0 HA TYR A 45 13.522 4.481 -4.650 1.00 0.00 H new ATOM 0 HB2 TYR A 45 15.138 6.065 -2.562 1.00 0.00 H new ATOM 0 HB3 TYR A 45 13.640 6.597 -3.300 1.00 0.00 H new ATOM 0 HD1 TYR A 45 11.575 4.977 -3.049 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.077 4.808 -0.569 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.287 3.759 -1.314 1.00 0.00 H new ATOM 0 HE2 TYR A 45 13.791 3.591 1.166 1.00 0.00 H new ATOM 0 HH TYR A 45 11.824 2.716 1.764 1.00 0.00 H new ATOM 336 N VAL A 46 14.681 5.923 -6.297 1.00 0.00 N ATOM 337 CA VAL A 46 15.451 6.618 -7.370 1.00 0.00 C ATOM 338 C VAL A 46 15.172 8.122 -7.330 1.00 0.00 C ATOM 339 O VAL A 46 15.160 8.734 -6.280 1.00 0.00 O ATOM 340 CB VAL A 46 14.943 6.012 -8.677 1.00 0.00 C ATOM 341 CG1 VAL A 46 15.135 4.495 -8.646 1.00 0.00 C ATOM 342 CG2 VAL A 46 13.455 6.334 -8.842 1.00 0.00 C ATOM 0 H VAL A 46 13.682 5.821 -6.476 1.00 0.00 H new ATOM 0 HA VAL A 46 16.528 6.492 -7.255 1.00 0.00 H new ATOM 0 HB VAL A 46 15.502 6.431 -9.513 1.00 0.00 H new ATOM 0 HG11 VAL A 46 14.772 4.063 -9.579 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.194 4.265 -8.527 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.576 4.075 -7.810 1.00 0.00 H new ATOM 0 HG21 VAL A 46 13.091 5.902 -9.774 1.00 0.00 H new ATOM 0 HG22 VAL A 46 12.897 5.914 -8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 46 13.317 7.415 -8.864 1.00 0.00 H new ATOM 352 N LEU A 47 14.948 8.724 -8.466 1.00 0.00 N ATOM 353 CA LEU A 47 14.672 10.188 -8.493 1.00 0.00 C ATOM 354 C LEU A 47 13.421 10.507 -7.670 1.00 0.00 C ATOM 355 O LEU A 47 13.323 11.546 -7.048 1.00 0.00 O ATOM 356 CB LEU A 47 14.437 10.522 -9.966 1.00 0.00 C ATOM 357 CG LEU A 47 14.255 12.032 -10.128 1.00 0.00 C ATOM 358 CD1 LEU A 47 15.603 12.729 -9.935 1.00 0.00 C ATOM 359 CD2 LEU A 47 13.724 12.333 -11.531 1.00 0.00 C ATOM 0 H LEU A 47 14.944 8.265 -9.377 1.00 0.00 H new ATOM 0 HA LEU A 47 15.491 10.768 -8.068 1.00 0.00 H new ATOM 0 HB2 LEU A 47 15.281 10.181 -10.566 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.554 9.998 -10.332 1.00 0.00 H new ATOM 0 HG LEU A 47 13.546 12.396 -9.384 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.476 13.805 -10.050 1.00 0.00 H new ATOM 0 HD12 LEU A 47 15.985 12.513 -8.937 1.00 0.00 H new ATOM 0 HD13 LEU A 47 16.311 12.366 -10.680 1.00 0.00 H new ATOM 0 HD21 LEU A 47 13.594 13.409 -11.648 1.00 0.00 H new ATOM 0 HD22 LEU A 47 14.434 11.971 -12.274 1.00 0.00 H new ATOM 0 HD23 LEU A 47 12.765 11.834 -11.672 1.00 0.00 H new ATOM 371 N LEU A 48 12.460 9.622 -7.667 1.00 0.00 N ATOM 372 CA LEU A 48 11.221 9.870 -6.877 1.00 0.00 C ATOM 373 C LEU A 48 10.687 8.564 -6.285 1.00 0.00 C ATOM 374 O LEU A 48 10.588 7.567 -6.974 1.00 0.00 O ATOM 375 CB LEU A 48 10.223 10.447 -7.883 1.00 0.00 C ATOM 376 CG LEU A 48 9.033 11.051 -7.135 1.00 0.00 C ATOM 377 CD1 LEU A 48 9.424 12.418 -6.571 1.00 0.00 C ATOM 378 CD2 LEU A 48 7.857 11.217 -8.101 1.00 0.00 C ATOM 0 H LEU A 48 12.480 8.739 -8.177 1.00 0.00 H new ATOM 0 HA LEU A 48 11.399 10.543 -6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.706 11.209 -8.494 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.881 9.665 -8.561 1.00 0.00 H new ATOM 0 HG LEU A 48 8.744 10.390 -6.318 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.576 12.848 -6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.263 12.302 -5.885 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.712 13.080 -7.388 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.008 11.647 -7.570 