USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 ALA N :NH3+ 144:sc= 0.0197 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.917 K(o=0.92,f=-5.9!) USER MOD Single : A 11 SER OG : rot -74:sc= 1.27 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= 2.19 (180deg=1.68) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.399 25.843 18.311 1.00 0.00 N ATOM 2 CA ALA A 1 14.896 25.079 19.464 1.00 0.00 C ATOM 3 C ALA A 1 16.079 25.808 20.091 1.00 0.00 C ATOM 4 O ALA A 1 16.943 26.313 19.373 1.00 0.00 O ATOM 5 CB ALA A 1 15.262 23.638 19.081 1.00 0.00 C ATOM 0 H1 ALA A 1 14.084 25.186 17.569 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.600 26.439 18.608 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.161 26.446 17.939 1.00 0.00 H new ATOM 0 HA ALA A 1 14.096 25.009 20.201 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.625 23.108 19.962 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.380 23.130 18.690 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.041 23.651 18.319 1.00 0.00 H new ATOM 13 N PHE A 2 16.115 25.891 21.419 1.00 0.00 N ATOM 14 CA PHE A 2 17.122 26.638 22.169 1.00 0.00 C ATOM 15 C PHE A 2 18.430 25.857 22.344 1.00 0.00 C ATOM 16 O PHE A 2 18.429 24.721 22.830 1.00 0.00 O ATOM 17 CB PHE A 2 16.559 27.034 23.538 1.00 0.00 C ATOM 18 CG PHE A 2 15.464 28.075 23.467 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.790 29.392 23.087 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.132 27.740 23.756 1.00 0.00 C ATOM 21 CE1 PHE A 2 14.784 30.364 22.991 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.127 28.722 23.671 1.00 0.00 C ATOM 23 CZ PHE A 2 13.449 30.032 23.287 1.00 0.00 C ATOM 0 H PHE A 2 15.429 25.430 22.017 1.00 0.00 H new ATOM 0 HA PHE A 2 17.360 27.530 21.590 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.170 26.144 24.032 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.370 27.415 24.158 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.815 29.653 22.870 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.878 26.730 24.043 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.034 31.370 22.689 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.104 28.466 23.902 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.676 30.783 23.219 1.00 0.00 H new ATOM 33 N CYS A 3 19.557 26.511 22.061 1.00 0.00 N ATOM 34 CA CYS A 3 20.925 26.021 22.258 1.00 0.00 C ATOM 35 C CYS A 3 21.374 26.048 23.746 1.00 0.00 C ATOM 36 O CYS A 3 22.396 26.653 24.086 1.00 0.00 O ATOM 37 CB CYS A 3 21.829 26.866 21.343 1.00 0.00 C ATOM 38 SG CYS A 3 23.440 26.132 20.974 1.00 0.00 S ATOM 0 H CYS A 3 19.540 27.451 21.665 1.00 0.00 H new ATOM 0 HA CYS A 3 20.991 24.966 21.991 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.305 27.046 20.404 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.988 27.838 21.811 1.00 0.00 H new ATOM 43 N ASN A 4 20.566 25.492 24.658 1.00 0.00 N ATOM 44 CA ASN A 4 20.734 25.643 26.109 1.00 0.00 C ATOM 45 C ASN A 4 22.061 25.071 26.617 1.00 0.00 C ATOM 46 O ASN A 4 22.310 23.867 26.527 1.00 0.00 O ATOM 47 CB ASN A 4 19.540 25.008 26.831 1.00 0.00 C ATOM 48 CG ASN A 4 19.575 25.297 28.323 1.00 0.00 C ATOM 49 OD1 ASN A 4 20.351 24.723 29.066 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.772 26.206 28.804 1.00 0.00 N ATOM 0 H ASN A 4 19.764 24.915 24.404 1.00 0.00 H new ATOM 0 HA ASN A 4 20.766 26.710 26.331 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.611 25.390 26.407 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.545 23.930 26.668 1.00 0.00 H new ATOM 0 HD21 ASN A 4 18.796 26.433 29.798 