USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=7 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 20:sc= 0.815 USER MOD Single : A 37 SER OG : rot 180:sc= 0 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 110:sc= 1.13 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -17.115 -3.309 3.225 1.00 0.00 N ATOM 2 CA THR A 24 -16.112 -4.386 2.982 1.00 0.00 C ATOM 3 C THR A 24 -14.730 -3.931 3.459 1.00 0.00 C ATOM 4 O THR A 24 -13.934 -3.447 2.680 1.00 0.00 O ATOM 5 CB THR A 24 -16.118 -4.596 1.467 1.00 0.00 C ATOM 6 OG1 THR A 24 -17.274 -3.987 0.911 1.00 0.00 O ATOM 7 CG2 THR A 24 -16.127 -6.095 1.159 1.00 0.00 C ATOM 0 HA THR A 24 -16.348 -5.305 3.520 1.00 0.00 H new ATOM 0 HB THR A 24 -15.226 -4.144 1.032 1.00 0.00 H new ATOM 0 HG1 THR A 24 -17.630 -3.326 1.541 1.00 0.00 H new ATOM 0 HG21 THR A 24 -16.131 -6.245 0.079 1.00 0.00 H new ATOM 0 HG22 THR A 24 -15.238 -6.560 1.586 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.018 -6.550 1.592 1.00 0.00 H new ATOM 15 N PRO A 25 -14.493 -4.102 4.731 1.00 0.00 N ATOM 16 CA PRO A 25 -13.189 -3.714 5.321 1.00 0.00 C ATOM 17 C PRO A 25 -12.115 -4.749 4.972 1.00 0.00 C ATOM 18 O PRO A 25 -11.038 -4.413 4.522 1.00 0.00 O ATOM 19 CB PRO A 25 -13.465 -3.696 6.822 1.00 0.00 C ATOM 20 CG PRO A 25 -14.604 -4.645 7.017 1.00 0.00 C ATOM 21 CD PRO A 25 -15.397 -4.658 5.735 1.00 0.00 C ATOM 0 HA PRO A 25 -12.818 -2.758 4.951 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.588 -4.010 7.388 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.723 -2.694 7.164 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -14.237 -5.644 7.252 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -15.229 -4.330 7.853 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -15.707 -5.669 5.472 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -16.304 -4.060 5.825 1.00 0.00 H new ATOM 29 N VAL A 26 -12.403 -6.004 5.180 1.00 0.00 N ATOM 30 CA VAL A 26 -11.403 -7.064 4.864 1.00 0.00 C ATOM 31 C VAL A 26 -10.980 -6.975 3.394 1.00 0.00 C ATOM 32 O VAL A 26 -9.853 -7.264 3.044 1.00 0.00 O ATOM 33 CB VAL A 26 -12.127 -8.381 5.137 1.00 0.00 C ATOM 34 CG1 VAL A 26 -13.150 -8.644 4.029 1.00 0.00 C ATOM 35 CG2 VAL A 26 -11.106 -9.522 5.169 1.00 0.00 C ATOM 0 H VAL A 26 -13.289 -6.342 5.556 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.495 -6.966 5.459 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.641 -8.322 6.096 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -13.666 -9.584 4.225 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -13.875 -7.831 4.003 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -12.638 -8.705 3.068 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -11.619 -10.464 5.364 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.594 -9.579 4.208 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.377 -9.336 5.958 1.00 0.00 H new ATOM 45 N LEU A 27 -11.876 -6.579 2.533 1.00 0.00 N ATOM 46 CA LEU A 27 -11.531 -6.483 1.085 1.00 0.00 C ATOM 47 C LEU A 27 -10.335 -5.547 0.886 1.00 0.00 C ATOM 48 O LEU A 27 -9.476 -5.785 0.062 1.00 0.00 O ATOM 49 CB LEU A 27 -12.778 -5.900 0.420 1.00 0.00 C ATOM 50 CG LEU A 27 -12.864 -6.390 -1.025 1.00 0.00 C ATOM 51 CD1 LEU A 27 -11.562 -6.056 -1.756 1.00 0.00 C ATOM 52 CD2 LEU A 27 -13.078 -7.906 -1.035 1.00 0.00 C ATOM 0 H LEU A 27 -12.833 -6.317 2.769 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.254 -7.449 0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -13.670 -6.200 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -12.740 -4.811 0.444 1.00 0.00 H new ATOM 0 HG LEU A 27 -13.698 -5.899 -1.526 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.623 -6.406 -2.787 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.406 -4.977 -1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.727 -6.547 -1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.140 -8.258 -2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.242 -8.395 -0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.004 -8.146 -0.513 1.00 0.00 H new ATOM 64 N VAL A 28 -10.280 -4.484 1.638 1.00 0.00 N ATOM 65 CA VAL A 28 -9.147 -3.525 1.498 1.00 0.00 C ATOM 66 C VAL A 28 -7.818 -4.217 1.819 1.00 0.00 C ATOM 67 O VAL A 28 -6.836 -4.046 1.124 1.00 0.00 O ATOM 68 CB VAL A 28 -9.445 -2.427 2.517 1.00 0.00 C ATOM 69 CG1 VAL A 28 -8.273 -1.447 2.580 1.00 0.00 C ATOM 70 CG2 VAL A 28 -10.713 -1.681 2.095 1.00 0.00 C ATOM 0 H VAL A 28 -10.972 -4.236 2.345 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.055 -3.133 0.485 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.590 -2.874 3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -8.491 -0.666 3.308 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.369 -1.979 2.878 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.122 -0.997 1.599 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.931 -0.896 2.819 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -10.563 -1.236 1.111 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.549 -2.379 2.054 1.00 0.00 H new ATOM 80 N ILE A 29 -7.780 -4.994 2.867 1.00 0.00 N ATOM 81 CA ILE A 29 -6.517 -5.706 3.220 1.00 0.00 C ATOM 82 C ILE A 29 -6.172 -6.741 2.148 1.00 0.00 C ATOM 83 O ILE A 29 -5.023 -6.940 1.809 1.00 0.00 O ATOM 84 CB ILE A 29 -6.813 -6.393 4.553 1.00 0.00 C ATOM 85 CG1 ILE A 29 -7.144 -5.336 5.608 1.00 0.00 C ATOM 86 CG2 ILE A 29 -5.588 -7.192 5.000 1.00 0.00 C ATOM 87 CD1 ILE A 29 -7.634 -6.024 6.884 1.00 0.00 C ATOM 0 H ILE A 29 -8.566 -5.167 3.493 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.666 -5.028 3.288 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.661 -7.067 4.433 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.262 -4.733 5.823 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.909 -4.658 5.231 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.800 -7.682 5.951 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.351 -7.945 4.249 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.739 -6.519 5.120 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.870 -5.271 7.636 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.527 -6.608 6.662 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.854 -6.684 7.264 1.00 0.00 H new ATOM 99 N LEU A 30 -7.160 -7.404 1.612 1.00 0.00 N ATOM 100 CA LEU A 30 -6.890 -8.436 0.570 1.00 0.00 C ATOM 101 C LEU A 30 -6.264 -7.793 -0.671 1.00 0.00 C ATOM 102 O LEU A 30 -5.327 -8.310 -1.245 1.00 0.00 O ATOM 103 CB LEU A 30 -8.262 -9.020 0.237 1.00 0.00 C ATOM 104 CG LEU A 30 -8.093 -10.237 -0.673 1.00 0.00 C ATOM 105 CD1 LEU A 30 -9.296 -11.167 -0.509 1.00 0.00 C ATOM 106 CD2 LEU A 30 -8.001 -9.773 -2.127 1.00 0.00 C ATOM 0 H LEU A 30 -8.143 -7.276 1.851 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.190 -9.198 0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.779 -9.307 1.153 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -8.879 -8.268 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.182 -10.772 -0.403 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.176 -12.035 -1.158 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -9.363 -11.496 0.528 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.207 -10.634 -0.781 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.880 -10.639 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.913 -9.240 -2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.144 -9.109 -2.244 1.00 0.00 H new ATOM 118 N LEU A 31 -6.777 -6.669 -1.091 1.00 0.00 N ATOM 119 CA LEU A 31 -6.207 -5.990 -2.291 1.00 0.00 C ATOM 120 C LEU A 31 -4.755 -5.578 -2.032 1.00 0.00 C ATOM 121 O LEU A 31 -3.892 -5.751 -2.869 1.00 0.00 O ATOM 122 CB LEU A 31 -7.087 -4.759 -2.502 1.00 0.00 C ATOM 123 CG LEU A 31 -6.728 -4.102 -3.835 1.00 0.00 C ATOM 124 CD1 LEU A 31 -7.932 -3.319 -4.361 1.00 0.00 C ATOM 125 CD2 LEU A 31 -5.550 -3.147 -3.630 1.00 0.00 C ATOM 0 H LEU A 31 -7.566 -6.191 -0.656 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.197 -6.639 -3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.139 -5.045 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.944 -4.052 -1.685 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.453 -4.872 -4.556 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.675 -2.851 -5.311 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.772 -3.998 -4.506 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.208 -2.549 -3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.293 -2.678 -4.580 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.826 -2.378 -2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.691 -3.704 -3.256 1.00 0.00 H new ATOM 137 N GLY A 32 -4.478 -5.035 -0.878 1.00 0.00 N ATOM 138 CA GLY A 32 -3.080 -4.618 -0.568 1.00 0.00 C ATOM 139 C GLY A 32 -2.177 -5.852 -0.528 1.00 0.00 C ATOM 140 O GLY A 32 -1.045 -5.820 -0.967 1.00 0.00 O ATOM 0 H GLY A 32 -5.158 -4.862 -0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.723 -3.917 -1.322 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.048 -4.099 0.390 1.00 0.00 H new ATOM 144 N VAL A 33 -2.672 -6.940 -0.002 1.00 0.00 N ATOM 145 CA VAL A 33 -1.843 -8.176 0.083 1.00 0.00 C ATOM 146 C VAL A 33 -1.375 -8.599 -1.313 1.00 0.00 C ATOM 147 O VAL A 33 -0.224 -8.931 -1.519 1.00 0.00 O ATOM 148 CB VAL A 33 -2.777 -9.234 0.673 1.00 0.00 C ATOM 149 CG1 VAL A 33 -2.097 -10.603 0.623 1.00 0.00 C ATOM 150 CG2 VAL A 33 -3.097 -8.877 2.126 1.00 0.00 C ATOM 0 H VAL A 33 -3.617 -7.026 0.373 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.948 -8.032 0.688 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.700 -9.267 0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.764 -11.356 1.044 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.868 -10.858 -0.412 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.174 -10.572 1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.763 -9.630 2.548 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.174 -8.844 2.704 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.583 -7.902 2.163 1.00 0.00 H new ATOM 160 N VAL A 34 -2.263 -8.597 -2.268 1.00 0.00 N ATOM 161 CA VAL A 34 -1.876 -8.983 -3.656 1.00 0.00 C ATOM 162 C VAL A 34 -0.784 -8.053 -4.192 1.00 0.00 C ATOM 163 O VAL A 34 0.141 -8.485 -4.853 1.00 0.00 O ATOM 164 CB VAL A 34 -3.158 -8.828 -4.472 1.00 0.00 C ATOM 165 CG1 VAL A 34 -2.851 -9.046 -5.955 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.184 -9.865 -4.008 1.00 0.00 C ATOM 0 H VAL A 34 -3.244 -8.344 -2.147 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.473 -9.995 -3.704 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.560 -7.825 -4.328 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.766 -8.935 -6.536 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.119 -8.310 -6.287 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.449 -10.049 -6.100 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.100 -9.756 -4.589 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.780 -10.867 -4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.404 -9.711 -2.952 1.00 0.00 H new ATOM 176 N GLY A 35 -0.882 -6.780 -3.921 1.00 0.00 N ATOM 177 CA GLY A 35 0.155 -5.833 -4.420 1.00 0.00 C ATOM 178 C GLY A 35 1.525 -6.216 -3.855 1.00 0.00 C ATOM 179 O GLY A 35 2.524 -6.174 -4.546 1.00 0.00 O ATOM 0 H GLY A 35 -1.633 -6.356 -3.377 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.183 -5.852 -5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.098 -4.815 -4.125 1.00 0.00 H new ATOM 183 N LEU A 36 1.585 -6.587 -2.606 1.00 0.00 N ATOM 184 CA LEU A 36 2.895 -6.972 -2.003 1.00 0.00 C ATOM 185 C LEU A 36 3.509 -8.155 -2.759 1.00 0.00 C ATOM 186 O LEU A 36 4.704 -8.218 -2.969 1.00 0.00 O ATOM 187 CB LEU A 36 2.567 -7.373 -0.564 1.00 0.00 C ATOM 188 CG LEU A 36 2.006 -6.168 0.191 1.00 0.00 C ATOM 189 CD1 LEU A 36 1.762 -6.551 1.651 1.00 0.00 C ATOM 190 CD2 LEU A 36 3.010 -5.014 0.129 1.00 0.00 C ATOM 0 H LEU A 36 0.785 -6.641 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 36 3.619 -6.159 -2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.842 -8.187 -0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.464 -7.742 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 36 1.067 -5.858 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.362 -5.692 2.190 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.048 -7.373 1.697 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.702 -6.861 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.610 -4.155 0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.949 -5.324 0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.186 -4.741 -0.911 1.00 0.00 H new ATOM 202 N SER A 37 2.700 -9.095 -3.164 1.00 0.00 N ATOM 203 CA SER A 37 3.233 -10.275 -3.905 1.00 0.00 C ATOM 204 C SER A 37 3.949 -9.834 -5.187 1.00 0.00 C ATOM 205 O SER A 37 5.055 -10.255 -5.467 1.00 0.00 O ATOM 206 CB SER A 37 1.999 -11.112 -4.240 1.00 0.00 C ATOM 207 OG SER A 37 2.408 -12.363 -4.776 1.00 0.00 O ATOM 0 H SER A 37 1.691 -9.098 -3.014 1.00 0.00 H new ATOM 0 HA SER A 37 3.965 -10.832 -3.319 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.397 -11.267 -3.345 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.372 -10.584 -4.958 1.00 0.00 H new ATOM 0 HG SER A 37 1.618 -12.901 -4.990 1.00 0.00 H new ATOM 213 N ALA A 38 3.329 -8.996 -5.971 1.00 0.00 N ATOM 214 CA ALA A 38 3.997 -8.501 -7.210 1.00 0.00 C ATOM 215 C ALA A 38 5.350 -7.869 -6.871 1.00 0.00 C ATOM 216 O ALA A 38 6.296 -7.958 -7.629 1.00 0.00 O ATOM 217 CB ALA A 38 3.045 -7.451 -7.783 1.00 0.00 C ATOM 0 H ALA A 38 2.390 -8.632 -5.809 1.00 0.00 H new ATOM 0 HA ALA A 38 4.193 -9.305 -7.919 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.467 -7.038 -8.699 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.083 -7.914 -8.003 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.905 -6.651 -7.056 1.00 0.00 H new ATOM 223 N LEU A 39 5.446 -7.225 -5.741 1.00 0.00 N ATOM 224 CA LEU A 39 6.736 -6.586 -5.351 1.00 0.00 C ATOM 225 C LEU A 39 7.401 -7.365 -4.213 1.00 0.00 C ATOM 226 O LEU A 39 7.009 -7.263 -3.067 1.00 0.00 O ATOM 227 CB LEU A 39 6.350 -5.182 -4.887 1.00 0.00 C ATOM 228 CG LEU A 39 5.563 -4.479 -5.992 1.00 0.00 C ATOM 229 CD1 LEU A 39 5.259 -3.042 -5.569 1.00 0.00 C ATOM 230 CD2 LEU A 39 6.394 -4.469 -7.277 1.00 0.00 C ATOM 0 H LEU A 39 4.686 -7.113 -5.069 1.00 0.00 H new ATOM 0 HA LEU A 39 7.451 -6.567 -6.173 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.750 -5.240 -3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.245 -4.609 -4.642 1.00 0.00 H new ATOM 0 HG LEU A 39 4.627 -5.009 -6.167 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.698 -2.542 -6.358 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.669 -3.050 -4.653 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.193 -2.509 -5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.835 -3.968 -8.068 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.329 -3.938 -7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.610 -5.494 -7.579 1.00 0.00 H new ATOM 242 N THR A 40 8.397 -8.149 -4.519 1.00 0.00 N ATOM 243 CA THR A 40 9.079 -8.940 -3.454 1.00 0.00 C ATOM 244 C THR A 40 10.599 -8.911 -3.649 1.00 0.00 C ATOM 245 O THR A 40 11.282 -9.887 -3.405 1.00 0.00 O ATOM 246 CB THR A 40 8.542 -10.364 -3.618 1.00 0.00 C ATOM 247 OG1 THR A 40 8.730 -10.788 -4.961 1.00 0.00 O ATOM 248 CG2 THR A 40 7.053 -10.387 -3.275 1.00 0.00 C ATOM 0 H THR A 40 8.769 -8.277 -5.460 1.00 0.00 H new ATOM 0 HA THR A 40 8.886 -8.540 -2.459 1.00 0.00 H new ATOM 0 HB THR A 40 9.078 -11.037 -2.949 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.388 -11.700 -5.067 1.00 0.00 H new ATOM 0 HG21 THR A 40 6.668 -11.400 -3.391 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.912 -10.061 -2.244 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.515 -9.716 -3.944 1.00 0.00 H new ATOM 256 N GLY A 41 11.136 -7.806 -4.087 1.00 0.00 N ATOM 257 CA GLY A 41 12.609 -7.734 -4.307 1.00 0.00 C ATOM 258 C GLY A 41 13.124 -6.349 -3.910 1.00 0.00 C ATOM 259 O GLY A 41 12.429 -5.361 -4.036 1.00 0.00 O ATOM 0 H GLY A 41 10.621 -6.952 -4.302 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.112 -8.502 -3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.840 -7.932 -5.354 1.00 0.00 H new ATOM 263 N TYR A 42 14.335 -6.270 -3.428 1.00 0.00 N ATOM 264 CA TYR A 42 14.897 -4.945 -3.032 1.00 0.00 C ATOM 265 C TYR A 42 15.013 -4.025 -4.253 1.00 0.00 C ATOM 266 O TYR A 42 14.848 -4.450 -5.381 1.00 0.00 O ATOM 267 CB TYR A 42 16.283 -5.256 -2.467 1.00 0.00 C ATOM 268 CG TYR A 42 16.141 -6.113 -1.231 1.00 0.00 C ATOM 269 CD1 TYR A 42 15.805 -5.523 -0.006 1.00 0.00 C ATOM 