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.147 11.878 -8.917 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.577 10.244 -8.504 1.00 0.00 H new ATOM 390 N PRO A 49 10.349 8.614 -5.025 1.00 0.00 N ATOM 391 CA PRO A 49 9.827 7.413 -4.328 1.00 0.00 C ATOM 392 C PRO A 49 8.368 7.167 -4.721 1.00 0.00 C ATOM 393 O PRO A 49 7.497 7.072 -3.881 1.00 0.00 O ATOM 394 CB PRO A 49 9.945 7.779 -2.850 1.00 0.00 C ATOM 395 CG PRO A 49 9.864 9.271 -2.819 1.00 0.00 C ATOM 396 CD PRO A 49 10.429 9.762 -4.125 1.00 0.00 C ATOM 0 HA PRO A 49 10.366 6.499 -4.576 1.00 0.00 H new ATOM 0 HB2 PRO A 49 9.144 7.327 -2.265 1.00 0.00 H new ATOM 0 HB3 PRO A 49 10.886 7.425 -2.429 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.832 9.600 -2.696 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.429 9.672 -1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.857 10.606 -4.510 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.458 10.101 -4.008 1.00 0.00 H new ATOM 404 N ALA A 50 8.098 7.060 -5.995 1.00 0.00 N ATOM 405 CA ALA A 50 6.696 6.814 -6.444 1.00 0.00 C ATOM 406 C ALA A 50 6.114 5.599 -5.716 1.00 0.00 C ATOM 407 O ALA A 50 4.979 5.608 -5.281 1.00 0.00 O ATOM 408 CB ALA A 50 6.803 6.537 -7.944 1.00 0.00 C ATOM 0 H ALA A 50 8.787 7.132 -6.744 1.00 0.00 H new ATOM 0 HA ALA A 50 6.040 7.658 -6.231 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.810 6.346 -8.350 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.239 7.402 -8.444 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.437 5.665 -8.109 1.00 0.00 H new ATOM 414 N LEU A 51 6.883 4.551 -5.583 1.00 0.00 N ATOM 415 CA LEU A 51 6.375 3.333 -4.882 1.00 0.00 C ATOM 416 C LEU A 51 6.162 3.627 -3.394 1.00 0.00 C ATOM 417 O LEU A 51 5.125 3.329 -2.836 1.00 0.00 O ATOM 418 CB LEU A 51 7.472 2.283 -5.071 1.00 0.00 C ATOM 419 CG LEU A 51 6.958 0.915 -4.615 1.00 0.00 C ATOM 420 CD1 LEU A 51 7.723 -0.191 -5.347 1.00 0.00 C ATOM 421 CD2 LEU A 51 7.171 0.765 -3.108 1.00 0.00 C ATOM 0 H LEU A 51 7.840 4.485 -5.929 1.00 0.00 H new ATOM 0 HA LEU A 51 5.416 2.998 -5.278 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.771 2.240 -6.118 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.357 2.560 -4.498 1.00 0.00 H new ATOM 0 HG LEU A 51 5.895 0.835 -4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.356 -1.164 -5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.573 -0.088 -6.422 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.786 -0.110 -5.120 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.805 -0.209 -2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.234 0.847 -2.881 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.626 1.550 -2.584 1.00 0.00 H new ATOM 433 N ALA A 52 7.137 4.207 -2.750 1.00 0.00 N ATOM 434 CA ALA A 52 6.983 4.534 -1.303 1.00 0.00 C ATOM 435 C ALA A 52 5.736 5.394 -1.081 1.00 0.00 C ATOM 436 O ALA A 52 4.969 5.167 -0.166 1.00 0.00 O ATOM 437 CB ALA A 52 8.245 5.318 -0.942 1.00 0.00 C ATOM 0 H ALA A 52 8.033 4.469 -3.162 1.00 0.00 H new ATOM 0 HA ALA A 52 6.864 3.642 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.211 5.598 0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.123 4.698 -1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.302 6.218 -1.555 1.00 0.00 H new ATOM 443 N ILE A 53 5.528 6.380 -1.910 1.00 0.00 N ATOM 444 CA ILE A 53 4.317 7.239 -1.761 1.00 0.00 C ATOM 445 C ILE A 53 3.050 6.418 -2.016 1.00 0.00 C ATOM 446 O ILE A 53 2.074 6.528 -1.300 1.00 0.00 O ATOM 447 CB ILE A 53 4.472 