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 170:sc= -1.13 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -41:sc= 1.08 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 106:sc= 1.14 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= -4.29! C(o=-4.3!,f=-1.7!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= -0.0246 K(o=-0.025,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 24 -17.631 -4.320 4.435 1.00 0.00 N ATOM 2 CA THR A 24 -16.604 -5.391 4.586 1.00 0.00 C ATOM 3 C THR A 24 -15.202 -4.777 4.562 1.00 0.00 C ATOM 4 O THR A 24 -14.555 -4.749 3.535 1.00 0.00 O ATOM 5 CB THR A 24 -16.811 -6.310 3.383 1.00 0.00 C ATOM 6 OG1 THR A 24 -15.682 -7.161 3.240 1.00 0.00 O ATOM 7 CG2 THR A 24 -16.982 -5.468 2.117 1.00 0.00 C ATOM 0 HA THR A 24 -16.700 -5.930 5.528 1.00 0.00 H new ATOM 0 HB THR A 24 -17.705 -6.914 3.537 1.00 0.00 H new ATOM 0 HG1 THR A 24 -15.877 -7.855 2.576 1.00 0.00 H new ATOM 0 HG21 THR A 24 -17.129 -6.125 1.260 1.00 0.00 H new ATOM 0 HG22 THR A 24 -17.849 -4.816 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 24 -16.090 -4.862 1.960 1.00 0.00 H new ATOM 15 N PRO A 25 -14.779 -4.302 5.702 1.00 0.00 N ATOM 16 CA PRO A 25 -13.441 -3.673 5.815 1.00 0.00 C ATOM 17 C PRO A 25 -12.339 -4.715 5.600 1.00 0.00 C ATOM 18 O PRO A 25 -11.230 -4.392 5.224 1.00 0.00 O ATOM 19 CB PRO A 25 -13.417 -3.138 7.244 1.00 0.00 C ATOM 20 CG PRO A 25 -14.430 -3.953 7.981 1.00 0.00 C ATOM 21 CD PRO A 25 -15.499 -4.334 6.988 1.00 0.00 C ATOM 0 HA PRO A 25 -13.268 -2.895 5.072 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.427 -3.244 7.688 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.668 -2.078 7.272 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -13.970 -4.842 8.412 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -14.856 -3.383 8.807 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -15.911 -5.322 7.196 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -16.333 -3.632 7.002 1.00 0.00 H new ATOM 29 N VAL A 26 -12.640 -5.963 5.838 1.00 0.00 N ATOM 30 CA VAL A 26 -11.615 -7.029 5.645 1.00 0.00 C ATOM 31 C VAL A 26 -11.240 -7.146 4.164 1.00 0.00 C ATOM 32 O VAL A 26 -10.107 -7.417 3.820 1.00 0.00 O ATOM 33 CB VAL A 26 -12.288 -8.311 6.131 1.00 0.00 C ATOM 34 CG1 VAL A 26 -11.371 -9.507 5.859 1.00 0.00 C ATOM 35 CG2 VAL A 26 -12.551 -8.204 7.635 1.00 0.00 C ATOM 0 H VAL A 26 -13.551 -6.291 6.158 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.693 -6.819 6.187 1.00 0.00 H new ATOM 0 HB VAL A 26 -13.231 -8.450 5.602 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.853 -10.421 6.206 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.179 -9.582 4.789 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.428 -9.370 6.388 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -13.031 -9.117 7.986 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.606 -8.066 8.161 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -13.203 -7.353 7.831 1.00 0.00 H new ATOM 45 N LEU A 27 -12.185 -6.943 3.286 1.00 0.00 N ATOM 46 CA LEU A 27 -11.885 -7.049 1.829 1.00 0.00 C ATOM 47 C LEU A 27 -10.793 -6.050 1.439 1.00 0.00 C ATOM 48 O LEU A 27 -9.944 -6.330 0.617 1.00 0.00 O ATOM 49 CB LEU A 27 -13.199 -6.698 1.130 1.00 0.00 C ATOM 50 CG LEU A 27 -13.277 -7.430 -0.209 1.00 0.00 C ATOM 51 CD1 LEU A 27 -12.015 -7.142 -1.023 1.00 0.00 C ATOM 52 CD2 LEU A 27 -13.390 -8.936 0.041 1.00 0.00 C ATOM 0 H LEU A 27 -13.151 -6.709 3.514 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.524 -8.040 1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -14.044 -6.978 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.263 -5.621 0.972 1.00 0.00 H new ATOM 0 HG LEU A 27 -14.151 -7.085 -0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -12.071 -7.664 -1.978 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -11.933 -6.070 -1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.140 -7.487 -0.472 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -13.446 -9.460 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -12.515 -9.280 0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.289 -9.142 0.621 1.00 0.00 H new ATOM 64 N VAL A 28 -10.814 -4.884 2.023 1.00 0.00 N ATOM 65 CA VAL A 28 -9.789 -3.858 1.685 1.00 0.00 C ATOM 66 C VAL A 28 -8.384 -4.380 1.996 1.00 0.00 C ATOM 67 O VAL A 28 -7.462 -4.207 1.223 1.00 0.00 O ATOM 68 CB VAL A 28 -10.132 -2.665 2.576 1.00 0.00 C ATOM 69 CG1 VAL A 28 -9.081 -1.568 2.399 1.00 0.00 C ATOM 70 CG2 VAL A 28 -11.508 -2.122 2.182 1.00 0.00 C ATOM 0 H VAL A 28 -11.499 -4.597 2.722 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.794 -3.598 0.627 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.146 -2.982 3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.330 -0.719 3.036 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.101 -1.955 2.677 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.062 -1.247 1.358 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.758 -1.270 2.815 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.489 -1.806 1.139 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.258 -2.902 2.311 1.00 0.00 H new ATOM 80 N ILE A 29 -8.212 -5.018 3.122 1.00 0.00 N ATOM 81 CA ILE A 29 -6.868 -5.562 3.473 1.00 0.00 C ATOM 82 C ILE A 29 -6.475 -6.676 2.500 1.00 0.00 C ATOM 83 O ILE A 29 -5.330 -6.801 2.114 1.00 0.00 O ATOM 84 CB ILE A 29 -7.026 -6.117 4.887 1.00 0.00 C ATOM 85 CG1 ILE A 29 -7.413 -4.983 5.839 1.00 0.00 C ATOM 86 CG2 ILE A 29 -5.704 -6.734 5.346 1.00 