USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0.641 K(o=0.64,f=-0.14) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -176:sc= 0 (180deg=-0.018) USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00953) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ALA A 5 -3.651 -20.980 1.038 1.00 0.00 N ATOM 67 CA ALA A 5 -2.425 -20.265 0.670 1.00 0.00 C ATOM 68 C ALA A 5 -2.644 -19.170 -0.389 1.00 0.00 C ATOM 69 O ALA A 5 -2.069 -18.088 -0.279 1.00 0.00 O ATOM 70 CB ALA A 5 -1.371 -21.280 0.206 1.00 0.00 C ATOM 0 HA ALA A 5 -2.074 -19.740 1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.456 -20.755 -0.069 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.158 -21.979 1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.749 -21.828 -0.657 1.00 0.00 H new ATOM 76 N THR A 6 -3.494 -19.428 -1.391 1.00 0.00 N ATOM 77 CA THR A 6 -3.857 -18.440 -2.417 1.00 0.00 C ATOM 78 C THR A 6 -4.798 -17.351 -1.872 1.00 0.00 C ATOM 79 O THR A 6 -4.742 -16.216 -2.341 1.00 0.00 O ATOM 80 CB THR A 6 -4.444 -19.136 -3.663 1.00 0.00 C ATOM 81 OG1 THR A 6 -3.466 -19.990 -4.225 1.00 0.00 O ATOM 82 CG2 THR A 6 -4.870 -18.150 -4.761 1.00 0.00 C ATOM 0 H THR A 6 -3.952 -20.331 -1.514 1.00 0.00 H new ATOM 0 HA THR A 6 -2.942 -17.930 -2.718 1.00 0.00 H new ATOM 0 HB THR A 6 -5.326 -19.679 -3.325 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.836 -20.435 -5.016 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.274 -18.702 -5.609 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.633 -17.477 -4.370 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.006 -17.570 -5.084 1.00 0.00 H new ATOM 90 N ILE A 7 -5.651 -17.662 -0.884 1.00 0.00 N ATOM 91 CA ILE A 7 -6.639 -16.731 -0.319 1.00 0.00 C ATOM 92 C ILE A 7 -5.919 -15.791 0.660 1.00 0.00 C ATOM 93 O ILE A 7 -5.950 -14.570 0.511 1.00 0.00 O ATOM 94 CB ILE A 7 -7.797 -17.523 0.339 1.00 0.00 C ATOM 95 CG1 ILE A 7 -8.517 -18.407 -0.707 1.00 0.00 C ATOM 96 CG2 ILE A 7 -8.798 -16.564 1.010 1.00 0.00 C ATOM 97 CD1 ILE A 7 -9.481 -19.427 -0.085 1.00 0.00 C ATOM 0 H ILE A 7 -5.674 -18.584 -0.448 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.092 -16.118 -1.099 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.373 -18.171 1.106 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.071 -17.766 -1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.771 -18.938 -1.298 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.603 -17.140 1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.287 -15.984 1.778 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.213 -15.889 0.261 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.951 -20.012 -0.875 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.929 -20.091 0.579 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.249 -18.902 0.483 1.00 0.00 H new ATOM 109 N LEU A 8 -5.202 -16.395 1.612 1.00 0.00 N ATOM 110 CA LEU A 8 -4.140 -15.813 2.423 1.00 0.00 C ATOM 111 C LEU A 8 -3.225 -14.892 1.594 1.00 0.00 C ATOM 112 O LEU A 8 -3.086 -13.715 1.912 1.00 0.00 O ATOM 113 CB LEU A 8 -3.354 -16.983 3.042 1.00 0.00 C ATOM 114 CG LEU A 8 -2.189 -16.565 3.962 1.00 0.00 C ATOM 115 CD1 LEU A 8 -2.667 -15.722 5.154 1.00 0.00 C ATOM 116 CD2 LEU A 8 -1.471 -17.824 4.473 1.00 0.00 C ATOM 0 H LEU A 8 -5.364 -17.374 1.850 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.564 -15.181 3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.044 -17.604 3.613 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.958 -17.603 2.237 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.506 -15.948 3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.812 -15.451 5.774 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.152 -14.817 4.788 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.377 -16.299 5.747 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.646 -17.534 5.124 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.174 -18.442 5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.083 -18.390 3.626 1.00 0.00 H new ATOM 128 N GLY A 9 -2.623 -15.411 0.514 1.00 0.00 N ATOM 129 CA GLY A 9 -1.758 -14.636 -0.373 1.00 0.00 C ATOM 130 C GLY A 9 -2.484 -13.502 -1.127 1.00 0.00 C ATOM 131 O GLY A 9 -1.887 -12.460 -1.395 1.00 0.00 O ATOM 0 H GLY A 9 -2.726 -16.386 0.234 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.946 -14.206 0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.304 -15.309 -1.100 1.00 0.00 H new ATOM 135 N GLN A 10 -3.783 -13.656 -1.433 1.00 0.00 N ATOM 136 CA GLN A 10 -4.636 -12.553 -1.901 1.00 0.00 C ATOM 137 C GLN A 10 -4.747 -11.446 -0.831 1.00 0.00 C ATOM 138 O GLN A 10 -4.552 -10.266 -1.124 1.00 0.00 O ATOM 139 CB GLN A 10 -6.025 -13.076 -2.343 1.00 0.00 C ATOM 140 CG GLN A 10 -6.345 -12.765 -3.817 1.00 0.00 C ATOM 141 CD GLN A 10 -5.324 -13.300 -4.827 1.00 0.00 C ATOM 142 OE1 GLN A 10 -5.009 -12.634 -5.807 1.00 0.00 O ATOM 143 NE2 GLN A 10 -4.787 -14.499 -4.619 1.00 0.00 N ATOM 0 H GLN A 10 -4.271 -14.549 -1.363 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.167 -12.106 -2.777 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.067 -14.154 -2.188 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.793 -12.632 -1.709 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.323 -13.181 -4.057 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.420 -11.684 -3.937 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.057 -15.044 -3.800 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.105 -14.874 -5.279 1.00 0.00 H new ATOM 152 N ALA A 11 -5.016 -11.828 0.425 1.00 0.00 N ATOM 153 CA ALA A 11 -4.982 -10.914 1.567 1.00 0.00 C ATOM 154 C ALA A 11 -3.588 -10.296 1.803 1.00 0.00 C ATOM 155 O ALA A 11 -3.509 -9.140 2.208 1.00 0.00 O ATOM 156 CB ALA A 11 -5.530 -11.609 2.821 1.00 0.00 C ATOM 0 H ALA A 11 -5.264 -12.785 0.675 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.633 -10.072 1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.499 -10.918 3.663 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.560 -11.919 2.644 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.921 -12.484 3.047 1.00 0.00 H new ATOM 162 N ILE A 12 -2.494 -11.012 1.505 1.00 0.00 N ATOM 163 CA ILE A 12 -1.132 -10.464 1.496 1.00 0.00 C ATOM 164 C ILE A 12 -1.001 -9.366 0.437 1.00 0.00 C ATOM 165 O ILE A 12 -0.557 -8.264 0.750 1.00 0.00 O ATOM 166 CB ILE A 12 -0.083 -11.582 1.285 1.00 0.00 C ATOM 167 CG1 ILE A 12 0.054 -12.474 2.531 1.00 0.00 C ATOM 168 CG2 ILE A 12 1.294 -11.063 0.839 1.00 0.00 C ATOM 169 CD1 ILE A 12 0.844 -11.782 3.644 1.00 0.00 C ATOM 0 H ILE A 12 -2.532 -12.001 1.260 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.937 -10.015 2.470 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.468 -12.184 0.462 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.937 -12.738 2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.551 -13.405 2.258 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.976 -11.904 0.712 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.193 -10.531 -0.107 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.690 -10.386 1.596 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.917 -12.446 4.505 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.845 -11.542 3.285 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.333 -10.864 3.936 1.00 0.00 H new ATOM 181 N ALA A 13 -1.407 -9.655 -0.807 1.00 0.00 N ATOM 182 CA ALA A 13 -1.430 -8.690 -1.901 1.00 0.00 C ATOM 183 C ALA A 13 -2.187 -7.411 -1.500 1.00 0.00 C ATOM 184 O ALA A 13 -1.688 -6.307 -1.712 1.00 0.00 O ATOM 185 CB ALA A 13 -2.021 -9.354 -3.151 1.00 0.00 C ATOM 0 H ALA A 13 -1.733 -10.582 -1.080 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.411 -8.378 -2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.040 -8.635 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.408 -10.210 -3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.036 -9.689 -2.939 1.00 0.00 H new ATOM 191 N PHE A 14 -3.356 -7.563 -0.856 1.00 0.00 N ATOM 192 CA PHE A 14 -4.133 -6.449 -0.310 1.00 0.00 C ATOM 193 C PHE A 14 -3.381 -5.687 0.805 1.00 0.00 C ATOM 194 O PHE A 14 -3.151 -4.484 0.686 1.00 0.00 O ATOM 195 CB PHE A 14 -5.503 -6.964 0.165 1.00 0.00 C ATOM 196 CG PHE A 14 -6.423 -5.880 0.705 1.00 0.00 C ATOM 197 CD1 PHE A 14 -7.016 -4.954 -0.183 1.00 0.00 C ATOM 198 CD2 PHE A 14 -6.644 -5.756 2.096 1.00 0.00 C ATOM 199 CE1 PHE A 14 -7.843 -3.924 0.315 1.00 0.00 C ATOM 200 CE2 PHE A 14 -7.474 -4.727 2.592 1.00 0.00 C ATOM 201 CZ PHE A 14 -8.076 -3.814 1.702 1.00 0.00 C ATOM 0 H PHE A 14 -3.788 -8.474 -0.701 1.00 0.00 H new ATOM 0 HA PHE A 14 -4.287 -5.720 -1.105 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -5.999 -7.465 -0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.348 -7.713 0.941 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.836 -5.035 -1.245 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.177 -6.449 2.780 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.298 -3.220 -0.366 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.648 -4.639 3.654 1.00 0.00 H new ATOM 0 HZ PHE A 14 -8.715 -3.031 2.082 1.00 0.00 H new ATOM 211 N VAL A 15 -3.000 -6.372 1.893 1.00 0.00 N ATOM 212 CA VAL A 15 -2.406 -5.768 3.091 1.00 0.00 C ATOM 213 C VAL A 15 -1.056 -5.109 2.777 1.00 0.00 C ATOM 214 O VAL A 15 -0.854 -3.949 3.133 1.00 0.00 O ATOM 215 CB VAL A 15 -2.313 -6.804 4.236 1.00 0.00 C ATOM 216 CG1 VAL A 15 -1.492 -6.284 5.430 1.00 0.00 C ATOM 217 CG2 VAL A 15 -3.717 -7.171 4.750 1.00 0.00 C ATOM 0 H VAL A 15 -3.099 -7.385 1.964 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.062 -4.969 3.435 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.814 -7.678 3.816 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.456 -7.048 6.207 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.479 -6.053 5.102 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.959 -5.383 5.828 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.630 -7.901 5.555 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.213 -6.275 5.124 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.303 -7.597 3.935 1.00 0.00 H new ATOM 227 N LEU A 16 -0.143 -5.816 2.094 1.00 0.00 N ATOM 228 CA LEU A 16 1.116 -5.228 1.621 1.00 0.00 C ATOM 229 C LEU A 16 0.896 -3.915 0.837 1.00 0.00 C ATOM 230 O LEU A 16 1.573 -2.926 1.115 1.00 0.00 O ATOM 231 CB LEU A 16 1.948 -6.231 0.805 1.00 0.00 C ATOM 232 CG LEU A 16 2.539 -7.390 1.637 1.00 0.00 C ATOM 233 CD1 LEU A 16 3.298 -8.323 0.679 1.00 0.00 C ATOM 234 CD2 LEU A 16 3.514 -6.916 2.729 1.00 0.00 C ATOM 0 H LEU A 16 -0.256 -6.802 1.857 1.00 0.00 H new ATOM 0 HA LEU A 16 