USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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 1 TYR N :NH3+ 159:sc= 0.48 (180deg=0.236) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.528 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0271 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 30:sc= 0 USER MOD Single : A 24 TYR OH : rot 24:sc= -0.386 USER MOD Single : A 32 SER OG : rot -130:sc= -0.29 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 9.082 -8.003 6.936 1.00 0.00 N ATOM 2 CA TYR A 1 9.785 -6.787 6.448 1.00 0.00 C ATOM 3 C TYR A 1 11.280 -7.042 6.289 1.00 0.00 C ATOM 4 O TYR A 1 12.073 -6.713 7.171 1.00 0.00 O ATOM 5 CB TYR A 1 9.546 -5.653 7.445 1.00 0.00 C ATOM 6 CG TYR A 1 8.085 -5.420 7.761 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.128 -5.428 6.755 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.665 -5.192 9.066 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.793 -5.215 7.039 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.330 -4.979 9.358 1.00 0.00 C ATOM 11 CZ TYR A 1 5.400 -4.992 8.342 1.00 0.00 C ATOM 12 OH TYR A 1 4.070 -4.779 8.629 1.00 0.00 O ATOM 0 H1 TYR A 1 8.176 -7.730 7.368 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.906 -8.646 6.138 1.00 0.00 H new ATOM 0 H3 TYR A 1 9.672 -8.484 7.644 1.00 0.00 H new ATOM 0 HA TYR A 1 9.392 -6.515 5.468 1.00 0.00 H new ATOM 0 HB2 TYR A 1 10.078 -5.876 8.370 1.00 0.00 H new ATOM 0 HB3 TYR A 1 9.973 -4.733 7.045 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.432 -5.604 5.734 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.392 -5.181 9.864 1.00 0.00 H new ATOM 0 HE1 TYR A 1 5.061 -5.223 6.245 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.018 -4.803 10.377 1.00 0.00 H new ATOM 0 HH TYR A 1 3.962 -4.639 9.593 1.00 0.00 H new ATOM 24 N ILE A 2 11.658 -7.629 5.158 1.00 0.00 N ATOM 25 CA ILE A 2 13.058 -7.928 4.883 1.00 0.00 C ATOM 26 C ILE A 2 13.515 -7.269 3.585 1.00 0.00 C ATOM 27 O ILE A 2 14.594 -6.679 3.522 1.00 0.00 O ATOM 28 CB ILE A 2 13.302 -9.450 4.795 1.00 0.00 C ATOM 29 CG1 ILE A 2 14.795 -9.746 4.641 1.00 0.00 C ATOM 30 CG2 ILE A 2 12.513 -10.052 3.640 1.00 0.00 C ATOM 31 CD1 ILE A 2 15.549 -9.746 5.953 1.00 0.00 C ATOM 0 H ILE A 2 11.014 -7.907 4.417 1.00 0.00 H new ATOM 0 HA ILE A 2 13.638 -7.525 5.713 1.00 0.00 H new ATOM 0 HB ILE A 2 12.956 -9.908 5.721 1.00 0.00 H new ATOM 0 HG12 ILE A 2 14.917 -10.717 4.161 1.00 0.00 H new ATOM 0 HG13 ILE A 2 15.238 -9.004 3.977 1.00 0.00 H new ATOM 0 HG21 ILE A 2 12.698 -11.125 3.594 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.449 -9.873 3.794 1.00 0.00 H new ATOM 0 HG23 ILE A 2 12.827 -9.589 2.704 1.00 0.00 H new ATOM 0 HD11 ILE A 2 16.601 -9.963 5.768 1.00 0.00 H new ATOM 0 HD12 ILE A 2 15.458 -8.768 6.425 1.00 0.00 H new ATOM 0 HD13 ILE A 2 15.132 -10.507 6.612 1.00 0.00 H new ATOM 43 N THR A 3 12.689 -7.376 2.550 1.00 0.00 N ATOM 44 CA THR A 3 13.009 -6.791 1.252 1.00 0.00 C ATOM 45 C THR A 3 11.806 -6.062 0.668 1.00 0.00 C ATOM 46 O THR A 3 11.926 -4.953 0.150 1.00 0.00 O ATOM 47 CB THR A 3 13.486 -7.874 0.283 1.00 0.00 C ATOM 48 OG1 THR A 3 12.722 -9.057 0.440 1.00 0.00 O ATOM 49 CG2 THR A 3 14.942 -8.241 0.466 1.00 0.00 C ATOM 0 H THR A 3 11.793 -7.862 2.584 1.00 0.00 H new ATOM 0 HA THR A 3 13.810 -6.067 1.398 1.00 0.00 H new ATOM 0 HB THR A 3 13.358 -7.449 -0.712 1.00 0.00 H new ATOM 0 HG1 THR A 3 13.040 -9.738 -0.189 1.00 0.00 H new ATOM 0 HG21 THR A 3 15.215 -9.014 -0.252 1.00 0.00 H new ATOM 0 HG22 THR A 3 15.563 -7.360 0.304 1.00 0.00 H new ATOM 0 HG23 THR A 3 15.099 -8.614 1.478 1.00 0.00 H new ATOM 57 N CYS A 4 10.648 -6.698 0.756 1.00 0.00 N ATOM 58 CA CYS A 4 9.412 -6.122 0.238 1.00 0.00 C ATOM 59 C CYS A 4 8.416 -5.870 1.366 1.00 0.00 C ATOM 60 O CYS A 4 8.625 -6.299 2.499 1.00 0.00 O ATOM 61 CB CYS A 4 8.792 -7.049 -0.807 1.00 0.00 C ATOM 62 SG CYS A 4 8.430 -8.726 -0.194 1.00 0.00 S ATOM 0 H CYS A 4 10.536 -7.618 1.183 1.00 0.00 H new ATOM 0 HA CYS A 4 9.653 -5.168 -0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.868 -6.600 -1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.469 -7.123 -1.658 1.00 0.00 H new ATOM 67 N LEU A 5 7.333 -5.169 1.045 1.00 0.00 N ATOM 68 CA LEU A 5 6.305 -4.859 2.031 1.00 0.00 C ATOM 69 C LEU A 5 5.190 -5.898 2.000 1.00 0.00 C ATOM 70 O LEU A 5 4.675 -6.240 0.934 1.00 0.00 O ATOM 71 CB LEU A 5 5.726 -3.466 1.775 1.00 0.00 C ATOM 72 CG LEU A 5 6.644 -2.303 2.152 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.266 -1.050 1.377 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.586 -2.043 3.650 1.00 0.00 C ATOM 0 H LEU A 5 7.145 -4.805 0.111 1.00 0.00 H new ATOM 0 HA LEU A 5 6.767 -4.877 3.018 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.475 -3.382 0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.794 -3.369 2.332 1.00 0.00 H new ATOM 0 HG LEU A 5 7.667 -2.573 1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.931 -0.233 1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.360 -1.241 0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.237 -0.776 