USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 69:sc= 0.369 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 35.379 27.848 17.300 1.00 0.00 N ATOM 2 CA ALA A 1 34.468 26.706 17.500 1.00 0.00 C ATOM 3 C ALA A 1 33.678 26.423 16.221 1.00 0.00 C ATOM 4 O ALA A 1 32.829 27.224 15.822 1.00 0.00 O ATOM 5 CB ALA A 1 33.530 26.945 18.692 1.00 0.00 C ATOM 0 H1 ALA A 1 35.908 28.028 18.177 1.00 0.00 H new ATOM 0 H2 ALA A 1 36.045 27.630 16.532 1.00 0.00 H new ATOM 0 H3 ALA A 1 34.827 28.693 17.050 1.00 0.00 H new ATOM 0 HA ALA A 1 35.069 25.827 17.731 1.00 0.00 H new ATOM 0 HB1 ALA A 1 32.871 26.086 18.814 1.00 0.00 H new ATOM 0 HB2 ALA A 1 34.120 27.081 19.598 1.00 0.00 H new ATOM 0 HB3 ALA A 1 32.932 27.838 18.511 1.00 0.00 H new ATOM 13 N PHE A 2 33.924 25.289 15.559 1.00 0.00 N ATOM 14 CA PHE A 2 33.208 24.902 14.325 1.00 0.00 C ATOM 15 C PHE A 2 31.823 24.265 14.547 1.00 0.00 C ATOM 16 O PHE A 2 31.170 23.836 13.593 1.00 0.00 O ATOM 17 CB PHE A 2 34.107 24.022 13.437 1.00 0.00 C ATOM 18 CG PHE A 2 35.378 24.691 12.952 1.00 0.00 C ATOM 19 CD1 PHE A 2 35.322 25.646 11.919 1.00 0.00 C ATOM 20 CD2 PHE A 2 36.624 24.357 13.516 1.00 0.00 C ATOM 21 CE1 PHE A 2 36.501 26.261 11.461 1.00 0.00 C ATOM 22 CE2 PHE A 2 37.800 24.975 13.054 1.00 0.00 C ATOM 23 CZ PHE A 2 37.742 25.928 12.025 1.00 0.00 C ATOM 0 H PHE A 2 34.623 24.609 15.857 1.00 0.00 H new ATOM 0 HA PHE A 2 32.990 25.835 13.806 1.00 0.00 H new ATOM 0 HB2 PHE A 2 34.376 23.125 13.994 1.00 0.00 H new ATOM 0 HB3 PHE A 2 33.531 23.698 12.570 1.00 0.00 H new ATOM 0 HD1 PHE A 2 34.372 25.907 11.477 1.00 0.00 H new ATOM 0 HD2 PHE A 2 36.677 23.623 14.307 1.00 0.00 H new ATOM 0 HE1 PHE A 2 36.451 26.995 10.670 1.00 0.00 H new ATOM 0 HE2 PHE A 2 38.752 24.715 13.493 1.00 0.00 H new ATOM 0 HZ PHE A 2 38.646 26.401 11.670 1.00 0.00 H new ATOM 33 N CYS A 3 31.369 24.194 15.794 1.00 0.00 N ATOM 34 CA CYS A 3 30.068 23.650 16.182 1.00 0.00 C ATOM 35 C CYS A 3 28.883 24.526 15.732 1.00 0.00 C ATOM 36 O CYS A 3 28.984 25.752 15.621 1.00 0.00 O ATOM 37 CB CYS A 3 30.022 23.466 17.705 1.00 0.00 C ATOM 38 SG CYS A 3 29.924 25.019 18.633 1.00 0.00 S ATOM 0 H CYS A 3 31.913 24.524 16.591 1.00 0.00 H new ATOM 0 HA CYS A 3 29.962 22.691 15.674 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.161 22.848 17.960 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.911 22.921 18.022 1.00 0.00 H new ATOM 43 N ASN A 4 27.721 23.898 15.566 1.00 0.00 N ATOM 44 CA ASN A 4 26.445 24.548 15.256 1.00 0.00 C ATOM 45 C ASN A 4 25.740 25.035 16.546 1.00 0.00 C ATOM 46 O ASN A 4 24.623 24.616 16.856 1.00 0.00 O ATOM 47 CB ASN A 4 25.585 23.594 14.399 1.00 0.00 C ATOM 48 CG ASN A 4 26.164 23.298 13.022 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.272 22.796 12.861 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.451 23.613 11.967 1.00 0.00 N ATOM 0 H ASN A 4 27.637 22.885 15.646 1.00 0.00 H new ATOM 0 HA ASN A 4 26.615 25.448 14.666 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.459 22.655 14.937 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.592 24.028 14.278 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.820 23.440 11.032 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.528 24.031 12.082 1.00 0.00 H new ATOM 57 N LEU A 5 26.397 25.905 17.327 1.00 0.00 N ATOM 58 CA LEU A 5 25.935 26.369 18.649 1.00 0.00 C ATOM 59 C LEU A 5 24.482 26.872 18.626 1.00 0.00 C ATOM 60 O LEU A 5 23.643 26.382 19.381 1.00 0.00 O ATOM 61 CB LEU A 5 26.924 27.439 19.170 1.00 0.00 C ATOM 62 CG LEU A 5 26.678 28.062 20.564 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.630 29.173 20.551 