1.688 -4.975 2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.322 -6.648 0.016 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.763 -5.697 0.317 1.00 0.00 H new ATOM 0 HG LEU A 16 1.712 -7.892 2.139 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.726 -9.152 1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.610 -8.711 -0.072 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.096 -7.768 0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.893 -7.778 3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.346 -6.384 2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.994 -6.249 3.417 1.00 0.00 H new ATOM 246 N PHE A 17 -0.068 -3.880 -0.100 1.00 0.00 N ATOM 247 CA PHE A 17 -0.454 -2.663 -0.831 1.00 0.00 C ATOM 248 C PHE A 17 -0.880 -1.539 0.120 1.00 0.00 C ATOM 249 O PHE A 17 -0.303 -0.454 0.128 1.00 0.00 O ATOM 250 CB PHE A 17 -1.610 -2.963 -1.799 1.00 0.00 C ATOM 251 CG PHE A 17 -1.791 -1.912 -2.882 1.00 0.00 C ATOM 252 CD1 PHE A 17 -1.043 -1.993 -4.078 1.00 0.00 C ATOM 253 CD2 PHE A 17 -2.631 -0.797 -2.655 1.00 0.00 C ATOM 254 CE1 PHE A 17 -1.150 -0.976 -5.051 1.00 0.00 C ATOM 255 CE2 PHE A 17 -2.736 0.220 -3.628 1.00 0.00 C ATOM 256 CZ PHE A 17 -1.997 0.131 -4.825 1.00 0.00 C ATOM 0 H PHE A 17 -0.605 -4.703 -0.372 1.00 0.00 H new ATOM 0 HA PHE A 17 0.423 -2.333 -1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.436 -3.930 -2.270 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.536 -3.048 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.388 -2.835 -4.248 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.193 -0.724 -1.736 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.584 -1.045 -5.968 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.383 1.067 -3.455 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.079 0.909 -5.569 1.00 0.00 H new ATOM 266 N VAL A 18 -1.916 -1.828 0.914 1.00 0.00 N ATOM 267 CA VAL A 18 -2.500 -0.910 1.901 1.00 0.00 C ATOM 268 C VAL A 18 -1.436 -0.302 2.837 1.00 0.00 C ATOM 269 O VAL A 18 -1.420 0.910 3.043 1.00 0.00 O ATOM 270 CB VAL A 18 -3.642 -1.607 2.674 1.00 0.00 C ATOM 271 CG1 VAL A 18 -4.130 -0.783 3.881 1.00 0.00 C ATOM 272 CG2 VAL A 18 -4.849 -1.856 1.751 1.00 0.00 C ATOM 0 H VAL A 18 -2.386 -2.733 0.888 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.931 -0.066 1.362 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.229 -2.549 3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.932 -1.320 4.387 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.303 -0.628 4.574 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.500 0.183 3.537 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.642 -2.348 2.314 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.214 -0.904 1.365 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.546 -2.493 0.920 1.00 0.00 H new ATOM 282 N LEU A 19 -0.538 -1.118 3.402 1.00 0.00 N ATOM 283 CA LEU A 19 0.522 -0.629 4.285 1.00 0.00 C ATOM 284 C LEU A 19 1.673 0.068 3.540 1.00 0.00 C ATOM 285 O LEU A 19 2.245 1.024 4.061 1.00 0.00 O ATOM 286 CB LEU A 19 1.089 -1.741 5.155 1.00 0.00 C ATOM 287 CG LEU A 19 0.098 -2.465 6.066 1.00 0.00 C ATOM 288 CD1 LEU A 19 0.792 -3.632 6.784 1.00 0.00 C ATOM 289 CD2 LEU A 19 -0.580 -1.537 7.086 1.00 0.00 C ATOM 0 H LEU A 19 -0.527 -2.128 3.260 1.00 0.00 H new ATOM 0 HA LEU A 19 0.038 0.118 4.914 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.556 -2.480 4.504 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.879 -1.319 5.777 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.694 -2.847 5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.076 -4.140 7.430 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.177 -4.336 6.046 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.616 -3.250 7.386 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.271 -2.115 7.700 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.178 -1.081 7.723 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.129 -0.756 6.559 1.00 0.00 H new ATOM 301 N PHE A 20 2.013 -0.377 2.322 1.00 0.00 N ATOM 302 CA PHE A 20 2.896 0.377 1.430 1.00 0.00 C ATOM 303 C PHE A 20 2.330 1.789 1.185 1.00 0.00 C ATOM 304 O PHE A 20 3.068 2.764 1.279 1.00 0.00 O ATOM 305 CB PHE A 20 3.126 -0.408 0.126 1.00 0.00 C ATOM 306 CG PHE A 20 4.036 0.276 -0.882 1.00 0.00 C ATOM 307 CD1 PHE A 20 3.493 1.170 -1.834 1.00 0.00 C ATOM 308 CD2 PHE A 20 5.420 -0.008 -0.900 1.00 0.00 C ATOM 309 CE1 PHE A 20 4.327 1.763 -2.807 1.00 0.00 C ATOM 310 CE2 PHE A 20 6.251 0.572 -1.883 1.00 0.00 C ATOM 311 CZ PHE A 20 5.703 1.452 -2.841 1.00 0.00 C ATOM 0 H PHE A 20 1.686 -1.261 1.933 1.00 0.00 H new ATOM 0 HA PHE A 20 3.870 0.506 1.901 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.550 -1.381 0.375 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.160 -0.592 -0.345 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.438 1.400 -1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.843 -0.671 -0.160 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.912 2.455 -3.525 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.306 0.342 -1.902 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.337 1.887 -3.600 1.00 0.00 H new ATOM 321 N CYS A 21 1.011 1.924 0.976 1.00 0.00 N ATOM 322 CA CYS A 21 0.346 3.224 1.049 1.00 0.00 C ATOM 323 C CYS A 21 0.483 3.856 2.453 1.00 0.00 C ATOM 324 O CYS A 21 0.737 5.058 2.545 1.00 0.00 O ATOM 325 CB CYS A 21 -1.113 3.120 0.576 1.00 0.00 C ATOM 326 SG CYS A 21 -1.820 4.777 0.351 1.00 0.00 S ATOM 0 H CYS A 21 0.389 1.146 0.756 1.00 0.00 H new ATOM 0 HA CYS A 21 0.850 3.906 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.160 2.566 -0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.700 2.562 1.305 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.052 4.672 -0.051 1.00 0.00 H new ATOM 332 N MET A 22 0.357 3.079 3.547 1.00 0.00 N ATOM 333 CA MET A 22 0.457 3.611 4.908 1.00 0.00 C ATOM 334 C MET A 22 1.860 4.147 5.268 1.00 0.00 C ATOM 335 O MET A 22 1.980 4.881 6.248 1.00 0.00 O ATOM 336 CB MET A 22 -0.043 2.565 5.923 1.00 0.00 C ATOM 337 CG MET A 22 -0.423 3.171 7.284 1.00 0.00 C ATOM 338 SD MET A 22 -1.158 2.025 8.484 1.00 0.00 S ATOM 339 CE MET A 22 -2.802 1.797 7.765 1.00 0.00 C ATOM 0 H MET A 22 0.185 2.074 3.507 1.00 0.00 H new ATOM 0 HA MET A 22 -0.192 4.486 4.955 1.00 0.00 H new ATOM 0 HB2 MET A 22 -0.910 2.051 5.507 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.732 1.813 6.072 1.00 0.00 H new ATOM 0 HG2 MET A 22 0.472 3.607 7.728 1.00 0.00 H new ATOM 0 HG3 MET A 22 -1.125 3.987 7.113 1.00 0.00 H new ATOM 0 HE1 MET A 22 -3.404 1.173 8.425 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.284 2.767 7.644 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.710 1.314 6.792 1.00 0.00 H new ATOM 349 N LYS A 23 2.912 3.784 4.510 1.00 0.00 N ATOM 350 CA LYS A 23 4.306 4.117 4.830 1.00 0.00 C ATOM 351 C LYS A 23 5.115 4.748 3.692 1.00 0.00 C ATOM 352 O LYS A 23 5.829 5.726 3.905 1.00 0.00 O ATOM 353 CB LYS A 23 5.026 2.842 5.320 1.00 0.00 C ATOM 354 CG LYS A 23 6.166 3.183 6.291 1.00 0.00 C ATOM 355 CD LYS