1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.245 -1.212 3.901 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.564 -1.795 3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.907 -2.936 4.187 1.00 0.00 H new ATOM 86 N PHE A 6 4.821 -6.399 3.174 1.00 0.00 N ATOM 87 CA PHE A 6 3.767 -7.401 3.282 1.00 0.00 C ATOM 88 C PHE A 6 2.439 -6.752 3.662 1.00 0.00 C ATOM 89 O PHE A 6 2.397 -5.587 4.058 1.00 0.00 O ATOM 90 CB PHE A 6 4.145 -8.459 4.318 1.00 0.00 C ATOM 91 CG PHE A 6 3.527 -9.803 4.056 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.631 -10.396 2.808 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.843 -10.473 5.058 1.00 0.00 C ATOM 94 CE1 PHE A 6 3.063 -11.632 2.563 1.00 0.00 C ATOM 95 CE2 PHE A 6 2.273 -11.709 4.820 1.00 0.00 C ATOM 96 CZ PHE A 6 2.382 -12.289 3.570 1.00 0.00 C ATOM 0 H PHE A 6 5.237 -6.127 4.065 1.00 0.00 H new ATOM 0 HA PHE A 6 3.653 -7.880 2.310 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.230 -8.565 4.338 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.840 -8.114 5.306 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.162 -9.887 2.018 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.754 -10.024 6.036 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.151 -12.084 1.586 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.743 -12.221 5.609 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.936 -13.254 3.381 1.00 0.00 H new ATOM 106 N ARG A 7 1.355 -7.514 3.540 1.00 0.00 N ATOM 107 CA ARG A 7 0.026 -7.010 3.871 1.00 0.00 C ATOM 108 C ARG A 7 -0.023 -6.511 5.311 1.00 0.00 C ATOM 109 O ARG A 7 0.578 -7.104 6.207 1.00 0.00 O ATOM 110 CB ARG A 7 -1.029 -8.099 3.661 1.00 0.00 C ATOM 111 CG ARG A 7 -0.591 -9.479 4.128 1.00 0.00 C ATOM 112 CD ARG A 7 -1.654 -10.141 4.992 1.00 0.00 C ATOM 113 NE ARG A 7 -2.749 -10.683 4.191 1.00 0.00 N ATOM 114 CZ ARG A 7 -3.949 -10.983 4.683 1.00 0.00 C ATOM 115 NH1 ARG A 7 -4.213 -10.792 5.970 1.00 0.00 N ATOM 116 NH2 ARG A 7 -4.890 -11.472 3.887 1.00 0.00 N ATOM 0 H ARG A 7 1.371 -8.481 3.215 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.191 -6.174 3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.938 -7.818 4.192 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.281 -8.148 2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.382 -10.107 3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.337 -9.395 4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.200 -10.942 5.575 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.049 -9.414 5.702 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.584 -10.841 3.197 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.495 -10.414 6.587 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.134 -11.024 6.341 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.695 -11.619 2.897 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.809 -11.702 4.265 1.00 0.00 H new ATOM 130 N GLY A 8 -0.742 -5.413 5.525 1.00 0.00 N ATOM 131 CA GLY A 8 -0.854 -4.850 6.858 1.00 0.00 C ATOM 132 C GLY A 8 0.355 -4.015 7.237 1.00 0.00 C ATOM 133 O GLY A 8 0.636 -3.819 8.420 1.00 0.00 O ATOM 0 H GLY A 8 -1.248 -4.904 4.800 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.751 -4.233 6.915 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.976 -5.657 7.581 1.00 0.00 H new ATOM 137 N ALA A 9 1.071 -3.521 6.232 1.00 0.00 N ATOM 138 CA ALA A 9 2.255 -2.705 6.466 1.00 0.00 C ATOM 139 C ALA A 9 1.996 -1.247 6.099 1.00 0.00 C ATOM 140 O ALA A 9 0.990 -0.925 5.468 1.00 0.00 O ATOM 141 CB ALA A 9 3.436 -3.249 5.675 1.00 0.00 C ATOM 0 H ALA A 9 0.851 -3.672 5.248 1.00 0.00 H new ATOM 0 HA ALA A 9 2.493 -2.749 7.529 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.314 -2.630 5.859 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.642 -4.273 5.987 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.199 -3.235 4.611 1.00 0.00 H new ATOM 147 N ARG A 10 2.911 -0.370 6.499 1.00 0.00 N ATOM 148 CA ARG A 10 2.781 1.053 6.214 1.00 0.00 C ATOM 149 C ARG A 10 3.655 1.456 5.029 1.00 0.00 C ATOM 150 O ARG A 10 4.870 1.261 5.047 1.00 0.00 O ATOM 151 CB ARG A 10 3.157 1.878 7.446 1.00 0.00 C ATOM 152 CG ARG A 10 2.171 2.990 7.759 1.00 0.00 C ATOM 153 CD ARG A 10 2.833 4.123 8.526 1.00 0.00 C ATOM 154 NE ARG A 10 1.925 5.248 8.734 1.00 0.00 N ATOM 155 CZ ARG A 10 0.916 5.236 9.601 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.684 4.161 10.344 1.00 0.00 N ATOM 157 NH2 ARG A 10 0.137 6.303 9.727 1.00 0.00 N ATOM 0 H ARG A 10 3.750 -0.621 7.022 1.00 0.00 H new ATOM 0 HA ARG A 10 1.741 1.252 5.956 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.229 1.215 8.308 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.145 2.312 7.294 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.749 3.376 6.831 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.343 2.589 8.343 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.179 3.753 9.491 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.713 4.464 7.981 1.00 0.00 H new ATOM 0 HE ARG A 10 2.073 6.093 8.182 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.281 