270 CD2 TYR A 42 16.347 -7.496 -1.309 1.00 0.00 C ATOM 271 CE1 TYR A 42 15.672 -6.317 1.140 1.00 0.00 C ATOM 272 CE2 TYR A 42 16.214 -8.290 -0.163 1.00 0.00 C ATOM 273 CZ TYR A 42 15.878 -7.700 1.062 1.00 0.00 C ATOM 274 OH TYR A 42 15.748 -8.482 2.191 1.00 0.00 O ATOM 0 H TYR A 42 14.960 -7.065 -3.291 1.00 0.00 H new ATOM 0 HA TYR A 42 14.264 -4.432 -2.308 1.00 0.00 H new ATOM 0 HB2 TYR A 42 16.885 -5.773 -3.214 1.00 0.00 H new ATOM 0 HB3 TYR A 42 16.804 -4.330 -2.223 1.00 0.00 H new ATOM 0 HD1 TYR A 42 15.649 -4.456 0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 42 16.609 -7.950 -2.253 1.00 0.00 H new ATOM 0 HE1 TYR A 42 15.410 -5.863 2.084 1.00 0.00 H new ATOM 0 HE2 TYR A 42 16.370 -9.357 -0.224 1.00 0.00 H new ATOM 0 HH TYR A 42 15.923 -9.419 1.962 1.00 0.00 H new ATOM 284 N LEU A 43 15.304 -2.772 -4.036 1.00 0.00 N ATOM 285 CA LEU A 43 15.414 -1.819 -5.178 1.00 0.00 C ATOM 286 C LEU A 43 15.890 -0.452 -4.675 1.00 0.00 C ATOM 287 O LEU A 43 15.352 0.093 -3.732 1.00 0.00 O ATOM 288 CB LEU A 43 13.998 -1.714 -5.746 1.00 0.00 C ATOM 289 CG LEU A 43 14.014 -0.846 -7.006 1.00 0.00 C ATOM 290 CD1 LEU A 43 14.659 -1.622 -8.155 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.580 -0.474 -7.384 1.00 0.00 C ATOM 0 H LEU A 43 15.471 -2.366 -3.115 1.00 0.00 H new ATOM 0 HA LEU A 43 16.130 -2.153 -5.929 1.00 0.00 H new ATOM 0 HB2 LEU A 43 13.615 -2.707 -5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.328 -1.282 -5.003 1.00 0.00 H new ATOM 0 HG LEU A 43 14.588 0.061 -6.815 1.00 0.00 H new ATOM 0 HD11 LEU A 43 14.670 -1.002 -9.052 1.00 0.00 H new ATOM 0 HD12 LEU A 43 15.681 -1.888 -7.886 1.00 0.00 H new ATOM 0 HD13 LEU A 43 14.087 -2.529 -8.348 1.00 0.00 H new ATOM 0 HD21 LEU A 43 12.589 0.144 -8.281 1.00 0.00 H new ATOM 0 HD22 LEU A 43 12.007 -1.381 -7.574 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.120 0.081 -6.566 1.00 0.00 H new ATOM 303 N ASP A 44 16.895 0.106 -5.295 1.00 0.00 N ATOM 304 CA ASP A 44 17.389 1.445 -4.859 1.00 0.00 C ATOM 305 C ASP A 44 16.332 2.517 -5.139 1.00 0.00 C ATOM 306 O ASP A 44 15.252 2.229 -5.615 1.00 0.00 O ATOM 307 CB ASP A 44 18.642 1.695 -5.697 1.00 0.00 C ATOM 308 CG ASP A 44 19.578 2.644 -4.948 1.00 0.00 C ATOM 309 OD1 ASP A 44 19.183 3.127 -3.899 1.00 0.00 O ATOM 310 OD2 ASP A 44 20.672 2.875 -5.436 1.00 0.00 O ATOM 0 H ASP A 44 17.395 -0.306 -6.083 1.00 0.00 H new ATOM 0 HA ASP A 44 17.599 1.480 -3.790 1.00 0.00 H new ATOM 0 HB2 ASP A 44 19.150 0.752 -5.900 1.00 0.00 H new ATOM 0 HB3 ASP A 44 18.368 2.124 -6.661 1.00 0.00 H new ATOM 315 N TYR A 45 16.634 3.752 -4.848 1.00 0.00 N ATOM 316 CA TYR A 45 15.640 4.839 -5.080 1.00 0.00 C ATOM 317 C TYR A 45 15.972 5.592 -6.371 1.00 0.00 C ATOM 318 O TYR A 45 17.079 6.052 -6.566 1.00 0.00 O ATOM 319 CB TYR A 45 15.774 5.764 -3.870 1.00 0.00 C ATOM 320 CG TYR A 45 16.989 6.643 -4.042 1.00 0.00 C ATOM 321 CD1 TYR A 45 18.244 6.195 -3.613 1.00 0.00 C ATOM 322 CD2 TYR A 45 16.860 7.908 -4.627 1.00 0.00 C ATOM 323 CE1 TYR A 45 19.371 7.011 -3.771 1.00 0.00 C ATOM 324 CE2 TYR A 45 17.986 8.724 -4.786 1.00 0.00 C ATOM 325 CZ TYR A 45 19.242 8.276 -4.357 1.00 0.00 C ATOM 326 OH TYR A 45 20.352 9.081 -4.512 1.00 0.00 O ATOM 0 H TYR A 45 17.527 4.056 -4.459 1.00 0.00 H new ATOM 0 HA TYR A 45 14.626 4.455 -5.188 1.00 0.00 H new ATOM 0 HB2 TYR A 45 14.879 6.378 -3.767 1.00 0.00 H new ATOM 0 HB3 TYR A 45 15.864 5.176 -2.957 1.00 0.00 H new ATOM 0 HD1 TYR A 45 18.343 5.220 -3.160 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.891 8.255 -4.956 1.00 0.00 H new ATOM 0 HE1 TYR A 45 20.339 6.665 -3.441 1.00 0.00 H new ATOM 0 HE2 TYR A 45 17.886 9.699 -5.239 1.00 0.00 H new ATOM 0 HH TYR A 45 20.088 9.924 -4.936 1.00 0.00 H new ATOM 336 N VAL A 46 15.020 5.720 -7.256 1.00 0.00 N ATOM 337 CA VAL A 46 15.282 6.448 -8.531 1.00 0.00 C ATOM 338 C VAL A 46 14.919 7.927 -8.379 1.00 0.00 C ATOM 339 O VAL A 46 14.880 8.457 -7.287 1.00 0.00 O ATOM 340 CB VAL A 46 14.377 5.776 -9.562 1.00 0.00 C ATOM 341 CG1 VAL A 46 12.992 6.423 -9.524 1.00 0.00 C ATOM 342 CG2 VAL A 46 14.982 5.949 -10.958 1.00 0.00 C ATOM 0 H VAL A 46 14.074 5.353 -7.152 1.00 0.00 H new ATOM 0 HA VAL A 46 16.332 6.408 -8.823 1.00 0.00 H new ATOM 0 HB VAL A 46 14.288 4.714 -9.332 1.00 0.00 H new ATOM 0 HG11 VAL A 46 12.346 5.944 -10.260 1.00 0.00 H new ATOM 0 HG12 VAL A 46 12.561 6.303 -8.530 1.00 0.00 H new ATOM 0 HG13 VAL A 46 13.080 7.485 -9.755 1.00 0.00 H new ATOM 0 HG21 VAL A 46 14.338 5.470 -11.696 1.00 0.00 H new ATOM 0 HG22 VAL A 46 15.070 7.011 -11.188 1.00 0.00 H new ATOM 0 HG23 VAL A 46 15.970 5.489 -10.986 1.00 0.00 H new ATOM 352 N LEU A 47 14.654 8.597 -9.467 1.00 0.00 N ATOM 353 CA LEU A 47 14.323 10.048 -9.387 1.00 0.00 C ATOM 354 C LEU A 47 13.057 10.260 -8.553 1.00 0.00 C ATOM 355 O LEU A 47 12.992 11.139 -7.718 1.00 0.00 O ATOM 356 CB LEU A 47 14.085 10.482 -10.833 1.00 0.00 C ATOM 357 CG LEU A 47 15.373 10.318 -11.639 1.00 0.00 C ATOM 358 CD1 LEU A 47 15.144 10.805 -13.071 1.00 0.00 C ATOM 359 CD2 LEU A 47 16.487 11.144 -10.992 1.00 0.00 C ATOM 0 H LEU A 47 14.652 8.203 -10.408 1.00 0.00 H new ATOM 0 HA LEU A 47 15.117 10.624 -8.912 1.00 0.00 H new ATOM 0 HB2 LEU A 47 13.289 9.884 -11.276 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.757 11.521 -10.862 1.00 0.00 H new ATOM 0 HG LEU A 47 15.661 9.267 -11.654 1.00 0.00 H new ATOM 0 HD11 LEU A 47 16.062 10.688 -13.646 1.00 0.00 H new ATOM 0 HD12 LEU A 47 14.350 10.218 -13.532 1.00 0.00 H new ATOM 0 HD13 LEU A 47 14.856 11.856 -13.056 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.406 