A 23 6.872 1.902 6.767 1.00 0.00 C ATOM 356 CE LYS A 23 8.066 2.192 7.690 1.00 0.00 C ATOM 357 NZ LYS A 23 7.649 2.820 8.961 1.00 0.00 N ATOM 0 H LYS A 23 2.813 3.245 3.649 1.00 0.00 H new ATOM 0 HA LYS A 23 4.252 4.885 5.601 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.310 2.184 5.813 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.425 2.296 4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.884 3.840 5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.770 3.727 7.149 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.156 1.271 7.293 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.216 1.338 5.900 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.593 1.262 7.902 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.769 2.847 7.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.480 2.951 9.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.214 3.744 8.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.959 2.207 9.441 1.00 0.00 H new ATOM 371 N TYR A 24 5.063 4.157 2.499 1.00 0.00 N ATOM 372 CA TYR A 24 5.786 4.630 1.321 1.00 0.00 C ATOM 373 C TYR A 24 5.173 5.920 0.736 1.00 0.00 C ATOM 374 O TYR A 24 5.865 6.667 0.046 1.00 0.00 O ATOM 375 CB TYR A 24 5.845 3.496 0.280 1.00 0.00 C ATOM 376 CG TYR A 24 7.086 3.536 -0.588 1.00 0.00 C ATOM 377 CD1 TYR A 24 7.103 4.292 -1.780 1.00 0.00 C ATOM 378 CD2 TYR A 24 8.254 2.860 -0.168 1.00 0.00 C ATOM 379 CE1 TYR A 24 8.278 4.354 -2.557 1.00 0.00 C ATOM 380 CE2 TYR A 24 9.426 2.921 -0.945 1.00 0.00 C ATOM 381 CZ TYR A 24 9.438 3.667 -2.142 1.00 0.00 C ATOM 382 OH TYR A 24 10.573 3.723 -2.895 1.00 0.00 O ATOM 0 H TYR A 24 4.507 3.321 2.322 1.00 0.00 H new ATOM 0 HA TYR A 24 6.801 4.896 1.616 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.803 2.537 0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.963 3.553 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.217 4.822 -2.096 1.00 0.00 H new ATOM 0 HD2 TYR A 24 8.247 2.295 0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.290 4.928 -3.471 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.315 2.397 -0.625 1.00 0.00 H new ATOM 0 HH TYR A 24 11.278 3.195 -2.465 1.00 0.00 H new ATOM 392 N VAL A 25 3.881 6.175 1.009 1.00 0.00 N ATOM 393 CA VAL A 25 3.099 7.286 0.453 1.00 0.00 C ATOM 394 C VAL A 25 2.737 8.318 1.537 1.00 0.00 C ATOM 395 O VAL A 25 2.873 9.516 1.299 1.00 0.00 O ATOM 396 CB VAL A 25 1.851 6.753 -0.288 1.00 0.00 C ATOM 397 CG1 VAL A 25 1.034 7.895 -0.917 1.00 0.00 C ATOM 398 CG2 VAL A 25 2.240 5.755 -1.395 1.00 0.00 C ATOM 0 H VAL A 25 3.337 5.592 1.645 1.00 0.00 H new ATOM 0 HA VAL A 25 3.716 7.808 -0.278 1.00 0.00 H new ATOM 0 HB VAL A 25 1.241 6.246 0.460 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.165 7.482 -1.429 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.703 8.579 -0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.654 8.435 -1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.340 5.399 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.888 6.249 -2.119 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.768 4.910 -0.954 1.00 0.00 H new ATOM 408 N TRP A 26 2.278 7.878 2.720 1.00 0.00 N ATOM 409 CA TRP A 26 1.821 8.749 3.811 1.00 0.00 C ATOM 410 C TRP A 26 2.784 9.913 4.154 1.00 0.00 C ATOM 411 O TRP A 26 2.388 11.066 4.001 1.00 0.00 O ATOM 412 CB TRP A 26 1.445 7.891 5.037 1.00 0.00 C ATOM 413 CG TRP A 26 0.038 7.357 5.092 1.00 0.00 C ATOM 414 CD1 TRP A 26 -0.794 7.174 4.041 1.00 0.00 C ATOM 415 CD2 TRP A 26 -0.730 6.959 6.271 1.00 0.00 C ATOM 