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.304 27.043 21.645 1.00 0.00 C ATOM 0 H LEU A 5 27.288 26.318 17.052 1.00 0.00 H new ATOM 0 HA LEU A 5 25.926 25.524 19.338 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.919 26.994 19.178 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.944 28.252 18.444 1.00 0.00 H new ATOM 0 HG LEU A 5 27.647 28.490 20.821 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.505 29.567 21.560 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.956 29.973 19.886 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.680 28.773 20.198 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.148 27.559 22.593 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.388 26.527 21.357 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.110 26.317 21.755 1.00 0.00 H new ATOM 76 N ARG A 6 24.151 27.793 17.714 1.00 0.00 N ATOM 77 CA ARG A 6 22.799 28.370 17.581 1.00 0.00 C ATOM 78 C ARG A 6 21.748 27.405 17.019 1.00 0.00 C ATOM 79 O ARG A 6 20.575 27.771 16.934 1.00 0.00 O ATOM 80 CB ARG A 6 22.836 29.678 16.773 1.00 0.00 C ATOM 81 CG ARG A 6 23.764 30.756 17.365 1.00 0.00 C ATOM 82 CD ARG A 6 23.546 32.142 16.735 1.00 0.00 C ATOM 83 NE ARG A 6 23.383 32.073 15.271 1.00 0.00 N ATOM 84 CZ ARG A 6 23.470 33.057 14.400 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.794 34.279 14.698 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.209 32.825 13.155 1.00 0.00 N ATOM 0 H ARG A 6 24.818 28.166 17.038 1.00 0.00 H new ATOM 0 HA ARG A 6 22.475 28.586 18.599 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.158 29.455 15.756 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.825 30.080 16.707 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.598 30.821 18.440 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.802 30.455 17.220 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.662 32.604 17.175 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.394 32.784 16.974 1.00 0.00 H new ATOM 0 HE ARG A 6 23.178 31.151 14.886 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.002 34.530 15.664 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.840 34.987 13.966 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.939 31.888 12.857 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.273 33.579 12.471 1.00 0.00 H new ATOM 100 N ARG A 7 22.123 26.187 16.615 1.00 0.00 N ATOM 101 CA ARG A 7 21.192 25.085 16.301 1.00 0.00 C ATOM 102 C ARG A 7 21.037 24.174 17.526 1.00 0.00 C ATOM 103 O ARG A 7 19.918 23.827 17.899 1.00 0.00 O ATOM 104 CB ARG A 7 21.704 24.318 15.067 1.00 0.00 C ATOM 105 CG ARG A 7 20.609 23.815 14.108 1.00 0.00 C ATOM 106 CD ARG A 7 19.505 22.947 14.732 1.00 0.00 C ATOM 107 NE ARG A 7 20.019 21.692 15.308 1.00 0.00 N ATOM 108 CZ ARG A 7 19.300 20.796 15.961 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.033 20.977 16.208 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.846 19.689 16.367 1.00 0.00 N ATOM 0 H ARG A 7 23.102 25.929 16.493 1.00 0.00 H new ATOM 0 HA ARG A 7 20.205 25.480 16.061 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.382 24.966 14.511 1.00 0.00 H new ATOM 0 HB3 ARG A 7 22.288 23.463 15.407 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.140 24.680 13.640 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.087 23.242 13.313 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.998 23.517 15.510 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.760 22.713 13.971 1.00 0.00 H new ATOM 0 HE ARG A 7 21.014 21.498 15.193 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.569 21.830 15.895 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.506 20.266 