11.028 -11.566 1.00 0.00 H new ATOM 0 HD22 LEU A 47 16.199 12.195 -10.977 1.00 0.00 H new ATOM 0 HD23 LEU A 47 16.650 10.798 -9.971 1.00 0.00 H new ATOM 371 N LEU A 48 12.049 9.463 -8.778 1.00 0.00 N ATOM 372 CA LEU A 48 10.789 9.618 -7.997 1.00 0.00 C ATOM 373 C LEU A 48 10.368 8.281 -7.379 1.00 0.00 C ATOM 374 O LEU A 48 9.965 7.375 -8.081 1.00 0.00 O ATOM 375 CB LEU A 48 9.748 10.083 -9.017 1.00 0.00 C ATOM 376 CG LEU A 48 9.132 11.404 -8.554 1.00 0.00 C ATOM 377 CD1 LEU A 48 8.563 11.236 -7.144 1.00 0.00 C ATOM 378 CD2 LEU A 48 10.210 12.492 -8.540 1.00 0.00 C ATOM 0 H LEU A 48 12.043 8.712 -9.468 1.00 0.00 H new ATOM 0 HA LEU A 48 10.904 10.322 -7.173 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.213 10.210 -9.995 1.00 0.00 H new ATOM 0 HB3 LEU A 48 8.971 9.327 -9.129 1.00 0.00 H new ATOM 0 HG LEU A 48 8.333 11.690 -9.237 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.124 12.178 -6.814 1.00 0.00 H new ATOM 0 HD12 LEU A 48 7.797 10.461 -7.151 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.362 10.949 -6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 48 9.772 13.434 -8.210 1.00 0.00 H new ATOM 0 HD22 LEU A 48 11.009 12.204 -7.856 1.00 0.00 H new ATOM 0 HD23 LEU A 48 10.618 12.613 -9.544 1.00 0.00 H new ATOM 390 N PRO A 49 10.467 8.207 -6.080 1.00 0.00 N ATOM 391 CA PRO A 49 10.091 6.967 -5.358 1.00 0.00 C ATOM 392 C PRO A 49 8.571 6.774 -5.398 1.00 0.00 C ATOM 393 O PRO A 49 7.904 6.817 -4.385 1.00 0.00 O ATOM 394 CB PRO A 49 10.574 7.223 -3.932 1.00 0.00 C ATOM 395 CG PRO A 49 10.603 8.712 -3.801 1.00 0.00 C ATOM 396 CD PRO A 49 10.933 9.260 -5.164 1.00 0.00 C ATOM 0 HA PRO A 49 10.525 6.065 -5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 49 9.902 6.774 -3.200 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.561 6.792 -3.765 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.641 9.089 -3.455 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.348 9.022 -3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.426 10.207 -5.350 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.002 9.444 -5.275 1.00 0.00 H new ATOM 404 N ALA A 50 8.023 6.559 -6.564 1.00 0.00 N ATOM 405 CA ALA A 50 6.548 6.361 -6.671 1.00 0.00 C ATOM 406 C ALA A 50 6.120 5.129 -5.869 1.00 0.00 C ATOM 407 O ALA A 50 5.030 5.071 -5.335 1.00 0.00 O ATOM 408 CB ALA A 50 6.284 6.146 -8.163 1.00 0.00 C ATOM 0 H ALA A 50 8.532 6.512 -7.446 1.00 0.00 H new ATOM 0 HA ALA A 50 5.988 7.208 -6.275 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.217 5.992 -8.325 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.613 7.023 -8.721 1.00 0.00 H new ATOM 0 HB3 ALA A 50 6.833 5.270 -8.507 1.00 0.00 H new ATOM 414 N LEU A 51 6.970 4.142 -5.783 1.00 0.00 N ATOM 415 CA LEU A 51 6.611 2.907 -5.025 1.00 0.00 C ATOM 416 C LEU A 51 6.465 3.223 -3.533 1.00 0.00 C ATOM 417 O LEU A 51 5.485 2.870 -2.906 1.00 0.00 O ATOM 418 CB LEU A 51 7.779 1.945 -5.258 1.00 0.00 C ATOM 419 CG LEU A 51 7.913 1.653 -6.755 1.00 0.00 C ATOM 420 CD1 LEU A 51 9.000 0.600 -6.978 1.00 0.00 C ATOM 421 CD2 LEU A 51 6.581 1.127 -7.295 1.00 0.00 C ATOM 0 H LEU A 51 7.899 4.137 -6.205 1.00 0.00 H new ATOM 0 HA LEU A 51 5.662 2.483 -5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.703 2.380 -4.878 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.614 1.018 -4.710 1.00 0.00 H new ATOM 0 HG LEU A 51 8.183 2.571 -7.278 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.094 0.394 -8.044 1.00 0.00 H new ATOM 0 HD12 LEU A 51 9.951 0.972 -6.596 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.731 -0.317 -6.453 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.677 0.919 -8.361 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.312 0.211 -6.770 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.804 1.876 -7.140 1.00 0.00 H new ATOM 433 N ALA A 52 7.433 3.884 -2.961 1.00 0.00 N ATOM 434 CA ALA A 52 7.341 4.239 -1.515 1.00 0.00 C ATOM 435 C ALA A 52 6.064 5.040 -1.244 1.00 0.00 C ATOM 436 O ALA A 52 5.359 4.796 -0.285 1.00 0.00 O ATOM 437 CB ALA A 52 8.578 5.093 -1.241 1.00 0.00 C ATOM 0 H ALA A 52 8.284 4.194 -3.431 1.00 0.00 H new ATOM 0 HA ALA A 52 7.302 3.358 -0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.586 5.397 -0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.475 4.513 -1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.556 5.979 -1.876 1.00 0.00 H new ATOM 443 N ILE A 53 5.764 5.997 -2.079 1.00 0.00 N ATOM 444 CA ILE A 53 4.521 6.797 -1.883 1.00 0.00 C ATOM 445 C ILE A 53 3.284 5.917 -2.081 1.00 0.00 C ATOM 446 O ILE A 53 2.339 5.977 -1.321 1.00 0.00 O ATOM 447 CB ILE A 53 4.580 7.887 -2.954 1.00 0.00 C ATOM 448 CG1 ILE A 53 5.814 8.761 -2.724 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.321 8.753 -2.872 1.00 0.00 C ATOM 450 CD1 ILE A 53 5.942 9.779 -3.858 1.00 0.00 C ATOM 0 H ILE A 53 6.326 6.260 -2.889 1.00 0.00 H new ATOM 0 HA ILE A 53 4.454 7.214 -0.878 1.00 0.00 H new ATOM 0 HB ILE A 53 4.639 7.424 -3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.734 9.276 -1.767 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.708 8.140 -2.677 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.363 9.530 -3.635 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.441 8.131 -3.035 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.261 9.215 -1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 53 6.822 10.400 -3.692 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.043 9.254 -4.808 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.053 10.409 -3.884 1.00 0.00 H new ATOM 462 N PHE A 54 3.283 5.101 -3.100 1.00 0.00 N ATOM 463 CA PHE A 54 2.111 4.211 -3.345 1.00 0.00 C ATOM 464 C PHE A 54 1.806 3.371 -2.099 1.00 0.00 C ATOM 465 O PHE A 54 0.670 3.250 -1.686 1.00 0.00 O ATOM 466 CB PHE A 54 2.535 3.315 -4.508 1.00 0.00 C ATOM 467 CG PHE A 54 1.382 2.427 -4.911 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.447 2.877 -5.851 1.00 0.00 C ATOM 469 CD2 PHE A 54 1.249 1.155 -4.344 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.621 2.053 -6.225 1.00 0.00 C ATOM 471 CE2 PHE A 54 0.181 0.330 -4.718 1.00 0.00 C ATOM 472 CZ PHE A 54 -0.754 0.779 -5.658 1.00 0.00 C ATOM 0 H PHE A 54 4.043 5.012 -3.774 1.00 0.00 H new ATOM 0 HA PHE A 54 1.206 4.774 -3.571 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.850 3.925 -5.354 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.391 2.706 -4.218 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.550 3.860 -6.287 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.970 0.809 -3.618 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.342 2.399 -6.950 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.079 -0.652 -4.281 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.578 0.143 -5.946 1.00 0.00 H new ATOM 482 N ILE A 55 2.810 2.789 -1.500 1.00 0.00 N ATOM 483 CA ILE A 55 2.575 1.975 -0.272 1.00 0.00 C ATOM 484 C ILE A 55 2.038 2.859 0.859 1.00 0.00 C ATOM 485 O ILE A 55 1.112 2.494 1.558 1.00 0.00 O ATOM 486 CB ILE A 55 3.947 1.413 0.100 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.448 0.503 -1.025 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.832 0.606 1.395 1.00 0.00 C ATOM 489 CD1 ILE A 55 3.413 -0.590 -1.295 1.00 0.00 C ATOM 0 H ILE A 55 3.781 2.842 -1.807 1.00 0.00 H new ATOM 0 HA ILE A 55 1.840 1.187 -0.437 1.00 0.00 H new ATOM 0 HB ILE A 55 4.650 2.234 0.243 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.621 1.086 -1.929 1.00 0.00 H new ATOM 0 HG13 ILE A 55 5.402 0.055 -0.747 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.810 0.205 1.662 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.475 1.253 2.196 1.00 0.00 H new ATOM 0 HG23 ILE A 55 3.130 -0.215 1.251 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.769 -1.238 -2.096 1.00 0.00 H new ATOM 0 HD12 ILE A 55 3.262 -1.180 -0.391 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.469 -0.132 -1.591 1.00 0.00 H new ATOM 501 N GLY A 56 2.615 4.013 1.048 1.00 0.00 N ATOM 502 CA GLY A 56 2.130 4.925 2.123 1.00 0.00 C ATOM 503 C GLY A 56 0.633 5.191 1.946 1.00 0.00 C ATOM 504 O GLY A 56 -0.143 5.053 2.871 1.00 0.00 O ATOM 0 H GLY A 56 3.403 4.365 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.316 4.480 3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.681 5.865 2.091 1.00 0.00 H new ATOM 508 N LEU A 57 0.219 5.573 0.769 1.00 0.00 N ATOM 509 CA LEU A 57 -1.236 5.786 0.526 1.00 0.00 C ATOM 510 C LEU A 57 -2.005 4.474 0.705 1.00 0.00 C ATOM 511 O LEU A 57 -3.107 4.453 1.218 1.00 0.00 O ATOM 512 CB LEU A 57 -1.330 6.268 -0.922 1.00 0.00 C ATOM 513 CG LEU A 57 -2.780 6.630 -1.248 1.00 0.00 C ATOM 514 CD1 LEU A 57 -3.154 7.927 -0.528 1.00 0.00 C ATOM 515 CD2 LEU A 57 -2.929 6.825 -2.759 1.00 0.00 C ATOM 0 H LEU A 57 0.824 5.747 -0.034 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.668 6.503 1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.686 7.135 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.978 5.490 -1.599 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.439 5.827 -0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.187 8.187 -0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.046 7.790 0.548 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.495 8.730 -0.859 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.962 7.083 -2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.271 7.629 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.660 5.902 -3.273 1.00 0.00 H new ATOM 527 N THR A 58 -1.436 3.379 0.284 1.00 0.00 N ATOM 528 CA THR A 58 -2.136 2.069 0.425 1.00 0.00 C ATOM 529 C THR A 58 -2.314 1.712 1.903 1.00 0.00 C ATOM 530 O THR A 58 -3.390 1.361 2.342 1.00 0.00 O ATOM 531 CB THR A 58 -1.215 1.056 -0.257 1.00 0.00 C ATOM 532 OG1 THR A 58 -1.013 1.435 -1.612 1.00 0.00 O ATOM 533 CG2 THR A 58 -1.852 -0.333 -0.202 1.00 0.00 C ATOM 0 H THR A 58 -0.515 3.333 -0.152 1.00 0.00 H new ATOM 0 HA THR A 58 -3.132 2.087 -0.018 1.00 0.00 H new ATOM 0 HB THR A 58 -0.255 1.034 0.259 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.090 1.742 -1.732 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.195 -1.054 -0.688 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.003 -0.623 0.838 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.813 -0.313 -0.716 1.00 0.00 H new ATOM 541 N ILE A 59 -1.260 1.786 2.670 1.00 0.00 N ATOM 542 CA ILE A 59 -1.370 1.480 4.127 1.00 0.00 C ATOM 543 C ILE A 59 -2.232 2.526 4.844 1.00 0.00 C ATOM 544 O ILE A 59 -3.059 2.194 5.670 1.00 0.00 O ATOM 545 CB ILE A 59 0.069 1.511 4.643 1.00 0.00 C ATOM 546 CG1 ILE A 59 0.889 0.448 3.909 1.00 0.00 C ATOM 547 CG2 ILE A 59 0.083 1.214 6.143 1.00 0.00 C ATOM 548 CD1 ILE A 59 0.203 -0.912 4.054 1.00 0.00 C ATOM 0 H ILE A 59 -0.326 2.045 2.351 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.850 0.518 4.308 1.00 0.00 H new ATOM 0 HB ILE A 59 0.498 2.497 4.465 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.984 0.709 2.855 1.00 0.00 H new ATOM 0 HG13 ILE A 59 1.898 0.404 4.319 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.110 1.237 6.509 