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.120 26.689 28.186 1.00 0.00 H new ATOM 57 N LEU A 5 22.904 25.941 27.186 1.00 0.00 N ATOM 58 CA LEU A 5 24.260 25.597 27.601 1.00 0.00 C ATOM 59 C LEU A 5 24.279 24.625 28.797 1.00 0.00 C ATOM 60 O LEU A 5 25.045 23.665 28.783 1.00 0.00 O ATOM 61 CB LEU A 5 24.997 26.918 27.903 1.00 0.00 C ATOM 62 CG LEU A 5 26.528 26.783 27.892 1.00 0.00 C ATOM 63 CD1 LEU A 5 27.057 26.721 26.459 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.170 27.986 28.576 1.00 0.00 C ATOM 0 H LEU A 5 22.657 26.913 27.371 1.00 0.00 H new ATOM 0 HA LEU A 5 24.771 25.060 26.802 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.701 27.666 27.168 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.680 27.287 28.878 1.00 0.00 H new ATOM 0 HG LEU A 5 26.780 25.864 28.422 1.00 0.00 H new ATOM 0 HD11 LEU A 5 28.143 26.626 26.476 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.625 25.860 25.949 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.781 27.633 25.930 1.00 0.00 H new ATOM 0 HD21 LEU A 5 28.254 27.877 28.561 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.889 28.897 28.048 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.825 28.044 29.608 1.00 0.00 H new ATOM 76 N ARG A 6 23.403 24.820 29.792 1.00 0.00 N ATOM 77 CA ARG A 6 23.293 23.953 30.987 1.00 0.00 C ATOM 78 C ARG A 6 22.860 22.534 30.615 1.00 0.00 C ATOM 79 O ARG A 6 23.507 21.570 31.035 1.00 0.00 O ATOM 80 CB ARG A 6 22.293 24.590 31.976 1.00 0.00 C ATOM 81 CG ARG A 6 22.131 23.818 33.304 1.00 0.00 C ATOM 82 CD ARG A 6 20.801 24.115 34.009 1.00 0.00 C ATOM 83 NE ARG A 6 19.660 23.598 33.231 1.00 0.00 N ATOM 84 CZ ARG A 6 19.189 22.367 33.194 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.624 21.385 33.926 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 18.223 22.083 32.381 1.00 0.00 N ATOM 0 H ARG A 6 22.739 25.594 29.795 1.00 0.00 H new ATOM 0 HA ARG A 6 24.274 23.872 31.456 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.618 25.607 32.198 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.319 24.665 31.492 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.201 22.748 33.107 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.955 24.074 33.970 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.803 23.663 35.001 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.692 25.191 34.149 1.00 0.00 H new ATOM 0 HE ARG A 6 19.174 24.279 32.648 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.384 21.540 34.589 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.206 20.459 33.838 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.834 22.808 31.778 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.850 21.134 32.343 1.00 0.00 H new ATOM 100 N ARG A 7 21.791 22.407 29.815 1.00 0.00 N ATOM 101 CA ARG A 7 21.226 21.143 29.304 1.00 0.00 C ATOM 102 C ARG A 7 22.240 20.375 28.453 1.00 0.00 C ATOM 103 O ARG A 7 22.310 19.150 28.526 1.00 0.00 O ATOM 104 CB ARG A 7 19.984 21.500 28.469 1.00 0.00 C ATOM 105 CG ARG A 7 19.168 20.297 27.971 1.00 0.00 C ATOM 106 CD ARG A 7 18.158 20.721 26.896 1.00 0.00 C ATOM 107 NE ARG A 7 18.836 21.049 25.625 1.00 0.00 N ATOM 108 CZ ARG A 7 18.500 21.984 24.756 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.547 22.851 24.940 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.145 22.106 23.639 1.00 0.00 N ATOM 0 H ARG A 7 21.269 23.221 29.489 1.00 0.00 H new ATOM 0 HA ARG A 7 20.962 20.493 30.138 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.334 22.138 29.067 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.301 22.087 27.607 