16.715 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.833 19.509 16.182 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.288 19.000 16.871 1.00 0.00 H new ATOM 124 N CYS A 8 22.146 23.894 18.214 1.00 0.00 N ATOM 125 CA CYS A 8 22.186 23.122 19.460 1.00 0.00 C ATOM 126 C CYS A 8 21.329 23.775 20.559 1.00 0.00 C ATOM 127 O CYS A 8 20.554 23.097 21.227 1.00 0.00 O ATOM 128 CB CYS A 8 23.655 22.980 19.887 1.00 0.00 C ATOM 129 SG CYS A 8 23.954 22.093 21.440 1.00 0.00 S ATOM 0 H CYS A 8 23.069 24.207 17.912 1.00 0.00 H new ATOM 0 HA CYS A 8 21.757 22.133 19.296 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.196 22.469 19.091 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.085 23.978 19.974 1.00 0.00 H new ATOM 134 N GLU A 9 21.372 25.107 20.677 1.00 0.00 N ATOM 135 CA GLU A 9 20.512 25.903 21.567 1.00 0.00 C ATOM 136 C GLU A 9 19.016 25.603 21.390 1.00 0.00 C ATOM 137 O GLU A 9 18.299 25.475 22.379 1.00 0.00 O ATOM 138 CB GLU A 9 20.753 27.395 21.287 1.00 0.00 C ATOM 139 CG GLU A 9 22.061 27.935 21.880 1.00 0.00 C ATOM 140 CD GLU A 9 21.876 28.432 23.317 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.321 29.569 23.627 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.306 27.710 24.161 1.00 0.00 O1- ATOM 0 H GLU A 9 22.024 25.680 20.141 1.00 0.00 H new ATOM 0 HA GLU A 9 20.776 25.637 22.591 1.00 0.00 H new ATOM 0 HB2 GLU A 9 20.761 27.556 20.209 1.00 0.00 H new ATOM 0 HB3 GLU A 9 19.919 27.970 21.689 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.818 27.151 21.862 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.431 28.751 21.259 1.00 0.00 H new ATOM 149 N LEU A 10 18.542 25.442 20.148 1.00 0.00 N ATOM 150 CA LEU A 10 17.136 25.138 19.841 1.00 0.00 C ATOM 151 C LEU A 10 16.762 23.731 20.295 1.00 0.00 C ATOM 152 O LEU A 10 15.692 23.524 20.864 1.00 0.00 O ATOM 153 CB LEU A 10 16.860 25.269 18.332 1.00 0.00 C ATOM 154 CG LEU A 10 17.360 26.573 17.712 1.00 0.00 C ATOM 155 CD1 LEU A 10 17.105 26.567 16.207 1.00 0.00 C ATOM 156 CD2 LEU A 10 16.680 27.790 18.341 1.00 0.00 C ATOM 0 H LEU A 10 19.130 25.520 19.318 1.00 0.00 H new ATOM 0 HA LEU A 10 16.527 25.861 20.384 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.328 24.432 17.815 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.786 25.188 18.163 1.00 0.00 H new ATOM 0 HG LEU A 10 18.431 26.643 17.905 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.464 27.500 15.773 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.632 25.729 15.752 1.00 0.00 H new ATOM 0 HD13 LEU A 10 16.036 26.468 16.020 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.060 28.700 17.876 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.603 27.726 18.186 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.892 27.813 19.410 1.00 0.00 H new ATOM 168 N SER A 11 17.664 22.778 20.075 1.00 0.00 N ATOM 169 CA SER A 11 17.480 21.400 20.544 1.00 0.00 C ATOM 170 C SER A 11 17.467 21.327 22.078 1.00 0.00 C ATOM 171 O SER A 11 16.618 20.657 22.661 1.00 0.00 O ATOM 172 CB SER A 11 18.549 20.493 19.932 1.00 0.00 C ATOM 173 OG SER A 11 18.300 19.137 20.257 1.00 0.00 O ATOM 0 H SER A 11 18.537 22.933 19.571 1.00 0.00 H new ATOM 0 HA SER A 11 16.506 21.043 20.211 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.561 20.616 18.849 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.534 20.785 20.297 1.00 0.00 H new ATOM 0 HG SER A 11 18.993 18.572 19.856 1.00 0.00 H new ATOM 179 N CYS A 12 18.328 22.093 22.756 1.00 0.00 N ATOM 180 CA CYS A 12 18.321 22.189 24.216 1.00 0.00 C ATOM 181 C CYS A 12 17.091 22.940 24.750 1.00 0.00 C ATOM 182 O CYS A 12 16.551 22.536 25.778 1.00 0.00 O