8.328 -2.823 1.00 0.00 C ATOM 448 CG1 ILE A 53 5.709 9.173 -2.507 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.230 9.222 -2.824 1.00 0.00 C ATOM 450 CD1 ILE A 53 5.549 9.820 -1.130 1.00 0.00 C ATOM 0 H ILE A 53 6.144 6.629 -2.684 1.00 0.00 H new ATOM 0 HA ILE A 53 4.228 7.656 -0.758 1.00 0.00 H new ATOM 0 HB ILE A 53 4.586 7.866 -3.804 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.603 8.549 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 53 5.841 9.942 -3.268 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.341 9.998 -3.581 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.349 8.620 -3.047 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.114 9.685 -1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.430 10.421 -0.906 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.665 10.457 -1.128 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.438 9.043 -0.374 1.00 0.00 H new ATOM 462 N PHE A 54 3.056 5.599 -3.032 1.00 0.00 N ATOM 463 CA PHE A 54 1.855 4.766 -3.329 1.00 0.00 C ATOM 464 C PHE A 54 1.465 3.932 -2.103 1.00 0.00 C ATOM 465 O PHE A 54 0.310 3.860 -1.733 1.00 0.00 O ATOM 466 CB PHE A 54 2.283 3.859 -4.483 1.00 0.00 C ATOM 467 CG PHE A 54 1.098 3.054 -4.960 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.204 3.604 -5.886 1.00 0.00 C ATOM 469 CD2 PHE A 54 0.894 1.757 -4.476 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.893 2.856 -6.330 1.00 0.00 C ATOM 471 CE2 PHE A 54 -0.203 1.008 -4.920 1.00 0.00 C ATOM 472 CZ PHE A 54 -1.097 1.558 -5.846 1.00 0.00 C ATOM 0 H PHE A 54 3.841 5.470 -3.670 1.00 0.00 H new ATOM 0 HA PHE A 54 0.985 5.372 -3.584 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.682 4.458 -5.302 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.082 3.192 -4.158 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.361 4.606 -6.258 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.583 1.333 -3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.582 3.280 -7.046 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.359 0.006 -4.548 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.944 0.981 -6.187 1.00 0.00 H new ATOM 482 N ILE A 55 2.417 3.300 -1.472 1.00 0.00 N ATOM 483 CA ILE A 55 2.101 2.494 -0.257 1.00 0.00 C ATOM 484 C ILE A 55 1.581 3.400 0.864 1.00 0.00 C ATOM 485 O ILE A 55 0.619 3.082 1.536 1.00 0.00 O ATOM 486 CB ILE A 55 3.427 1.851 0.150 1.00 0.00 C ATOM 487 CG1 ILE A 55 3.930 0.955 -0.982 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.218 1.011 1.411 1.00 0.00 C ATOM 489 CD1 ILE A 55 2.839 -0.049 -1.359 1.00 0.00 C ATOM 0 H ILE A 55 3.400 3.307 -1.745 1.00 0.00 H new ATOM 0 HA ILE A 55 1.327 1.750 -0.449 1.00 0.00 H new ATOM 0 HB ILE A 55 4.163 2.630 0.349 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.197 1.560 -1.848 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.832 0.428 -0.670 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.162 0.552 1.703 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.860 1.650 2.219 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.482 0.232 1.211 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.196 -0.689 -2.166 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.593 -0.662 -0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.949 0.487 -1.688 1.00 0.00 H new ATOM 501 N GLY A 56 2.213 4.522 1.074 1.00 0.00 N ATOM 502 CA GLY A 56 1.750 5.454 2.140 1.00 0.00 C ATOM 503 C GLY A 56 0.271 5.788 1.932 1.00 0.00 C ATOM 504 O GLY A 56 -0.529 5.700 