0.00 C ATOM 87 CD1 ILE A 29 -6.200 -4.083 6.081 1.00 0.00 C ATOM 0 H ILE A 29 -8.943 -5.186 3.813 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.087 -4.803 3.416 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.804 -6.880 4.891 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.232 -4.402 5.415 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.769 -5.393 6.784 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.818 -7.130 6.355 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.425 -7.541 4.669 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.925 -5.971 5.341 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.476 -3.275 6.759 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.395 -4.669 6.523 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.864 -3.662 5.133 1.00 0.00 H new ATOM 99 N LEU A 30 -7.415 -7.487 2.104 1.00 0.00 N ATOM 100 CA LEU A 30 -7.097 -8.598 1.161 1.00 0.00 C ATOM 101 C LEU A 30 -6.549 -8.042 -0.157 1.00 0.00 C ATOM 102 O LEU A 30 -5.590 -8.549 -0.705 1.00 0.00 O ATOM 103 CB LEU A 30 -8.431 -9.307 0.930 1.00 0.00 C ATOM 104 CG LEU A 30 -8.213 -10.528 0.038 1.00 0.00 C ATOM 105 CD1 LEU A 30 -7.491 -11.617 0.832 1.00 0.00 C ATOM 106 CD2 LEU A 30 -9.568 -11.057 -0.435 1.00 0.00 C ATOM 0 H LEU A 30 -8.392 -7.430 2.392 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.336 -9.271 1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.862 -9.613 1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.141 -8.625 0.463 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.609 -10.247 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.335 -12.488 0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.527 -11.240 1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.095 -11.900 1.694 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.416 -11.928 -1.072 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.170 -11.339 0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.085 -10.281 -0.999 1.00 0.00 H new ATOM 118 N LEU A 31 -7.150 -7.004 -0.669 1.00 0.00 N ATOM 119 CA LEU A 31 -6.656 -6.409 -1.945 1.00 0.00 C ATOM 120 C LEU A 31 -5.237 -5.863 -1.764 1.00 0.00 C ATOM 121 O LEU A 31 -4.384 -6.033 -2.612 1.00 0.00 O ATOM 122 CB LEU A 31 -7.635 -5.276 -2.256 1.00 0.00 C ATOM 123 CG LEU A 31 -7.273 -4.650 -3.603 1.00 0.00 C ATOM 124 CD1 LEU A 31 -7.679 -5.596 -4.734 1.00 0.00 C ATOM 125 CD2 LEU A 31 -8.014 -3.320 -3.760 1.00 0.00 C ATOM 0 H LEU A 31 -7.962 -6.541 -0.260 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.609 -7.141 -2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.655 -5.659 -2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.598 -4.522 -1.470 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.198 -4.477 -3.645 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.420 -5.148 -5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.153 -6.544 -4.622 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.754 -5.771 -4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.757 -2.872 -4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.089 -3.495 -3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.724 -2.645 -2.955 1.00 0.00 H new ATOM 137 N GLY A 32 -4.977 -5.210 -0.665 1.00 0.00 N ATOM 138 CA GLY A 32 -3.611 -4.659 -0.433 1.00 0.00 C ATOM 139 C GLY A 32 -2.609 -5.810 -0.326 1.00 0.00 C ATOM 140 O GLY A 32 -1.497 -5.726 -0.809 1.00 0.00 O ATOM 0 H GLY A 32 -5.650 -5.034 0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.332 -3.994 -1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.597 -4.064 0.480 1.00 0.00 H new ATOM 144 N VAL A 33 -2.996 -6.885 0.307 1.00 0.00 N ATOM 145 CA VAL A 33 -2.067 -8.040 0.458 1.00 0.00 C ATOM 146 C VAL A 33 -1.611 -8.541 -0.916 1.00 0.00 C ATOM 147 O VAL A 33 -0.448 -8.816 -1.136 1.00 0.00 O ATOM 148 CB VAL A 33 -2.890 -9.115 1.168 1.00 0.00 C ATOM 149 CG1 VAL A 33 -2.111 -10.431 1.187 1.00 0.00 C ATOM 150 CG2 VAL A 33 -3.176 -8.672 2.604 1.00 0.00 C ATOM 0 H VAL A 33 -3.917 -7.012 0.726 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.168 -7.775 1.014 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.830 -9.260 0.636 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.700 -11.195 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.908 -10.748 0.164 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.169 -10.289 1.717 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.763 -9.438 3.111 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.235 -8.526 3.134 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.734 -7.736 2.592 1.00 0.00 H new ATOM 160 N VAL A 34 -2.526 -8.668 -1.839 1.00 0.00 N ATOM 161 CA VAL A 34 -2.156 -9.139 -3.204 1.00 0.00 C ATOM 162 C VAL A 34 -1.140 -8.191 -3.848 1.00 0.00 C ATOM 163 O VAL A 34 -0.207 -8.617 -4.500 1.00 0.00 O ATOM 164 CB VAL A 34 -3.467 -9.132 -3.986 1.00 0.00 C ATOM 165 CG1 VAL A 34 -3.186 -9.417 -5.463 1.00 0.00 C ATOM 166 CG2 VAL A 34 -4.398 -10.210 -3.427 1.00 0.00 C ATOM 0 H VAL A 34 -3.517 -8.465 -1.706 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.691 -10.125 -3.186 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.941 -8.155 -3.890 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.123 -9.412 -6.019 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.523 -8.649 -5.862 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.711 -10.393 -5.561 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.335 -10.206 -3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.923 -11.186 -3.522 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.601 -10.006 -2.376 1.00 0.00 H new ATOM 176 N GLY A 35 -1.315 -6.909 -3.679 1.00 0.00 N ATOM 177 CA GLY A 35 -0.356 -5.942 -4.285 1.00 0.00 C ATOM 178 C GLY A 35 1.053 -6.201 -3.745 1.00 0.00 C ATOM 179 O GLY A 35 2.026 -6.136 -4.471 1.00 0.00 O ATOM 0 H GLY A 35 -2.079 -6.490 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.363 -6.041 -5.371 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.661 -4.921 -4.056 1.00 0.00 H new ATOM 183 N LEU A 36 1.174 -6.489 -2.478 1.00 0.00 N ATOM 184 CA LEU A 36 2.525 -6.754 -1.899 1.00 0.00 C ATOM 185 C LEU A 36 3.184 -7.949 -2.597 1.00 0.00 C ATOM 186 O LEU A 36 4.376 -7.964 -2.828 1.00 0.00 O ATOM 187 CB LEU A 36 2.268 -7.074 -0.426 1.00 0.00 C ATOM 188 CG LEU A 36 1.649 -5.858 0.264 1.00 0.00 C ATOM 189 CD1 LEU A 36 1.470 -6.153 1.754 1.00 0.00 C ATOM 190 CD2 LEU A 36 2.572 -4.649 0.092 1.00 0.00 C ATOM 0 H LEU A 36 0.398 -6.553 -1.819 1.00 0.00 H new ATOM 0 HA LEU A 36 3.197 -5.905 -2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.601 -7.932 -0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.202 -7.347 0.065 1.00 0.00 H new ATOM 0 HG LEU A 36 0.679 -5.642 -0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.029 -5.286 2.246 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.813 -7.014 1.878 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.440 -6.369 2.201 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.131 -3.782 0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.542 -4.865 0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.701 -4.438 -0.970 1.00 0.00 H new ATOM 202 N SER A 37 2.418 -8.951 -2.926 1.00 0.00 N ATOM 203 CA SER A 37 2.998 -10.148 -3.602 1.00 0.00 C ATOM 204 C SER A 37 3.701 -9.749 -4.905 1.00 0.00 C ATOM 205 O SER A 37 4.813 -10.161 -5.171 1.00 0.00 O ATOM 206 CB SER A 37 1.797 -11.049 -3.893 1.00 0.00 C ATOM 207 OG SER A 37 2.256 -12.313 -4.353 1.00 0.00 O ATOM 0 H SER A 37 1.413 -8.994 -2.756 1.00 0.00 H new ATOM 0 HA SER A 37 3.748 -10.644 -2.987 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.195 -11.174 -2.993 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.155 -10.587 -4.644 1.00 0.00 H new ATOM 0 HG SER A 37 1.488 -12.892 -4.538 1.00 0.00 H new ATOM 213 N ALA A 38 3.062 -8.957 -5.721 1.00 0.00 N ATOM 214 CA ALA A 38 3.715 -8.506 -6.985 1.00 0.00 C ATOM 215 C ALA A 38 5.067 -7.854 -6.683 1.00 0.00 C ATOM 216 O ALA A 38 6.000 -7.950 -7.456 1.00 0.00 O ATOM 217 CB ALA A 38 2.751 -7.484 -7.587 1.00 0.00 C ATOM 0 H ALA A 38 2.118 -8.602 -5.569 1.00 0.00 H new ATOM 0 HA ALA A 38 3.909 -9.335 -7.666 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.161 -7.104 -8.523 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.789 -7.960 -7.779 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.614 -6.658 -6.889 1.00 0.00 H new ATOM 223 N LEU A 39 5.178 -7.187 -5.567 1.00 0.00 N ATOM 224 CA LEU A 39 6.468 -6.528 -5.215 1.00 0.00 C ATOM 225 C LEU A 39 7.159 -7.275 -4.071 1.00 0.00 C ATOM 226 O LEU A 39 6.736 -7.215 -2.933 1.00 0.00 O ATOM 227 CB LEU A 39 6.079 -5.117 -4.776 1.00 0.00 C ATOM 228 CG LEU A 39 5.296 -4.434 -5.897 1.00 0.00 C ATOM 229 CD1 LEU A 39 5.009 -2.983 -5.511 1.00 0.00 C ATOM 230 CD2 LEU A 39 6.124 -4.466 -7.184 1.00 0.00 C ATOM 0 H LEU A 39 4.430 -7.070 -4.883 1.00 0.00 H new ATOM 0 HA LEU A 39 7.168 -6.521 -6.051 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.475 -5.160 -3.870 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.972 -4.539 -4.537 1.00 0.00 H new ATOM 0 HG LEU A 39 4.354 -4.958 -6.055 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.451 -2.497 -6.311 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.422 -2.960 -4.593 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.950 -2.456 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.569 -3.980 -7.986 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.066 -3.941 -7.024 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.328 -5.501 -7.460 1.00 0.00 H new ATOM 242 N THR A 40 8.214 -7.985 -4.362 1.00 0.00 N ATOM 243 CA THR A 40 8.921 -8.746 -3.293 1.00 0.00 C ATOM 244 C THR A 40 10.436 -8.736 -3.531 1.00 0.00 C ATOM 245 O THR A 40 11.114 -9.715 -3.296 1.00 0.00 O ATOM 246 CB THR A 40 8.370 -10.170 -3.395 1.00 0.00 C ATOM 247 OG1 THR A 40 9.081 -11.017 -2.502 1.00 0.00 O ATOM 248 CG2 THR A 40 8.538 -10.678 -4.827 1.00 0.00 C ATOM 0 H THR A 40 8.618 -8.071 -5.295 1.00 0.00 H new ATOM 0 HA THR A 40 8.760 -8.312 -2.306 1.00 0.00 H new ATOM 0 HB THR A 40 7.312 -10.173 -3.131 1.00 0.00 H new ATOM 0 HG1 THR A 40 10.035 -10.793 -2.528 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.146 -11.692 -4.902 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.993 -10.027 -5.510 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.595 -10.677 -5.092 1.00 0.00 H new ATOM 256 N GLY A 41 10.970 -7.640 -3.997 1.00 0.00 N ATOM 257 CA GLY A 41 12.437 -7.587 -4.262 1.00 0.00 C ATOM 258 C GLY A 41 12.989 -6.226 -3.831 1.00 0.00 C ATOM 259 O GLY A 41 12.322 -5.216 -3.930 1.00 0.00 O ATOM 0 H GLY A 41 10.458 -6.783 -4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 41 12.944 -8.385 -3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 41 12.631 -7.750 -5.322 1.00 0.00 H new ATOM 263 N TYR A 42 14.204 -6.192 -3.352 1.00 0.00 N ATOM 264 CA TYR A 42 14.800 -4.893 -2.921 1.00 0.00 C ATOM 265 C TYR A 42 14.960 -3.952 -4.120 1.00 0.00 C ATOM 266 O TYR A 42 14.816 -4.352 -5.259 1.00 0.00 O ATOM 