USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 339 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.89!) USER MOD Single : A 17 SER OG : rot 75:sc= 1.04 USER MOD Single : A 19 THR OG1 : rot 88:sc= -0.577! USER MOD Single : A 21 MET CE :methyl 166:sc=-0.00801 (180deg=-0.233) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 167:sc=-0.00617 (180deg=-0.236) USER MOD Single : A 36 THR OG1 : rot -150:sc= -1.36 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 127:sc= 0.953! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 CA PRO A 6 3.319 7.278 30.519 1.00 0.00 C ATOM 2 C PRO A 6 2.277 6.930 29.468 1.00 0.00 C ATOM 3 O PRO A 6 2.566 6.228 28.501 1.00 0.00 O ATOM 5 N ALA A 7 1.062 7.430 29.675 1.00 0.00 N ATOM 6 CA ALA A 7 -0.048 7.188 28.759 1.00 0.00 C ATOM 7 C ALA A 7 0.163 7.941 27.456 1.00 0.00 C ATOM 8 O ALA A 7 -0.158 7.442 26.380 1.00 0.00 O ATOM 9 CB ALA A 7 -1.357 7.653 29.378 1.00 0.00 C ATOM 0 H ALA A 7 0.820 8.011 30.478 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.091 6.117 28.563 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.175 7.466 28.683 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.536 7.107 30.304 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.300 8.720 29.592 1.00 0.00 H new ATOM 15 N LYS A 8 0.708 9.150 27.573 1.00 0.00 N ATOM 16 CA LYS A 8 0.974 10.000 26.416 1.00 0.00 C ATOM 17 C LYS A 8 1.761 9.235 25.364 1.00 0.00 C ATOM 18 O LYS A 8 1.452 9.299 24.176 1.00 0.00 O ATOM 19 CB LYS A 8 1.786 11.229 26.829 1.00 0.00 C ATOM 20 CG LYS A 8 2.055 12.205 25.696 1.00 0.00 C ATOM 21 CD LYS A 8 2.815 13.426 26.187 1.00 0.00 C ATOM 22 CE LYS A 8 3.097 14.396 25.051 1.00 0.00 C ATOM 23 NZ LYS A 8 3.832 15.603 25.520 1.00 0.00 N ATOM 0 H LYS A 8 0.976 9.565 28.465 1.00 0.00 H new ATOM 0 HA LYS A 8 0.014 10.313 26.005 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.255 11.751 27.625 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.739 10.899 27.244 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.628 11.708 24.913 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.111 12.517 25.250 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.237 13.929 26.962 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.755 13.113 26.642 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.681 13.892 24.280 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.157 14.700 24.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.005 16.239 24.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.264 16.098 26.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.741 15.316 25.936 1.00 0.00 H new ATOM 37 N ALA A 9 2.780 8.514 25.820 1.00 0.00 N ATOM 38 CA ALA A 9 3.632 7.723 24.937 1.00 0.00 C ATOM 39 C ALA A 9 2.887 6.496 24.436 1.00 0.00 C ATOM 40 O ALA A 9 3.088 6.054 23.307 1.00 0.00 O ATOM 41 CB ALA A 9 4.878 7.261 25.677 1.00 0.00 C ATOM 0 H ALA A 9 3.038 8.461 26.805 1.00 0.00 H new ATOM 0 HA ALA A 9 3.914 8.353 24.093 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.503 6.673 25.005 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.437 8.129 26.025 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.588 6.650 26.531 1.00 0.00 H new ATOM 47 N ALA A 10 2.025 5.957 25.292 1.00 0.00 N ATOM 48 CA ALA A 10 1.233 4.777 24.962 1.00 0.00 C ATOM 49 C ALA A 10 0.212 5.105 23.884 1.00 0.00 C ATOM 50 O ALA A 10 0.064 4.369 22.911 1.00 0.00 O ATOM 51 CB ALA A 10 0.491 4.275 26.192 1.00 0.00 C ATOM 0 H ALA A 10 1.856 6.323 26.229 1.00 0.00 H new ATOM 0 HA ALA A 10 1.916 4.008 24.601 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.095 3.394 25.929 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.209 4.014 26.969 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.174 5.057 26.560 1.00 0.00 H new ATOM 57 N PHE A 11 -0.486 6.221 24.073 1.00 0.00 N ATOM 58 CA PHE A 11 -1.503 6.675 23.129 1.00 0.00 C ATOM 59 C PHE A 11 -0.852 7.230 21.873 1.00 0.00 C ATOM 60 O PHE A 11 -1.298 6.960 20.759 1.00 0.00 O ATOM 61 CB PHE A 11 -2.362 7.775 23.755 1.00 0.00 C ATOM 62 CG PHE A 11 -3.462 8.269 22.859 1.00 0.00 C ATOM 63 CD1 PHE A 11 -4.622 7.534 22.693 1.00 0.00 C ATOM 64 CD2 PHE A 11 -3.336 9.470 22.182 1.00 0.00 C ATOM 65 CE1 PHE A 11 -5.634 7.989 21.868 1.00 0.00 C ATOM 66 CE2 PHE A 11 -4.347 9.925 21.358 1.00 0.00 C ATOM 67 CZ PHE A 11 -5.492 9.190 21.199 1.00 0.00 C ATOM 0 H PHE A 11 -0.364 6.833 24.880 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.127 5.818 22.875 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.800 7.399 24.679 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.721 8.614 24.025 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.738 6.595 23.213 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.437 10.058 22.299 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.535 7.406 21.746 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.234 10.864 20.837 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.281 9.548 20.553 1.00 0.00 H new ATOM 77 N ASP A 12 0.207 8.008 22.071 