416 NE1 TRP A 26 -2.014 6.696 4.473 1.00 0.00 N ATOM 417 CE2 TRP A 26 -2.033 6.552 5.845 1.00 0.00 C ATOM 418 CE3 TRP A 26 -0.459 6.905 7.662 1.00 0.00 C ATOM 419 CZ2 TRP A 26 -3.021 6.120 6.751 1.00 0.00 C ATOM 420 CZ3 TRP A 26 -1.442 6.475 8.582 1.00 0.00 C ATOM 421 CH2 TRP A 26 -2.722 6.087 8.128 1.00 0.00 C ATOM 0 H TRP A 26 2.214 6.886 2.948 1.00 0.00 H new ATOM 0 HA TRP A 26 0.928 9.264 3.457 1.00 0.00 H new ATOM 0 HB2 TRP A 26 2.131 7.045 5.081 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.616 8.487 5.933 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.539 7.374 3.011 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.799 6.478 3.859 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.515 7.198 8.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -3.995 5.818 6.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.213 6.443 9.637 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.471 5.765 8.836 1.00 0.00 H new ATOM 432 N PRO A 27 4.029 9.669 4.606 1.00 0.00 N ATOM 433 CA PRO A 27 5.002 10.717 4.915 1.00 0.00 C ATOM 434 C PRO A 27 5.250 11.745 3.784 1.00 0.00 C ATOM 435 O PRO A 27 5.101 12.938 4.044 1.00 0.00 O ATOM 436 CB PRO A 27 6.273 10.017 5.421 1.00 0.00 C ATOM 437 CG PRO A 27 6.068 8.544 5.067 1.00 0.00 C ATOM 438 CD PRO A 27 4.554 8.371 4.983 1.00 0.00 C ATOM 0 HA PRO A 27 4.593 11.362 5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.165 10.420 4.941 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.400 10.153 6.495 1.00 0.00 H new ATOM 0 HG2 PRO A 27 6.548 8.294 4.121 1.00 0.00 H new ATOM 0 HG3 PRO A 27 6.499 7.891 5.826 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.287 7.612 4.247 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.144 8.046 5.939 1.00 0.00 H new ATOM 446 N PRO A 28 5.614 11.363 2.541 1.00 0.00 N ATOM 447 CA PRO A 28 5.818 12.333 1.465 1.00 0.00 C ATOM 448 C PRO A 28 4.523 13.054 1.045 1.00 0.00 C ATOM 449 O PRO A 28 4.564 14.252 0.772 1.00 0.00 O ATOM 450 CB PRO A 28 6.489 11.568 0.316 1.00 0.00 C ATOM 451 CG PRO A 28 6.037 10.128 0.546 1.00 0.00 C ATOM 452 CD PRO A 28 5.968 10.030 2.072 1.00 0.00 C ATOM 0 HA PRO A 28 6.457 13.149 1.801 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.169 11.940 -0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 28 7.575 11.660 0.351 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.070 9.930 0.084 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.743 9.411 0.127 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.225 9.296 2.383 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.924 9.711 2.487 1.00 0.00 H new ATOM 460 N LEU A 29 3.370 12.366 1.040 1.00 0.00 N ATOM 461 CA LEU A 29 2.045 12.984 0.888 1.00 0.00 C ATOM 462 C LEU A 29 1.835 14.089 1.938 1.00 0.00 C ATOM 463 O LEU A 29 1.485 15.222 1.605 1.00 0.00 O ATOM 464 CB LEU A 29 0.964 11.887 0.982 1.00 0.00 C ATOM 465 CG LEU A 29 -0.495 12.288 0.681 1.00 0.00 C ATOM 466 CD1 LEU A 29 -1.188 12.977 1.866 1.00 0.00 C ATOM 467 CD2 LEU A 29 -0.629 13.123 -0.601 1.00 0.00 C ATOM 0 H LEU A 29 3.332 11.352 1.143 1.00 0.00 H new ATOM 0 HA LEU A 29 1.971 13.461 -0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.239 11.086 0.296 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.996 11.470 1.989 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.018 11.347 0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.211 13.234 1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.202 12.302 2.722 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.644 