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 71:sc= 1.14 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0109 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 102:sc= 1.17 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= -0.0033 K(o=-0.0033,f=-1.4!) USER MOD Single : A 65 LYS NZ :NH3+ -163:sc= -3! (180deg=-3.18!) USER MOD Single : A 67 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -16.448 -3.366 4.194 1.00 0.00 N ATOM 2 CA THR A 24 -15.510 -4.484 3.889 1.00 0.00 C ATOM 3 C THR A 24 -14.095 -3.937 3.681 1.00 0.00 C ATOM 4 O THR A 24 -13.539 -4.050 2.607 1.00 0.00 O ATOM 5 CB THR A 24 -16.043 -5.104 2.597 1.00 0.00 C ATOM 6 OG1 THR A 24 -15.657 -4.298 1.493 1.00 0.00 O ATOM 7 CG2 THR A 24 -17.568 -5.192 2.661 1.00 0.00 C ATOM 0 HA THR A 24 -15.454 -5.214 4.697 1.00 0.00 H new ATOM 0 HB THR A 24 -15.630 -6.106 2.477 1.00 0.00 H new ATOM 0 HG1 THR A 24 -14.693 -4.388 1.344 1.00 0.00 H new ATOM 0 HG21 THR A 24 -17.946 -5.634 1.739 1.00 0.00 H new ATOM 0 HG22 THR A 24 -17.861 -5.812 3.508 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.985 -4.192 2.782 1.00 0.00 H new ATOM 15 N PRO A 25 -13.560 -3.361 4.722 1.00 0.00 N ATOM 16 CA PRO A 25 -12.197 -2.777 4.653 1.00 0.00 C ATOM 17 C PRO A 25 -11.147 -3.884 4.527 1.00 0.00 C ATOM 18 O PRO A 25 -10.040 -3.657 4.079 1.00 0.00 O ATOM 19 CB PRO A 25 -12.057 -2.038 5.980 1.00 0.00 C ATOM 20 CG PRO A 25 -13.026 -2.706 6.902 1.00 0.00 C ATOM 21 CD PRO A 25 -14.166 -3.213 6.055 1.00 0.00 C ATOM 0 HA PRO A 25 -12.052 -2.125 3.792 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.039 -2.105 6.363 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.286 -0.978 5.867 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.547 -3.527 7.435 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -13.387 -2.005 7.655 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -14.553 -4.161 6.428 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -15.000 -2.511 6.042 1.00 0.00 H new ATOM 29 N VAL A 26 -11.488 -5.082 4.921 1.00 0.00 N ATOM 30 CA VAL A 26 -10.513 -6.205 4.827 1.00 0.00 C ATOM 31 C VAL A 26 -10.177 -6.499 3.362 1.00 0.00 C ATOM 32 O VAL A 26 -9.063 -6.855 3.030 1.00 0.00 O ATOM 33 CB VAL A 26 -11.226 -7.398 5.464 1.00 0.00 C ATOM 34 CG1 VAL A 26 -12.336 -7.889 4.532 1.00 0.00 C ATOM 35 CG2 VAL A 26 -10.217 -8.526 5.694 1.00 0.00 C ATOM 0 H VAL A 26 -12.400 -5.331 5.304 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.571 -5.976 5.325 1.00 0.00 H new ATOM 0 HB VAL A 26 -11.661 -7.096 6.417 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -12.844 -8.739 4.987 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -13.053 -7.085 4.365 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -11.903 -8.193 3.579 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -10.722 -9.379 6.148 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -9.784 -8.827 4.740 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -9.426 -8.177 6.358 1.00 0.00 H new ATOM 45 N LEU A 27 -11.131 -6.353 2.484 1.00 0.00 N ATOM 46 CA LEU A 27 -10.868 -6.625 1.041 1.00 0.00 C ATOM 47 C LEU A 27 -9.742 -5.724 0.529 1.00 0.00 C ATOM 48 O LEU A 27 -8.928 -6.127 -0.278 1.00 0.00 O ATOM 49 CB LEU A 27 -12.181 -6.290 0.332 1.00 0.00 C ATOM 50 CG LEU A 27 -12.059 -6.625 -1.155 1.00 0.00 C ATOM 51 CD1 LEU A 27 -12.072 -8.143 -1.338 1.00 0.00 C ATOM 52 CD2 LEU A 27 -13.238 -6.010 -1.912 1.00 0.00 C ATOM 0 H LEU A 27 -12.082 -6.057 2.703 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.557 -7.655 0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.001 -6.854 0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -12.416 -5.233 0.459 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.125 -6.221 -1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.985 -8.382 -2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.234 -8.582 -0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -13.006 -8.548 -0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.153 -6.247 -2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -14.172 -6.416 -1.523 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -13.230 -4.928 -1.781 1.00 0.00 H new ATOM 64 N VAL A 28 -9.695 -4.506 0.992 1.00 0.00 N ATOM 65 CA VAL A 28 -8.634 -3.568 0.529 1.00 0.00 C ATOM 66 C VAL A 28 -7.246 -4.113 0.881 1.00 0.00 C ATOM 67 O VAL A 28 -6.330 -4.062 0.085 1.00 0.00 O ATOM 68 CB VAL A 28 -8.913 -2.269 1.283 1.00 0.00 C ATOM 69 CG1 VAL A 28 -7.843 -1.232 0.940 1.00 0.00 C ATOM 70 CG2 VAL A 28 -10.289 -1.738 0.876 1.00 0.00 C ATOM 0 H VAL A 28 -10.348 -4.118 1.673 1.00 0.00 H new ATOM 0 HA VAL A 28 -8.646 -3.427 -0.552 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.895 -2.460 2.356 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.046 -0.307 1.480 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.863 -1.612 1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.856 -1.036 -0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.494 -0.811 1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -10.303 -1.548 -0.197 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.052 -2.476 1.124 1.00 0.00 H new ATOM 80 N ILE A 29 -7.084 -4.630 2.069 1.00 0.00 N ATOM 81 CA ILE A 29 -5.757 -5.184 2.465 1.00 0.00 C ATOM 82 C ILE A 29 -5.420 -6.414 1.619 1.00 0.00 C ATOM 83 O ILE A 29 -4.287 -6.625 1.235 1.00 0.00 O ATOM 84 CB ILE A 29 -5.916 -5.572 3.934 1.00 0.00 C ATOM 85 CG1 ILE A 29 -6.234 -4.323 4.758 1.00 0.00 C ATOM 86 CG2 ILE A 29 -4.617 -6.199 4.441 1.00 0.00 C ATOM 87 CD1 