1.00 0.00 N ATOM 78 CA ASP A 12 0.945 8.620 20.968 1.00 0.00 C ATOM 79 C ASP A 12 1.758 7.572 20.226 1.00 0.00 C ATOM 80 O ASP A 12 1.869 7.610 19.003 1.00 0.00 O ATOM 81 CB ASP A 12 1.902 9.692 21.493 1.00 0.00 C ATOM 82 CG ASP A 12 2.535 10.504 20.380 1.00 0.00 C ATOM 83 OD1 ASP A 12 1.784 11.090 19.572 1.00 0.00 O ATOM 84 OD2 ASP A 12 3.781 10.554 20.316 1.00 0.00 O ATOM 0 H ASP A 12 0.578 8.232 22.994 1.00 0.00 H new ATOM 0 HA ASP A 12 0.219 9.072 20.292 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.361 10.360 22.163 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.686 9.217 22.082 1.00 0.00 H new ATOM 90 N SER A 13 2.323 6.638 20.986 1.00 0.00 N ATOM 91 CA SER A 13 3.135 5.562 20.427 1.00 0.00 C ATOM 92 C SER A 13 2.287 4.656 19.549 1.00 0.00 C ATOM 93 O SER A 13 2.690 4.288 18.447 1.00 0.00 O ATOM 94 CB SER A 13 3.747 4.716 21.545 1.00 0.00 C ATOM 95 OG SER A 13 4.539 3.667 21.016 1.00 0.00 O ATOM 0 H SER A 13 2.232 6.606 22.001 1.00 0.00 H new ATOM 0 HA SER A 13 3.927 6.018 19.833 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.358 5.347 22.190 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.954 4.299 22.166 1.00 0.00 H new ATOM 0 HG SER A 13 4.920 3.142 21.751 1.00 0.00 H new ATOM 101 N LEU A 14 1.107 4.306 20.054 1.00 0.00 N ATOM 102 CA LEU A 14 0.176 3.441 19.335 1.00 0.00 C ATOM 103 C LEU A 14 -0.316 4.124 18.070 1.00 0.00 C ATOM 104 O LEU A 14 -0.322 3.531 16.994 1.00 0.00 O ATOM 105 CB LEU A 14 -1.035 3.113 20.210 1.00 0.00 C ATOM 106 CG LEU A 14 -2.087 2.189 19.593 1.00 0.00 C ATOM 107 CD1 LEU A 14 -1.497 0.817 19.308 1.00 0.00 C ATOM 108 CD2 LEU A 14 -3.267 2.012 20.536 1.00 0.00 C ATOM 0 H LEU A 14 0.771 4.612 20.967 1.00 0.00 H new ATOM 0 HA LEU A 14 0.706 2.524 19.078 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.677 2.656 21.132 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.521 4.049 20.486 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.420 2.650 18.663 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.262 0.176 18.870 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.664 0.917 18.612 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.141 0.374 20.238 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.003 1.352 20.078 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.922 1.576 21.473 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.723 2.982 20.734 1.00 0.00 H new ATOM 120 N GLN A 15 -0.729 5.381 18.219 1.00 0.00 N ATOM 121 CA GLN A 15 -1.232 6.174 17.101 1.00 0.00 C ATOM 122 C GLN A 15 -0.216 6.206 15.971 1.00 0.00 C ATOM 123 O GLN A 15 -0.572 6.104 14.799 1.00 0.00 O ATOM 124 CB GLN A 15 -1.507 7.612 17.545 1.00 0.00 C ATOM 125 CG GLN A 15 -2.114 8.490 16.463 1.00 0.00 C ATOM 126 CD GLN A 15 -2.432 9.888 16.958 1.00 0.00 C ATOM 127 OE1 GLN A 15 -2.186 10.217 18.118 1.00 0.00 O ATOM 128 NE2 GLN A 15 -2.982 10.715 16.076 1.00 0.00 N ATOM 0 H GLN A 15 -0.724 5.875 19.111 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.156 5.711 16.755 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.179 7.594 18.403 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.573 8.062 17.882 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.423 8.554 15.622 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.026 8.024 16.091 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.167 10.397 15.125 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.219 11.669 16.350 1.00 0.00 H new ATOM 137 N ALA A 16 1.053 6.349 16.345 1.00 0.00 N ATOM 138 CA ALA A 16 2.149 6.398 15.380 1.00 0.00 C ATOM 139 C ALA A 16 2.398 5.022 14.787 1.00 0.00 C ATOM 140 O ALA A 16 2.502 4.867 13.572 1.00 0.00 O ATOM 141 CB ALA A 16 3.428 6.871 16.054 1.00 0.00 C ATOM 0 H ALA A 16 1.349 6.434 17.317 1.00 0.00 H new ATOM 0 HA ALA A 16 1.867 7.094 14.590 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.235 6.902 15.322 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.274 7.868 16.467 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.692 6.182 16.857 1.00 0.00 H new ATOM 147 N SER A 17 2.493 4.027 15.664 1.00 0.00 N ATOM 148 CA SER A 17 2.731 2.645 15.255 1.00 0.00 C ATOM 149 C SER A 17 1.661 2.188 14.278 1.00 0.00 C ATOM 150 O SER A 17 1.966 1.723 13.182 1.00 0.00 O ATOM 151 CB SER A 17 2.706 1.715 16.470 1.00 0.00 C ATOM 152 OG SER A 17 3.786 1.990 17.345 1.00 0.00 O ATOM 0 H SER A 17 2.408 4.154 16.673 1.00 0.00 H new ATOM 0 HA SER A 17 3.710 2.603 14.778 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.763 1.833 17.003 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.757 0.678 16.139 1.00 0.00 H new ATOM 0 HG SER A 17 3.602 2.814 17.843 1.00 0.00 H new ATOM 158 N ALA A 18 0.405 2.330 14.691 1.00 0.00 N ATOM 159 CA ALA A 18 -0.736 1.939 13.870 1.00 0.00 C ATOM 160 C ALA A 18 -0.885 2.878 12.684 1.00 0.00 C ATOM 161 O ALA A 18 -1.360 2.482 11.622 1.00 0.00 O ATOM 162 CB ALA A 18 -2.018 1.987 14.687 1.00 0.00 C ATOM 0 H ALA A 18 0.150 2.717 15.600 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.560 