267 CB TYR A 42 16.169 -5.259 -2.347 1.00 0.00 C ATOM 268 CG TYR A 42 15.988 -6.151 -1.143 1.00 0.00 C ATOM 269 CD1 TYR A 42 15.645 -5.594 0.096 1.00 0.00 C ATOM 270 CD2 TYR A 42 16.163 -7.535 -1.263 1.00 0.00 C ATOM 271 CE1 TYR A 42 15.475 -6.422 1.213 1.00 0.00 C ATOM 272 CE2 TYR A 42 15.993 -8.363 -0.145 1.00 0.00 C ATOM 273 CZ TYR A 42 15.651 -7.805 1.093 1.00 0.00 C ATOM 274 OH TYR A 42 15.484 -8.620 2.193 1.00 0.00 O ATOM 0 H TYR A 42 14.809 -7.006 -3.241 1.00 0.00 H new ATOM 0 HA TYR A 42 14.173 -4.376 -2.195 1.00 0.00 H new ATOM 0 HB2 TYR A 42 16.768 -5.767 -3.103 1.00 0.00 H new ATOM 0 HB3 TYR A 42 16.710 -4.356 -2.066 1.00 0.00 H new ATOM 0 HD1 TYR A 42 15.512 -4.526 0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 42 16.429 -7.965 -2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 42 15.208 -5.993 2.167 1.00 0.00 H new ATOM 0 HE2 TYR A 42 16.126 -9.431 -0.238 1.00 0.00 H new ATOM 0 HH TYR A 42 15.642 -9.552 1.936 1.00 0.00 H new ATOM 284 N LEU A 43 15.264 -2.707 -3.871 1.00 0.00 N ATOM 285 CA LEU A 43 15.416 -1.734 -4.992 1.00 0.00 C ATOM 286 C LEU A 43 15.883 -0.380 -4.448 1.00 0.00 C ATOM 287 O LEU A 43 15.328 0.144 -3.504 1.00 0.00 O ATOM 288 CB LEU A 43 14.020 -1.611 -5.604 1.00 0.00 C ATOM 289 CG LEU A 43 14.079 -0.705 -6.835 1.00 0.00 C ATOM 290 CD1 LEU A 43 14.770 -1.445 -7.982 1.00 0.00 C ATOM 291 CD2 LEU A 43 12.657 -0.329 -7.257 1.00 0.00 C ATOM 0 H LEU A 43 15.414 -2.321 -2.939 1.00 0.00 H new ATOM 0 HA LEU A 43 16.154 -2.058 -5.726 1.00 0.00 H new ATOM 0 HB2 LEU A 43 13.646 -2.596 -5.882 1.00 0.00 H new ATOM 0 HB3 LEU A 43 13.325 -1.201 -4.871 1.00 0.00 H new ATOM 0 HG LEU A 43 14.640 0.198 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 43 14.812 -0.799 -8.859 1.00 0.00 H new ATOM 0 HD12 LEU A 43 15.782 -1.716 -7.682 1.00 0.00 H new ATOM 0 HD13 LEU A 43 14.209 -2.348 -8.223 1.00 0.00 H new ATOM 0 HD21 LEU A 43 12.697 0.317 -8.134 1.00 0.00 H new ATOM 0 HD22 LEU A 43 12.098 -1.233 -7.497 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.163 0.198 -6.441 1.00 0.00 H new ATOM 303 N ASP A 44 16.899 0.191 -5.037 1.00 0.00 N ATOM 304 CA ASP A 44 17.385 1.518 -4.561 1.00 0.00 C ATOM 305 C ASP A 44 16.352 2.606 -4.872 1.00 0.00 C ATOM 306 O ASP A 44 15.277 2.330 -5.366 1.00 0.00 O ATOM 307 CB ASP A 44 18.678 1.768 -5.339 1.00 0.00 C ATOM 308 CG ASP A 44 18.384 1.745 -6.840 1.00 0.00 C ATOM 309 OD1 ASP A 44 17.228 1.579 -7.195 1.00 0.00 O ATOM 310 OD2 ASP A 44 19.318 1.895 -7.610 1.00 0.00 O ATOM 0 H ASP A 44 17.412 -0.203 -5.825 1.00 0.00 H new ATOM 0 HA ASP A 44 17.547 1.535 -3.483 1.00 0.00 H new ATOM 0 HB2 ASP A 44 19.105 2.730 -5.056 1.00 0.00 H new ATOM 0 HB3 ASP A 44 19.417 1.006 -5.091 1.00 0.00 H new ATOM 315 N TYR A 45 16.669 3.839 -4.587 1.00 0.00 N ATOM 316 CA TYR A 45 15.697 4.939 -4.852 1.00 0.00 C ATOM 317 C TYR A 45 16.112 5.720 -6.101 1.00 0.00 C ATOM 318 O TYR A 45 17.238 6.159 -6.225 1.00 0.00 O ATOM 319 CB TYR A 45 15.764 5.832 -3.613 1.00 0.00 C ATOM 320 CG TYR A 45 17.000 6.698 -3.683 1.00 0.00 C ATOM 321 CD1 TYR A 45 18.219 6.220 -3.187 1.00 0.00 C ATOM 322 CD2 TYR A 45 16.926 7.978 -4.246 1.00 0.00 C ATOM 323 CE1 TYR A 45 19.364 7.022 -3.253 1.00 0.00 C ATOM 324 CE2 TYR A 45 18.071 8.780 -4.311 1.00 0.00 C ATOM 325 CZ TYR A 45 19.290 8.302 -3.815 1.00 0.00 C ATOM 326 OH TYR A 45 20.419 9.092 -3.881 1.00 0.00 O ATOM 0 H TYR A 45 17.558 4.133 -4.182 1.00 0.00 H new ATOM 0 HA TYR A 45 14.688 4.567 -5.031 1.00 0.00 H new ATOM 0 HB2 TYR A 45 14.872 6.456 -3.553 1.00 0.00 H new ATOM 0 HB3 TYR A 45 15.786 5.220 -2.711 1.00 0.00 H new ATOM 0 HD1 TYR A 45 18.276 5.232 -2.754 1.00 0.00 H new ATOM 0 HD2 TYR A 45 15.986 8.346 -4.630 1.00 0.00 H new ATOM 0 HE1 TYR A 45 20.304 6.654 -2.870 1.00 0.00 H new ATOM 0 HE2 TYR A 45 18.014 9.768 -4.744 1.00 0.00 H new ATOM 0 HH TYR A 45 20.195 9.949 -4.300 1.00 0.00 H new ATOM 336 N VAL A 46 15.211 5.898 -7.029 1.00 0.00 N ATOM 337 CA VAL A 46 15.555 6.658 -8.265 1.00 0.00 C ATOM 338 C VAL A 46 15.209 8.138 -8.088 1.00 0.00 C ATOM 339 O VAL A 46 15.148 8.644 -6.984 1.00 0.00 O ATOM 340 CB VAL A 46 14.695 6.034 -9.363 1.00 0.00 C ATOM 341 CG1 VAL A 46 13.310 6.685 -9.360 1.00 0.00 C ATOM 342 CG2 VAL A 46 15.361 6.264 -10.722 1.00 0.00 C ATOM 0 H VAL A 46 14.253 5.551 -6.985 1.00 0.00 H new ATOM 0 HA VAL A 46 16.618 6.607 -8.501 1.00 0.00 H new ATOM 0 HB VAL A 46 14.594 4.964 -9.181 1.00 0.00 H new ATOM 0 HG11 VAL A 46 12.697 6.240 -10.143 1.00 0.00 H new ATOM 0 HG12 VAL A 46 12.835 6.525 -8.392 1.00 0.00 H new ATOM 0 HG13 VAL A 46 13.410 7.755 -9.542 1.00 0.00 H new ATOM 0 HG21 VAL A 46 14.749 5.820 -11.507 1.00 0.00 H new ATOM 0 HG22 VAL A 46 15.461 7.334 -10.902 1.00 0.00 H new ATOM 0 HG23 VAL A 46 16.348 5.802 -10.726 1.00 0.00 H new ATOM 352 N LEU A 47 14.984 8.838 -9.166 1.00 0.00 N ATOM 353 CA LEU A 47 14.672 10.291 -9.060 1.00 0.00 C ATOM 354 C LEU A 47 13.388 10.501 -8.255 1.00 0.00 C ATOM 355 O LEU A 47 13.309 11.369 -7.408 1.00 0.00 O ATOM 356 CB LEU A 47 14.478 10.763 -10.501 1.00 0.00 C ATOM 357 CG LEU A 47 14.242 12.273 -10.520 1.00 0.00 C ATOM 358 CD1 LEU A 47 15.553 12.996 -10.207 1.00 0.00 C ATOM 359 CD2 LEU A 47 13.748 12.694 -11.906 1.00 0.00 C ATOM 0 H LEU A 47 15.003 8.466 -10.116 1.00 0.00 H new ATOM 0 HA LEU A 47 15.462 10.843 -8.551 1.00 0.00 H new ATOM 0 HB2 LEU A 47 15.356 10.515 -11.097 1.00 0.00 H new ATOM 0 HB3 LEU A 47 13.631 10.247 -10.952 1.00 0.00 H new ATOM 0 HG LEU A 47 13.494 12.534 -9.772 1.00 0.00 H new ATOM 0 HD11 LEU A 47 15.387 14.073 -10.220 1.00 0.00 H new ATOM 0 HD12 LEU A 47 15.908 12.696 -9.221 1.00 0.00 H new ATOM 0 HD13 LEU A 47 16.300 12.735 -10.956 1.00 0.00 H new ATOM 0 HD21 LEU A 47 13.579 13.771 -11.921 1.00 0.00 H new ATOM 0 HD22 LEU A 47 14.497 12.434 -12.654 1.00 0.00 H new ATOM 0 HD23 LEU A 47 12.815 12.178 -12.132 1.00 0.00 H new ATOM 371 N LEU A 48 12.378 9.716 -8.517 1.00 0.00 N ATOM 372 CA LEU A 48 11.100 9.870 -7.766 1.00 0.00 C ATOM 373 C LEU A 48 10.629 8.520 -7.218 1.00 0.00 C ATOM 374 O LEU A 48 10.218 7.658 -7.968 1.00 0.00 O ATOM 375 CB LEU A 48 10.101 10.406 -8.794 1.00 0.00 C ATOM 376 CG LEU A 48 9.030 11.235 -8.084 1.00 0.00 C ATOM 377 CD1 LEU A 48 9.621 12.583 -7.667 1.00 0.00 C ATOM 378 CD2 LEU A 48 7.854 11.468 -9.036 1.00 0.00 C ATOM 0 H LEU A 48 12.383 8.975 -9.218 1.00 0.00 H new ATOM 0 HA LEU A 48 11.208 10.535 -6.909 1.00 0.00 H new ATOM 0 HB2 LEU A 48 10.618 11.018 -9.534 1.00 0.00 H new ATOM 0 HB3 LEU A 48 9.638 9.579 -9.332 1.00 0.00 H new ATOM 0 HG LEU A 48 8.684 10.701 -7.199 1.00 0.00 H new ATOM 0 HD11 LEU A 48 8.858 13.174 -7.161 1.00 0.00 H new ATOM 0 HD12 LEU A 48 10.460 12.419 -6.991 1.00 0.00 H new ATOM 0 HD13 LEU A 48 9.967 13.118 -8.552 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.089 12.059 -8.532 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.202 12.003 -9.920 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.432 10.508 -9.335 1.00 0.00 H new ATOM 390 N PRO A 49 10.697 8.386 -5.922 1.00 0.00 N ATOM 391 CA PRO A 49 10.271 7.126 -5.264 1.00 0.00 C ATOM 392 C PRO A 49 8.749 6.975 -5.349 1.00 0.00 C ATOM 393 O PRO A 49 8.058 6.989 -4.351 1.00 0.00 O ATOM 394 CB PRO A 49 10.726 7.307 -3.818 1.00 0.00 C ATOM 395 CG PRO A 49 10.788 8.786 -3.620 1.00 0.00 C ATOM 396 CD PRO A 49 11.166 9.385 -4.949 1.00 0.00 C ATOM 0 HA PRO A 49 10.691 6.232 -5.725 1.00 0.00 H new ATOM 0 HB2 PRO A 49 10.026 6.844 -3.122 1.00 0.00 H new ATOM 0 HB3 PRO A 49 11.698 6.844 -3.648 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.827 9.172 -3.281 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.522 9.044 -2.856 1.00 0.00 H new ATOM 0 HD2 PRO A 49 10.687 10.352 -5.104 1.00 0.00 H new ATOM 0 HD3 PRO A 49 12.241 9.546 -5.025 1.00 0.00 H new ATOM 404 N ALA A 50 8.224 6.825 -6.536 1.00 0.00 N ATOM 405 CA ALA A 50 6.748 6.672 -6.687 1.00 0.00 C ATOM 406 C ALA A 50 6.275 5.395 -5.984 1.00 0.00 C ATOM 407 O ALA A 50 5.174 5.325 -5.477 1.00 0.00 O ATOM 408 CB ALA A 50 6.512 6.570 -8.194 1.00 0.00 C ATOM 0 H ALA A 50 8.754 6.802 -7.407 1.00 0.00 H new ATOM 0 HA ALA A 50 6.199 7.503 -6.243 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.446 6.455 -8.388 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.874 7.475 -8.681 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.048 5.707 -8.589 1.00 0.00 H new ATOM 414 N LEU A 51 7.101 4.383 -5.954 1.00 0.00 N ATOM 415 CA LEU A 51 6.696 3.105 -5.296 1.00 0.00 C ATOM 416 C LEU A 51 6.524 3.317 -3.788 1.00 0.00 C ATOM 417 O LEU A 51 5.521 2.948 -3.210 1.00 0.00 O ATOM 418 CB LEU A 51 7.847 2.136 -5.574 1.00 0.00 C ATOM 419 CG LEU A 51 7.500 0.752 -5.017 1.00 0.00 C ATOM 420 CD1 LEU A 51 6.404 0.115 -5.872 1.00 0.00 C ATOM 421 CD2 LEU A 51 8.746 -0.137 -5.046 1.00 0.00 C ATOM 0 H LEU A 51 8.038 4.385 -6.356 1.00 0.00 H new ATOM 0 HA LEU A 51 5.745 2.729 -5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 51 8.031 2.072 -6.647 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.765 2.504 -5.115 1.00 0.00 H new ATOM 0 HG LEU A 51 7.147 0.854 -3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.158 -0.870 -5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 51 5.515 0.746 -5.853 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.756 0.014 -6.899 1.00 0.00 H new ATOM 0 HD21 LEU A 51 8.499 -1.122 -4.650 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.098 -0.237 -6.073 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.529 0.314 -4.436 1.00 0.00 H new ATOM 433 N ALA A 52 7.496 3.906 -3.148 1.00 0.00 N ATOM 434 CA ALA A 52 7.381 4.159 -1.683 1.00 0.00 C ATOM 435 C ALA A 52 6.134 4.998 -1.385 1.00 0.00 C ATOM 436 O ALA A 52 5.388 4.714 -0.468 1.00 0.00 O ATOM 437 CB ALA A 52 8.647 4.932 -1.317 1.00 0.00 C ATOM 0 H ALA A 52 8.366 4.223 -3.576 1.00 0.00 H new ATOM 0 HA ALA A 52 7.285 3.236 -1.111 1.00 0.00 H new ATOM 0 HB1 ALA A 52 8.640 5.158 -0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.523 4.328 -1.554 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.683 5.862 -1.885 1.00 0.00 H new ATOM 443 N ILE A 53 5.904 6.028 -2.151 1.00 0.00 N ATOM 444 CA ILE A 53 4.693 6.871 -1.926 1.00 0.00 C ATOM 445 C ILE A 53 3.424 6.069 -2.227 1.00 0.00 C ATOM 446 O ILE A 53 2.464 6.107 -1.484 1.00 0.00 O ATOM 447 CB ILE A 53 4.836 8.036 -2.906 1.00 0.00 C ATOM 448 CG1 ILE A 53 6.102 8.829 -2.573 1.00 0.00 C ATOM 449 CG2 ILE A 53 3.616 8.952 -2.791 1.00 0.00 C ATOM 450 CD1 ILE A 53 6.326 9.907 -3.636 1.00 0.00 C ATOM 0 H ILE A 53 6.501 6.324 -2.923 1.00 0.00 H new ATOM 0 HA ILE A 53 4.614 7.212 -0.894 1.00 0.00 H new ATOM 0 HB ILE A 53 4.905 7.649 -3.923 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.008 9.288 -1.589 1.00 0.00 H new ATOM 0 HG13 ILE A 53 6.962 8.160 -2.532 1.00 0.00 H new ATOM 0 HG21 ILE A 53 3.718 9.783 -3.489 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.714 8.388 -3.027 1.00 0.00 H new ATOM 0 HG23 ILE A 53 3.546 9.339 -1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 53 7.228 10.471 -3.398 1.00 0.00 H new ATOM 0 HD12 ILE A 53 6.440 9.437 -4.613 