ILE A 29 -6.548 -4.728 6.200 1.00 0.00 C ATOM 0 H ILE A 29 -7.811 -4.693 2.781 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.949 -4.467 2.315 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.729 -6.292 4.034 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.388 -3.636 4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.083 -3.795 4.324 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.731 -6.475 5.489 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.389 -7.089 3.854 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.803 -5.481 4.342 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.775 -3.838 6.787 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.408 -5.398 6.211 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.686 -5.237 6.631 1.00 0.00 H new ATOM 99 N LEU A 30 -6.395 -7.229 1.327 1.00 0.00 N ATOM 100 CA LEU A 30 -6.132 -8.452 0.517 1.00 0.00 C ATOM 101 C LEU A 30 -5.647 -8.072 -0.885 1.00 0.00 C ATOM 102 O LEU A 30 -4.716 -8.649 -1.410 1.00 0.00 O ATOM 103 CB LEU A 30 -7.480 -9.168 0.441 1.00 0.00 C ATOM 104 CG LEU A 30 -7.601 -10.155 1.603 1.00 0.00 C ATOM 105 CD1 LEU A 30 -6.746 -11.389 1.313 1.00 0.00 C ATOM 106 CD2 LEU A 30 -7.110 -9.485 2.887 1.00 0.00 C ATOM 0 H LEU A 30 -7.365 -7.101 1.615 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.357 -9.079 0.958 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.292 -8.442 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.570 -9.695 -0.509 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.642 -10.455 1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.831 -12.093 2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.092 -11.864 0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.704 -11.091 1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.195 -10.185 3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.068 -9.188 2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.717 -8.603 3.092 1.00 0.00 H new ATOM 118 N LEU A 31 -6.272 -7.104 -1.497 1.00 0.00 N ATOM 119 CA LEU A 31 -5.844 -6.683 -2.863 1.00 0.00 C ATOM 120 C LEU A 31 -4.417 -6.129 -2.825 1.00 0.00 C ATOM 121 O LEU A 31 -3.602 -6.429 -3.675 1.00 0.00 O ATOM 122 CB LEU A 31 -6.835 -5.592 -3.267 1.00 0.00 C ATOM 123 CG LEU A 31 -6.632 -5.245 -4.743 1.00 0.00 C ATOM 124 CD1 LEU A 31 -7.931 -4.681 -5.320 1.00 0.00 C ATOM 125 CD2 LEU A 31 -5.522 -4.199 -4.869 1.00 0.00 C ATOM 0 H LEU A 31 -7.061 -6.586 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.840 -7.513 -3.570 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.857 -5.933 -3.099 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.689 -4.705 -2.650 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.352 -6.144 -5.293 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.785 -4.434 -6.372 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.723 -5.424 -5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.212 -3.782 -4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.375 -3.949 -5.920 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.804 -3.301 -4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.596 -4.600 -4.458 1.00 0.00 H new ATOM 137 N GLY A 32 -4.106 -5.324 -1.847 1.00 0.00 N ATOM 138 CA GLY A 32 -2.729 -4.759 -1.756 1.00 0.00 C ATOM 139 C GLY A 32 -1.729 -5.890 -1.506 1.00 0.00 C ATOM 140 O GLY A 32 -0.639 -5.898 -2.042 1.00 0.00 O ATOM 0 H GLY A 32 -4.745 -5.033 -1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.478 -4.234 -2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.677 -4.028 -0.949 1.00 0.00 H new ATOM 144 N VAL A 33 -2.095 -6.845 -0.695 1.00 0.00 N ATOM 145 CA VAL A 33 -1.165 -7.971 -0.396 1.00 0.00 C ATOM 146 C VAL A 33 -0.773 -8.694 -1.687 1.00 0.00 C ATOM 147 O VAL A 33 0.381 -9.000 -1.916 1.00 0.00 O ATOM 148 CB VAL A 33 -1.963 -8.906 0.514 1.00 0.00 C ATOM 149 CG1 VAL A 33 -1.198 -10.218 0.699 1.00 0.00 C ATOM 150 CG2 VAL A 33 -2.166 -8.239 1.877 1.00 0.00 C ATOM 0 H VAL A 33 -2.999 -6.894 -0.226 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.241 -7.630 0.070 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.932 -9.113 0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.768 -10.883 1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.052 -10.694 -0.271 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.228 -10.013 1.152 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.735 -8.904 2.527 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.196 -8.032 2.329 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.712 -7.305 1.747 1.00 0.00 H new ATOM 160 N VAL A 34 -1.729 -8.977 -2.527 1.00 0.00 N ATOM 161 CA VAL A 34 -1.422 -9.671 -3.812 1.00 0.00 C ATOM 162 C VAL A 34 -0.464 -8.832 -4.664 1.00 0.00 C ATOM 163 O VAL A 34 0.444 -9.350 -5.284 1.00 0.00 O ATOM 164 CB VAL A 34 -2.773 -9.813 -4.510 1.00 0.00 C ATOM 165 CG1 VAL A 34 -2.565 -10.343 -5.929 1.00 0.00 C ATOM 166 CG2 VAL A 34 -3.648 -10.793 -3.725 1.00 0.00 C ATOM 0 H VAL A 34 -2.714 -8.757 -2.380 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.935 -10.633 -3.653 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.262 -8.840 -4.556 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.530 -10.443 -6.425 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.940 -9.648 -6.489 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.076 -11.316 -5.886 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.613 -10.897 -4.221 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.156 -11.765 -3.681 