ATOM 183 CB CYS A 12 19.616 22.832 24.714 1.00 0.00 C ATOM 184 SG CYS A 12 21.123 21.972 24.191 1.00 0.00 S ATOM 0 H CYS A 12 19.047 22.662 22.308 1.00 0.00 H new ATOM 0 HA CYS A 12 18.259 21.173 24.607 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.657 23.862 24.359 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.593 22.871 25.803 1.00 0.00 H new ATOM 189 N ARG A 13 16.569 23.954 24.041 1.00 0.00 N ATOM 190 CA ARG A 13 15.297 24.609 24.351 1.00 0.00 C ATOM 191 C ARG A 13 14.118 23.642 24.277 1.00 0.00 C ATOM 192 O ARG A 13 13.241 23.715 25.135 1.00 0.00 O ATOM 193 CB ARG A 13 15.132 25.792 23.388 1.00 0.00 C ATOM 194 CG ARG A 13 15.869 27.043 23.891 1.00 0.00 C ATOM 195 CD ARG A 13 16.173 28.061 22.781 1.00 0.00 C ATOM 196 NE ARG A 13 14.979 28.398 21.986 1.00 0.00 N ATOM 197 CZ ARG A 13 14.675 29.568 21.452 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.415 30.629 21.577 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 13.597 29.699 20.749 1.00 0.00 N ATOM 0 H ARG A 13 17.032 24.346 23.221 1.00 0.00 H new ATOM 0 HA ARG A 13 15.310 24.968 25.380 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.513 25.516 22.405 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.072 26.018 23.268 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.267 27.525 24.661 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.804 26.740 24.362 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.578 28.970 23.226 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.943 27.658 22.123 1.00 0.00 H new ATOM 0 HE ARG A 13 14.311 27.643 21.830 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.283 30.585 22.111 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.128 31.505 21.141 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.981 28.899 20.606 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.363 30.602 20.337 1.00 0.00 H new ATOM 213 N SER A 14 14.152 22.667 23.363 1.00 0.00 N ATOM 214 CA SER A 14 13.188 21.554 23.308 1.00 0.00 C ATOM 215 C SER A 14 13.299 20.575 24.496 1.00 0.00 C ATOM 216 O SER A 14 12.379 19.789 24.720 1.00 0.00 O ATOM 217 CB SER A 14 13.320 20.780 21.987 1.00 0.00 C ATOM 218 OG SER A 14 13.291 21.657 20.875 1.00 0.00 O ATOM 0 H SER A 14 14.858 22.625 22.628 1.00 0.00 H new ATOM 0 HA SER A 14 12.204 22.018 23.372 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.253 20.216 21.985 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.509 20.056 21.904 1.00 0.00 H new ATOM 0 HG SER A 14 14.106 22.201 20.866 1.00 0.00 H new ATOM 224 N LEU A 15 14.388 20.625 25.276 1.00 0.00 N ATOM 225 CA LEU A 15 14.565 19.921 26.562 1.00 0.00 C ATOM 226 C LEU A 15 14.390 20.845 27.791 1.00 0.00 C ATOM 227 O LEU A 15 14.372 20.359 28.927 1.00 0.00 O ATOM 228 CB LEU A 15 15.958 19.263 26.599 1.00 0.00 C ATOM 229 CG LEU A 15 16.271 18.288 25.452 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.704 17.773 25.603 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.330 17.081 25.435 1.00 0.00 C ATOM 0 H LEU A 15 15.206 21.179 25.021 1.00 0.00 H new ATOM 0 HA LEU A 15 13.781 19.166 26.623 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.711 20.051 26.596 1.00 0.00 H new ATOM 0 HB3 LEU A 15 16.061 18.728 27.543 1.00 0.00 H new ATOM 0 HG LEU A 15 16.139 18.837 24.520 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.929 17.081 24.791 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.398 18.613 25.567 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.807 17.258 26.558 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.595 16.425 24.606 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.422 16.535 26.374 