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.470 10.582 -3.656 1.00 0.00 H new ATOM 462 N PHE A 54 3.412 5.347 -3.314 1.00 0.00 N ATOM 463 CA PHE A 54 2.209 4.536 -3.659 1.00 0.00 C ATOM 464 C PHE A 54 1.840 3.603 -2.500 1.00 0.00 C ATOM 465 O PHE A 54 0.689 3.485 -2.129 1.00 0.00 O ATOM 466 CB PHE A 54 2.621 3.727 -4.890 1.00 0.00 C ATOM 467 CG PHE A 54 1.434 2.951 -5.407 1.00 0.00 C ATOM 468 CD1 PHE A 54 0.521 3.564 -6.275 1.00 0.00 C ATOM 469 CD2 PHE A 54 1.245 1.620 -5.019 1.00 0.00 C ATOM 470 CE1 PHE A 54 -0.578 2.843 -6.756 1.00 0.00 C ATOM 471 CE2 PHE A 54 0.145 0.899 -5.500 1.00 0.00 C ATOM 472 CZ PHE A 54 -0.767 1.511 -6.368 1.00 0.00 C ATOM 0 H PHE A 54 4.183 5.283 -3.979 1.00 0.00 H new ATOM 0 HA PHE A 54 1.334 5.158 -3.850 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.998 4.393 -5.666 1.00 0.00 H new ATOM 0 HB3 PHE A 54 3.431 3.044 -4.634 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.665 4.592 -6.573 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.948 1.148 -4.348 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.281 3.314 -7.427 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.000 -0.129 -5.201 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.616 0.956 -6.738 1.00 0.00 H new ATOM 482 N ILE A 55 2.806 2.938 -1.927 1.00 0.00 N ATOM 483 CA ILE A 55 2.508 2.028 -0.781 1.00 0.00 C ATOM 484 C ILE A 55 1.968 2.828 0.409 1.00 0.00 C ATOM 485 O ILE A 55 1.005 2.442 1.042 1.00 0.00 O ATOM 486 CB ILE A 55 3.849 1.387 -0.424 1.00 0.00 C ATOM 487 CG1 ILE A 55 4.349 0.555 -1.608 1.00 0.00 C ATOM 488 CG2 ILE A 55 3.672 0.481 0.795 1.00 0.00 C ATOM 489 CD1 ILE A 55 5.761 0.047 -1.313 1.00 0.00 C ATOM 0 H ILE A 55 3.787 2.984 -2.201 1.00 0.00 H new ATOM 0 HA ILE A 55 1.752 1.285 -1.034 1.00 0.00 H new ATOM 0 HB ILE A 55 4.575 2.167 -0.196 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.678 -0.286 -1.785 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.350 1.158 -2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 55 4.628 0.024 1.050 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.316 1.072 1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.946 -0.299 0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 55 6.118 -0.546 -2.155 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.428 0.895 -1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 55 5.745 -0.571 -0.415 1.00 0.00 H new ATOM 501 N GLY A 56 2.583 3.935 0.720 1.00 0.00 N ATOM 502 CA GLY A 56 2.096 4.768 1.857 1.00 0.00 C ATOM 503 C GLY A 56 0.622 5.121 1.650 1.00 0.00 C ATOM 504 O GLY A 56 -0.197 4.941 2.529 1.00 0.00 O ATOM 0 H GLY A 56 3.403 4.300 0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.221 4.227 2.795 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.690 5.679 1.932 1.00 0.00 H new ATOM 508 N LEU A 57 0.274 5.626 0.498 1.00 0.00 N ATOM 509 CA LEU A 57 -1.158 5.933 0.223 1.00 0.00 C ATOM 510 C LEU A 57 -1.993 4.648 0.235 1.00 0.00 C ATOM 511 O LEU A 57 -3.115 4.630 0.703 1.00 0.00 O ATOM 512 CB LEU A 57 -1.169 6.565 -1.170 1.00 0.00 C ATOM 513 CG LEU A 57 -0.345 7.852 -1.154 1.00 0.00 C ATOM 514 CD1 LEU A 57 -0.431 8.527 -2.524 1.00 0.00 C ATOM 515 CD2 LEU A 57 -0.897 8.798 -0.085 1.00 0.00 C ATOM 0 H LEU A 57 0.918 5.839 -0.263 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.587 6.595 0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.759 5.867 -1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.193 6.780 -1.475 1.00 0.00 H new ATOM 0 HG LEU A 57 0.695 7.616 -0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.156 9.445 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -0.039 7.854 -3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.471 8.764 -2.748 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -0.310 9.716 -0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.937 9.035 -0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.838 8.317 0.892 1.00 0.00 H new ATOM 527 N THR A 58 -1.455 3.576 -0.277 1.00 0.00 N ATOM 528 CA THR A 58 -2.216 2.293 -0.296 1.00 0.00 C ATOM 529 C THR A 58 -2.472 1.800 1.131 1.00 0.00 C ATOM 530 O THR A 58 -3.581 1.459 1.491 1.00 0.00 O ATOM 531 CB THR A 58 -1.311 1.310 -1.040 1.00 0.00 C ATOM 532 OG1 THR A 58 -1.081 1.785 -2.359 1.00 0.00 O ATOM 533 CG2 THR A 58 -1.984 -0.061 -1.098 1.00 0.00 C ATOM 0 H THR A 58 -0.521 3.532 -0.684 1.00 0.00 H new ATOM 0 HA THR A 58 -3.190 2.402 -0.773 1.00 0.00 H new ATOM 0 HB THR A 58 -0.360 1.222 -0.515 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.166 2.128 -2.428 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.338 -0.761 -1.628 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.158 -0.424 -0.085 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.936 0.023 -1.622 1.00 0.00 H new ATOM 541 N ILE A 59 -1.450 1.747 1.942 1.00 0.00 N ATOM 542 CA ILE A 59 -1.634 1.304 3.355 1.00 0.00 C ATOM 543 C ILE A 59 -2.471 2.318 4.143 1.00 0.00 C ATOM 544 O ILE A 59 -3.356 1.953 4.892 1.00 0.00 O ATOM 545 CB ILE A 59 -0.218 1.205 3.922 1.00 0.00 C ATOM 546 CG1 ILE A 59 0.568 0.158 3.130 1.00 0.00 C ATOM 547 CG2 ILE A 59 -0.283 0.783 5.390 1.00 0.00 C ATOM 548 CD1 ILE A 59 2.022 0.147 3.606 1.00 0.00 C ATOM 0 H ILE A 59 -0.493 1.992 1.687 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.168 0.356 3.421 1.00 0.00 H new ATOM 0 HB ILE A 59 0.275 2.174 3.844 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.122 -0.827 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.524 0.384 2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.727 