2.844 1.00 0.00 O ATOM 0 H GLY A 56 3.032 4.834 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.895 5.000 3.120 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.345 6.367 2.120 1.00 0.00 H new ATOM 508 N LEU A 57 -0.101 6.179 0.744 1.00 0.00 N ATOM 509 CA LEU A 57 -1.541 6.457 0.470 1.00 0.00 C ATOM 510 C LEU A 57 -2.370 5.178 0.614 1.00 0.00 C ATOM 511 O LEU A 57 -3.477 5.196 1.115 1.00 0.00 O ATOM 512 CB LEU A 57 -1.580 6.962 -0.972 1.00 0.00 C ATOM 513 CG LEU A 57 -2.978 7.493 -1.291 1.00 0.00 C ATOM 514 CD1 LEU A 57 -2.884 8.526 -2.416 1.00 0.00 C ATOM 515 CD2 LEU A 57 -3.874 6.335 -1.737 1.00 0.00 C ATOM 0 H LEU A 57 0.527 6.318 -0.047 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.959 7.182 1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.840 7.750 -1.112 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.321 6.155 -1.658 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.402 7.959 -0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.880 8.906 -2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.245 9.350 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.461 8.058 -3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.871 6.713 -1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.451 5.869 -2.627 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.940 5.597 -0.938 1.00 0.00 H new ATOM 527 N THR A 58 -1.844 4.067 0.177 1.00 0.00 N ATOM 528 CA THR A 58 -2.600 2.786 0.289 1.00 0.00 C ATOM 529 C THR A 58 -2.807 2.413 1.760 1.00 0.00 C ATOM 530 O THR A 58 -3.903 2.104 2.184 1.00 0.00 O ATOM 531 CB THR A 58 -1.716 1.746 -0.401 1.00 0.00 C ATOM 532 OG1 THR A 58 -1.481 2.142 -1.744 1.00 0.00 O ATOM 533 CG2 THR A 58 -2.416 0.386 -0.382 1.00 0.00 C ATOM 0 H THR A 58 -0.922 3.990 -0.253 1.00 0.00 H new ATOM 0 HA THR A 58 -3.589 2.853 -0.163 1.00 0.00 H new ATOM 0 HB THR A 58 -0.765 1.670 0.126 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.558 2.458 -1.835 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.785 -0.355 -0.874 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.594 0.083 0.650 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.368 0.459 -0.908 1.00 0.00 H new ATOM 541 N ILE A 59 -1.758 2.425 2.537 1.00 0.00 N ATOM 542 CA ILE A 59 -1.894 2.104 3.988 1.00 0.00 C ATOM 543 C ILE A 59 -2.683 3.196 4.719 1.00 0.00 C ATOM 544 O ILE A 59 -3.542 2.911 5.530 1.00 0.00 O ATOM 545 CB ILE A 59 -0.458 2.024 4.508 1.00 0.00 C ATOM 546 CG1 ILE A 59 0.290 0.927 3.748 1.00 0.00 C ATOM 547 CG2 ILE A 59 -0.471 1.688 6.000 1.00 0.00 C ATOM 548 CD1 ILE A 59 -0.485 -0.387 3.859 1.00 0.00 C ATOM 0 H ILE A 59 -0.810 2.644 2.229 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.441 1.176 4.153 1.00 0.00 H new ATOM 0 HB ILE A 59 0.039 2.982 4.358 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.404 1.208 2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.293 0.806 4.156 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.553 1.631 6.369 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.010 2.464 6.543 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.965 0.729 6.153 1.00 0.00 H new ATOM 0 HD11 ILE A 59 0.047 -1.170 3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.576 -0.668 4.908 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.479 -0.260 3.430 1.00 0.00 H new ATOM 560 N TYR A 60 -2.409 4.442 4.443 1.00 0.00 N ATOM 561 CA TYR A 60 -3.164 5.533 5.127 1.00 0.00 C ATOM 562 C TYR A 60 -4.663 5.391 4.835 1.00 0.00 C ATOM 563 O TYR A 60 -5.491 