0.923 13.516 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.860 1.693 14.060 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.937 1.302 15.531 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.177 3.000 15.056 1.00 0.00 H new ATOM 168 N THR A 19 -0.472 4.126 12.883 1.00 0.00 N ATOM 169 CA THR A 19 -0.548 5.149 11.844 1.00 0.00 C ATOM 170 C THR A 19 0.526 4.918 10.792 1.00 0.00 C ATOM 171 O THR A 19 0.238 4.864 9.598 1.00 0.00 O ATOM 172 CB THR A 19 -0.346 6.561 12.426 1.00 0.00 C ATOM 173 OG1 THR A 19 -1.385 6.843 13.372 1.00 0.00 O ATOM 174 CG2 THR A 19 -0.390 7.604 11.320 1.00 0.00 C ATOM 0 H THR A 19 -0.077 4.456 13.764 1.00 0.00 H new ATOM 0 HA THR A 19 -1.541 5.077 11.400 1.00 0.00 H new ATOM 0 HB THR A 19 0.627 6.598 12.915 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.119 6.517 14.257 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.246 8.596 11.749 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.401 7.402 10.598 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.357 7.563 10.819 1.00 0.00 H new ATOM 182 N GLU A 20 1.765 4.784 11.256 1.00 0.00 N ATOM 183 CA GLU A 20 2.908 4.558 10.375 1.00 0.00 C ATOM 184 C GLU A 20 2.752 3.245 9.627 1.00 0.00 C ATOM 185 O GLU A 20 3.031 3.161 8.434 1.00 0.00 O ATOM 186 CB GLU A 20 4.205 4.502 11.184 1.00 0.00 C ATOM 187 CG GLU A 20 4.620 5.836 11.785 1.00 0.00 C ATOM 188 CD GLU A 20 5.879 5.731 12.622 1.00 0.00 C ATOM 189 OE1 GLU A 20 6.399 4.605 12.775 1.00 0.00 O ATOM 190 OE2 GLU A 20 6.346 6.774 13.126 1.00 0.00 O ATOM 0 H GLU A 20 2.005 4.828 12.246 1.00 0.00 H new ATOM 0 HA GLU A 20 2.949 5.385 9.666 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.089 3.774 11.987 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.007 4.141 10.540 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.780 6.557 10.984 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.808 6.220 12.403 1.00 0.00 H new ATOM 198 N MET A 21 2.300 2.223 10.349 1.00 0.00 N ATOM 199 CA MET A 21 2.095 0.895 9.777 1.00 0.00 C ATOM 200 C MET A 21 1.003 0.932 8.721 1.00 0.00 C ATOM 201 O MET A 21 1.093 0.258 7.697 1.00 0.00 O ATOM 202 CB MET A 21 1.682 -0.099 10.864 1.00 0.00 C ATOM 203 CG MET A 21 1.528 -1.529 10.372 1.00 0.00 C ATOM 204 SD MET A 21 3.084 -2.240 9.804 1.00 0.00 S ATOM 205 CE MET A 21 3.942 -2.465 11.359 1.00 0.00 C ATOM 0 H MET A 21 2.067 2.291 11.340 1.00 0.00 H new ATOM 0 HA MET A 21 3.036 0.580 9.325 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.425 -0.079 11.661 1.00 0.00 H new ATOM 0 HB3 MET A 21 0.738 0.227 11.300 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.124 -2.144 11.176 1.00 0.00 H new ATOM 0 HG3 MET A 21 0.804 -1.553 9.558 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.804 -3.115 11.208 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.278 -1.498 11.732 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.267 -2.919 12.084 1.00 0.00 H new ATOM 215 N ILE A 22 -0.027 1.729 8.988 1.00 0.00 N ATOM 216 CA ILE A 22 -1.158 1.876 8.075 1.00 0.00 C ATOM 217 C ILE A 22 -0.681 2.346 6.711 1.00 0.00 C ATOM 218 O ILE A 22 -1.260 1.996 5.685 1.00 0.00 O ATOM 219 CB ILE A 22 -2.178 2.903 8.601 1.00 0.00 C ATOM 220 CG1 ILE A 22 -3.499 2.781 7.839 1.00 0.00 C ATOM 221 CG2 ILE A 22 -1.649 4.318 8.424 1.00 0.00 C ATOM 222 CD1 ILE A 22 -4.645 3.532 8.480 1.00 0.00 C ATOM 0 H ILE A 22 -0.102 2.288 9.838 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.633 0.898 7.998 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.340 2.700 9.659 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.357 3.151 6.823 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.766 1.727 7.760 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.383 5.031 8.801 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.717 4.430 8.978 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.468 4.509 7.366 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.547 3.398 7.883 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.815 3.147 9.486 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.400 4.593 8.534 1.00 0.00 H new ATOM 234 N GLY A 23 0.383 3.145 6.717 1.00 0.00 N ATOM 235 CA GLY A 23 0.962 3.683 5.490 1.00 0.00 C ATOM 236 C GLY A 23 1.671 2.586 4.711 1.00 0.00 C ATOM 237 O GLY A 23 1.702 2.604 3.483 1.00 0.00 O ATOM 0 H GLY A 23 0.865 3.436 7.567 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.179 4.126 4.875 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.666 4.479 5.732 1.00 0.00 H new ATOM 241 N TYR A 24 2.238 1.635 5.446 1.00 0.00 N ATOM 242 CA TYR A 24 2.958 0.513 4.850 1.00 0.00 C ATOM 243 C TYR A 24 2.008 -0.366 4.054 1.00 0.00 C ATOM 244 O TYR A 24 2.301 -0.750 2.924 1.00 0.00 O ATOM 245 CB TYR A 24 3.612 -0.342 5.937 1.00 0.00 C ATOM 246 CG TYR A 24 4.838 0.289 6.558 1.00 0.00 C ATOM 247 CD1 TYR A 24 6.076 0.200 5.935 1.00 0.00 C ATOM 248 CD2 TYR A 24 4.753 0.971 7.765 1.00 0.00 C ATOM 249 CE1 TYR A 24 7.202 0.773 6.495 1.00 0.00 C ATOM 250 CE2 TYR A 24 5.868 1.550 8.340 1.00 0.00 C