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.840 19.541 27.565 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.642 19.839 28.808 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.440 19.918 26.731 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.594 21.586 27.244 1.00 0.00 H new ATOM 0 HE ARG A 7 19.657 20.490 25.393 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.003 22.835 25.803 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.344 23.546 24.222 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.919 21.477 23.426 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.879 22.831 22.973 1.00 0.00 H new ATOM 124 N CYS A 8 23.038 21.099 27.675 1.00 0.00 N ATOM 125 CA CYS A 8 24.120 20.547 26.872 1.00 0.00 C ATOM 126 C CYS A 8 25.301 20.078 27.742 1.00 0.00 C ATOM 127 O CYS A 8 25.699 18.913 27.666 1.00 0.00 O ATOM 128 CB CYS A 8 24.499 21.638 25.870 1.00 0.00 C ATOM 129 SG CYS A 8 25.831 21.293 24.704 1.00 0.00 S ATOM 0 H CYS A 8 22.947 22.111 27.584 1.00 0.00 H new ATOM 0 HA CYS A 8 23.809 19.645 26.344 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.607 21.886 25.294 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.772 22.529 26.435 1.00 0.00 H new ATOM 134 N GLU A 9 25.839 20.931 28.625 1.00 0.00 N ATOM 135 CA GLU A 9 27.058 20.618 29.386 1.00 0.00 C ATOM 136 C GLU A 9 26.889 19.493 30.418 1.00 0.00 C ATOM 137 O GLU A 9 27.852 18.764 30.672 1.00 0.00 O ATOM 138 CB GLU A 9 27.689 21.885 29.984 1.00 0.00 C ATOM 139 CG GLU A 9 27.049 22.445 31.261 1.00 0.00 C ATOM 140 CD GLU A 9 28.072 22.591 32.396 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.592 23.702 32.604 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.381 21.562 33.067 1.00 0.00 O1- ATOM 0 H GLU A 9 25.446 21.849 28.831 1.00 0.00 H new ATOM 0 HA GLU A 9 27.763 20.211 28.661 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.737 21.674 30.195 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.667 22.666 29.224 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.602 23.416 31.048 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.242 21.786 31.582 1.00 0.00 H new ATOM 149 N LEU A 10 25.681 19.268 30.954 1.00 0.00 N ATOM 150 CA LEU A 10 25.406 18.118 31.832 1.00 0.00 C ATOM 151 C LEU A 10 25.512 16.769 31.095 1.00 0.00 C ATOM 152 O LEU A 10 25.826 15.757 31.723 1.00 0.00 O ATOM 153 CB LEU A 10 24.084 18.319 32.598 1.00 0.00 C ATOM 154 CG LEU A 10 22.767 18.099 31.830 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.310 16.636 31.814 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.639 18.908 32.474 1.00 0.00 C ATOM 0 H LEU A 10 24.873 19.870 30.794 1.00 0.00 H new ATOM 0 HA LEU A 10 26.192 18.071 32.586 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.088 17.646 33.455 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.076 19.336 32.991 1.00 0.00 H new ATOM 0 HG LEU A 10 22.970 18.417 30.807 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.377 16.552 31.257 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.074 16.021 31.337 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.154 16.292 32.837 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.713 18.744 31.922 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.507 18.589 33.508 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.892 19.968 32.451 1.00 0.00 H new ATOM 168 N SER A 11 25.330 16.751 29.768 1.00 0.00 N ATOM 169 CA SER A 11 25.627 15.575 28.921 1.00 0.00 C ATOM 170 C SER A 11 27.138 15.392 28.714 1.00 0.00 C ATOM 171 O SER A 11 27.645 14.270 28.724 1.00 0.00 O ATOM 172 CB SER A 11 24.898 15.654 27.566 