3.339 10.252 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.091 4.157 11.007 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.312 7.132 9.159 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.637 6.294 10.392 1.00 0.00 H new ATOM 171 N CYS A 11 3.027 2.020 4.003 1.00 0.00 N ATOM 172 CA CYS A 11 3.744 2.454 2.811 1.00 0.00 C ATOM 173 C CYS A 11 3.268 3.834 2.366 1.00 0.00 C ATOM 174 O CYS A 11 2.083 4.153 2.466 1.00 0.00 O ATOM 175 CB CYS A 11 3.552 1.445 1.676 1.00 0.00 C ATOM 176 SG CYS A 11 1.808 1.124 1.252 1.00 0.00 S ATOM 0 H CYS A 11 2.021 2.187 3.974 1.00 0.00 H new ATOM 0 HA CYS A 11 4.804 2.514 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.069 1.810 0.789 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.026 0.504 1.957 1.00 0.00 H new ATOM 181 N ARG A 12 4.198 4.648 1.877 1.00 0.00 N ATOM 182 CA ARG A 12 3.867 5.994 1.421 1.00 0.00 C ATOM 183 C ARG A 12 3.945 6.090 -0.099 1.00 0.00 C ATOM 184 O ARG A 12 4.392 5.160 -0.770 1.00 0.00 O ATOM 185 CB ARG A 12 4.801 7.022 2.065 1.00 0.00 C ATOM 186 CG ARG A 12 6.273 6.650 1.980 1.00 0.00 C ATOM 187 CD ARG A 12 6.692 5.748 3.132 1.00 0.00 C ATOM 188 NE ARG A 12 7.860 6.272 3.839 1.00 0.00 N ATOM 189 CZ ARG A 12 9.119 6.046 3.466 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.381 5.311 2.393 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.119 6.557 4.169 1.00 0.00 N ATOM 0 H ARG A 12 5.183 4.401 1.786 1.00 0.00 H new ATOM 0 HA ARG A 12 2.843 6.211 1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.651 7.988 1.583 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.526 7.143 3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.467 6.146 1.033 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.879 7.556 1.988 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.862 5.643 3.831 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.916 4.752 2.750 1.00 0.00 H new ATOM 0 HE ARG A 12 7.701 6.845 4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.616 4.914 1.847 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.347 5.142 2.114 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.925 7.123 4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.083 6.384 3.884 1.00 0.00 H new ATOM 205 N VAL A 13 3.499 7.221 -0.636 1.00 0.00 N ATOM 206 CA VAL A 13 3.511 7.443 -2.078 1.00 0.00 C ATOM 207 C VAL A 13 4.934 7.585 -2.609 1.00 0.00 C ATOM 208 O VAL A 13 5.271 7.051 -3.667 1.00 0.00 O ATOM 209 CB VAL A 13 2.711 8.708 -2.456 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.283 8.616 -1.950 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.387 9.955 -1.910 1.00 0.00 C ATOM 0 H VAL A 13 3.124 7.999 -0.094 1.00 0.00 H new ATOM 0 HA VAL A 13 3.044 6.569 -2.532 1.00 0.00 H new ATOM 0 HB VAL A 13 2.685 8.777 -3.544 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.739 9.519 -2.229 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.795 7.748 -2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.287 8.515 -0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.807 10.835 -2.188 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.449 9.889 -0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.391 10.036 -2.326 1.00 0.00 H new ATOM 221 N TYR A 14 5.760 8.322 -1.875 1.00 0.00 N ATOM 222 CA TYR A 14 7.145 8.558 -2.274 1.00 0.00 C ATOM 223 C TYR A 14 8.084 7.492 -1.710 1.00 0.00 C ATOM 224 O TYR A 14 9.295 7.702 -1.637 1.00 0.00 O ATOM 225 CB TYR A 14 7.585 9.947 -1.811 1.00 0.00 C ATOM 226 CG TYR A 14 6.505 10.996 -1.972 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.180 11.500 -3.225 1.00 0.00 C ATOM 228 CD2 TYR A 14 5.800 11.466 -0.872 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.183 12.445 -3.376 1.00 0.00 C ATOM 230 CE2 TYR A 14 4.801 12.410 -1.014 1.00 0.00 C ATOM 231 CZ TYR A 14 4.497 12.896 -2.269 1.00 0.00 C ATOM 232 OH TYR A 14 3.502 13.835 -2.415 1.00 0.00 O ATOM 0 H TYR A 14 5.494 8.768 -0.997 1.00 0.00 H new ATOM 0 HA TYR A 14 7.198 8.501 -3.361 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.882 9.897 -0.763 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.465 10.250 -2.378 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.715 11.148 -4.095 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.036 11.087 0.111 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.943 12.828 -4.357 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.262 12.765 -0.148 1.00 0.00 H new ATOM 0 HH TYR A 14 3.118 14.044 -1.538 1.00 0.00 H new ATOM 242 N SER A 15 7.526 6.352 -1.313 1.00 0.00 N ATOM 243 CA SER A 15 8.327 5.265 -0.760 1.00 0.00 C ATOM 244 C SER A 15 9.276 4.702 -1.815 1.00 0.00 C ATOM 245 O SER A 15 9.323 5.186 -2.944 1.00 0.00 O ATOM 246 CB SER A 15 7.422 4.154 -0.225 1.00 0.00 C ATOM 247 OG SER A 15 7.886 3.675 1.026 1.00 0.00 O ATOM 0 H SER A 15 6.526 6.157 -1.364 1.00 0.00 H new ATOM 0 HA SER A 15 8.920 5.665 0.063 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.404 4.529 -0.119 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.386 3.333 -0.941 1.00 0.00 H