0.713 5.793 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.849 1.522 5.956 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.773 -0.187 5.468 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.584 -0.598 3.043 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.464 1.131 3.447 1.00 0.00 H new ATOM 0 HD13 ILE A 59 2.056 -0.099 4.667 1.00 0.00 H new ATOM 560 N TYR A 60 -2.211 3.588 3.983 1.00 0.00 N ATOM 561 CA TYR A 60 -3.010 4.605 4.726 1.00 0.00 C ATOM 562 C TYR A 60 -4.492 4.479 4.350 1.00 0.00 C ATOM 563 O TYR A 60 -5.361 4.443 5.199 1.00 0.00 O ATOM 564 CB TYR A 60 -2.469 5.964 4.269 1.00 0.00 C ATOM 565 CG TYR A 60 -1.279 6.361 5.110 1.00 0.00 C ATOM 566 CD1 TYR A 60 -0.192 5.490 5.233 1.00 0.00 C ATOM 567 CD2 TYR A 60 -1.258 7.602 5.758 1.00 0.00 C ATOM 568 CE1 TYR A 60 0.917 5.857 6.004 1.00 0.00 C ATOM 569 CE2 TYR A 60 -0.149 7.971 6.531 1.00 0.00 C ATOM 570 CZ TYR A 60 0.938 7.098 6.652 1.00 0.00 C ATOM 571 OH TYR A 60 2.033 7.460 7.410 1.00 0.00 O ATOM 0 H TYR A 60 -1.484 3.964 3.374 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.930 4.478 5.806 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -2.181 5.915 3.219 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -3.250 6.720 4.350 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.208 4.533 4.733 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -2.097 8.275 5.662 1.00 0.00 H new ATOM 0 HE1 TYR A 60 1.756 5.183 6.099 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -0.133 8.927 7.032 1.00 0.00 H new ATOM 0 HH TYR A 60 1.887 8.351 7.790 1.00 0.00 H new ATOM 581 N ALA A 61 -4.783 4.423 3.078 1.00 0.00 N ATOM 582 CA ALA A 61 -6.201 4.275 2.638 1.00 0.00 C ATOM 583 C ALA A 61 -6.814 2.983 3.184 1.00 0.00 C ATOM 584 O ALA A 61 -7.952 2.958 3.609 1.00 0.00 O ATOM 585 CB ALA A 61 -6.135 4.227 1.112 1.00 0.00 C ATOM 0 H ALA A 61 -4.099 4.473 2.323 1.00 0.00 H new ATOM 0 HA ALA A 61 -6.825 5.091 3.003 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.141 4.119 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -5.691 5.149 0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -5.526 3.379 0.801 1.00 0.00 H new ATOM 591 N ILE A 62 -6.076 1.908 3.166 1.00 0.00 N ATOM 592 CA ILE A 62 -6.626 0.620 3.679 1.00 0.00 C ATOM 593 C ILE A 62 -6.943 0.719 5.174 1.00 0.00 C ATOM 594 O ILE A 62 -7.989 0.294 5.623 1.00 0.00 O ATOM 595 CB ILE A 62 -5.523 -0.404 3.429 1.00 0.00 C ATOM 596 CG1 ILE A 62 -5.422 -0.678 1.929 1.00 0.00 C ATOM 597 CG2 ILE A 62 -5.857 -1.703 4.164 1.00 0.00 C ATOM 598 CD1 ILE A 62 -4.117 -1.417 1.635 1.00 0.00 C ATOM 0 H ILE A 62 -5.118 1.865 2.819 1.00 0.00 H new ATOM 0 HA ILE A 62 -7.559 0.349 3.185 1.00 0.00 H new ATOM 0 HB ILE A 62 -4.573 -0.016 3.795 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.273 -1.274 1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.455 0.259 1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.069 -2.435 3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.934 -1.506 5.233 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -6.806 -2.095 3.798 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.043 -1.613 0.565 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.273 -0.804 1.951 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.103 -2.361 2.179 1.00 0.00 H new ATOM 610 N GLN A 63 -6.051 1.270 5.951 1.00 0.00 N ATOM 611 CA GLN A 63 -6.317 1.395 7.414 1.00 0.00 C ATOM 612 C GLN A 63 -7.526 2.301 7.657 1.00 0.00 C ATOM 613 O GLN A 63 -8.369 2.018 8.484 1.00 0.00 O ATOM 614 CB GLN A 63 -5.054 2.021 8.000 1.00 0.00 C ATOM 615 CG GLN A 63 -3.889 1.040 7.855 1.00 0.00 C ATOM 616 CD GLN A 63 -2.641 1.629 8.514 1.00 0.00 C ATOM 617 OE1 GLN A 63 -2.503 1.594 9.720 1.00 0.00 O ATOM 618 NE2 GLN A 63 -1.720 2.174 7.767 1.00 0.00 N ATOM 0 H GLN A 63 -5.152 1.638 5.639 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.543 0.432 7.873 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -4.825 2.954 7.486 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -5.210 2.266 9.051 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -4.143 0.087 8.319 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -3.697 0.840 6.801 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -1.836 2.203 6.754 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -0.884 2.571 8.196 1.00 0.00 H new ATOM 627 N ARG A 64 -7.617 3.387 6.942 1.00 0.00 N ATOM 628 CA ARG A 64 -8.774 4.307 7.138 1.00 0.00 C ATOM 629 C ARG A 64 -10.071 3.618 6.708 1.00 0.00 C ATOM 630 O ARG A 64 -11.037 3.578 7.444 1.00 0.00 O ATOM 631 CB ARG A 64 -8.481 5.506 6.237 1.00 0.00 C ATOM 632 CG ARG A 64 -9.550 6.577 6.457 1.00 0.00 C ATOM 633 CD ARG A 64 -9.324 7.730 5.479 1.00 0.00 C ATOM 634 NE ARG A 64 -7.960 8.237 5.794 1.00 0.00 N ATOM 635 CZ ARG A 64 -7.815 9.293 6.547 1.00 0.00 C ATOM 636 NH1 ARG A 64 -8.361 10.424 6.194 1.00 0.00 N ATOM 637 NH2 ARG A 64 -7.127 9.217 7.652 1.00 0.00 N ATOM 0 H ARG A 64 -6.944 3.678 6.233 1.00 0.00 H new ATOM 0 HA ARG A 64 -8.899 4.601 8.180 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -7.494 5.910 6.460 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -8.470 5.196 5.192 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -10.543 6.151 6.311 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -9.508 6.943 7.483 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -9.390 7.390 4.445 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -10.075 8.510 5.607 1.00 0.00 H new ATOM 0 HE ARG A 64 -7.139 7.759 