1.00 0.00 C ATOM 173 OG SER A 11 25.600 16.435 26.610 1.00 0.00 O ATOM 0 H SER A 11 24.972 17.550 29.245 1.00 0.00 H new ATOM 0 HA SER A 11 25.254 14.700 29.453 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.759 14.647 27.174 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.905 16.078 27.717 1.00 0.00 H new ATOM 0 HG SER A 11 25.509 17.385 26.833 1.00 0.00 H new ATOM 179 N CYS A 12 27.889 16.495 28.585 1.00 0.00 N ATOM 180 CA CYS A 12 29.345 16.486 28.431 1.00 0.00 C ATOM 181 C CYS A 12 30.087 16.039 29.715 1.00 0.00 C ATOM 182 O CYS A 12 31.250 15.634 29.655 1.00 0.00 O ATOM 183 CB CYS A 12 29.802 17.883 27.995 1.00 0.00 C ATOM 184 SG CYS A 12 28.878 18.640 26.632 1.00 0.00 S ATOM 0 H CYS A 12 27.491 17.434 28.585 1.00 0.00 H new ATOM 0 HA CYS A 12 29.600 15.749 27.669 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.744 18.547 28.858 1.00 0.00 H new ATOM 0 HB3 CYS A 12 30.852 17.825 27.707 1.00 0.00 H new ATOM 189 N ARG A 13 29.398 16.052 30.863 1.00 0.00 N ATOM 190 CA ARG A 13 29.899 15.658 32.198 1.00 0.00 C ATOM 191 C ARG A 13 30.347 14.190 32.283 1.00 0.00 C ATOM 192 O ARG A 13 31.300 13.887 33.004 1.00 0.00 O ATOM 193 CB ARG A 13 28.796 16.010 33.218 1.00 0.00 C ATOM 194 CG ARG A 13 29.316 16.304 34.636 1.00 0.00 C ATOM 195 CD ARG A 13 28.261 16.993 35.515 1.00 0.00 C ATOM 196 NE ARG A 13 27.936 18.354 35.038 1.00 0.00 N ATOM 197 CZ ARG A 13 26.841 19.045 35.305 1.00 0.00 C ATOM 198 NH1 ARG A 13 25.916 18.636 36.123 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.634 20.180 34.712 1.00 0.00 N ATOM 0 H ARG A 13 28.424 16.353 30.894 1.00 0.00 H new ATOM 0 HA ARG A 13 30.812 16.210 32.421 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.248 16.880 32.857 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.086 15.184 33.268 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.625 15.371 35.108 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.201 16.937 34.572 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.354 16.389 35.530 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.625 17.047 36.541 1.00 0.00 H new ATOM 0 HE ARG A 13 28.628 18.807 34.441 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.015 17.738 36.597 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.092 19.213 36.290 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.315 20.537 34.042 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.790 20.715 34.916 1.00 0.00 H new ATOM 213 N SER A 14 29.752 13.301 31.476 1.00 0.00 N ATOM 214 CA SER A 14 30.199 11.909 31.284 1.00 0.00 C ATOM 215 C SER A 14 31.575 11.810 30.603 1.00 0.00 C ATOM 216 O SER A 14 32.350 10.883 30.850 1.00 0.00 O ATOM 217 CB SER A 14 29.154 11.169 30.430 1.00 0.00 C ATOM 218 OG SER A 14 29.543 9.824 30.214 1.00 0.00 O ATOM 0 H SER A 14 28.926 13.533 30.924 1.00 0.00 H new ATOM 0 HA SER A 14 30.299 11.455 32.270 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.185 11.197 30.928 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.035 11.676 29.473 1.00 0.00 H new ATOM 0 HG SER A 14 28.865 9.371 29.671 1.00 0.00 H new ATOM 224 N LEU A 15 31.885 12.782 29.738 1.00 0.00 N ATOM 225 CA LEU A 15 33.099 12.849 28.915 1.00 0.00 C ATOM 226 C LEU A 15 34.253 13.584 29.620 1.00 0.00 C ATOM 227 O LEU A 15 35.426 13.312 29.359 1.00 0.00 O ATOM 228 CB LEU A 15 32.779 13.554 27.582 1.00 0.00 C ATOM 229 CG LEU A 15 31.419 13.254 26.929 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.298 14.042 25.626 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.231 11.768 26.617 1.00 0.00 C ATOM 0 H LEU A 15 31.269 13.580 29.585 1.00 0.00 