new ATOM 0 HG SER A 15 7.289 2.967 1.347 1.00 0.00 H new ATOM 253 N GLY A 16 10.029 3.675 -1.435 1.00 0.00 N ATOM 254 CA GLY A 16 10.965 3.061 -2.359 1.00 0.00 C ATOM 255 C GLY A 16 10.298 2.054 -3.275 1.00 0.00 C ATOM 256 O GLY A 16 9.330 2.377 -3.964 1.00 0.00 O ATOM 0 H GLY A 16 10.008 3.257 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.439 3.837 -2.960 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.756 2.567 -1.795 1.00 0.00 H new ATOM 260 N ARG A 17 10.816 0.832 -3.282 1.00 0.00 N ATOM 261 CA ARG A 17 10.265 -0.228 -4.119 1.00 0.00 C ATOM 262 C ARG A 17 8.811 -0.509 -3.753 1.00 0.00 C ATOM 263 O ARG A 17 8.324 -0.057 -2.716 1.00 0.00 O ATOM 264 CB ARG A 17 11.098 -1.503 -3.976 1.00 0.00 C ATOM 265 CG ARG A 17 11.325 -2.233 -5.291 1.00 0.00 C ATOM 266 CD ARG A 17 12.259 -1.456 -6.207 1.00 0.00 C ATOM 267 NE ARG A 17 11.559 -0.913 -7.370 1.00 0.00 N ATOM 268 CZ ARG A 17 12.172 -0.495 -8.476 1.00 0.00 C ATOM 269 NH1 ARG A 17 13.494 -0.556 -8.573 1.00 0.00 N ATOM 270 NH2 ARG A 17 11.460 -0.016 -9.487 1.00 0.00 N ATOM 0 H ARG A 17 11.617 0.550 -2.717 1.00 0.00 H new ATOM 0 HA ARG A 17 10.300 0.105 -5.156 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.064 -1.249 -3.540 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.600 -2.176 -3.278 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.745 -3.219 -5.093 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.369 -2.389 -5.792 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.720 -0.641 -5.648 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.065 -2.109 -6.541 1.00 0.00 H new ATOM 0 HE ARG A 17 10.542 -0.851 -7.332 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.046 -0.924 -7.798 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.958 -0.235 -9.422 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.444 0.032 -9.417 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.929 0.304 -10.334 1.00 0.00 H new ATOM 284 N SER A 18 8.125 -1.257 -4.609 1.00 0.00 N ATOM 285 CA SER A 18 6.727 -1.599 -4.374 1.00 0.00 C ATOM 286 C SER A 18 6.602 -2.707 -3.333 1.00 0.00 C ATOM 287 O SER A 18 7.602 -3.172 -2.785 1.00 0.00 O ATOM 288 CB SER A 18 6.060 -2.035 -5.680 1.00 0.00 C ATOM 289 OG SER A 18 6.318 -1.107 -6.719 1.00 0.00 O ATOM 0 H SER A 18 8.514 -1.638 -5.472 1.00 0.00 H new ATOM 0 HA SER A 18 6.223 -0.710 -3.994 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.427 -3.020 -5.968 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.984 -2.127 -5.529 1.00 0.00 H new ATOM 0 HG SER A 18 5.882 -1.409 -7.543 1.00 0.00 H new ATOM 295 N CYS A 19 5.370 -3.123 -3.063 1.00 0.00 N ATOM 296 CA CYS A 19 5.115 -4.177 -2.087 1.00 0.00 C ATOM 297 C CYS A 19 5.599 -5.527 -2.606 1.00 0.00 C ATOM 298 O CYS A 19 6.144 -5.621 -3.706 1.00 0.00 O ATOM 299 CB CYS A 19 3.623 -4.249 -1.762 1.00 0.00 C ATOM 300 SG CYS A 19 3.092 -3.115 -0.437 1.00 0.00 S ATOM 0 H CYS A 19 4.532 -2.747 -3.506 1.00 0.00 H new ATOM 0 HA CYS A 19 5.667 -3.938 -1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.055 -4.026 -2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.374 -5.270 -1.473 1.00 0.00 H new ATOM 305 N CYS A 20 5.395 -6.570 -1.808 1.00 0.00 N ATOM 306 CA CYS A 20 5.810 -7.914 -2.189 1.00 0.00 C ATOM 307 C CYS A 20 5.093 -8.363 -3.458 1.00 0.00 C ATOM 308 O CYS A 20 4.135 -7.727 -3.898 1.00 0.00 O ATOM 309 CB CYS A 20 5.525 -8.899 -1.053 1.00 0.00 C ATOM 310 SG CYS A 20 6.510 -8.602 0.452 1.00 0.00 S ATOM 0 H CYS A 20 4.945 -6.510 -0.894 1.00 0.00 H new ATOM 0 HA CYS A 20 6.882 -7.896 -2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.467 -8.847 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.718 -9.912 -1.407 1.00 0.00 H new ATOM 315 N PHE A 21 5.561 -9.461 -4.042 1.00 0.00 N ATOM 316 CA PHE A 21 4.962 -9.991 -5.262 1.00 0.00 C ATOM 317 C PHE A 21 3.488 -10.321 -5.045 1.00 0.00 C ATOM 318 O PHE A 21 3.143 -11.119 -4.173 1.00 0.00 O ATOM 319 CB PHE A 21 5.713 -11.236 -5.729 1.00 0.00 C ATOM 320 CG PHE A 21 5.924 -12.249 -4.644 1.00 0.00 C ATOM 321 CD1 PHE A 21 4.943 -13.178 -4.349 1.00 0.00 C ATOM 322 CD2 PHE A 21 7.104 -12.268 -3.919 1.00 0.00 C ATOM 323 CE1 PHE A 21 5.133 -14.114 -3.350 1.00 0.00 C ATOM 324 CE2 PHE A 21 7.302 -13.201 -2.918 1.00 0.00 C ATOM 325 CZ PHE A 21 6.315 -14.126 -2.634 1.00 0.00 C ATOM 0 H PHE A 21 6.352 -10.001 -3.691 1.00 0.00 H new ATOM 0 HA PHE A 21 5.035 -9.225 -6.034 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.159 -11.700 -6.545 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.682 -10.937 -6.130 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.018 -13.172 -4.906 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.877 -11.547 -4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.359 -14.835 -3.129 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.226 -13.207 -2.359 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.467 -14.857 -1.854 1.00 0.00 H new ATOM 335 N GLY A 22 2.624 -9.702 -5.843 1.00 0.00 N ATOM 336 CA GLY A 22 1.199 -9.943 -5.719 1.00 0.00 C ATOM 337 C GLY A 22 0.494 -8.873 -4.907 1.00 0.00 C ATOM 