ATOM 251 CZ TYR A 24 7.088 1.452 7.708 1.00 0.00 C ATOM 252 OH TYR A 24 8.200 2.029 8.278 1.00 0.00 O ATOM 0 H TYR A 24 2.212 1.619 6.466 1.00 0.00 H new ATOM 0 HA TYR A 24 3.724 0.922 4.191 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.880 -0.538 6.720 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.888 -1.306 5.510 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.160 -0.327 4.996 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.798 1.050 8.263 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.159 0.696 5.999 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.784 2.076 9.279 1.00 0.00 H new ATOM 0 HH TYR A 24 7.948 2.463 9.120 1.00 0.00 H new ATOM 262 N ALA A 25 0.865 -0.674 4.660 1.00 0.00 N ATOM 263 CA ALA A 25 -0.154 -1.509 4.029 1.00 0.00 C ATOM 264 C ALA A 25 -0.638 -0.873 2.737 1.00 0.00 C ATOM 265 O ALA A 25 -0.706 -1.527 1.699 1.00 0.00 O ATOM 266 CB ALA A 25 -1.347 -1.682 4.957 1.00 0.00 C ATOM 0 H ALA A 25 0.619 -0.354 5.597 1.00 0.00 H new ATOM 0 HA ALA A 25 0.295 -2.479 3.817 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.097 -2.307 4.472 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.022 -2.157 5.883 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.777 -0.706 5.182 1.00 0.00 H new ATOM 272 N TRP A 26 -0.972 0.413 2.820 1.00 0.00 N ATOM 273 CA TRP A 26 -1.456 1.167 1.668 1.00 0.00 C ATOM 274 C TRP A 26 -0.389 1.231 0.587 1.00 0.00 C ATOM 275 O TRP A 26 -0.679 1.063 -0.596 1.00 0.00 O ATOM 276 CB TRP A 26 -1.817 2.597 2.076 1.00 0.00 C ATOM 277 CG TRP A 26 -2.332 3.432 0.945 1.00 0.00 C ATOM 278 CD1 TRP A 26 -1.658 4.412 0.276 1.00 0.00 C ATOM 279 CD2 TRP A 26 -3.633 3.360 0.348 1.00 0.00 C ATOM 280 NE1 TRP A 26 -2.456 4.957 -0.700 1.00 0.00 N ATOM 281 CE2 TRP A 26 -3.675 4.327 -0.676 1.00 0.00 C ATOM 282 CE3 TRP A 26 -4.765 2.574 0.579 1.00 0.00 C ATOM 283 CZ2 TRP A 26 -4.805 4.528 -1.467 1.00 0.00 C ATOM 284 CZ3 TRP A 26 -5.883 2.776 -0.208 1.00 0.00 C ATOM 285 CH2 TRP A 26 -5.898 3.744 -1.218 1.00 0.00 C ATOM 0 H TRP A 26 -0.915 0.957 3.681 1.00 0.00 H new ATOM 0 HA TRP A 26 -2.340 0.657 1.286 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.570 2.562 2.863 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.936 3.078 2.500 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.643 4.716 0.484 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.187 5.706 -1.338 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -4.766 1.824 1.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.817 5.275 -2.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -6.764 2.174 -0.040 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.790 3.875 -1.813 1.00 0.00 H new ATOM 296 N ALA A 27 0.847 1.474 1.012 1.00 0.00 N ATOM 297 CA ALA A 27 1.982 1.566 0.099 1.00 0.00 C ATOM 298 C ALA A 27 2.263 0.213 -0.537 1.00 0.00 C ATOM 299 O ALA A 27 2.462 0.114 -1.745 1.00 0.00 O ATOM 300 CB ALA A 27 3.228 2.017 0.846 1.00 0.00 C ATOM 0 H ALA A 27 1.090 1.612 1.993 1.00 0.00 H new ATOM 0 HA ALA A 27 1.732 2.292 -0.674 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.066 2.081 0.151 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.051 2.996 1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.462 1.298 1.631 1.00 0.00 H new ATOM 306 N MET A 28 2.279 -0.823 0.297 1.00 0.00 N ATOM 307 CA MET A 28 2.533 -2.187 -0.157 1.00 0.00 C ATOM 308 C MET A 28 1.372 -2.694 -0.997 1.00 0.00 C ATOM 309 O MET A 28 1.566 -3.212 -2.094 1.00 0.00 O ATOM 310 CB MET A 28 2.710 -3.125 1.038 1.00 0.00 C ATOM 311 CG MET A 28 3.039 -4.560 0.658 1.00 0.00 C ATOM 312 SD MET A 28 3.271 -5.625 2.094 1.00 0.00 S ATOM 313 CE MET A 28 1.592 -5.739 2.706 1.00 0.00 C ATOM 0 H MET A 28 2.117 -0.742 1.301 1.00 0.00 H new ATOM 0 HA MET A 28 3.444 -2.173 -0.755 1.00 0.00 H new ATOM 0 HB2 MET A 28 3.505 -2.738 1.675 1.00 0.00 H new ATOM 0 HB3 MET A 28 1.795 -3.118 1.630 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.236 -4.961 0.040 1.00 0.00 H new ATOM 0 HG3 MET A 28 3.945 -4.572 0.052 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.527 -6.538 3.444 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.308 -4.794 3.169 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.917 -5.954 1.878 1.00 0.00 H new ATOM 323 N VAL A 29 0.164 -2.535 -0.462 1.00 0.00 N ATOM 324 CA VAL A 29 -1.053 -2.969 -1.142 1.00 0.00 C ATOM 325 C VAL A 29 -1.246 -2.193 -2.434 1.00 0.00 C ATOM 326 O VAL A 29 -1.494 -2.774 -3.488 1.00 0.00 O ATOM 327 CB VAL A 29 -2.299 -2.746 -0.265 1.00 0.00 C ATOM 328 CG1 VAL A 29 -3.567 -3.010 -1.064 1.00 0.00 C ATOM 329 CG2 VAL A 29 -2.283 -3.684 0.932 1.00 0.00 C ATOM 0 H VAL A 29 0.002 -2.105 0.449 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.938 -4.033 -1.349 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.284 -1.711 0.075 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.438 -2.848 -0.429 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.608 -2.332 -1.916 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.565 -4.040 -1.420 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.171 -3.512 1.541 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.275 -4.717 0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.391 -3.496 1.530 1.00 0.00 H new ATOM 339 N VAL A 30 -1.130 -0.872 -2.334 1.00 0.00 N ATOM 340 CA VAL A 30 -1.288 0.015 -3.482 1.00 0.00 C ATOM 341 C VAL A 30 -0.310 -0.361 -4.584 1.00 0.00 C ATOM 342 O VAL A 30 -0.662 -0.379 -5.761 1.00 0.00 O ATOM 343 CB VAL A 30 -1.029 1.484 -3.100 1.00 0.00 C ATOM 344 CG1 VAL A 30 -0.993 2.359 -4.343 1.00 0.00 C ATOM 345 CG2 VAL A 30 -2.128 1.998 -2.182 1.00 0.00 C ATOM 0 H VAL A 30 -0.925 -0.388 -1.460 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.316 -0.096 -3.828 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.068 1.529 -2.588 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.809 3.394 -4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.196 2.019 -5.004 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.949 2.292 -4.863 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.929 3.038 -1.922 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.089 1.929 -2.691 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.155 1.396 -1.274 1.00 0.00 H new ATOM 355 N VAL A 31 0.922 -0.659 -4.180 1.00 0.00 N ATOM 356 CA VAL A 31 1.978 -1.040 -5.114 1.00 0.00 C ATOM 357 C VAL A 31 1.749 -2.450 -5.633 1.00 0.00 C ATOM 358 O VAL A 31 1.824 -2.700 -6.833 1.00 0.00 O ATOM 359 CB VAL A 31 3.364 -1.003 -4.444 1.00 0.00 C ATOM 360 CG1 VAL A 31 4.421 -1.577 -5.375 1.00 0.00 C ATOM 361 CG2 VAL A 31 3.752 0.428 -4.102 1.00 0.00 C ATOM 0 H VAL A 31 1.215 -0.644 -3.203 1.00 0.00 H new ATOM 0 HA VAL A 31 1.949 -0.322 -5.933 1.00 0.00 H new ATOM 0 HB VAL A 31 3.309 -1.600 -3.534 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.394 -1.543 -4.885 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.172 -2.611 -5.615 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.456 -0.989 -6.292 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.734 0.436 -3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.784 1.024 -5.014 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.017 0.851 -3.417 1.00 0.00 H new ATOM 371 N ILE A 32 1.467 -3.363 -4.708 1.00 0.00 N ATOM 372 CA ILE A 32 1.220 -4.762 -5.043 1.00 0.00 C ATOM 373 C ILE A 32 0.002 -4.887 -5.945 1.00 0.00 C ATOM 374 O ILE A 32 0.059 -5.516 -6.999 1.00 0.00 O ATOM 375 CB ILE A 32 0.964 -5.608 -3.782 1.00 0.00 C ATOM 376 CG1 ILE A 32 2.234 -5.701 -2.935 1.00 0.00 C ATOM 377 CG2 ILE A 32 0.533 -7.016 -4.163 1.00 0.00 C ATOM 378 CD1 ILE A 32 2.012 -6.302 -1.564 1.00 0.00 C ATOM 0 H ILE A 32 1.403 -3.156 -3.711 1.00 0.00 H new ATOM 0 HA ILE A 32 2.112 -5.127 -5.552 1.00 0.00 H new ATOM 0 HB ILE A 32 0.173 -5.123 -3.210 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.972 -6.300 -3.469 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.656 -4.703 -2.820 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.357 -7.600 -3.259 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.384 -6.969 -4.750 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.318 -7.490 -4.753 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.958 -6.335 -1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.299 -5.692 -1.010 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.619 -7.313 -1.669 1.00 0.00 H new ATOM 390 N VAL A 33 -1.098 -4.276 -5.513 1.00 0.00 N ATOM 391 CA VAL A 33 -2.350 -4.300 -6.263 1.00 0.00 C ATOM 392 C VAL A 33 -2.268 -3.373 -7.465 1.00 0.00 C ATOM 393 O VAL A 33 -2.622 -3.751 -8.579 1.00 0.00 O ATOM 394 CB VAL A 33 -3.537 -3.845 -5.394 1.00 0.00 C ATOM 395 CG1 VAL A 33 -4.793 -3.701 -6.241 1.00 0.00 C ATOM 396 CG2 VAL A 33 -3.813 -4.859 -4.295 1.00 0.00 C ATOM 0 H VAL A 33 -1.147 -3.753 -4.638 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.507 -5.330 -6.584 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.275 -2.883 -4.953 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.622 -3.379 -5.611 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.622 -2.960 -7.022 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.036 -4.661 -6.698 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.655 -4.521 -3.691 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.052 -5.824 -4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.931 -4.960 -3.663 1.00 0.00 H new ATOM 406 N GLY A 34 -1.799 -2.154 -7.218 1.00 0.00 N ATOM 407 CA GLY A 34 -1.659 -1.145 -8.265 1.00 0.00 C ATOM 408 C GLY A 34 -0.467 -1.461 -9.153 1.00 0.00 C ATOM 409 O GLY A 34 -0.590 -1.525 -10.374 1.00 0.00 O ATOM 0 H GLY A 34 -1.507 -1.838 -6.293 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.568 -1.107 -8.866 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.534 -0.160 -7.815 1.00 0.00 H new ATOM 413 N ALA A 35 0.685 -1.658 -8.520 1.00 0.00 N ATOM 414 CA ALA A 35 1.922 -1.971 -9.230 1.00 0.00 C ATOM 415 C ALA A 35 1.869 -3.381 -9.797 1.00 0.00 C ATOM 416 O ALA A 35 2.061 -3.588 -10.993 1.00 0.00 O ATOM 417 CB