H new ATOM 0 HA LEU A 15 33.427 11.825 28.738 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.843 14.630 27.746 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.560 13.293 26.868 1.00 0.00 H new ATOM 0 HG LEU A 15 30.649 13.548 27.643 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.335 13.831 25.161 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.373 15.109 25.838 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.100 13.749 24.948 1.00 0.00 H new ATOM 0 HD21 LEU A 15 30.255 11.613 26.158 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.011 11.439 25.931 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.293 11.192 27.540 1.00 0.00 H new ATOM 243 N GLY A 16 33.923 14.541 30.498 1.00 0.00 N ATOM 244 CA GLY A 16 34.865 15.370 31.261 1.00 0.00 C ATOM 245 C GLY A 16 35.214 16.696 30.579 1.00 0.00 C ATOM 246 O GLY A 16 36.293 17.243 30.818 1.00 0.00 O ATOM 0 H GLY A 16 32.950 14.768 30.704 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.439 15.578 32.242 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.782 14.804 31.425 1.00 0.00 H new ATOM 250 N LEU A 17 34.337 17.194 29.703 1.00 0.00 N ATOM 251 CA LEU A 17 34.466 18.472 28.986 1.00 0.00 C ATOM 252 C LEU A 17 33.166 19.287 29.063 1.00 0.00 C ATOM 253 O LEU A 17 32.161 18.800 29.579 1.00 0.00 O ATOM 254 CB LEU A 17 34.955 18.255 27.531 1.00 0.00 C ATOM 255 CG LEU A 17 34.366 17.061 26.753 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.264 17.391 25.271 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.275 15.838 26.839 1.00 0.00 C ATOM 0 H LEU A 17 33.479 16.698 29.461 1.00 0.00 H new ATOM 0 HA LEU A 17 35.233 19.065 29.484 1.00 0.00 H new ATOM 0 HB2 LEU A 17 34.743 19.163 26.966 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.039 18.140 27.554 1.00 0.00 H new ATOM 0 HG LEU A 17 33.391 16.858 27.195 1.00 0.00 H new ATOM 0 HD11 LEU A 17 33.846 16.538 24.736 1.00 0.00 H new ATOM 0 HD12 LEU A 17 33.616 18.257 25.135 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.256 17.615 24.879 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.831 15.014 26.280 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.250 16.079 26.416 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.394 15.546 27.882 1.00 0.00 H new ATOM 269 N LEU A 18 33.166 20.525 28.559 1.00 0.00 N ATOM 270 CA LEU A 18 32.008 21.430 28.592 1.00 0.00 C ATOM 271 C LEU A 18 31.360 21.619 27.215 1.00 0.00 C ATOM 272 O LEU A 18 32.015 21.539 26.173 1.00 0.00 O ATOM 273 CB LEU A 18 32.405 22.780 29.216 1.00 0.00 C ATOM 274 CG LEU A 18 32.794 22.692 30.703 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.487 23.987 31.131 1.00 0.00 C ATOM 276 CD2 LEU A 18 31.580 22.470 31.600 1.00 0.00 C ATOM 0 H LEU A 18 33.984 20.935 28.108 1.00 0.00 H new ATOM 0 HA LEU A 18 31.249 20.962 29.219 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.243 23.195 28.656 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.574 23.477 29.109 1.00 0.00 H new ATOM 0 HG LEU A 18 33.464 21.839 30.813 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.761 23.922 32.184 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.385 24.135 30.531 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.809 24.828 30.984 1.00 0.00 H new ATOM 0 HD21 LEU A 18 31.901 22.414 32.640 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.882 23.299 31.480 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.088 21.538 31.322 1.00 0.00 H new ATOM 288 N GLY A 19 30.056 21.890 27.237 1.00 0.00 N ATOM 289 CA GLY A 19 29.240 22.198 26.058 1.00 0.00 C ATOM 290 C GLY A 19 29.335 23.668 25.643 