338 O GLY A 22 -0.727 -8.735 -4.980 1.00 0.00 O ATOM 0 H GLY A 22 2.885 -9.039 -6.572 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.755 -9.991 -6.713 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.038 -10.914 -5.251 1.00 0.00 H new ATOM 342 N TYR A 23 1.261 -8.115 -4.128 1.00 0.00 N ATOM 343 CA TYR A 23 0.698 -7.056 -3.298 1.00 0.00 C ATOM 344 C TYR A 23 1.188 -5.686 -3.755 1.00 0.00 C ATOM 345 O TYR A 23 2.261 -5.564 -4.346 1.00 0.00 O ATOM 346 CB TYR A 23 1.068 -7.277 -1.831 1.00 0.00 C ATOM 347 CG TYR A 23 0.281 -8.383 -1.167 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.561 -9.718 -1.431 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.743 -8.091 -0.275 1.00 0.00 C ATOM 350 CE1 TYR A 23 -0.157 -10.731 -0.826 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.466 -9.100 0.335 1.00 0.00 C ATOM 352 CZ TYR A 23 -1.169 -10.417 0.057 1.00 0.00 C ATOM 353 OH TYR A 23 -1.886 -11.423 0.661 1.00 0.00 O ATOM 0 H TYR A 23 2.273 -8.215 -4.055 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.387 -7.088 -3.402 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.131 -7.509 -1.764 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.909 -6.349 -1.281 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.353 -9.968 -2.121 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.978 -7.060 -0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.073 -11.764 -1.043 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.260 -8.857 1.026 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.317 -12.214 0.764 1.00 0.00 H new ATOM 363 N TYR A 24 0.395 -4.656 -3.476 1.00 0.00 N ATOM 364 CA TYR A 24 0.748 -3.293 -3.855 1.00 0.00 C ATOM 365 C TYR A 24 0.381 -2.310 -2.749 1.00 0.00 C ATOM 366 O TYR A 24 -0.273 -2.675 -1.773 1.00 0.00 O ATOM 367 CB TYR A 24 0.046 -2.904 -5.160 1.00 0.00 C ATOM 368 CG TYR A 24 -1.453 -2.748 -5.024 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.254 -3.822 -4.662 1.00 0.00 C ATOM 370 CD2 TYR A 24 -2.066 -1.522 -5.259 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.623 -3.683 -4.538 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.434 -1.375 -5.136 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.208 -2.457 -4.776 1.00 0.00 C ATOM 374 OH TYR A 24 -5.571 -2.313 -4.654 1.00 0.00 O ATOM 0 H TYR A 24 -0.497 -4.740 -2.988 1.00 0.00 H new ATOM 0 HA TYR A 24 1.826 -3.252 -4.008 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.468 -1.967 -5.523 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.256 -3.662 -5.915 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.799 -4.783 -4.474 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.463 -0.672 -5.542 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.232 -4.530 -4.256 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.895 -0.416 -5.321 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.920 -3.003 -4.053 1.00 0.00 H new ATOM 384 N CYS A 25 0.807 -1.061 -2.907 1.00 0.00 N ATOM 385 CA CYS A 25 0.523 -0.026 -1.919 1.00 0.00 C ATOM 386 C CYS A 25 -0.719 0.770 -2.307 1.00 0.00 C ATOM 387 O CYS A 25 -0.947 1.048 -3.484 1.00 0.00 O ATOM 388 CB CYS A 25 1.721 0.914 -1.773 1.00 0.00 C ATOM 389 SG CYS A 25 1.528 2.168 -0.465 1.00 0.00 S ATOM 0 H CYS A 25 1.350 -0.741 -3.709 1.00 0.00 H new ATOM 0 HA CYS A 25 0.336 -0.514 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.611 0.321 -1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.891 1.419 -2.724 1.00 0.00 H new ATOM 394 N ARG A 26 -1.519 1.133 -1.311 1.00 0.00 N ATOM 395 CA ARG A 26 -2.739 1.896 -1.548 1.00 0.00 C ATOM 396 C ARG A 26 -2.809 3.111 -0.629 1.00 0.00 C ATOM 397 O ARG A 26 -2.713 2.985 0.592 1.00 0.00 O ATOM 398 CB ARG A 26 -3.969 1.011 -1.336 1.00 0.00 C ATOM 399 CG ARG A 26 -4.071 -0.137 -2.326 1.00 0.00 C ATOM 400 CD ARG A 26 -5.184 -1.102 -1.949 1.00 0.00 C ATOM 401 NE ARG A 26 -6.500 -0.601 -2.340 1.00 0.00 N ATOM 402 CZ ARG A 26 -7.256 0.186 -1.574 1.00 0.00 C ATOM 403 NH1 ARG A 26 -6.834 0.565 -0.374 1.00 0.00 N ATOM 404 NH2 ARG A 26 -8.440 0.593 -2.011 1.00 0.00 N ATOM 0 H ARG A 26 -1.345 0.911 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.724 2.244 -2.581 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.945 0.606 -0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.866 1.626 -1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.254 0.258 -3.325 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.122 -0.672 -2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.006 -2.065 -2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.166 -1.273 -0.873 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.862 -0.870 -3.255 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.925 0.254 -0.031 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.419 1.167 0.206 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.771 0.304 -2.932 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.020 1.195 -1.427 1.00 0.00 H new ATOM 418 N ARG A 27 -2.978 4.287 -1.225 1.00 0.00 N ATOM 419 CA ARG A 27 -3.062 5.526 -0.459 1.00 0.00 C ATOM 420 C ARG A 