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.506 1.966 6.668 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.345 0.228 6.323 1.00 0.00 H new ATOM 0 HD11 ILE A 59 0.786 -1.671 3.532 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.131 -1.173 5.110 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.797 -0.863 3.624 1.00 0.00 H new ATOM 560 N TYR A 60 -2.057 3.783 4.538 1.00 0.00 N ATOM 561 CA TYR A 60 -2.885 4.828 5.208 1.00 0.00 C ATOM 562 C TYR A 60 -4.373 4.568 4.934 1.00 0.00 C ATOM 563 O TYR A 60 -5.194 4.580 5.830 1.00 0.00 O ATOM 564 CB TYR A 60 -2.462 6.155 4.571 1.00 0.00 C ATOM 565 CG TYR A 60 -3.099 7.312 5.304 1.00 0.00 C ATOM 566 CD1 TYR A 60 -2.564 7.742 6.524 1.00 0.00 C ATOM 567 CD2 TYR A 60 -4.216 7.960 4.762 1.00 0.00 C ATOM 568 CE1 TYR A 60 -3.146 8.819 7.202 1.00 0.00 C ATOM 569 CE2 TYR A 60 -4.799 9.037 5.441 1.00 0.00 C ATOM 570 CZ TYR A 60 -4.262 9.467 6.661 1.00 0.00 C ATOM 571 OH TYR A 60 -4.834 10.530 7.330 1.00 0.00 O ATOM 0 H TYR A 60 -1.381 4.131 3.858 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.742 4.831 6.289 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.377 6.251 4.599 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.757 6.173 3.522 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.702 7.243 6.942 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -4.628 7.629 3.820 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -2.733 9.150 8.144 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -5.662 9.536 5.024 1.00 0.00 H new ATOM 0 HH TYR A 60 -5.599 10.866 6.817 1.00 0.00 H new ATOM 581 N ALA A 61 -4.722 4.342 3.696 1.00 0.00 N ATOM 582 CA ALA A 61 -6.147 4.055 3.358 1.00 0.00 C ATOM 583 C ALA A 61 -6.658 2.834 4.128 1.00 0.00 C ATOM 584 O ALA A 61 -7.785 2.806 4.584 1.00 0.00 O ATOM 585 CB ALA A 61 -6.144 3.772 1.856 1.00 0.00 C ATOM 0 H ALA A 61 -4.081 4.344 2.903 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.801 4.885 3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.159 3.551 1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.771 4.646 1.322 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.500 2.917 1.648 1.00 0.00 H new ATOM 591 N ILE A 62 -5.848 1.823 4.269 1.00 0.00 N ATOM 592 CA ILE A 62 -6.295 0.609 5.009 1.00 0.00 C ATOM 593 C ILE A 62 -6.606 0.945 6.471 1.00 0.00 C ATOM 594 O ILE A 62 -7.603 0.515 7.015 1.00 0.00 O ATOM 595 CB ILE A 62 -5.121 -0.361 4.919 1.00 0.00 C ATOM 596 CG1 ILE A 62 -4.976 -0.839 3.474 1.00 0.00 C ATOM 597 CG2 ILE A 62 -5.378 -1.562 5.830 1.00 0.00 C ATOM 598 CD1 ILE A 62 -3.601 -1.482 3.288 1.00 0.00 C ATOM 0 H ILE A 62 -4.896 1.784 3.904 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.209 0.189 4.588 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.206 0.141 5.234 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -5.761 -1.557 3.236 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.093 0.000 2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.539 -2.254 5.765 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.488 -1.221 6.859 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -6.291 -2.068 5.516 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -3.495 -1.824 2.258 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.824 -0.750 3.509 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -3.502 -2.331 3.964 1.00 0.00 H new ATOM 610 N GLN A 63 -5.761 1.704 7.114 1.00 0.00 N ATOM 611 CA GLN A 63 -6.028 2.069 8.536 1.00 0.00 C ATOM 612 C GLN A 63 -7.370 2.792 8.656 1.00 0.00 C ATOM 613 O GLN A 63 -8.121 2.575 9.586 1.00 0.00 O ATOM 614 CB GLN A 63 -4.883 3.000 8.932 1.00 0.00 C ATOM 615 CG GLN A 63 -4.950 3.275 10.435 1.00 0.00 C ATOM 616 CD GLN A 63 -3.870 4.287 10.817 1.00 0.00 C ATOM 617 OE1 GLN A 63 -3.900 5.420 10.378 1.00 0.00 O ATOM 618 NE2 GLN A 63 -2.909 3.924 11.621 1.00 0.00 N ATOM 0 H GLN A 63 -4.901 2.086 6.719 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.081 1.192 9.181 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -3.925 2.546 8.676 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -4.951 3.935 8.376 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -5.934 3.660 10.701 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -4.808 2.349 10.992 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -2.884 2.973 11.989 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -2.183 4.591 11.881 1.00 0.00 H new ATOM 627 N ARG A 64 -7.680 3.646 7.722 1.00 0.00 N ATOM 628 CA ARG A 64 -8.982 4.369 7.781 1.00 0.00 C ATOM 629 C ARG A 64 -10.138 3.383 7.595 1.00 0.00 C ATOM 630 O ARG A 64 -11.086 3.372 8.355 1.00 0.00 O ATOM 631 CB ARG A 64 -8.936 5.362 6.622 1.00 0.00 C ATOM 632 CG ARG A 64 -7.859 6.412 6.898 1.00 0.00 C ATOM 633 CD ARG A 64 -7.897 7.480 5.804 1.00 0.00 C ATOM 634 NE ARG A 64 -9.194 8.182 6.001 1.00 0.00 N ATOM 635 CZ ARG A 64 -9.764 8.793 4.999 1.00 0.00 C ATOM 636 NH1 ARG A 64 -10.930 8.396 4.570 1.00 0.00 N ATOM 637 NH2 ARG A 64 -9.166 9.800 4.423 1.00 0.00 N ATOM 0 H ARG A 64 -7.090 3.875 6.922 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.136 4.867 8.738 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.721 4.840 5.689 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.907 5.843 6.502 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -8.023 6.869 7.874 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -6.876 5.941 6.928 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -7.057 8.169 5.895 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.837 7.032 4.812 1.00 0.00 H new ATOM 0 HE ARG