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.798 -10.416 -2.713 1.00 0.00 H new ATOM 176 N GLY A 35 -0.661 -7.543 -4.708 1.00 0.00 N ATOM 177 CA GLY A 35 0.240 -6.682 -5.526 1.00 0.00 C ATOM 178 C GLY A 35 1.681 -6.816 -5.028 1.00 0.00 C ATOM 179 O GLY A 35 2.612 -6.883 -5.806 1.00 0.00 O ATOM 0 H GLY A 35 -1.405 -7.049 -4.214 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.180 -6.971 -6.575 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.081 -5.642 -5.463 1.00 0.00 H new ATOM 183 N LEU A 36 1.876 -6.852 -3.738 1.00 0.00 N ATOM 184 CA LEU A 36 3.261 -6.982 -3.197 1.00 0.00 C ATOM 185 C LEU A 36 3.910 -8.280 -3.688 1.00 0.00 C ATOM 186 O LEU A 36 5.086 -8.323 -3.990 1.00 0.00 O ATOM 187 CB LEU A 36 3.091 -7.015 -1.677 1.00 0.00 C ATOM 188 CG LEU A 36 4.466 -7.038 -1.008 1.00 0.00 C ATOM 189 CD1 LEU A 36 5.122 -5.663 -1.147 1.00 0.00 C ATOM 190 CD2 LEU A 36 4.304 -7.374 0.477 1.00 0.00 C ATOM 0 H LEU A 36 1.138 -6.797 -3.036 1.00 0.00 H new ATOM 0 HA LEU A 36 3.905 -6.164 -3.522 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.528 -6.143 -1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.518 -7.895 -1.384 1.00 0.00 H new ATOM 0 HG LEU A 36 5.091 -7.791 -1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.102 -5.678 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.236 -5.419 -2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.496 -4.911 -0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.283 -7.391 0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.680 -6.619 0.955 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.833 -8.352 0.580 1.00 0.00 H new ATOM 202 N SER A 37 3.155 -9.340 -3.763 1.00 0.00 N ATOM 203 CA SER A 37 3.726 -10.639 -4.226 1.00 0.00 C ATOM 204 C SER A 37 4.321 -10.500 -5.633 1.00 0.00 C ATOM 205 O SER A 37 5.428 -10.928 -5.892 1.00 0.00 O ATOM 206 CB SER A 37 2.539 -11.602 -4.238 1.00 0.00 C ATOM 207 OG SER A 37 1.917 -11.601 -2.961 1.00 0.00 O ATOM 0 H SER A 37 2.164 -9.364 -3.523 1.00 0.00 H new ATOM 0 HA SER A 37 4.534 -10.986 -3.582 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.823 -11.304 -5.004 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.875 -12.608 -4.490 1.00 0.00 H new ATOM 0 HG SER A 37 1.155 -12.217 -2.968 1.00 0.00 H new ATOM 213 N ALA A 38 3.597 -9.910 -6.543 1.00 0.00 N ATOM 214 CA ALA A 38 4.142 -9.715 -7.919 1.00 0.00 C ATOM 215 C ALA A 38 5.470 -8.957 -7.863 1.00 0.00 C ATOM 216 O ALA A 38 6.361 -9.184 -8.659 1.00 0.00 O ATOM 217 CB ALA A 38 3.084 -8.890 -8.651 1.00 0.00 C ATOM 0 H ALA A 38 2.653 -9.554 -6.395 1.00 0.00 H new ATOM 0 HA ALA A 38 4.340 -10.662 -8.421 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.411 -8.703 -9.674 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.142 -9.438 -8.666 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.943 -7.940 -8.136 1.00 0.00 H new ATOM 223 N LEU A 39 5.607 -8.052 -6.933 1.00 0.00 N ATOM 224 CA LEU A 39 6.875 -7.274 -6.828 1.00 0.00 C ATOM 225 C LEU A 39 7.704 -7.752 -5.634 1.00 0.00 C ATOM 226 O LEU A 39 7.366 -7.506 -4.492 1.00 0.00 O ATOM 227 CB LEU A 39 6.428 -5.827 -6.625 1.00 0.00 C ATOM 228 CG LEU A 39 5.525 -5.407 -7.784 1.00 0.00 C ATOM 229 CD1 LEU A 39 4.973 -4.006 -7.521 1.00 0.00 C ATOM 230 CD2 LEU A 39 6.336 -5.400 -9.082 1.00 0.00 C ATOM 0 H LEU A 39 4.896 -7.817 -6.241 1.00 0.00 H new ATOM 0 HA LEU A 39 7.504 -7.392 -7.710 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.894 -5.729 -5.680 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.297 -5.171 -6.570 1.00 0.00 H new ATOM 0 HG LEU A 39 4.698 -6.111 -7.874 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.329 -3.707 -8.348 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.397 -4.010 -6.596 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.799 -3.300 -7.431 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.694 -5.101 -9.911 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.163 -4.696 -8.991 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.730 -6.399 -9.270 1.00 0.00 H new ATOM 242 N THR A 40 8.783 -8.442 -5.884 1.00 0.00 N ATOM 243 CA THR A 40 9.626 -8.944 -4.760 1.00 0.00 C ATOM 244 C THR A 40 11.102 -8.989 -5.169 1.00 0.00 C ATOM 245 O THR A 40 11.826 -9.898 -4.812 1.00 0.00 O ATOM 246 CB THR A 40 9.104 -10.354 -4.478 1.00 0.00 C ATOM 247 OG1 THR A 40 8.959 -11.060 -5.703 1.00 0.00 O ATOM 248 CG2 THR A 40 7.748 -10.263 -3.774 1.00 0.00 C ATOM 0 H THR A 40 9.118 -8.680 -6.818 1.00 0.00 H new ATOM 0 HA THR A 40 9.566 -8.299 -3.883 1.00 0.00 H new ATOM 0 HB THR A 40 9.810 -10.883 -3.838 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.626 -11.964 -5.522 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.375 -11.267 -3.572 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.861 -9.723 -2.834 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.041 -9.735 -4.413 1.00 0.00 H new ATOM 256 N GLY A 41 11.556 -8.020 -5.915 1.00 0.00 N ATOM 257 CA GLY A 41 12.979 -8.032 -6.362 1.00 0.00 C ATOM 258 C GLY A 41 13.788 -7.031 -5.534 1.00 0.00 C ATOM 259 O GLY A 41 13.511 -6.807 -4.373 1.00 0.00 O ATOM 0 H GLY A 41 11.006 -7.222 -6.234 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.397 -9.033 -6.251 1.00 0.00 H new ATOM 0 HA3 GLY A 41 13.040 -7.777 -7.420 1.00 0.00 H new ATOM 263 N TYR A 42 14.788 -6.430 -6.122 1.00 0.00 N ATOM 264 CA TYR A 42 15.623 -5.454 -5.362 1.00 0.00 C ATOM 265 C TYR A 42 15.825 -4.172 -6.177 1.00 0.00 C ATOM 266 O TYR A 42 16.012 -4.209 -7.377 1.00 0.00 O ATOM 267 CB TYR A 42 16.960 -6.162 -5.146 1.00 0.00 