5.450 5.723 1.00 0.00 O ATOM 564 CB TYR A 60 -2.636 6.838 4.522 1.00 0.00 C ATOM 565 CG TYR A 60 -3.271 8.025 5.207 1.00 0.00 C ATOM 566 CD1 TYR A 60 -2.726 8.516 6.400 1.00 0.00 C ATOM 567 CD2 TYR A 60 -4.398 8.640 4.647 1.00 0.00 C ATOM 568 CE1 TYR A 60 -3.306 9.621 7.032 1.00 0.00 C ATOM 569 CE2 TYR A 60 -4.979 9.745 5.281 1.00 0.00 C ATOM 570 CZ TYR A 60 -4.432 10.236 6.472 1.00 0.00 C ATOM 571 OH TYR A 60 -5.003 11.326 7.096 1.00 0.00 O ATOM 0 H TYR A 60 -1.700 4.752 3.778 1.00 0.00 H new ATOM 0 HA TYR A 60 -3.032 5.504 6.209 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.552 6.884 4.628 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.853 6.866 3.454 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.858 8.041 6.832 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.819 8.262 3.727 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.885 10.000 7.952 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.849 10.218 4.851 1.00 0.00 H new ATOM 0 HH TYR A 60 -5.775 11.633 6.576 1.00 0.00 H new ATOM 581 N ALA A 61 -5.015 5.214 3.591 1.00 0.00 N ATOM 582 CA ALA A 61 -6.454 5.040 3.233 1.00 0.00 C ATOM 583 C ALA A 61 -7.046 3.808 3.922 1.00 0.00 C ATOM 584 O ALA A 61 -8.173 3.823 4.377 1.00 0.00 O ATOM 585 CB ALA A 61 -6.462 4.857 1.717 1.00 0.00 C ATOM 0 H ALA A 61 -4.367 5.182 2.804 1.00 0.00 H new ATOM 0 HA ALA A 61 -7.056 5.891 3.552 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.487 4.722 1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -6.032 5.739 1.242 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.872 3.979 1.453 1.00 0.00 H new ATOM 591 N ILE A 62 -6.302 2.739 3.994 1.00 0.00 N ATOM 592 CA ILE A 62 -6.833 1.508 4.648 1.00 0.00 C ATOM 593 C ILE A 62 -7.093 1.751 6.138 1.00 0.00 C ATOM 594 O ILE A 62 -8.121 1.374 6.665 1.00 0.00 O ATOM 595 CB ILE A 62 -5.740 0.461 4.457 1.00 0.00 C ATOM 596 CG1 ILE A 62 -5.678 0.063 2.981 1.00 0.00 C ATOM 597 CG2 ILE A 62 -6.059 -0.771 5.305 1.00 0.00 C ATOM 598 CD1 ILE A 62 -4.346 -0.629 2.699 1.00 0.00 C ATOM 0 H ILE A 62 -5.352 2.664 3.630 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.784 1.195 4.217 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.780 0.873 4.766 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.506 -0.603 2.737 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.783 0.946 2.350 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.278 -1.519 5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.109 -0.486 6.356 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -7.018 -1.187 4.996 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.299 -0.914 1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.526 0.052 2.927 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.260 -1.520 3.320 1.00 0.00 H new ATOM 610 N GLN A 63 -6.172 2.370 6.824 1.00 0.00 N ATOM 611 CA GLN A 63 -6.384 2.637 8.277 1.00 0.00 C ATOM 612 C GLN A 63 -7.589 3.558 8.476 1.00 0.00 C ATOM 613 O GLN A 63 -8.375 3.380 9.384 1.00 0.00 O ATOM 614 CB GLN A 63 -5.103 3.322 8.749 1.00 0.00 C ATOM 615 CG GLN A 63 -3.930 2.354 8.612 1.00 0.00 C ATOM 616 CD GLN A 63 -4.188 1.114 9.469 1.00 0.00 C ATOM 617 OE1 GLN A 63 -4.529 1.223 10.630 1.00 0.00 O ATOM 618 NE2 GLN A 63 -4.038 -0.071 8.942 1.00 0.00 N ATOM 0 H GLN A 63 -5.285 2.702 6.445 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.586 1.724 8.837 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.919 4.220 8.159 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.208 