27 -4.436 5.677 0.182 1.00 0.00 C ATOM 421 O ARG A 27 -5.429 5.149 -0.319 1.00 0.00 O ATOM 422 CB ARG A 27 -2.772 6.727 -1.361 1.00 0.00 C ATOM 423 CG ARG A 27 -3.696 6.824 -2.564 1.00 0.00 C ATOM 424 CD ARG A 27 -3.467 8.109 -3.341 1.00 0.00 C ATOM 425 NE ARG A 27 -2.149 8.143 -3.969 1.00 0.00 N ATOM 426 CZ ARG A 27 -1.825 8.961 -4.968 1.00 0.00 C ATOM 427 NH1 ARG A 27 -2.719 9.812 -5.456 1.00 0.00 N ATOM 428 NH2 ARG A 27 -0.602 8.928 -5.481 1.00 0.00 N ATOM 0 H ARG A 27 -3.059 4.408 -2.234 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.315 5.486 0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.858 7.641 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.741 6.668 -1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.533 5.968 -3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.733 6.779 -2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.236 8.211 -4.107 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.571 8.962 -2.670 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.435 7.503 -3.622 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.661 9.842 -5.065 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.464 10.436 -6.222 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.089 8.276 -5.110 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.353 9.554 -6.246 1.00 0.00 H new ATOM 442 N ASP A 28 -4.488 6.402 1.295 1.00 0.00 N ATOM 443 CA ASP A 28 -5.741 6.623 2.006 1.00 0.00 C ATOM 444 C ASP A 28 -6.753 7.336 1.117 1.00 0.00 C ATOM 445 O ASP A 28 -7.758 6.753 0.712 1.00 0.00 O ATOM 446 CB ASP A 28 -5.494 7.443 3.274 1.00 0.00 C ATOM 447 CG ASP A 28 -4.922 6.607 4.402 1.00 0.00 C ATOM 448 OD1 ASP A 28 -4.252 5.593 4.108 1.00 0.00 O ATOM 449 OD2 ASP A 28 -5.143 6.964 5.578 1.00 0.00 O ATOM 0 H ASP A 28 -3.676 6.846 1.724 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.149 5.651 2.283 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.809 8.260 3.047 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.431 7.895 3.599 1.00 0.00 H new ATOM 454 N PHE A 29 -6.481 8.602 0.817 1.00 0.00 N ATOM 455 CA PHE A 29 -7.368 9.396 -0.024 1.00 0.00 C ATOM 456 C PHE A 29 -6.573 10.399 -0.858 1.00 0.00 C ATOM 457 O PHE A 29 -5.417 10.691 -0.555 1.00 0.00 O ATOM 458 CB PHE A 29 -8.398 10.133 0.837 1.00 0.00 C ATOM 459 CG PHE A 29 -7.818 10.735 2.085 1.00 0.00 C ATOM 460 CD1 PHE A 29 -7.312 12.026 2.077 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.779 10.013 3.266 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.779 12.583 3.224 1.00 0.00 C ATOM 463 CE2 PHE A 29 -7.247 10.564 4.416 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.747 11.851 4.395 1.00 0.00 C ATOM 0 H PHE A 29 -5.653 9.100 1.144 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.889 8.719 -0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.858 10.923 0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.192 9.439 1.113 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.335 12.603 1.164 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.169 9.006 3.288 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.388 13.590 3.205 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.222 9.989 5.330 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.332 12.285 5.293 1.00 0.00 H new ATOM 474 N PRO A 30 -7.187 10.942 -1.925 1.00 0.00 N ATOM 475 CA PRO A 30 -6.529 11.915 -2.801 1.00 0.00 C ATOM 476 C PRO A 30 -5.887 13.058 -2.020 1.00 0.00 C ATOM 477 O PRO A 30 -6.573 13.969 -1.558 1.00 0.00 O ATOM 478 CB PRO A 30 -7.673 12.438 -3.671 1.00 0.00 C ATOM 479 CG PRO A 30 -8.662 11.325 -3.700 1.00 0.00 C ATOM 480 CD PRO A 30 -8.566 10.650 -2.358 1.00 0.00 C ATOM 0 HA PRO A 30 -5.714 11.467 -3.369 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.108 13.344 -3.250 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.326 12.687 -4.674 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.669 11.703 -3.876 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.439 10.625 -4.506 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.300 11.046 -1.656 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.744 9.577 -2.434 1.00 0.00 H new ATOM 488 N GLY A 31 -4.568 13.001 -1.876 1.00 0.00 N ATOM 489 CA GLY A 31 -3.854 14.033 -1.148 1.00 0.00 C ATOM 490 C GLY A 31 -3.251 13.519 0.144 1.00 0.00 C ATOM 491 O GLY A 31 -3.080 14.273 1.101 1.00 0.00 O ATOM 0 H GLY A 31 -3.979 12.257 -2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.063 14.437 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.535 14.854 -0.926 1.00 0.00 H new ATOM 495 N SER A 32 -2.928 12.230 0.171 1.00 0.00 N ATOM 496 CA SER A 32 -2.339 11.614 1.354 1.00 0.00 C ATOM 497 C SER A 32 -0.831 11.455 1.194 1.00 0.00 C ATOM 498 O SER A 32 -0.298 11.571 0.090 1.00 0.00 O ATOM 499 CB SER A 32 -2.984 10.251 1.618 1.00 0.00 C ATOM 500 OG SER A 32 -3.242 10.067 2.999 1.00 0.00 O ATOM 0 H SER A 32 -3.064 11.592 -0.613 1.00 0.00 H new ATOM 0 HA SER A 32 -2.526 12.269 2.205 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.915 10.171 1.057 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.327 