C ATOM 268 CG TYR A 42 17.854 -5.299 -4.288 1.00 0.00 C ATOM 269 CD1 TYR A 42 17.753 -5.355 -2.892 1.00 0.00 C ATOM 270 CD2 TYR A 42 18.786 -4.443 -4.887 1.00 0.00 C ATOM 271 CE1 TYR A 42 18.582 -4.553 -2.096 1.00 0.00 C ATOM 272 CE2 TYR A 42 19.614 -3.641 -4.093 1.00 0.00 C ATOM 273 CZ TYR A 42 19.513 -3.697 -2.697 1.00 0.00 C ATOM 274 OH TYR A 42 20.330 -2.907 -1.914 1.00 0.00 O ATOM 0 H TYR A 42 15.063 -6.572 -7.094 1.00 0.00 H new ATOM 0 HA TYR A 42 15.156 -5.161 -4.422 1.00 0.00 H new ATOM 0 HB2 TYR A 42 16.799 -7.127 -4.666 1.00 0.00 H new ATOM 0 HB3 TYR A 42 17.439 -6.359 -6.105 1.00 0.00 H new ATOM 0 HD1 TYR A 42 17.036 -6.017 -2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 42 18.866 -4.401 -5.963 1.00 0.00 H new ATOM 0 HE1 TYR A 42 18.503 -4.595 -1.020 1.00 0.00 H new ATOM 0 HE2 TYR A 42 20.331 -2.979 -4.557 1.00 0.00 H new ATOM 0 HH TYR A 42 20.918 -2.374 -2.489 1.00 0.00 H new ATOM 284 N LEU A 43 15.794 -3.038 -5.531 1.00 0.00 N ATOM 285 CA LEU A 43 15.976 -1.752 -6.264 1.00 0.00 C ATOM 286 C LEU A 43 16.305 -0.628 -5.277 1.00 0.00 C ATOM 287 O LEU A 43 15.674 -0.490 -4.249 1.00 0.00 O ATOM 288 CB LEU A 43 14.631 -1.488 -6.943 1.00 0.00 C ATOM 289 CG LEU A 43 14.834 -0.553 -8.136 1.00 0.00 C ATOM 290 CD1 LEU A 43 13.719 -0.779 -9.160 1.00 0.00 C ATOM 291 CD2 LEU A 43 14.795 0.899 -7.656 1.00 0.00 C ATOM 0 H LEU A 43 15.650 -2.946 -4.525 1.00 0.00 H new ATOM 0 HA LEU A 43 16.794 -1.798 -6.983 1.00 0.00 H new ATOM 0 HB2 LEU A 43 14.189 -2.427 -7.275 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.935 -1.042 -6.233 1.00 0.00 H new ATOM 0 HG LEU A 43 15.799 -0.760 -8.598 1.00 0.00 H new ATOM 0 HD11 LEU A 43 13.865 -0.112 -10.010 1.00 0.00 H new ATOM 0 HD12 LEU A 43 13.744 -1.814 -9.502 1.00 0.00 H new ATOM 0 HD13 LEU A 43 12.754 -0.573 -8.698 1.00 0.00 H new ATOM 0 HD21 LEU A 43 14.940 1.567 -8.505 1.00 0.00 H new ATOM 0 HD22 LEU A 43 13.829 1.104 -7.194 1.00 0.00 H new ATOM 0 HD23 LEU A 43 15.588 1.063 -6.927 1.00 0.00 H new ATOM 303 N ASP A 44 17.289 0.176 -5.580 1.00 0.00 N ATOM 304 CA ASP A 44 17.639 1.301 -4.665 1.00 0.00 C ATOM 305 C ASP A 44 16.650 2.457 -4.841 1.00 0.00 C ATOM 306 O ASP A 44 15.612 2.310 -5.456 1.00 0.00 O ATOM 307 CB ASP A 44 19.045 1.729 -5.087 1.00 0.00 C ATOM 308 CG ASP A 44 20.034 0.601 -4.792 1.00 0.00 C ATOM 309 OD1 ASP A 44 19.661 -0.317 -4.080 1.00 0.00 O ATOM 310 OD2 ASP A 44 21.148 0.672 -5.283 1.00 0.00 O ATOM 0 H ASP A 44 17.864 0.103 -6.419 1.00 0.00 H new ATOM 0 HA ASP A 44 17.598 1.008 -3.616 1.00 0.00 H new ATOM 0 HB2 ASP A 44 19.059 1.970 -6.150 1.00 0.00 H new ATOM 0 HB3 ASP A 44 19.337 2.632 -4.551 1.00 0.00 H new ATOM 315 N TYR A 45 16.962 3.604 -4.305 1.00 0.00 N ATOM 316 CA TYR A 45 16.033 4.765 -4.434 1.00 0.00 C ATOM 317 C TYR A 45 16.280 5.493 -5.758 1.00 0.00 C ATOM 318 O TYR A 45 17.381 5.915 -6.050 1.00 0.00 O ATOM 319 CB TYR A 45 16.368 5.673 -3.251 1.00 0.00 C ATOM 320 CG TYR A 45 17.606 6.476 -3.569 1.00 0.00 C ATOM 321 CD1 TYR A 45 18.874 5.940 -3.315 1.00 0.00 C ATOM 322 CD2 TYR A 45 17.486 7.759 -4.116 1.00 0.00 C ATOM 323 CE1 TYR A 45 20.022 6.686 -3.608 1.00 0.00 C ATOM 324 CE2 TYR A 45 18.633 8.506 -4.409 1.00 0.00 C ATOM 325 CZ TYR A 45 19.901 7.969 -4.155 1.00 0.00 C ATOM 326 OH TYR A 45 21.033 8.706 -4.443 1.00 0.00 O ATOM 0 H TYR A 45 17.819 3.789 -3.783 1.00 0.00 H new ATOM 0 HA TYR A 45 14.986 4.461 -4.429 1.00 0.00 H new ATOM 0 HB2 TYR A 45 15.532 6.341 -3.043 1.00 0.00 H new ATOM 0 HB3 TYR A 45 16.530 5.075 -2.354 1.00 0.00 H new ATOM 0 HD1 TYR A 45 18.967 4.950 -2.893 1.00 0.00 H new ATOM 0 HD2 TYR A 45 16.508 8.173 -4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 45 21.000 6.272 -3.412 1.00 0.00 H new ATOM 0 HE2 TYR A 45 18.540 9.496 -4.831 1.00 0.00 H new ATOM 0 HH TYR A 45 20.772 9.573 -4.818 1.00 0.00 H new ATOM 336 N VAL A 46 15.262 5.644 -6.562 1.00 0.00 N ATOM 337 CA VAL A 46 15.442 6.341 -7.868 1.00 0.00 C ATOM 338 C VAL A 46 14.872 7.760 -7.794 1.00 0.00 C ATOM 339 O VAL A 46 14.903 8.397 -6.759 1.00 0.00 O ATOM 340 CB VAL A 46 14.659 5.501 -8.876 1.00 0.00 C ATOM 341 CG1 VAL A 46 15.015 4.024 -8.696 1.00 0.00 C ATOM 342 CG2 VAL A 46 13.158 5.694 -8.641 1.00 0.00 C ATOM 0 H VAL A 46 14.315 5.316 -6.371 1.00 0.00 H new ATOM 0 HA VAL A 46 16.492 6.435 -8.144 1.00 0.00 H new ATOM 0 HB VAL A 46 14.914 5.816 -9.888 1.00 0.00 H new ATOM 0 HG11 VAL A 46 14.456 3.425 -9.415 1.00 0.00 H new ATOM 0 HG12 VAL A 46 16.084 3.885 -8.860 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.759 3.709 -7.684 1.00 0.00 H new ATOM 0 HG21 VAL A 46 12.597 5.096 -9.359 1.00 0.00 H new ATOM 0 HG22 VAL A 46 12.905 5.378 -7.629 1.00 0.00 H new ATOM 0 HG23 VAL A 46 12.902 6.746 -8.767 1.00 0.00 H new ATOM 352 N LEU A 47 14.353 8.258 -8.881 1.00 0.00 N ATOM 353 CA LEU A 47 13.798 9.642 -8.876 1.00 0.00 C ATOM 354 C LEU A 47 12.765 9.795 -7.756 1.00 0.00 C ATOM 355 O LEU A 47 12.700 10.811 -7.093 1.00 0.00 O ATOM 356 CB LEU A 47 13.129 9.808 -10.241 1.00 0.00 C ATOM 357 CG LEU A 47 12.600 11.235 -10.383 1.00 0.00 C ATOM 358 CD1 LEU A 47 13.776 12.197 -10.566 1.00 0.00 C ATOM 359 CD2 LEU A 47 11.681 11.318 -11.604 1.00 0.00 C ATOM 0 H LEU A 47 14.289 7.768 -9.773 1.00 0.00 H new ATOM 0 HA LEU A 47 14.570 10.393 -8.704 1.00 0.00 H new ATOM 0 HB2 LEU A 47 13.843 9.594 -11.036 1.00 0.00 H new ATOM 0 HB3 LEU A 47 12.312 9.094 -10.346 1.00 0.00 H new ATOM 0 HG LEU A 47 12.042 11.507 -9.487 1.00 0.00 H new ATOM 0 HD11 LEU A 47 13.401 13.215 -10.667 1.00 0.00 H new ATOM 0 HD12 LEU A 47 14.433 12.137 -9.699 