ALA A 35 3.113 -1.875 -8.288 1.00 0.00 C ATOM 0 H ALA A 35 0.788 -1.606 -7.507 1.00 0.00 H new ATOM 0 HA ALA A 35 2.032 -1.251 -10.041 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.027 -2.111 -8.832 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.180 -0.863 -7.888 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.986 -2.582 -7.468 1.00 0.00 H new ATOM 423 N THR A 36 1.606 -4.345 -8.918 1.00 0.00 N ATOM 424 CA THR A 36 1.521 -5.750 -9.303 1.00 0.00 C ATOM 425 C THR A 36 0.367 -5.968 -10.266 1.00 0.00 C ATOM 426 O THR A 36 0.550 -6.498 -11.360 1.00 0.00 O ATOM 427 CB THR A 36 1.295 -6.658 -8.080 1.00 0.00 C ATOM 428 OG1 THR A 36 2.403 -6.536 -7.180 1.00 0.00 O ATOM 429 CG2 THR A 36 1.168 -8.111 -8.511 1.00 0.00 C ATOM 0 H THR A 36 1.447 -4.175 -7.925 1.00 0.00 H new ATOM 0 HA THR A 36 2.469 -6.006 -9.777 1.00 0.00 H new ATOM 0 HB THR A 36 0.374 -6.349 -7.585 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.525 -7.379 -6.695 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.009 -8.738 -7.634 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.322 -8.216 -9.191 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.082 -8.421 -9.018 1.00 0.00 H new ATOM 437 N ILE A 37 -0.823 -5.552 -9.842 1.00 0.00 N ATOM 438 CA ILE A 37 -2.032 -5.690 -10.649 1.00 0.00 C ATOM 439 C ILE A 37 -2.028 -4.683 -11.788 1.00 0.00 C ATOM 440 O ILE A 37 -2.474 -4.981 -12.895 1.00 0.00 O ATOM 441 CB ILE A 37 -3.301 -5.452 -9.810 1.00 0.00 C ATOM 442 CG1 ILE A 37 -3.469 -6.562 -8.770 1.00 0.00 C ATOM 443 CG2 ILE A 37 -4.534 -5.435 -10.701 1.00 0.00 C ATOM 444 CD1 ILE A 37 -4.546 -6.280 -7.745 1.00 0.00 C ATOM 0 H ILE A 37 -0.976 -5.112 -8.935 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.039 -6.708 -11.038 1.00 0.00 H new ATOM 0 HB ILE A 37 -3.194 -4.489 -9.310 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -3.704 -7.495 -9.283 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.520 -6.711 -8.255 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -5.421 -5.266 -10.091 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -4.441 -4.635 -11.436 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -4.624 -6.392 -11.215 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.606 -7.111 -7.042 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -4.304 -5.365 -7.205 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.505 -6.161 -8.249 1.00 0.00 H new ATOM 456 N GLY A 38 -1.519 -3.489 -11.498 1.00 0.00 N ATOM 457 CA GLY A 38 -1.444 -2.413 -12.483 1.00 0.00 C ATOM 458 C GLY A 38 -0.450 -2.762 -13.578 1.00 0.00 C ATOM 459 O GLY A 38 -0.739 -2.617 -14.764 1.00 0.00 O ATOM 0 H GLY A 38 -1.149 -3.240 -10.580 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.428 -2.241 -12.919 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.145 -1.485 -11.995 1.00 0.00 H new ATOM 463 N ILE A 39 0.726 -3.224 -13.161 1.00 0.00 N ATOM 464 CA ILE A 39 1.787 -3.604 -14.087 1.00 0.00 C ATOM 465 C ILE A 39 1.311 -4.703 -15.024 1.00 0.00 C ATOM 466 O ILE A 39 1.577 -4.668 -16.223 1.00 0.00 O ATOM 467 CB ILE A 39 3.028 -4.126 -13.340 1.00 0.00 C ATOM 468 CG1 ILE A 39 3.688 -2.995 -12.548 1.00 0.00 C ATOM 469 CG2 ILE A 39 4.046 -4.684 -14.322 1.00 0.00 C ATOM 470 CD1 ILE A 39 4.165 -1.845 -13.407 1.00 0.00 C ATOM 0 H ILE A 39 0.969 -3.345 -12.178 1.00 0.00 H new ATOM 0 HA ILE A 39 2.049 -2.708 -14.650 1.00 0.00 H new ATOM 0 HB ILE A 39 2.702 -4.913 -12.661 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.978 -2.617 -11.813 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.536 -3.399 -11.994 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.916 -5.048 -13.776 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.599 -5.505 -14.882 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.353 -3.899 -15.013 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.621 -1.083 -12.775 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.900 -2.208 -14.125 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.318 -1.414 -13.941 1.00 0.00 H new ATOM 482 N LYS A 40 0.603 -5.674 -14.455 1.00 0.00 N ATOM 483 CA LYS A 40 0.073 -6.801 -15.218 1.00 0.00 C ATOM 484 C LYS A 40 -0.803 -6.307 -16.357 1.00 0.00 C ATOM 485 O LYS A 40 -0.695 -6.780 -17.486 1.00 0.00 O ATOM 486 CB LYS A 40 -0.769 -7.708 -14.319 1.00 0.00 C ATOM 487 CG LYS A 40 -1.321 -8.938 -15.021 1.00 0.00 C ATOM 488 CD LYS A 40 -2.098 -9.821 -14.058 1.00 0.00 C ATOM 489 CE LYS A 40 -2.662 -11.044 -14.763 1.00 0.00 C ATOM 490 NZ LYS A 40 -3.416 -11.925 -13.829 1.00 0.00 N ATOM 0 H LYS A 40 0.381 -5.703 -13.460 1.00 0.00 H new ATOM 0 HA LYS A 40 0.920 -7.359 -15.617 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -0.161 -8.028 -13.473 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.600 -7.130 -13.914 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.970 -8.631 -15.841 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.502 -9.508 -15.460 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.446 -10.137 -13.244 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.911 -9.249 -13.612 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.319 -10.726 -15.572 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.848 -11.609 -15.