1.00 0.00 C ATOM 291 O GLY A 19 29.403 24.527 26.523 1.00 0.00 O ATOM 0 H GLY A 19 29.518 21.902 28.104 1.00 0.00 H new ATOM 0 HA2 GLY A 19 29.558 21.569 25.227 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.199 21.950 26.266 1.00 0.00 H new ATOM 295 N LYS A 20 29.337 23.955 24.333 1.00 0.00 N ATOM 296 CA LYS A 20 29.303 25.305 23.727 1.00 0.00 C ATOM 297 C LYS A 20 28.445 25.320 22.456 1.00 0.00 C ATOM 298 O LYS A 20 28.310 24.301 21.780 1.00 0.00 O ATOM 299 CB LYS A 20 30.717 25.840 23.403 1.00 0.00 C ATOM 300 CG LYS A 20 31.640 26.009 24.625 1.00 0.00 C ATOM 301 CD LYS A 20 32.560 24.799 24.825 1.00 0.00 C ATOM 302 CE LYS A 20 33.228 24.854 26.205 1.00 0.00 C ATOM 303 NZ LYS A 20 34.426 23.980 26.279 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.364 23.219 23.628 1.00 0.00 H new ATOM 0 HA LYS A 20 28.856 25.963 24.471 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.194 25.161 22.696 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.620 26.804 22.903 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.245 26.907 24.500 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.034 26.155 25.519 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.985 23.878 24.729 1.00 0.00 H new ATOM 0 HD3 LYS A 20 33.322 24.782 24.046 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.515 25.882 26.428 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.510 24.551 26.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.666 23.804 27.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 34.226 23.076 25.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 35.227 24.448 25.808 1.00 0.00 H new ATOM 317 N CYS A 21 27.867 26.474 22.126 1.00 0.00 N ATOM 318 CA CYS A 21 26.984 26.631 20.972 1.00 0.00 C ATOM 319 C CYS A 21 27.754 26.910 19.660 1.00 0.00 C ATOM 320 O CYS A 21 28.212 28.039 19.436 1.00 0.00 O ATOM 321 CB CYS A 21 25.953 27.718 21.300 1.00 0.00 C ATOM 322 SG CYS A 21 24.533 27.658 20.184 1.00 0.00 S ATOM 0 H CYS A 21 28.000 27.334 22.658 1.00 0.00 H new ATOM 0 HA CYS A 21 26.467 25.690 20.785 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.612 27.597 22.328 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.425 28.698 21.234 1.00 0.00 H new ATOM 327 N ILE A 22 27.875 25.906 18.782 1.00 0.00 N ATOM 328 CA ILE A 22 28.554 25.979 17.476 1.00 0.00 C ATOM 329 C ILE A 22 27.537 26.147 16.319 1.00 0.00 C ATOM 330 O ILE A 22 27.218 25.204 15.586 1.00 0.00 O ATOM 331 CB ILE A 22 29.503 24.764 17.295 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.421 24.501 18.518 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.366 24.925 16.027 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.341 25.660 18.934 1.00 0.00 C ATOM 0 H ILE A 22 27.487 24.981 18.967 1.00 0.00 H new ATOM 0 HA ILE A 22 29.178 26.872 17.448 1.00 0.00 H new ATOM 0 HB ILE A 22 28.850 23.897 17.195 1.00 0.00 H new ATOM 0 HG12 ILE A 22 29.792 24.239 19.369 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.041 23.631 18.301 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.023 24.061 15.922 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.719 24.997 15.153 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.968 25.830 16.109 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.935 25.361 19.798 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.005 25.912 18.107 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.737 26.530 19.192 1.00 0.00 H new ATOM 346 N GLY A 23 27.018 27.368 16.164 1.00 0.00 N ATOM 347 CA GLY A 23 26.081 27.766 15.103 1.00 0.00 C ATOM 348 C GLY A 23 24.611 27.506 15.442 1.00 