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.302 17.423 25.313 1.00 0.00 H new ATOM 243 N GLY A 16 14.293 22.162 27.578 1.00 0.00 N ATOM 244 CA GLY A 16 14.202 23.205 28.602 1.00 0.00 C ATOM 245 C GLY A 16 15.535 23.810 29.078 1.00 0.00 C ATOM 246 O GLY A 16 15.501 24.626 29.995 1.00 0.00 O ATOM 0 H GLY A 16 14.275 22.548 26.634 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.579 24.011 28.215 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.686 22.791 29.468 1.00 0.00 H new ATOM 250 N LEU A 17 16.693 23.439 28.511 1.00 0.00 N ATOM 251 CA LEU A 17 18.024 23.900 28.964 1.00 0.00 C ATOM 252 C LEU A 17 18.716 24.836 27.948 1.00 0.00 C ATOM 253 O LEU A 17 18.155 25.185 26.904 1.00 0.00 O ATOM 254 CB LEU A 17 18.942 22.726 29.401 1.00 0.00 C ATOM 255 CG LEU A 17 18.427 21.278 29.445 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.579 20.380 29.893 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.303 21.007 30.454 1.00 0.00 C ATOM 0 H LEU A 17 16.737 22.803 27.715 1.00 0.00 H new ATOM 0 HA LEU A 17 17.842 24.502 29.854 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.806 22.735 28.737 1.00 0.00 H new ATOM 0 HB3 LEU A 17 19.306 22.963 30.401 1.00 0.00 H new ATOM 0 HG LEU A 17 18.040 21.085 28.444 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.239 19.345 29.933 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.403 20.465 29.185 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.918 20.689 30.882 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.014 19.957 30.404 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.653 21.239 31.460 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.442 21.632 30.216 1.00 0.00 H new ATOM 269 N LEU A 18 19.949 25.249 28.257 1.00 0.00 N ATOM 270 CA LEU A 18 20.864 25.956 27.350 1.00 0.00 C ATOM 271 C LEU A 18 21.775 24.969 26.597 1.00 0.00 C ATOM 272 O LEU A 18 22.109 23.905 27.120 1.00 0.00 O ATOM 273 CB LEU A 18 21.693 26.964 28.169 1.00 0.00 C ATOM 274 CG LEU A 18 21.044 28.353 28.308 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.636 28.334 28.904 1.00 0.00 C ATOM 276 CD2 LEU A 18 21.919 29.215 29.218 1.00 0.00 C ATOM 0 H LEU A 18 20.354 25.095 29.180 1.00 0.00 H new ATOM 0 HA LEU A 18 20.285 26.490 26.597 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.862 26.554 29.165 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.671 27.078 27.701 1.00 0.00 H new ATOM 0 HG LEU A 18 20.961 28.750 27.296 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.254 29.353 28.966 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.980 27.738 28.269 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.669 27.897 29.902 1.00 0.00 H new ATOM 0 HD21 LEU A 18 21.470 30.203 29.325 1.00 0.00 H new ATOM 0 HD22 LEU A 18 21.999 28.745 30.198 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.913 29.313 28.781 1.00 0.00 H new ATOM 288 N GLY A 19 22.205 25.329 25.386 1.00 0.00 N ATOM 289 CA GLY A 19 23.216 24.602 24.604 1.00 0.00 C ATOM 290 C GLY A 19 24.634 25.128 24.834 1.00 0.00 C ATOM 291 O GLY A 19 24.821 26.325 25.062 1.00 0.00 O ATOM 0 H GLY A 19 21.852 26.157 24.