9.459 1.259 1.00 0.00 H new ATOM 0 HG SER A 32 -2.888 9.199 3.285 1.00 0.00 H new ATOM 506 N ILE A 33 -0.148 11.190 2.303 1.00 0.00 N ATOM 507 CA ILE A 33 1.298 11.016 2.287 1.00 0.00 C ATOM 508 C ILE A 33 1.681 9.571 2.603 1.00 0.00 C ATOM 509 O ILE A 33 2.674 9.056 2.087 1.00 0.00 O ATOM 510 CB ILE A 33 1.985 11.971 3.292 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.501 11.740 3.322 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.392 11.796 4.683 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.305 12.903 2.787 1.00 0.00 C ATOM 0 H ILE A 33 -0.574 11.091 3.224 1.00 0.00 H new ATOM 0 HA ILE A 33 1.643 11.258 1.282 1.00 0.00 H new ATOM 0 HB ILE A 33 1.805 12.995 2.963 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.808 11.539 4.348 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.735 10.849 2.739 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.887 12.475 5.377 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.325 12.019 4.655 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.539 10.768 5.014 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.368 12.666 2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.027 13.091 1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.101 13.792 3.384 1.00 0.00 H new ATOM 525 N PHE A 34 0.888 8.919 3.448 1.00 0.00 N ATOM 526 CA PHE A 34 1.149 7.534 3.824 1.00 0.00 C ATOM 527 C PHE A 34 -0.126 6.700 3.755 1.00 0.00 C ATOM 528 O PHE A 34 -1.224 7.205 3.988 1.00 0.00 O ATOM 529 CB PHE A 34 1.742 7.465 5.233 1.00 0.00 C ATOM 530 CG PHE A 34 3.196 7.841 5.293 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.600 9.136 5.019 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.156 6.901 5.626 1.00 0.00 C ATOM 533 CE1 PHE A 34 4.935 9.489 5.075 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.492 7.248 5.683 1.00 0.00 C ATOM 535 CZ PHE A 34 5.882 8.544 5.408 1.00 0.00 C ATOM 0 H PHE A 34 0.061 9.327 3.884 1.00 0.00 H new ATOM 0 HA PHE A 34 1.869 7.124 3.115 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.177 8.127 5.889 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.621 6.453 5.620 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.862 9.880 4.758 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.858 5.886 5.843 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.236 10.503 4.858 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.232 6.505 5.943 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.926 8.816 5.454 1.00 0.00 H new ATOM 545 N GLY A 35 0.028 5.419 3.434 1.00 0.00 N ATOM 546 CA GLY A 35 -1.119 4.535 3.339 1.00 0.00 C ATOM 547 C GLY A 35 -0.821 3.141 3.855 1.00 0.00 C ATOM 548 O GLY A 35 0.016 2.964 4.741 1.00 0.00 O ATOM 0 H GLY A 35 0.927 4.978 3.238 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.948 4.959 3.905 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.441 4.473 2.300 1.00 0.00 H new ATOM 552 N THR A 36 -1.509 2.148 3.301 1.00 0.00 N ATOM 553 CA THR A 36 -1.316 0.763 3.710 1.00 0.00 C ATOM 554 C THR A 36 -1.186 -0.150 2.494 1.00 0.00 C ATOM 555 O THR A 36 -1.649 0.183 1.404 1.00 0.00 O ATOM 556 CB THR A 36 -2.481 0.301 4.587 1.00 0.00 C ATOM 557 OG1 THR A 36 -3.067 1.400 5.261 1.00 0.00 O ATOM 558 CG2 THR A 36 -2.077 -0.717 5.632 1.00 0.00 C ATOM 0 H THR A 36 -2.205 2.278 2.567 1.00 0.00 H new ATOM 0 HA THR A 36 -0.392 0.706 4.286 1.00 0.00 H new ATOM 0 HB THR A 36 -3.190 -0.167 3.903 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.811 1.085 5.815 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.950 -1.002 6.219 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.666 -1.599 5.141 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.323 -0.284 6.290 1.00 0.00 H new ATOM 566 N CYS A 37 -0.553 -1.302 2.690 1.00 0.00 N ATOM 567 CA CYS A 37 -0.361 -2.263 1.610 1.00 0.00 C ATOM 568 C CYS A 37 -1.477 -3.303 1.601 1.00 0.00 C ATOM 569 O CYS A 37 -1.822 -3.867 2.640 1.00 0.00 O ATOM 570 CB CYS A 37 0.996 -2.954 1.750 1.00 0.00 C ATOM 571 SG CYS A 37 1.443 -4.011 0.335 1.00 0.00 S ATOM 0 H CYS A 37 -0.164 -1.593 3.587 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.389 -1.720 0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.767 -2.194 1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.991 -3.561 2.655 1.00 0.00 H new ATOM 576 N SER A 38 -2.038 -3.554 0.422 1.00 0.00 N ATOM 577 CA SER A 38 -3.115 -4.528 0.279 1.00 0.00 C ATOM 578 C SER A 38 -2.819 -5.503 -0.857 1.00 0.00 C ATOM 579 O SER A 38 -1.868 -5.318 -1.616 1.00 0.00 O ATOM 580 CB SER A 38 -4.444 -3.816 0.023 1.00 0.00 C ATOM 581 OG SER A 38 -4.778 -2.956 1.099 1.00 0.00 O ATOM 0 H SER A 38 -1.765 -3.097 -0.448 1.00 0.00 H new ATOM 0 HA SER A 38 -3.187 -5.093 1.209 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.380 -3.240 -0.900 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.234 -4.554 -0.116 1.00 0.00 H new ATOM 0 HG SER A 38 -5.631 -2.512 0.910 1.00 0.00 H new ATOM 587 N ARG A 39 -3.641 -6.543 -0.966 1.00 0.00 N ATOM 588 CA ARG A 39 -3.466 -7.548 -2.009 1.00 0.00 C ATOM 589 C ARG