0.00 C ATOM 349 O GLY A 23 23.900 26.834 14.687 1.00 0.00 O ATOM 0 H GLY A 23 27.245 28.136 16.795 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.213 28.828 14.895 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.333 27.228 14.189 1.00 0.00 H new ATOM 353 N GLU A 24 24.149 28.043 16.580 1.00 0.00 N ATOM 354 CA GLU A 24 22.780 27.883 17.101 1.00 0.00 C ATOM 355 C GLU A 24 22.394 26.400 17.363 1.00 0.00 C ATOM 356 O GLU A 24 21.223 26.017 17.346 1.00 0.00 O ATOM 357 CB GLU A 24 21.767 28.654 16.231 1.00 0.00 C ATOM 358 CG GLU A 24 22.232 30.006 15.658 1.00 0.00 C ATOM 359 CD GLU A 24 22.738 31.000 16.709 1.00 0.00 C ATOM 360 OE1 GLU A 24 22.069 31.179 17.754 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.794 31.645 16.485 1.00 0.00 O1- ATOM 0 H GLU A 24 24.735 28.619 17.184 1.00 0.00 H new ATOM 0 HA GLU A 24 22.749 28.339 18.091 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.478 28.013 15.398 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.870 28.827 16.826 1.00 0.00 H new ATOM 0 HG2 GLU A 24 23.027 29.826 14.934 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.403 30.461 15.115 1.00 0.00 H new ATOM 368 N GLU A 25 23.400 25.568 17.629 1.00 0.00 N ATOM 369 CA GLU A 25 23.330 24.134 17.950 1.00 0.00 C ATOM 370 C GLU A 25 24.502 23.772 18.875 1.00 0.00 C ATOM 371 O GLU A 25 25.612 24.268 18.673 1.00 0.00 O ATOM 372 CB GLU A 25 23.374 23.337 16.636 1.00 0.00 C ATOM 373 CG GLU A 25 23.375 21.810 16.778 1.00 0.00 C ATOM 374 CD GLU A 25 22.088 21.302 17.430 1.00 0.00 C ATOM 375 OE1 GLU A 25 21.161 20.861 16.713 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.980 21.336 18.681 1.00 0.00 O1- ATOM 0 H GLU A 25 24.364 25.901 17.627 1.00 0.00 H new ATOM 0 HA GLU A 25 22.403 23.890 18.470 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.515 23.626 16.030 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.267 23.632 16.085 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.490 21.353 15.795 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.232 21.501 17.376 1.00 0.00 H new ATOM 383 N CYS A 26 24.275 22.972 19.924 1.00 0.00 N ATOM 384 CA CYS A 26 25.279 22.755 20.974 1.00 0.00 C ATOM 385 C CYS A 26 26.110 21.475 20.780 1.00 0.00 C ATOM 386 O CYS A 26 25.616 20.468 20.256 1.00 0.00 O ATOM 387 CB CYS A 26 24.645 22.847 22.367 1.00 0.00 C ATOM 388 SG CYS A 26 25.852 23.059 23.698 1.00 0.00 S ATOM 0 H CYS A 26 23.403 22.463 20.069 1.00 0.00 H new ATOM 0 HA CYS A 26 26.002 23.566 20.886 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.946 23.683 22.385 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.065 21.943 22.554 1.00 0.00 H new ATOM 393 N GLU A 27 27.367 21.513 21.238 1.00 0.00 N ATOM 394 CA GLU A 27 28.353 20.444 21.106 1.00 0.00 C ATOM 395 C GLU A 27 29.360 20.510 22.265 1.00 0.00 C ATOM 396 O GLU A 27 29.693 21.591 22.754 1.00 0.00 O ATOM 397 CB GLU A 27 29.013 20.633 19.733 1.00 0.00 C ATOM 398 CG GLU A 27 30.249 19.788 19.443 1.00 0.00 C ATOM 399 CD GLU A 27 29.971 18.278 19.411 1.00 0.00 C ATOM 400 OE1 GLU A 27 30.093 17.657 18.337 1.00 0.00 O ATOM 401 OE2 GLU A 27 29.617 17.681 20.464 1.00 0.00 O1- ATOM 0 H GLU A 27 27.736 22.326 21.731 1.00 0.00 H new ATOM 0 HA GLU A 27 27.901 19.454 21.161 1.00 0.00 H new ATOM 0 HB2 GLU A 27 28.268 20.421 18.966 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.287 21.683 19.629 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.669 20.092 18.484 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.005 19.993 20.201 1.00 0.00 H new ATOM 408 N CYS A 28 29.865 19.363 22.717 1.00 0.00 N ATOM 409 CA CYS A 28 30.931 19.298 