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.179 23.544 24.865 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.973 24.678 23.544 1.00 0.00 H new ATOM 295 N LYS A 20 25.630 24.232 24.794 1.00 0.00 N ATOM 296 CA LYS A 20 27.021 24.509 25.170 1.00 0.00 C ATOM 297 C LYS A 20 28.021 23.633 24.394 1.00 0.00 C ATOM 298 O LYS A 20 27.977 22.401 24.476 1.00 0.00 O ATOM 299 CB LYS A 20 27.122 24.285 26.693 1.00 0.00 C ATOM 300 CG LYS A 20 28.130 25.210 27.361 1.00 0.00 C ATOM 301 CD LYS A 20 27.603 26.655 27.467 1.00 0.00 C ATOM 302 CE LYS A 20 28.757 27.649 27.337 1.00 0.00 C ATOM 303 NZ LYS A 20 28.315 29.051 27.536 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.485 23.269 24.491 1.00 0.00 H new ATOM 0 HA LYS A 20 27.285 25.535 24.912 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.141 24.438 27.144 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.403 23.250 26.885 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.362 24.834 28.358 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.060 25.204 26.793 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.865 26.839 26.686 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.098 26.796 28.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.528 27.406 28.068 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.211 27.549 26.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.130 29.689 27.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.598 29.294 26.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.906 29.154 28.487 1.00 0.00 H new ATOM 317 N CYS A 21 28.918 24.244 23.626 1.00 0.00 N ATOM 318 CA CYS A 21 29.848 23.522 22.752 1.00 0.00 C ATOM 319 C CYS A 21 31.140 23.054 23.432 1.00 0.00 C ATOM 320 O CYS A 21 31.764 23.787 24.198 1.00 0.00 O ATOM 321 CB CYS A 21 30.216 24.369 21.534 1.00 0.00 C ATOM 322 SG CYS A 21 28.900 24.518 20.313 1.00 0.00 S ATOM 0 H CYS A 21 29.024 25.258 23.589 1.00 0.00 H new ATOM 0 HA CYS A 21 29.304 22.624 22.458 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.498 25.366 21.871 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.093 23.934 21.055 1.00 0.00 H new ATOM 327 N ILE A 22 31.588 21.859 23.038 1.00 0.00 N ATOM 328 CA ILE A 22 32.924 21.319 23.336 1.00 0.00 C ATOM 329 C ILE A 22 33.935 21.919 22.333 1.00 0.00 C ATOM 330 O ILE A 22 35.057 22.284 22.694 1.00 0.00 O ATOM 331 CB ILE A 22 32.882 19.770 23.300 1.00 0.00 C ATOM 332 CG1 ILE A 22 31.888 19.231 24.359 1.00 0.00 C ATOM 333 CG2 ILE A 22 34.284 19.176 23.517 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.717 17.707 24.361 1.00 0.00 C ATOM 0 H ILE A 22 31.017 21.219 22.486 1.00 0.00 H new ATOM 0 HA ILE A 22 33.246 21.599 24.339 1.00 0.00 H new ATOM 0 HB ILE A 22 32.536 19.461 22.313 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.224 19.546 25.347 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.915 19.692 24.191 1.00 0.00 H new ATOM 0 HG21 ILE A 22 34.227 18.088 23.487 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.953 19.526 22.731 1.00 0.00 H new ATOM 0 HG23 ILE A 22 34.667 19.493 24.487 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.003 17.422 25.134 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.348 17.381 23.389 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.678 17.233 24.562 1.00 0.00 H new ATOM 346 N GLY A 23 33.511 22.100 21.076 1.00 0.00 N ATOM 347 CA GLY A 23 34.237 22.848 20.039 1.00 0.00 C ATOM 348 C GLY A 23 33.708 22.573 18.632 1.00 0.00 C ATOM 349 O GLY A 23 33.388 23.497 17.884 1.00 0.00 O ATOM 0 H GLY A 23 32.626 21.719 20.741 1.00 0.00 H new ATOM 0 HA2 GLY A 23 34.163 23.915 20.248 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.294 22.587 20.082 1.00 0.00 H new ATOM 353 N GLU A 24 33.538 21.289 18.320 1.00 0.00 N ATOM 354 CA GLU A 24 32.844 20.754 17.143 1.00 0.00 C ATOM 355 C GLU A 24 31.546 20.043 17.562 1.00 0.00 C ATOM 356 O GLU A 24 30.502 20.219 16.928 1.00 0.00 O ATOM 357 CB GLU A 24 33.755 19.782 16.372 1.00 0.00 C ATOM 358 CG GLU A 24 35.030 20.433 15.806 1.00 0.00 C ATOM 359 CD GLU A 24 36.167 20.649 16.814 1.00 0.00 C ATOM 360 OE1 GLU A 24 36.893 21.667 16.684 1.00 0.00 O ATOM 361 OE2 GLU A 