A 64 -9.638 8.186 6.919 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -11.397 7.607 5.018 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -11.375 8.874 3.787 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -8.253 10.109 4.756 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -9.612 10.278 3.640 1.00 0.00 H new ATOM 651 N LYS A 65 -10.066 2.554 6.590 1.00 0.00 N ATOM 652 CA LYS A 65 -11.142 1.544 6.379 1.00 0.00 C ATOM 653 C LYS A 65 -11.298 0.673 7.629 1.00 0.00 C ATOM 654 O LYS A 65 -12.384 0.504 8.147 1.00 0.00 O ATOM 655 CB LYS A 65 -10.673 0.710 5.187 1.00 0.00 C ATOM 656 CG LYS A 65 -10.598 1.601 3.945 1.00 0.00 C ATOM 657 CD LYS A 65 -11.999 2.099 3.580 1.00 0.00 C ATOM 658 CE LYS A 65 -11.948 2.816 2.228 1.00 0.00 C ATOM 659 NZ LYS A 65 -11.549 4.215 2.550 1.00 0.00 N ATOM 0 H LYS A 65 -9.309 2.532 5.906 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.113 2.002 6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -9.696 0.274 5.395 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -11.361 -0.117 5.014 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.938 2.448 4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.171 1.043 3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -12.694 1.261 3.533 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -12.368 2.777 4.350 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -11.229 2.345 1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -12.916 2.786 1.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.492 4.770 1.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.255 4.640 3.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.621 4.212 3.018 1.00 0.00 H new ATOM 673 N ARG A 66 -10.220 0.124 8.122 1.00 0.00 N ATOM 674 CA ARG A 66 -10.304 -0.691 9.368 1.00 0.00 C ATOM 675 C ARG A 66 -10.932 0.142 10.491 1.00 0.00 C ATOM 676 O ARG A 66 -11.666 -0.363 11.316 1.00 0.00 O ATOM 677 CB ARG A 66 -8.856 -1.052 9.706 1.00 0.00 C ATOM 678 CG ARG A 66 -8.313 -2.022 8.654 1.00 0.00 C ATOM 679 CD ARG A 66 -6.918 -2.503 9.067 1.00 0.00 C ATOM 680 NE ARG A 66 -6.468 -3.386 7.955 1.00 0.00 N ATOM 681 CZ ARG A 66 -5.556 -4.295 8.171 1.00 0.00 C ATOM 682 NH1 ARG A 66 -5.735 -5.192 9.103 1.00 0.00 N ATOM 683 NH2 ARG A 66 -4.464 -4.308 7.456 1.00 0.00 N ATOM 0 H ARG A 66 -9.287 0.204 7.717 1.00 0.00 H new ATOM 0 HA ARG A 66 -10.922 -1.581 9.245 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.243 -0.151 9.736 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.805 -1.506 10.696 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -8.985 -2.873 8.549 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -8.266 -1.531 7.682 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -6.236 -1.664 9.205 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -6.951 -3.045 10.012 1.00 0.00 H new ATOM 0 HE ARG A 66 -6.872 -3.280 7.025 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.588 -5.183 9.663 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -5.022 -5.902 9.271 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.323 -3.608 6.728 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.752 -5.018 7.625 1.00 0.00 H new ATOM 697 N GLN A 67 -10.652 1.417 10.520 1.00 0.00 N ATOM 698 CA GLN A 67 -11.230 2.286 11.586 1.00 0.00 C ATOM 699 C GLN A 67 -10.901 3.753 11.297 1.00 0.00 C ATOM 700 O GLN A 67 -9.802 4.084 10.895 1.00 0.00 O ATOM 701 CB GLN A 67 -10.556 1.830 12.881 1.00 0.00 C ATOM 702 CG GLN A 67 -11.132 2.618 14.060 1.00 0.00 C ATOM 703 CD GLN A 67 -10.348 2.284 15.331 1.00 0.00 C ATOM 704 OE1 GLN A 67 -9.179 2.598 15.437 1.00 0.00 O ATOM 705 NE2 GLN A 67 -10.945 1.654 16.306 1.00 0.00 N ATOM 0 H GLN A 67 -10.048 1.895 9.851 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.315 2.205 11.645 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -10.716 0.762 13.030 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -9.479 1.985 12.817 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -11.077 3.688 13.857 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -12.185 2.372 14.195 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -11.926 1.390 16.217 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -10.430 1.426 17.156 1.00 0.00 H new ATOM 714 N ALA A 68 -11.843 4.634 11.491 1.00 0.00 N ATOM 715 CA ALA A 68 -11.579 6.075 11.221 1.00 0.00 C ATOM 716 C ALA A 68 -10.768 6.696 12.362 1.00 0.00 C ATOM 717 O ALA A 68 -11.096 6.541 13.522 1.00 0.00 O ATOM 718 CB ALA A 68 -12.961 6.719 11.135 1.00 0.00 C ATOM 0 H ALA A 68 -12.783 4.419 11.824 1.00 0.00 H new ATOM 0 HA ALA A 68 -11.000 6.222 10.309 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -12.854 7.786 10.937 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -13.529 6.256 10.328 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.488 6.576 12.078 1.00 0.00 H new ATOM 724 N ASP A 69 -9.716 7.398 12.043 1.00 0.00 N ATOM 725 CA ASP A 69 -8.891 8.029 13.113 1.00 0.00 C ATOM 726 C ASP A 69 -9.626 9.237 13.702 1.00 0.00 C ATOM 727 O ASP A 69 -10.683 9.619 13.240 1.00 0.00 O ATOM 728 CB ASP A 69 -7.606 8.473 12.413 1.00 0.00 C ATOM 729 CG ASP A 69 -7.947 9.463 11.297 1.00 0.00 C ATOM 730 OD1 ASP A 69 -9.123 9.735 11.112 1.00 0.00 O ATOM 731 OD2 ASP A 69 -7.028 9.930 10.646 1.00 0.00 O ATOM 0 H ASP A 69 -9.392 7.562 11.090 1.00 0.00 H new ATOM 0 HA ASP A 69 -8.690 7.345 13.938 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -6.930 8.937 13.131 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.087 7.608 12.000 1.00 0.00 H new TER 736 ASP A 69