23.715 1.00 0.00 C ATOM 410 C CYS A 28 32.300 19.466 23.044 1.00 0.00 C ATOM 411 O CYS A 28 32.610 18.736 22.106 1.00 0.00 O ATOM 412 CB CYS A 28 30.877 17.964 24.479 1.00 0.00 C ATOM 413 SG CYS A 28 29.243 17.427 25.050 1.00 0.00 S ATOM 0 H CYS A 28 29.544 18.448 22.399 1.00 0.00 H new ATOM 0 HA CYS A 28 30.785 20.111 24.426 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.287 17.185 23.836 1.00 0.00 H new ATOM 0 HB3 CYS A 28 31.534 18.040 25.346 1.00 0.00 H new ATOM 418 N VAL A 29 33.162 20.334 23.572 1.00 0.00 N ATOM 419 CA VAL A 29 34.589 20.426 23.180 1.00 0.00 C ATOM 420 C VAL A 29 35.437 20.740 24.417 1.00 0.00 C ATOM 421 O VAL A 29 34.950 21.448 25.300 1.00 0.00 O ATOM 422 CB VAL A 29 34.856 21.450 22.050 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.143 21.089 20.745 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.471 22.885 22.419 1.00 0.00 C ATOM 0 H VAL A 29 32.897 21.005 24.293 1.00 0.00 H new ATOM 0 HA VAL A 29 34.874 19.458 22.769 1.00 0.00 H new ATOM 0 HB VAL A 29 35.935 21.401 21.907 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.366 21.841 19.988 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.487 20.114 20.400 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.067 21.054 20.916 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.686 23.547 21.580 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.407 22.928 22.652 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.046 23.204 23.289 1.00 0.00 H new ATOM 434 N PRO A 30 36.690 20.261 24.530 1.00 0.00 N ATOM 435 CA PRO A 30 37.526 20.545 25.700 1.00 0.00 C ATOM 436 C PRO A 30 38.038 22.000 25.744 1.00 0.00 C ATOM 437 O PRO A 30 38.474 22.458 26.804 1.00 0.00 O ATOM 438 CB PRO A 30 38.673 19.531 25.610 1.00 0.00 C ATOM 439 CG PRO A 30 38.831 19.296 24.107 1.00 0.00 C ATOM 440 CD PRO A 30 37.400 19.411 23.581 1.00 0.00 C ATOM 0 HA PRO A 30 36.957 20.447 26.625 1.00 0.00 H new ATOM 0 HB2 PRO A 30 39.589 19.922 26.053 1.00 0.00 H new ATOM 0 HB3 PRO A 30 38.433 18.607 26.137 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.488 20.037 23.651 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.260 18.316 23.896 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.385 19.845 22.581 1.00 0.00 H new ATOM 0 HD3 PRO A 30 36.931 18.430 23.509 1.00 0.00 H new ATOM 448 N TYR A 31 37.989 22.716 24.613 1.00 0.00 N ATOM 449 CA TYR A 31 38.553 24.059 24.401 1.00 0.00 C ATOM 450 C TYR A 31 37.929 25.149 25.284 1.00 0.00 C ATOM 451 O TYR A 31 38.703 25.905 25.921 1.00 0.00 O ATOM 452 CB TYR A 31 38.421 24.439 22.912 1.00 0.00 C ATOM 453 CG TYR A 31 38.751 23.376 21.871 1.00 0.00 C ATOM 454 CD1 TYR A 31 37.996 23.332 20.680 1.00 0.00 C ATOM 455 CD2 TYR A 31 39.795 22.446 22.061 1.00 0.00 C ATOM 456 CE1 TYR A 31 38.258 22.355 19.701 1.00 0.00 C ATOM 457 CE2 TYR A 31 40.053 21.454 21.087 1.00 0.00 C ATOM 458 CZ TYR A 31 39.279 21.405 19.908 1.00 0.00 C ATOM 459 OH TYR A 31 39.510 20.453 18.968 1.00 0.00 O ATOM 460 OXT TYR A 31 36.681 25.276 25.312 1.00 0.00 O1- ATOM 0 H TYR A 31 37.531 22.356 23.776 1.00 0.00 H new ATOM 0 HA TYR A 31 39.601 24.006 24.696 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.396 24.767 22.741 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.066 25.298 22.728 1.00 0.00 H new ATOM 0 HD1 TYR A 31 37.210 24.055 20.518 1.00 0.00 H new ATOM 0 HD2 TYR A 31 40.400 22.492 22.955 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.677 22.333 18.791 1.00 0.00 H new ATOM 0 HE2 TYR A 31 40.842 20.734 21.245 1.00 0.00 H new ATOM 0 HH TYR A 31 40.247 19.876 19.260 1.00 0.00 H new TER 470 TYR A 31