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.784 -12.747 -14.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.783 -12.250 -13.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.208 -11.394 -13.415 1.00 0.00 H new ATOM 504 N LEU A 41 -1.672 -5.350 -16.042 1.00 0.00 N ATOM 505 CA LEU A 41 -2.584 -4.770 -17.022 1.00 0.00 C ATOM 506 C LEU A 41 -1.812 -4.242 -18.220 1.00 0.00 C ATOM 507 O LEU A 41 -2.293 -4.286 -19.350 1.00 0.00 O ATOM 508 CB LEU A 41 -3.369 -3.611 -16.404 1.00 0.00 C ATOM 509 CG LEU A 41 -4.408 -3.985 -15.345 1.00 0.00 C ATOM 510 CD1 LEU A 41 -5.019 -2.737 -14.726 1.00 0.00 C ATOM 511 CD2 LEU A 41 -5.529 -4.809 -15.959 1.00 0.00 C ATOM 0 H LEU A 41 -1.763 -4.957 -15.105 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.271 -5.554 -17.340 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.658 -2.917 -15.956 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.876 -3.075 -17.206 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.896 -4.567 -14.578 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.755 -3.026 -13.976 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.235 -2.143 -14.256 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.505 -2.146 -15.503 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.257 -5.064 -15.189 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.018 -4.231 -16.743 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.117 -5.723 -16.386 1.00 0.00 H new ATOM 523 N PHE A 42 -0.608 -3.742 -17.954 1.00 0.00 N ATOM 524 CA PHE A 42 0.258 -3.196 -18.995 1.00 0.00 C ATOM 525 C PHE A 42 0.612 -4.270 -20.009 1.00 0.00 C ATOM 526 O PHE A 42 0.576 -4.034 -21.215 1.00 0.00 O ATOM 527 CB PHE A 42 1.555 -2.659 -18.386 1.00 0.00 C ATOM 528 CG PHE A 42 2.497 -2.065 -19.394 1.00 0.00 C ATOM 529 CD1 PHE A 42 2.278 -0.798 -19.905 1.00 0.00 C ATOM 530 CD2 PHE A 42 3.603 -2.774 -19.830 1.00 0.00 C ATOM 531 CE1 PHE A 42 3.145 -0.252 -20.832 1.00 0.00 C ATOM 532 CE2 PHE A 42 4.470 -2.227 -20.757 1.00 0.00 C ATOM 533 CZ PHE A 42 4.245 -0.972 -21.258 1.00 0.00 C ATOM 0 H PHE A 42 -0.207 -3.704 -17.017 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.282 -2.387 -19.486 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.310 -1.902 -17.641 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.062 -3.469 -17.862 1.00 0.00 H new ATOM 0 HD1 PHE A 42 1.420 -0.230 -19.576 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.790 -3.764 -19.442 1.00 0.00 H new ATOM 0 HE1 PHE A 42 2.963 0.738 -21.224 1.00 0.00 H new ATOM 0 HE2 PHE A 42 5.329 -2.792 -21.088 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.924 -0.547 -21.982 1.00 0.00 H new ATOM 543 N LYS A 43 0.955 -5.451 -19.502 1.00 0.00 N ATOM 544 CA LYS A 43 1.322 -6.585 -20.344 1.00 0.00 C ATOM 545 C LYS A 43 0.103 -7.126 -21.072 1.00 0.00 C ATOM 546 O LYS A 43 0.161 -7.431 -22.260 1.00 0.00 O ATOM 547 CB LYS A 43 1.917 -7.711 -19.496 1.00 0.00 C ATOM 548 CG LYS A 43 3.292 -7.400 -18.927 1.00 0.00 C ATOM 549 CD LYS A 43 3.828 -8.564 -18.110 1.00 0.00 C ATOM 550 CE LYS A 43 5.202 -8.252 -17.541 1.00 0.00 C ATOM 551 NZ LYS A 43 5.735 -9.379 -16.726 1.00 0.00 N ATOM 0 H LYS A 43 0.986 -5.648 -18.502 1.00 0.00 H new ATOM 0 HA LYS A 43 2.059 -6.236 -21.067 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.236 -7.930 -18.673 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.983 -8.613 -20.104 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.982 -7.176 -19.740 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.236 -6.509 -18.301 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.138 -8.789 -17.297 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.885 -9.455 -18.736 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.892 -8.036 -18.357 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.145 -7.354 -16.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.674 -9.126 -16.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.090 -9.569 -15.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.814 -10.229 -17.319 1.00 0.00 H new ATOM 565 N LYS A 44 -1.002 -7.238 -20.338 1.00 0.00 N ATOM 566 CA LYS A 44 -2.257 -7.740 -20.888 1.00 0.00 C ATOM 567 C LYS A 44 -2.904 -6.693 -21.779 1.00 0.00 C ATOM 568 O LYS A 44 -3.367 -6.996 -22.877 1.00 0.00 O ATOM 569 CB LYS A 44 -3.234 -8.088 -19.763 1.00 0.00 C ATOM 570 CG LYS A 44 -4.553 -8.670 -20.244 1.00 0.00 C ATOM 571 CD LYS A 44 -5.450 -9.044 -19.076 1.00 0.00 C ATOM 572 CE LYS A 44 -6.775 -9.613 -19.558 1.00 0.00 C ATOM 573 NZ LYS A 44 -7.661 -9.995 -18.423 1.00 0.00 N ATOM 0 H LYS A 44 -1.052 -6.985 -19.351 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.031 -8.633 -21.471 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.758 -8.802 -19.091 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.437 -7.189 -19.181 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -5.063 -7.945 -20.879 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.362 -9.552 -20.856 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.945 -9.776 -18.446 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.632 -8.165 -18.458 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.281 -8.876 -20.182 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.589 -10.486 -20.