13.885 2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.677 13.376 -0.762 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.046 14.038 -0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.260 12.548 -1.450 1.00 0.00 H new ATOM 479 N MET A 30 2.090 13.755 3.211 1.00 0.00 N ATOM 480 CA MET A 30 2.001 14.672 4.347 1.00 0.00 C ATOM 481 C MET A 30 2.927 15.888 4.168 1.00 0.00 C ATOM 482 O MET A 30 2.492 17.025 4.331 1.00 0.00 O ATOM 483 CB MET A 30 2.305 13.907 5.646 1.00 0.00 C ATOM 484 CG MET A 30 2.026 14.749 6.901 1.00 0.00 C ATOM 485 SD MET A 30 2.277 13.872 8.468 1.00 0.00 S ATOM 486 CE MET A 30 1.933 15.211 9.632 1.00 0.00 C ATOM 0 H MET A 30 2.371 12.813 3.482 1.00 0.00 H new ATOM 0 HA MET A 30 0.986 15.066 4.404 1.00 0.00 H new ATOM 0 HB2 MET A 30 1.702 12.999 5.679 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.350 13.596 5.645 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.671 15.628 6.884 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.997 15.108 6.861 1.00 0.00 H new ATOM 0 HE1 MET A 30 2.042 14.843 10.652 1.00 0.00 H new ATOM 0 HE2 MET A 30 2.634 16.028 9.464 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.915 15.570 9.483 1.00 0.00 H new ATOM 496 N ALA A 31 4.195 15.655 3.806 1.00 0.00 N ATOM 497 CA ALA A 31 5.175 16.702 3.511 1.00 0.00 C ATOM 498 C ALA A 31 4.730 17.621 2.357 1.00 0.00 C ATOM 499 O ALA A 31 4.871 18.839 2.452 1.00 0.00 O ATOM 500 CB ALA A 31 6.540 16.062 3.223 1.00 0.00 C ATOM 0 H ALA A 31 4.574 14.713 3.709 1.00 0.00 H new ATOM 0 HA ALA A 31 5.257 17.342 4.389 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.269 16.842 3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.867 15.495 4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.455 15.394 2.366 1.00 0.00 H new ATOM 506 N ALA A 32 4.181 17.042 1.280 1.00 0.00 N ATOM 507 CA ALA A 32 3.658 17.760 0.119 1.00 0.00 C ATOM 508 C ALA A 32 2.478 18.687 0.472 1.00 0.00 C ATOM 509 O ALA A 32 2.495 19.862 0.110 1.00 0.00 O ATOM 510 CB ALA A 32 3.280 16.759 -0.983 1.00 0.00 C ATOM 0 H ALA A 32 4.088 16.030 1.194 1.00 0.00 H new ATOM 0 HA ALA A 32 4.448 18.414 -0.250 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.891 17.298 -1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.163 16.192 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.518 16.076 -0.608 1.00 0.00 H new ATOM 516 N ILE A 33 1.452 18.165 1.165 1.00 0.00 N ATOM 517 CA ILE A 33 0.247 18.922 1.533 1.00 0.00 C ATOM 518 C ILE A 33 0.511 19.880 2.713 1.00 0.00 C ATOM 519 O ILE A 33 0.240 21.075 2.606 1.00 0.00 O ATOM 520 CB ILE A 33 -0.941 17.963 1.797 1.00 0.00 C ATOM 521 CG1 ILE A 33 -1.271 17.168 0.512 1.00 0.00 C ATOM 522 CG2 ILE A 33 -2.184 18.740 2.281 1.00 0.00 C ATOM 523 CD1 ILE A 33 -2.483 16.238 0.650 1.00 0.00 C ATOM 0 H ILE A 33 1.437 17.197 1.488 1.00 0.00 H new ATOM 0 HA ILE A 33 -0.029 19.554 0.689 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.653 17.267 2.584 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.455 17.871 -0.301 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.401 16.575 0.230 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.003 18.043 2.459 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.947 19.265 3.206 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.481 19.462 1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.650 15.716 -0.292 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.295 15.510 1.440 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.366 16.826 0.901 1.00 0.00 H new