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.333 11.925 -11.463 1.00 0.00 H new ATOM 0 HD21 LEU A 47 11.303 12.335 -11.706 1.00 0.00 H new ATOM 0 HD22 LEU A 47 12.240 11.047 -12.499 1.00 0.00 H new ATOM 0 HD23 LEU A 47 10.844 10.631 -11.477 1.00 0.00 H new ATOM 371 N LEU A 48 11.952 8.796 -7.546 1.00 0.00 N ATOM 372 CA LEU A 48 10.925 8.885 -6.469 1.00 0.00 C ATOM 373 C LEU A 48 10.419 7.491 -6.088 1.00 0.00 C ATOM 374 O LEU A 48 10.163 6.669 -6.945 1.00 0.00 O ATOM 375 CB LEU A 48 9.792 9.715 -7.077 1.00 0.00 C ATOM 376 CG LEU A 48 9.211 10.646 -6.012 1.00 0.00 C ATOM 377 CD1 LEU A 48 9.105 12.063 -6.576 1.00 0.00 C ATOM 378 CD2 LEU A 48 7.818 10.153 -5.611 1.00 0.00 C ATOM 0 H LEU A 48 11.954 7.923 -8.073 1.00 0.00 H new ATOM 0 HA LEU A 48 11.324 9.332 -5.559 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.166 10.297 -7.919 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.013 9.058 -7.464 1.00 0.00 H new ATOM 0 HG LEU A 48 9.863 10.650 -5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.691 12.727 -5.817 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.096 12.415 -6.864 1.00 0.00 H new ATOM 0 HD13 LEU A 48 8.453 12.059 -7.449 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.402 10.815 -4.852 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.167 10.150 -6.486 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.891 9.142 -5.210 1.00 0.00 H new ATOM 390 N PRO A 49 10.283 7.275 -4.808 1.00 0.00 N ATOM 391 CA PRO A 49 9.793 5.967 -4.306 1.00 0.00 C ATOM 392 C PRO A 49 8.294 5.823 -4.584 1.00 0.00 C ATOM 393 O PRO A 49 7.485 5.799 -3.679 1.00 0.00 O ATOM 394 CB PRO A 49 10.070 6.034 -2.806 1.00 0.00 C ATOM 395 CG PRO A 49 10.074 7.494 -2.484 1.00 0.00 C ATOM 396 CD PRO A 49 10.570 8.207 -3.715 1.00 0.00 C ATOM 0 HA PRO A 49 10.274 5.112 -4.782 1.00 0.00 H new ATOM 0 HB2 PRO A 49 9.304 5.506 -2.238 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.026 5.572 -2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.074 7.834 -2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.720 7.700 -1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.058 9.159 -3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 49 11.636 8.425 -3.647 1.00 0.00 H new ATOM 404 N ALA A 50 7.921 5.723 -5.831 1.00 0.00 N ATOM 405 CA ALA A 50 6.474 5.584 -6.171 1.00 0.00 C ATOM 406 C ALA A 50 5.865 4.403 -5.410 1.00 0.00 C ATOM 407 O ALA A 50 4.740 4.457 -4.954 1.00 0.00 O ATOM 408 CB ALA A 50 6.443 5.322 -7.677 1.00 0.00 C ATOM 0 H ALA A 50 8.555 5.731 -6.630 1.00 0.00 H new ATOM 0 HA ALA A 50 5.899 6.470 -5.900 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.410 5.208 -8.005 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.900 6.161 -8.202 1.00 0.00 H new ATOM 0 HB3 ALA A 50 6.997 4.410 -7.899 1.00 0.00 H new ATOM 414 N LEU A 51 6.600 3.332 -5.271 1.00 0.00 N ATOM 415 CA LEU A 51 6.063 2.143 -4.546 1.00 0.00 C ATOM 416 C LEU A 51 5.882 2.465 -3.059 1.00 0.00 C ATOM 417 O LEU A 51 4.839 2.226 -2.484 1.00 0.00 O ATOM 418 CB LEU A 51 7.123 1.054 -4.732 1.00 0.00 C ATOM 419 CG LEU A 51 6.447 -0.319 -4.769 1.00 0.00 C ATOM 420 CD1 LEU A 51 5.368 -0.390 -3.687 1.00 0.00 C ATOM 421 CD2 LEU A 51 5.803 -0.537 -6.141 1.00 0.00 C ATOM 0 H LEU A 51 7.550 3.229 -5.628 1.00 0.00 H new ATOM 0 HA LEU A 51 5.089 1.835 -4.925 1.00 0.00 H new ATOM 0 HB2 LEU A 51 7.675 1.224 -5.656 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.846 1.093 -3.917 1.00 0.00 H new ATOM 0 HG LEU A 51 7.194 -1.092 -4.589 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.888 -1.368 -3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 51 5.823 -0.237 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.623 0.385 -3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.322 -1.515 -6.166 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.058 0.238 -6.321 1.00 0.00 H new ATOM 0 HD23 LEU A 51 6.570 -0.490 -6.914 1.00 0.00 H new ATOM 433 N ALA A 52 6.890 3.007 -2.433 1.00 0.00 N ATOM 434 CA ALA A 52 6.771 3.359 -0.989 1.00 0.00 C ATOM 435 C ALA A 52 5.574 4.289 -0.765 1.00 0.00 C ATOM 436 O ALA A 52 4.806 4.116 0.160 1.00 0.00 O ATOM 437 CB ALA A 52 8.077 4.077 -0.651 1.00 0.00 C ATOM 0 H ALA A 52 7.792 3.222 -2.859 1.00 0.00 H new ATOM 0 HA ALA A 52 6.611 2.482 -0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.070 4.371 0.399 1.00 0.00 H new ATOM 0 HB2 ALA A 52 8.918 3.408 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.176 4.965 -1.275 1.00 0.00 H new ATOM 443 N ILE A 53 5.410 5.274 -1.605 1.00 0.00 N ATOM 444 CA ILE A 53 4.251 6.199 -1.455 1.00 0.00 C ATOM 445 C ILE A 53 2.937 5.447 -1.685 1.00 0.00 C ATOM 446 O ILE A 53 1.982 5.610 -0.954 1.00 0.00 O ATOM 447 CB ILE A 53 4.454 7.265 -2.534 1.00 0.00 C ATOM 448 CG1 ILE A 53 5.760 8.017 -2.266 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.283 8.250 -2.504 1.00 0.00 C ATOM 450 CD1 ILE A 53 6.037 8.987 -3.417 1.00 0.00 C ATOM 0 H ILE A 53 6.029 5.478 -2.389 1.00 0.00 H new ATOM 0 HA ILE A 53 4.196 6.633 -0.456 1.00 0.00 H new ATOM 0 HB ILE A 53 4.502 6.788 -3.513 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.691 8.563 -1.325 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.584 7.311 -2.165 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.427 9.010 -3.272 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.352 7.715 -2.693 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.235 8.728 -1.526 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.967 9.522 -3.226 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.124 