5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -8.901 10.482 5.330 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -8.248 11.250 6.782 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -6.702 8.332 7.928 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -7.014 10.043 8.240 1.00 0.00 H new ATOM 651 N LYS A 65 -10.099 3.074 5.523 1.00 0.00 N ATOM 652 CA LYS A 65 -11.321 2.357 5.061 1.00 0.00 C ATOM 653 C LYS A 65 -11.663 1.222 6.029 1.00 0.00 C ATOM 654 O LYS A 65 -12.788 1.086 6.468 1.00 0.00 O ATOM 655 CB LYS A 65 -10.959 1.808 3.680 1.00 0.00 C ATOM 656 CG LYS A 65 -10.725 2.974 2.718 1.00 0.00 C ATOM 657 CD LYS A 65 -12.039 3.722 2.483 1.00 0.00 C ATOM 658 CE LYS A 65 -11.847 4.749 1.365 1.00 0.00 C ATOM 659 NZ LYS A 65 -12.428 4.111 0.151 1.00 0.00 N ATOM 0 H LYS A 65 -9.329 3.095 4.855 1.00 0.00 H new ATOM 0 HA LYS A 65 -12.195 3.007 5.019 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -10.064 1.190 3.745 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -11.761 1.170 3.308 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.978 3.653 3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -10.332 2.603 1.771 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -12.827 3.019 2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -12.355 4.221 3.399 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -12.353 5.686 1.599 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.792 4.983 1.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.333 4.756 -0.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.922 3.225 -0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -13.434 3.906 0.315 1.00 0.00 H new ATOM 673 N ARG A 66 -10.700 0.410 6.374 1.00 0.00 N ATOM 674 CA ARG A 66 -10.965 -0.693 7.343 1.00 0.00 C ATOM 675 C ARG A 66 -11.537 -0.115 8.641 1.00 0.00 C ATOM 676 O ARG A 66 -12.444 -0.664 9.232 1.00 0.00 O ATOM 677 CB ARG A 66 -9.602 -1.341 7.592 1.00 0.00 C ATOM 678 CG ARG A 66 -9.778 -2.570 8.488 1.00 0.00 C ATOM 679 CD ARG A 66 -8.424 -3.256 8.695 1.00 0.00 C ATOM 680 NE ARG A 66 -7.643 -2.321 9.553 1.00 0.00 N ATOM 681 CZ ARG A 66 -6.347 -2.449 9.648 1.00 0.00 C ATOM 682 NH1 ARG A 66 -5.815 -3.637 9.750 1.00 0.00 N ATOM 683 NH2 ARG A 66 -5.584 -1.390 9.640 1.00 0.00 N ATOM 0 H ARG A 66 -9.742 0.462 6.027 1.00 0.00 H new ATOM 0 HA ARG A 66 -11.690 -1.415 6.967 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -9.146 -1.630 6.645 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.928 -0.626 8.065 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -10.197 -2.274 9.450 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -10.483 -3.266 8.033 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -8.543 -4.227 9.176 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -7.921 -3.432 7.744 1.00 0.00 H new ATOM 0 HE ARG A 66 -8.121 -1.581 10.066 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -6.412 -4.464 9.755 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.803 -3.738 9.824 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -6.000 -0.462 9.560 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.572 -1.490 9.714 1.00 0.00 H new ATOM 697 N GLN A 67 -11.014 0.998 9.083 1.00 0.00 N ATOM 698 CA GLN A 67 -11.525 1.619 10.340 1.00 0.00 C ATOM 699 C GLN A 67 -11.171 3.108 10.366 1.00 0.00 C ATOM 700 O GLN A 67 -10.200 3.535 9.774 1.00 0.00 O ATOM 701 CB GLN A 67 -10.813 0.878 11.471 1.00 0.00 C ATOM 702 CG GLN A 67 -9.321 1.218 11.444 1.00 0.00 C ATOM 703 CD GLN A 67 -8.568 0.293 12.402 1.00 0.00 C ATOM 704 OE1 GLN A 67 -8.870 -0.880 12.495 1.00 0.00 O ATOM 705 NE2 GLN A 67 -7.593 0.775 13.124 1.00 0.00 N ATOM 0 H GLN A 67 -10.255 1.504 8.628 1.00 0.00 H new ATOM 0 HA GLN A 67 -12.609 1.544 10.429 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -11.244 1.159 12.432 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -10.954 -0.197 11.361 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.930 1.107 10.432 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -9.169 2.258 11.732 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -7.339 1.760 13.046 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -7.085 0.167 13.766 1.00 0.00 H new ATOM 714 N ALA A 68 -11.953 3.904 11.041 1.00 0.00 N ATOM 715 CA ALA A 68 -11.658 5.364 11.098 1.00 0.00 C ATOM 716 C ALA A 68 -11.442 5.810 12.547 1.00 0.00 C ATOM 717 O ALA A 68 -12.029 5.272 13.465 1.00 0.00 O ATOM 718 CB ALA A 68 -12.895 6.039 10.508 1.00 0.00 C ATOM 0 H ALA A 68 -12.783 3.608 11.555 1.00 0.00 H new ATOM 0 HA ALA A 68 -10.751 5.622 10.552 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -12.757 7.120 10.514 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -13.042 5.698 9.483 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -13.770 5.781 11.105 1.00 0.00 H new ATOM 724 N ASP A 69 -10.609 6.792 12.759 1.00 0.00 N ATOM 725 CA ASP A 69 -10.362 7.271 14.150 1.00 0.00 C ATOM 726 C ASP A 69 -11.673 7.746 14.784 1.00 0.00 C ATOM 727 O ASP A 69 -11.912 7.552 15.959 1.00 0.00 O ATOM 728 CB ASP A 69 -9.387 8.439 13.999 1.00 0.00 C ATOM 729 CG ASP A 69 -8.910 8.890 15.381 1.00 0.00 C ATOM 730 OD1 ASP A 69 -7.978 8.291 15.889 1.00 0.00 O ATOM 731 OD2 ASP A 69 -9.488 9.827 15.907 1.00 0.00 O ATOM 0 H ASP A 69 -10.089 7.283 12.031 1.00 0.00 H new ATOM 0 HA ASP A 69 -9.962 6.487 14.793 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.535 8.138 13.389 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -9.873 9.267 13.482 1.00 0.00 H new TER 736 ASP A 69