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.554 -10.378 -18.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.189 -10.717 -17.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.860 -9.157 -17.840 1.00 0.00 H new ATOM 587 N PHE A 45 -2.930 -5.458 -21.287 1.00 0.00 N ATOM 588 CA PHE A 45 -3.517 -4.339 -22.019 1.00 0.00 C ATOM 589 C PHE A 45 -2.599 -3.901 -23.149 1.00 0.00 C ATOM 590 O PHE A 45 -3.050 -3.629 -24.259 1.00 0.00 O ATOM 591 CB PHE A 45 -3.739 -3.146 -21.087 1.00 0.00 C ATOM 592 CG PHE A 45 -4.379 -1.964 -21.757 1.00 0.00 C ATOM 593 CD1 PHE A 45 -5.739 -1.947 -22.011 1.00 0.00 C ATOM 594 CD2 PHE A 45 -3.621 -0.869 -22.132 1.00 0.00 C ATOM 595 CE1 PHE A 45 -6.328 -0.860 -22.628 1.00 0.00 C ATOM 596 CE2 PHE A 45 -4.210 0.219 -22.749 1.00 0.00 C ATOM 597 CZ PHE A 45 -5.558 0.226 -22.997 1.00 0.00 C ATOM 0 H PHE A 45 -2.548 -5.205 -20.376 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.471 -4.673 -22.426 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -4.364 -3.461 -20.252 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.780 -2.840 -20.669 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -6.347 -2.792 -21.724 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.558 -0.864 -21.941 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.390 -0.859 -22.822 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.606 1.067 -23.037 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.016 1.077 -23.479 1.00 0.00 H new ATOM 607 N THR A 46 -1.305 -3.840 -22.848 1.00 0.00 N ATOM 608 CA THR A 46 -0.294 -3.439 -23.822 1.00 0.00 C ATOM 609 C THR A 46 -0.039 -4.559 -24.816 1.00 0.00 C ATOM 610 O THR A 46 0.056 -4.326 -26.019 1.00 0.00 O ATOM 611 CB THR A 46 1.044 -3.098 -23.139 1.00 0.00 C ATOM 612 OG1 THR A 46 0.859 -1.996 -22.243 1.00 0.00 O ATOM 613 CG2 THR A 46 2.090 -2.720 -24.176 1.00 0.00 C ATOM 0 H THR A 46 -0.929 -4.066 -21.927 1.00 0.00 H new ATOM 0 HA THR A 46 -0.678 -2.556 -24.332 1.00 0.00 H new ATOM 0 HB THR A 46 1.385 -3.975 -22.589 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.189 -2.239 -21.353 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.029 -2.482 -23.676 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.244 -3.556 -24.859 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.748 -1.851 -24.738 1.00 0.00 H new ATOM 621 N SER A 47 0.071 -5.777 -24.295 1.00 0.00 N ATOM 622 CA SER A 47 0.318 -6.959 -25.116 1.00 0.00 C ATOM 623 C SER A 47 -0.945 -7.360 -25.862 1.00 0.00 C ATOM 624 O SER A 47 -0.899 -7.702 -27.041 1.00 0.00 O ATOM 625 CB SER A 47 0.759 -8.135 -24.243 1.00 0.00 C ATOM 626 OG SER A 47 0.992 -9.293 -25.026 1.00 0.00 O ATOM 0 H SER A 47 -0.008 -5.973 -23.297 1.00 0.00 H new ATOM 0 HA SER A 47 1.106 -6.712 -25.828 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.667 -7.870 -23.702 1.00 0.00 H new ATOM 0 HB3 SER A 47 -0.007 -8.345 -23.497 1.00 0.00 H new ATOM 0 HG SER A 47 1.274 -10.030 -24.445 1.00 0.00 H new ATOM 632 N LYS A 48 -2.069 -7.313 -25.154 1.00 0.00 N ATOM 633 CA LYS A 48 -3.366 -7.669 -25.724 1.00 0.00 C ATOM 634 C LYS A 48 -3.863 -6.566 -26.644 1.00 0.00 C ATOM 635 O LYS A 48 -4.414 -6.834 -27.710 1.00 0.00 O ATOM 636 CB LYS A 48 -4.400 -7.877 -24.615 1.00 0.00 C ATOM 637 CG LYS A 48 -5.768 -8.310 -25.116 1.00 0.00 C ATOM 638 CD LYS A 48 -6.727 -8.552 -23.961 1.00 0.00 C ATOM 639 CE LYS A 48 -8.099 -8.971 -24.462 1.00 0.00 C ATOM 640 NZ LYS A 48 -9.047 -9.223 -23.342 1.00 0.00 N ATOM 0 H LYS A 48 -2.108 -7.029 -24.175 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.239 -8.593 -26.289 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.025 -8.628 -23.920 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.507 -6.949 -24.054 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.175 -7.544 -25.776 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.670 -9.220 -25.707 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.324 -9.325 -23.307 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.817 -7.645 -23.364 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.502 -8.193 -25.110 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -8.005 -9.873 -25.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -9.971 -9.506 -23.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.676 -9.983 -22.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.158 -8.356 -22.779 1.00 0.00 H new ATOM 654 N ALA A 49 -3.659 -5.323 -26.215 1.00 0.00 N ATOM 655 CA ALA A 49 -4.077 -4.154 -26.983 1.00 0.00 C ATOM 0 H ALA A 49 -3.202 -5.099 -25.331 1.00 0.00 H new TER 658 ALA A 49