8.430 -4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.217 9.701 -3.496 1.00 0.00 H new ATOM 462 N PHE A 54 2.882 4.628 -2.700 1.00 0.00 N ATOM 463 CA PHE A 54 1.634 3.857 -2.971 1.00 0.00 C ATOM 464 C PHE A 54 1.207 3.073 -1.724 1.00 0.00 C ATOM 465 O PHE A 54 0.049 3.054 -1.359 1.00 0.00 O ATOM 466 CB PHE A 54 2.002 2.902 -4.106 1.00 0.00 C ATOM 467 CG PHE A 54 0.773 2.147 -4.553 1.00 0.00 C ATOM 468 CD1 PHE A 54 -0.096 2.716 -5.493 1.00 0.00 C ATOM 469 CD2 PHE A 54 0.502 0.879 -4.028 1.00 0.00 C ATOM 470 CE1 PHE A 54 -1.233 2.016 -5.908 1.00 0.00 C ATOM 471 CE2 PHE A 54 -0.636 0.177 -4.443 1.00 0.00 C ATOM 472 CZ PHE A 54 -1.505 0.746 -5.383 1.00 0.00 C ATOM 0 H PHE A 54 3.647 4.459 -3.353 1.00 0.00 H new ATOM 0 HA PHE A 54 0.798 4.505 -3.235 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.422 3.460 -4.943 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.769 2.203 -3.772 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.112 3.696 -5.897 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.171 0.441 -3.302 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.902 2.455 -6.634 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.844 -0.803 -4.039 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.384 0.206 -5.703 1.00 0.00 H new ATOM 482 N ILE A 55 2.132 2.423 -1.071 1.00 0.00 N ATOM 483 CA ILE A 55 1.779 1.662 0.164 1.00 0.00 C ATOM 484 C ILE A 55 1.292 2.616 1.258 1.00 0.00 C ATOM 485 O ILE A 55 0.318 2.356 1.936 1.00 0.00 O ATOM 486 CB ILE A 55 3.077 0.977 0.593 1.00 0.00 C ATOM 487 CG1 ILE A 55 3.528 0.005 -0.498 1.00 0.00 C ATOM 488 CG2 ILE A 55 2.839 0.208 1.895 1.00 0.00 C ATOM 489 CD1 ILE A 55 4.895 -0.574 -0.130 1.00 0.00 C ATOM 0 H ILE A 55 3.116 2.385 -1.338 1.00 0.00 H new ATOM 0 HA ILE A 55 0.976 0.946 -0.012 1.00 0.00 H new ATOM 0 HB ILE A 55 3.850 1.729 0.749 1.00 0.00 H new ATOM 0 HG12 ILE A 55 2.799 -0.798 -0.609 1.00 0.00 H new ATOM 0 HG13 ILE A 55 3.585 0.519 -1.457 1.00 0.00 H new ATOM 0 HG21 ILE A 55 3.763 -0.281 2.203 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.518 0.901 2.673 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.066 -0.544 1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 55 5.218 -1.267 -0.907 1.00 0.00 H new ATOM 0 HD12 ILE A 55 5.621 0.235 -0.041 1.00 0.00 H new ATOM 0 HD13 ILE A 55 4.822 -1.103 0.820 1.00 0.00 H new ATOM 501 N GLY A 56 1.969 3.718 1.440 1.00 0.00 N ATOM 502 CA GLY A 56 1.538 4.697 2.479 1.00 0.00 C ATOM 503 C GLY A 56 0.072 5.080 2.260 1.00 0.00 C ATOM 504 O GLY A 56 -0.731 5.037 3.170 1.00 0.00 O ATOM 0 H GLY A 56 2.802 3.982 0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.666 4.266 3.472 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.166 5.587 2.435 1.00 0.00 H new ATOM 508 N LEU A 57 -0.284 5.457 1.063 1.00 0.00 N ATOM 509 CA LEU A 57 -1.710 5.785 0.781 1.00 0.00 C ATOM 510 C LEU A 57 -2.593 4.551 0.984 1.00 0.00 C ATOM 511 O LEU A 57 -3.711 4.645 1.451 1.00 0.00 O ATOM 512 CB LEU A 57 -1.734 6.225 -0.684 1.00 0.00 C ATOM 513 CG LEU A 57 -3.105 6.814 -1.019 1.00 0.00 C ATOM 514 CD1 LEU A 57 -2.965 7.790 -2.189 1.00 0.00 C ATOM 515 CD2 LEU A 57 -4.062 5.687 -1.409 1.00 0.00 C ATOM 0 H LEU A 57 0.349 5.552 0.269 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.092 6.559 1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.955 6.965 -0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.523 5.375 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.498 7.340 -0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.941 8.211 -2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.281 8.593 -1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.573 7.262 -3.058 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.039 6.106 -1.648 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.670 5.162 -2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.160 4.989 -0.578 1.00 0.00 H new ATOM 527 N THR A 58 -2.100 3.394 0.634 1.00 0.00 N ATOM 528 CA THR A 58 -2.909 2.153 0.809 1.00 0.00 C ATOM 529 C THR A 58 -3.169 1.886 2.295 1.00 0.00 C ATOM 530 O THR A 58 -4.285 1.639 2.705 1.00 0.00 O ATOM 531 CB THR A 58 -2.051 1.037 0.213 1.00 0.00 C ATOM 532 OG1 THR A 58 -1.740 1.349 -1.138 1.00 0.00 O ATOM 533 CG2 THR A 58 -2.816 -0.285 0.271 1.00 0.00 C ATOM 0 H THR A 58 -1.172 3.254 0.234 1.00 0.00 H new ATOM 0 HA THR A 58 -3.883 2.229 0.326 1.00 0.00 H new ATOM 0 HB THR A 58 -1.128 0.944 0.786 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.822 1.687 -1.193 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.203 -1.079 -0.154 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.051 -0.524 1.308 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.741 -0.196 -0.299 1.00 0.00 H new ATOM 541 N ILE A 59 -2.142 1.918 3.099 1.00 0.00 N ATOM 542 CA ILE A 59 -2.328 1.697 4.563 1.00 0.00 C ATOM 543 C ILE A 59 -3.143 2.835 5.192 1.00 0.00 C ATOM 544 O ILE A 59 -4.020 2.603 6.000 1.00 0.00 O ATOM 545 CB ILE A 59 -0.912 1.658 5.137 1.00 0.00 C ATOM 546 CG1 ILE A 59 -0.151 0.483 4.517 1.00 0.00 C ATOM 547 CG2 ILE A 59 -0.978 1.472 6.654 1.00 0.00 C ATOM 548 CD1 ILE A 59 1.310 0.528 4.972 1.00 0.00 C ATOM 0 H ILE A 59 -1.180 2.088 2.806 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.880 0.780 4.771 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.400 2.593 4.908 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.608 -0.460 4.817 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -0.207 0.532 3.430 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.033 