3.639 9.787 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -3.802 2.067 7.568 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.006 2.840 8.925 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -3.752 -0.163 7.967 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -4.207 -0.905 9.505 1.00 0.00 H new ATOM 627 N ARG A 64 -7.743 4.539 7.633 1.00 0.00 N ATOM 628 CA ARG A 64 -8.903 5.465 7.775 1.00 0.00 C ATOM 629 C ARG A 64 -10.210 4.710 7.532 1.00 0.00 C ATOM 630 O ARG A 64 -11.125 4.758 8.330 1.00 0.00 O ATOM 631 CB ARG A 64 -8.692 6.531 6.703 1.00 0.00 C ATOM 632 CG ARG A 64 -9.772 7.604 6.834 1.00 0.00 C ATOM 633 CD ARG A 64 -9.544 8.690 5.783 1.00 0.00 C ATOM 634 NE ARG A 64 -9.823 8.026 4.481 1.00 0.00 N ATOM 635 CZ ARG A 64 -9.100 8.312 3.435 1.00 0.00 C ATOM 636 NH1 ARG A 64 -7.807 8.136 3.466 1.00 0.00 N ATOM 637 NH2 ARG A 64 -9.669 8.774 2.354 1.00 0.00 N ATOM 0 H ARG A 64 -7.118 4.741 6.853 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.967 5.899 8.773 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -7.704 6.979 6.810 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -8.732 6.079 5.712 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -10.759 7.159 6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -9.747 8.039 7.833 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -10.207 9.540 5.943 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -8.523 9.070 5.822 1.00 0.00 H new ATOM 0 HE ARG A 64 -10.580 7.347 4.407 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -7.362 7.774 4.309 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -7.242 8.360 2.647 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -10.679 8.911 2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -9.103 8.998 1.536 1.00 0.00 H new ATOM 651 N LYS A 65 -10.306 4.010 6.434 1.00 0.00 N ATOM 652 CA LYS A 65 -11.537 3.217 6.161 1.00 0.00 C ATOM 653 C LYS A 65 -11.782 2.218 7.296 1.00 0.00 C ATOM 654 O LYS A 65 -12.875 2.110 7.814 1.00 0.00 O ATOM 655 CB LYS A 65 -11.256 2.491 4.845 1.00 0.00 C ATOM 656 CG LYS A 65 -11.151 3.517 3.714 1.00 0.00 C ATOM 657 CD LYS A 65 -10.940 2.797 2.380 1.00 0.00 C ATOM 658 CE LYS A 65 -10.718 3.832 1.274 1.00 0.00 C ATOM 659 NZ LYS A 65 -9.643 3.257 0.418 1.00 0.00 N ATOM 0 H LYS A 65 -9.585 3.954 5.715 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.429 3.841 6.094 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -10.330 1.921 4.921 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -12.053 1.778 4.632 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -12.058 4.121 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.322 4.199 3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.081 2.129 2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -11.807 2.179 2.146 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.630 4.000 0.702 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.420 4.795 1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.399 3.933 -0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.801 3.067 0.