A 39 -3.996 -7.044 -3.348 1.00 0.00 C ATOM 590 O ARG A 39 -5.051 -6.414 -3.412 1.00 0.00 O ATOM 591 CB ARG A 39 -4.178 -8.847 -1.624 1.00 0.00 C ATOM 592 CG ARG A 39 -5.610 -8.641 -1.154 1.00 0.00 C ATOM 593 CD ARG A 39 -5.705 -8.631 0.365 1.00 0.00 C ATOM 594 NE ARG A 39 -6.775 -9.498 0.851 1.00 0.00 N ATOM 595 CZ ARG A 39 -6.684 -10.825 0.913 1.00 0.00 C ATOM 596 NH1 ARG A 39 -5.576 -11.440 0.518 1.00 0.00 N ATOM 597 NH2 ARG A 39 -7.703 -11.539 1.371 1.00 0.00 N ATOM 0 H ARG A 39 -4.433 -6.711 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.398 -7.743 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.179 -9.519 -2.482 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.613 -9.341 -0.834 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.991 -7.699 -1.549 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.242 -9.434 -1.554 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.755 -8.954 0.790 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.878 -7.612 0.711 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.643 -9.061 1.161 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.789 -10.896 0.165 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.512 -12.457 0.568 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.557 -11.072 1.676 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.633 -12.555 1.418 1.00 0.00 H new ATOM 611 N ARG A 40 -3.256 -7.327 -4.415 1.00 0.00 N ATOM 612 CA ARG A 40 -3.650 -6.904 -5.755 1.00 0.00 C ATOM 613 C ARG A 40 -4.869 -7.682 -6.237 1.00 0.00 C ATOM 614 O ARG A 40 -4.740 -8.745 -6.844 1.00 0.00 O ATOM 615 CB ARG A 40 -2.489 -7.096 -6.733 1.00 0.00 C ATOM 616 CG ARG A 40 -2.437 -6.046 -7.830 1.00 0.00 C ATOM 617 CD ARG A 40 -1.034 -5.909 -8.402 1.00 0.00 C ATOM 618 NE ARG A 40 -0.992 -4.983 -9.531 1.00 0.00 N ATOM 619 CZ ARG A 40 0.131 -4.452 -10.012 1.00 0.00 C ATOM 620 NH1 ARG A 40 1.303 -4.753 -9.467 1.00 0.00 N ATOM 621 NH2 ARG A 40 0.080 -3.618 -11.042 1.00 0.00 N ATOM 0 H ARG A 40 -2.380 -7.848 -4.378 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.912 -5.847 -5.713 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.551 -7.077 -6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.569 -8.083 -7.190 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.131 -6.315 -8.626 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.765 -5.086 -7.432 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.357 -5.561 -7.622 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.676 -6.887 -8.722 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.873 -4.728 -9.977 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.348 -5.394 -8.675 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.159 -4.343 -9.840 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.818 -3.384 -11.465 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.939 -3.211 -11.411 1.00 0.00 H new ATOM 635 N ASN A 41 -6.054 -7.145 -5.962 1.00 0.00 N ATOM 636 CA ASN A 41 -7.298 -7.789 -6.369 1.00 0.00 C ATOM 637 C ASN A 41 -8.397 -6.757 -6.599 1.00 0.00 C ATOM 638 O ASN A 41 -8.906 -6.156 -5.653 1.00 0.00 O ATOM 639 CB ASN A 41 -7.744 -8.798 -5.309 1.00 0.00 C ATOM 640 CG ASN A 41 -8.366 -10.039 -5.920 1.00 0.00 C ATOM 641 OD1 ASN A 41 -9.502 -10.396 -5.605 1.00 0.00 O ATOM 642 ND2 ASN A 41 -7.623 -10.703 -6.797 1.00 0.00 N ATOM 0 H ASN A 41 -6.179 -6.266 -5.459 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.116 -8.313 -7.307 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -6.886 -9.086 -4.701 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -8.464 -8.325 -4.641 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -7.988 -11.546 -7.240 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.687 -10.370 -7.028 1.00 0.00 H new ATOM 649 N PHE A 42 -8.756 -6.554 -7.862 1.00 0.00 N ATOM 650 CA PHE A 42 -9.796 -5.595 -8.218 1.00 0.00 C ATOM 651 C PHE A 42 -9.410 -4.187 -7.777 1.00 0.00 C ATOM 652 O PHE A 42 -8.203 -3.943 -7.566 1.00 0.00 O ATOM 653 CB PHE A 42 -11.128 -5.995 -7.580 1.00 0.00 C ATOM 654 CG PHE A 42 -12.312 -5.775 -8.477 1.00 0.00 C ATOM 655 CD1 PHE A 42 -12.468 -6.517 -9.637 1.00 0.00 C ATOM 656 CD2 PHE A 42 -13.270 -4.824 -8.161 1.00 0.00 C ATOM 657 CE1 PHE A 42 -13.556 -6.317 -10.464 1.00 0.00 C ATOM 658 CE2 PHE A 42 -14.360 -4.618 -8.985 1.00 0.00 C ATOM 659 CZ PHE A 42 -14.504 -5.365 -10.138 1.00 0.00 C ATOM 660 OXT PHE A 42 -10.317 -3.338 -7.650 1.00 0.00 O ATOM 0 H PHE A 42 -8.342 -7.041 -8.657 1.00 0.00 H new ATOM 0 HA PHE A 42 -9.905 -5.600 -9.303 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -11.086 -7.047 -7.299 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -11.267 -5.425 -6.661 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -11.730 -7.261 -9.898 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -13.163 -4.237 -7.260 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -13.666 -6.904 -11.364 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -15.099 -3.873 -8.728 1.00 0.00 H new ATOM 0 HZ PHE A 42 -15.355 -5.206 -10.783 1.00 0.00 H new TER 670 PHE A 42