1.444 7.061 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.526 2.303 7.099 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -1.488 0.536 6.884 1.00 0.00 H new ATOM 0 HD11 ILE A 59 1.854 -0.308 4.532 1.00 0.00 H new ATOM 0 HD12 ILE A 59 1.763 1.466 4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 59 1.355 0.458 6.059 1.00 0.00 H new ATOM 560 N TYR A 60 -2.872 4.058 4.829 1.00 0.00 N ATOM 561 CA TYR A 60 -3.647 5.191 5.415 1.00 0.00 C ATOM 562 C TYR A 60 -5.136 5.026 5.091 1.00 0.00 C ATOM 563 O TYR A 60 -5.988 5.123 5.954 1.00 0.00 O ATOM 564 CB TYR A 60 -3.102 6.453 4.738 1.00 0.00 C ATOM 565 CG TYR A 60 -1.864 6.937 5.456 1.00 0.00 C ATOM 566 CD1 TYR A 60 -1.864 7.039 6.852 1.00 0.00 C ATOM 567 CD2 TYR A 60 -0.715 7.274 4.730 1.00 0.00 C ATOM 568 CE1 TYR A 60 -0.716 7.479 7.522 1.00 0.00 C ATOM 569 CE2 TYR A 60 0.433 7.714 5.399 1.00 0.00 C ATOM 570 CZ TYR A 60 0.432 7.815 6.795 1.00 0.00 C ATOM 571 OH TYR A 60 1.563 8.247 7.456 1.00 0.00 O ATOM 0 H TYR A 60 -2.152 4.323 4.156 1.00 0.00 H new ATOM 0 HA TYR A 60 -3.547 5.236 6.499 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -2.867 6.242 3.695 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.862 7.234 4.742 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -2.750 6.778 7.412 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.715 7.194 3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.716 7.559 8.599 1.00 0.00 H new ATOM 0 HE2 TYR A 60 1.319 7.975 4.839 1.00 0.00 H new ATOM 0 HH TYR A 60 2.270 8.438 6.805 1.00 0.00 H new ATOM 581 N ALA A 61 -5.455 4.786 3.848 1.00 0.00 N ATOM 582 CA ALA A 61 -6.883 4.589 3.461 1.00 0.00 C ATOM 583 C ALA A 61 -7.497 3.408 4.218 1.00 0.00 C ATOM 584 O ALA A 61 -8.623 3.470 4.672 1.00 0.00 O ATOM 585 CB ALA A 61 -6.847 4.299 1.962 1.00 0.00 C ATOM 0 H ALA A 61 -4.786 4.718 3.081 1.00 0.00 H new ATOM 0 HA ALA A 61 -7.492 5.461 3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.862 4.141 1.597 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -6.401 5.144 1.438 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -6.253 3.404 1.779 1.00 0.00 H new ATOM 591 N ILE A 62 -6.776 2.329 4.347 1.00 0.00 N ATOM 592 CA ILE A 62 -7.328 1.147 5.067 1.00 0.00 C ATOM 593 C ILE A 62 -7.603 1.483 6.537 1.00 0.00 C ATOM 594 O ILE A 62 -8.646 1.158 7.069 1.00 0.00 O ATOM 595 CB ILE A 62 -6.246 0.078 4.954 1.00 0.00 C ATOM 596 CG1 ILE A 62 -6.143 -0.379 3.499 1.00 0.00 C ATOM 597 CG2 ILE A 62 -6.613 -1.115 5.838 1.00 0.00 C ATOM 598 CD1 ILE A 62 -4.840 -1.153 3.302 1.00 0.00 C ATOM 0 H ILE A 62 -5.829 2.214 3.985 1.00 0.00 H new ATOM 0 HA ILE A 62 -8.277 0.819 4.644 1.00 0.00 H new ATOM 0 HB ILE A 62 -5.290 0.488 5.279 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.995 -1.008 3.243 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -6.171 0.483 2.832 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.840 -1.879 5.757 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -6.694 -0.788 6.875 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -7.567 -1.529 5.513 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.764 -1.480 2.265 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.994 -0.509 3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.831 -2.023 3.958 1.00 0.00 H new ATOM 610 N GLN A 63 -6.680 2.123 7.198 1.00 0.00 N ATOM 611 CA GLN A 63 -6.905 2.482 8.629 1.00 0.00 C ATOM 612 C GLN A 63 -8.123 3.398 8.760 1.00 0.00 C ATOM 613 O GLN A 63 -8.911 3.271 9.675 1.00 0.00 O ATOM 614 CB GLN A 63 -5.638 3.212 9.065 1.00 0.00 C ATOM 615 CG GLN A 63 -4.459 2.237 9.045 1.00 0.00 C ATOM 616 CD GLN A 63 -3.174 2.983 9.408 1.00 0.00 C ATOM 617 OE1 GLN A 63 -3.132 4.197 9.372 1.00 0.00 O ATOM 618 NE2 GLN A 63 -2.117 2.303 9.756 1.00 0.00 N ATOM 0 H GLN A 63 -5.781 2.413 6.812 1.00 0.00 H new ATOM 0 HA GLN A 63 -7.099 1.604 9.245 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -5.441 4.052 8.399 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.768 3.623 10.066 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.633 1.425 9.751 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -4.363 1.785 8.058 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.153 1.284 9.786 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -1.254 2.790 9.998 1.00 0.00 H new ATOM 627 N ARG A 64 -8.285 4.318 7.852 1.00 0.00 N ATOM 628 CA ARG A 64 -9.455 5.239 7.930 1.00 0.00 C ATOM 629 C ARG A 64 -10.752 4.459 7.706 1.00 0.00 C ATOM 630 O ARG A 64 -11.682 4.545 8.484 1.00 0.00 O ATOM 631 CB ARG A 64 -9.238 6.250 6.806 1.00 0.00 C ATOM 632 CG ARG A 64 -10.325 7.322 6.870 1.00 0.00 C ATOM 633 CD ARG A 64 -10.178 8.270 5.680 1.00 0.00 C ATOM 634 NE ARG A 64 -8.817 8.855 5.824 1.00 0.00 N ATOM 635 CZ ARG A 64 -8.089 9.081 4.766 1.00 0.00 C ATOM 636 NH1 ARG A 64 -7.970 8.162 3.847 1.00 0.00 N ATOM 637 NH2 ARG A 64 -7.477 10.225 4.628 1.00 0.00 N ATOM 0 H ARG A 64 -7.661 4.473 7.061 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.537 5.724 8.903 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.254 6.709 6.900 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.265 5.747 5.839 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -11.311 6.857 6.858 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -10.247 7.879 7.804 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -10.281 7.737 4.735 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -10.945 9.045 5.695 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.454 9.079 