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.977 2.369 -0.009 1.00 0.00 H new ATOM 673 N ARG A 66 -10.772 1.490 7.689 1.00 0.00 N ATOM 674 CA ARG A 66 -10.942 0.527 8.815 1.00 0.00 C ATOM 675 C ARG A 66 -11.370 1.278 10.080 1.00 0.00 C ATOM 676 O ARG A 66 -12.195 0.813 10.840 1.00 0.00 O ATOM 677 CB ARG A 66 -9.564 -0.112 9.004 1.00 0.00 C ATOM 678 CG ARG A 66 -9.250 -1.013 7.807 1.00 0.00 C ATOM 679 CD ARG A 66 -7.820 -1.548 7.925 1.00 0.00 C ATOM 680 NE ARG A 66 -7.860 -2.518 9.056 1.00 0.00 N ATOM 681 CZ ARG A 66 -7.311 -3.695 8.928 1.00 0.00 C ATOM 682 NH1 ARG A 66 -8.060 -4.763 8.874 1.00 0.00 N ATOM 683 NH2 ARG A 66 -6.013 -3.805 8.855 1.00 0.00 N ATOM 0 H ARG A 66 -9.838 1.520 7.280 1.00 0.00 H new ATOM 0 HA ARG A 66 -11.708 -0.222 8.613 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.803 0.662 9.100 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -9.545 -0.694 9.926 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -9.957 -1.842 7.768 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -9.364 -0.453 6.879 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.503 -2.032 7.001 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -7.113 -0.742 8.122 1.00 0.00 H new ATOM 0 HE ARG A 66 -8.317 -2.262 9.931 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -9.075 -4.678 8.932 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -7.630 -5.683 8.774 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -5.427 -2.971 8.898 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -5.584 -4.725 8.755 1.00 0.00 H new ATOM 697 N GLN A 67 -10.818 2.441 10.302 1.00 0.00 N ATOM 698 CA GLN A 67 -11.188 3.225 11.517 1.00 0.00 C ATOM 699 C GLN A 67 -10.933 4.714 11.272 1.00 0.00 C ATOM 700 O GLN A 67 -10.044 5.088 10.534 1.00 0.00 O ATOM 701 CB GLN A 67 -10.273 2.698 12.624 1.00 0.00 C ATOM 702 CG GLN A 67 -10.691 1.275 12.999 1.00 0.00 C ATOM 703 CD GLN A 67 -9.979 0.855 14.286 1.00 0.00 C ATOM 704 OE1 GLN A 67 -9.809 1.652 15.188 1.00 0.00 O ATOM 705 NE2 GLN A 67 -9.552 -0.372 14.411 1.00 0.00 N ATOM 0 H GLN A 67 -10.127 2.882 9.695 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.241 3.118 11.777 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -9.236 2.707 12.288 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -10.331 3.347 13.498 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -11.771 1.226 13.136 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -10.441 0.587 12.192 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -9.694 -1.041 13.654 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -9.076 -0.662 15.265 1.00 0.00 H new ATOM 714 N ALA A 68 -11.710 5.568 11.881 1.00 0.00 N ATOM 715 CA ALA A 68 -11.507 7.030 11.678 1.00 0.00 C ATOM 716 C ALA A 68 -10.260 7.508 12.428 1.00 0.00 C ATOM 717 O ALA A 68 -9.437 6.718 12.846 1.00 0.00 O ATOM 718 CB ALA A 68 -12.762 7.685 12.254 1.00 0.00 C ATOM 0 H ALA A 68 -12.474 5.317 12.508 1.00 0.00 H new ATOM 0 HA ALA A 68 -11.357 7.282 10.628 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -12.691 8.767 12.143 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -13.640 7.322 11.719 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -12.851 7.434 13.311 1.00 0.00 H new ATOM 724 N ASP A 69 -10.117 8.793 12.605 1.00 0.00 N ATOM 725 CA ASP A 69 -8.923 9.316 13.329 1.00 0.00 C ATOM 726 C ASP A 69 -9.062 10.825 13.554 1.00 0.00 C ATOM 727 O ASP A 69 -9.183 11.287 14.671 1.00 0.00 O ATOM 728 CB ASP A 69 -7.739 9.018 12.407 1.00 0.00 C ATOM 729 CG ASP A 69 -6.435 9.390 13.115 1.00 0.00 C ATOM 730 OD1 ASP A 69 -6.496 9.742 14.282 1.00 0.00 O ATOM 731 OD2 ASP A 69 -5.398 9.316 12.479 1.00 0.00 O ATOM 0 H ASP A 69 -10.774 9.503 12.280 1.00 0.00 H new ATOM 0 HA ASP A 69 -8.800 8.858 14.310 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -7.731 7.962 12.138 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.836 9.582 11.480 1.00 0.00 H new TER 736 ASP A 69