6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.447 7.267 3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -7.401 8.339 3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -7.568 10.942 5.348 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -6.907 10.402 3.801 1.00 0.00 H new ATOM 651 N LYS A 65 -10.821 3.697 6.650 1.00 0.00 N ATOM 652 CA LYS A 65 -12.047 2.887 6.395 1.00 0.00 C ATOM 653 C LYS A 65 -12.323 1.962 7.583 1.00 0.00 C ATOM 654 O LYS A 65 -13.423 1.909 8.097 1.00 0.00 O ATOM 655 CB LYS A 65 -11.731 2.079 5.135 1.00 0.00 C ATOM 656 CG LYS A 65 -11.606 3.029 3.943 1.00 0.00 C ATOM 657 CD LYS A 65 -11.392 2.224 2.660 1.00 0.00 C ATOM 658 CE LYS A 65 -11.151 3.183 1.491 1.00 0.00 C ATOM 659 NZ LYS A 65 -9.693 3.081 1.204 1.00 0.00 N ATOM 0 H LYS A 65 -10.083 3.600 5.953 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.936 3.504 6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -10.804 1.522 5.269 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -12.518 1.348 4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -12.506 3.638 3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.772 3.713 4.097 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.540 1.554 2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -12.263 1.601 2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.745 2.902 0.621 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -11.431 4.203 1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.394 3.895 0.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.163 3.075 2.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.502 2.201 0.683 1.00 0.00 H new ATOM 673 N ARG A 66 -11.332 1.238 8.030 1.00 0.00 N ATOM 674 CA ARG A 66 -11.534 0.347 9.208 1.00 0.00 C ATOM 675 C ARG A 66 -11.993 1.175 10.412 1.00 0.00 C ATOM 676 O ARG A 66 -12.839 0.760 11.179 1.00 0.00 O ATOM 677 CB ARG A 66 -10.163 -0.279 9.474 1.00 0.00 C ATOM 678 CG ARG A 66 -9.812 -1.241 8.335 1.00 0.00 C ATOM 679 CD ARG A 66 -8.430 -1.851 8.583 1.00 0.00 C ATOM 680 NE ARG A 66 -8.609 -2.758 9.753 1.00 0.00 N ATOM 681 CZ ARG A 66 -7.627 -3.525 10.141 1.00 0.00 C ATOM 682 NH1 ARG A 66 -6.471 -3.002 10.446 1.00 0.00 N ATOM 683 NH2 ARG A 66 -7.801 -4.816 10.226 1.00 0.00 N ATOM 0 H ARG A 66 -10.393 1.225 7.631 1.00 0.00 H new ATOM 0 HA ARG A 66 -12.296 -0.412 9.031 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -9.405 0.500 9.553 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -10.173 -0.812 10.425 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -10.562 -2.030 8.268 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -9.821 -0.711 7.383 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -8.079 -2.400 7.709 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -7.690 -1.079 8.793 1.00 0.00 H new ATOM 0 HE ARG A 66 -9.499 -2.779 10.250 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.335 -1.993 10.381 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -5.704 -3.602 10.749 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -8.705 -5.226 9.989 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -7.033 -5.415 10.529 1.00 0.00 H new ATOM 697 N GLN A 67 -11.445 2.349 10.578 1.00 0.00 N ATOM 698 CA GLN A 67 -11.850 3.211 11.726 1.00 0.00 C ATOM 699 C GLN A 67 -11.542 4.677 11.411 1.00 0.00 C ATOM 700 O GLN A 67 -10.617 4.984 10.686 1.00 0.00 O ATOM 701 CB GLN A 67 -11.006 2.726 12.906 1.00 0.00 C ATOM 702 CG GLN A 67 -11.435 3.464 14.178 1.00 0.00 C ATOM 703 CD GLN A 67 -10.613 2.957 15.364 1.00 0.00 C ATOM 704 OE1 GLN A 67 -9.869 2.006 15.240 1.00 0.00 O ATOM 705 NE2 GLN A 67 -10.720 3.556 16.519 1.00 0.00 N ATOM 0 H GLN A 67 -10.733 2.749 9.967 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.917 3.146 11.938 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -11.129 1.651 13.037 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -9.949 2.904 12.708 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -11.291 4.537 14.054 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -12.497 3.304 14.363 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -11.345 4.355 16.623 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -10.178 3.225 17.317 1.00 0.00 H new ATOM 714 N ALA A 68 -12.311 5.584 11.945 1.00 0.00 N ATOM 715 CA ALA A 68 -12.059 7.027 11.669 1.00 0.00 C ATOM 716 C ALA A 68 -12.707 7.900 12.748 1.00 0.00 C ATOM 717 O ALA A 68 -13.423 7.417 13.603 1.00 0.00 O ATOM 718 CB ALA A 68 -12.709 7.287 10.310 1.00 0.00 C ATOM 0 H ALA A 68 -13.102 5.390 12.559 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.995 7.265 11.668 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -12.568 8.332 10.033 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -12.248 6.647 9.558 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.775 7.068 10.369 1.00 0.00 H new ATOM 724 N ASP A 69 -12.464 9.181 12.715 1.00 0.00 N ATOM 725 CA ASP A 69 -13.068 10.080 13.739 1.00 0.00 C ATOM 726 C ASP A 69 -13.515 11.394 13.090 1.00 0.00 C ATOM 727 O ASP A 69 -13.096 11.734 12.002 1.00 0.00 O ATOM 728 CB ASP A 69 -11.950 10.337 14.751 1.00 0.00 C ATOM 729 CG ASP A 69 -10.816 11.110 14.075 1.00 0.00 C ATOM 730 OD1 ASP A 69 -11.013 12.280 13.787 1.00 0.00 O ATOM 731 OD2 ASP A 69 -9.771 10.520 13.857 1.00 0.00 O ATOM 0 H ASP A 69 -11.874 9.644 12.024 1.00 0.00 H new ATOM 0 HA ASP A 69 -13.948 9.640 14.207 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -12.336 10.904 15.599 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -11.576 9.391 15.143 1.00 0.00 H new TER 736 ASP A 69