24 36.412 19.777 17.682 1.00 0.00 O1- ATOM 0 H GLU A 24 33.902 20.547 18.917 1.00 0.00 H new ATOM 0 HA GLU A 24 32.591 21.587 16.487 1.00 0.00 H new ATOM 0 HB2 GLU A 24 34.040 18.965 17.035 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.188 19.343 15.551 1.00 0.00 H new ATOM 0 HG2 GLU A 24 35.403 19.812 14.992 1.00 0.00 H new ATOM 0 HG3 GLU A 24 34.763 21.398 15.374 1.00 0.00 H new ATOM 368 N ALA A 25 31.589 19.280 18.661 1.00 0.00 N ATOM 369 CA ALA A 25 30.415 18.710 19.332 1.00 0.00 C ATOM 370 C ALA A 25 29.739 19.715 20.294 1.00 0.00 C ATOM 371 O ALA A 25 30.347 20.703 20.724 1.00 0.00 O ATOM 372 CB ALA A 25 30.856 17.438 20.066 1.00 0.00 C ATOM 0 H ALA A 25 32.466 19.035 19.121 1.00 0.00 H new ATOM 0 HA ALA A 25 29.659 18.468 18.585 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.999 16.995 20.574 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.260 16.725 19.348 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.622 17.688 20.799 1.00 0.00 H new ATOM 378 N CYS A 26 28.493 19.430 20.682 1.00 0.00 N ATOM 379 CA CYS A 26 27.691 20.222 21.623 1.00 0.00 C ATOM 380 C CYS A 26 26.870 19.325 22.572 1.00 0.00 C ATOM 381 O CYS A 26 26.512 18.203 22.210 1.00 0.00 O ATOM 382 CB CYS A 26 26.818 21.202 20.822 1.00 0.00 C ATOM 383 SG CYS A 26 25.929 22.444 21.800 1.00 0.00 S ATOM 0 H CYS A 26 27.995 18.610 20.337 1.00 0.00 H new ATOM 0 HA CYS A 26 28.350 20.797 22.273 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.452 21.719 20.102 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.090 20.627 20.250 1.00 0.00 H new ATOM 388 N LYS A 27 26.599 19.801 23.795 1.00 0.00 N ATOM 389 CA LYS A 27 25.830 19.076 24.824 1.00 0.00 C ATOM 390 C LYS A 27 25.176 20.073 25.795 1.00 0.00 C ATOM 391 O LYS A 27 25.811 21.063 26.168 1.00 0.00 O ATOM 392 CB LYS A 27 26.765 18.081 25.551 1.00 0.00 C ATOM 393 CG LYS A 27 26.102 16.747 25.934 1.00 0.00 C ATOM 394 CD LYS A 27 25.883 15.821 24.722 1.00 0.00 C ATOM 395 CE LYS A 27 25.284 14.483 25.174 1.00 0.00 C ATOM 396 NZ LYS A 27 25.233 13.493 24.072 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.914 20.720 24.106 1.00 0.00 H new ATOM 0 HA LYS A 27 25.025 18.506 24.360 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.624 17.875 24.912 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.147 18.555 26.455 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.723 16.235 26.669 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.143 16.947 26.411 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.217 16.301 24.005 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.831 15.649 24.212 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.877 14.080 25.995 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.278 14.649 25.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.822 12.604 24.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.646 13.865 23.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.196 13.314 23.721 1.00 0.00 H new ATOM 410 N CYS A 28 23.920 19.859 26.178 1.00 0.00 N ATOM 411 CA CYS A 28 23.134 20.845 26.931 1.00 0.00 C ATOM 412 C CYS A 28 23.545 20.975 28.415 1.00 0.00 C ATOM 413 O CYS A 28 24.198 20.085 28.967 1.00 0.00 O ATOM 414 CB CYS A 28 21.645 20.492 26.796 1.00 0.00 C ATOM 415 SG CYS A 28 21.027 20.174 25.122 1.00 0.00 S ATOM 0 H CYS A 28 23.413 18.997 25.977 1.00 0.00 H new ATOM 0 HA CYS A 28 23.336 21.825 26.499 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.449 19.608 27.404 1.00 0.00 H new ATOM 0 HB3 CYS A 28 21.063 21.308 27.223 1.00 0.00 H new ATOM 420 N VAL A 29 23.171 22.093 29.059 1.00 0.00 N ATOM 421 CA VAL A 29 23.595 22.466 30.425 1.00 0.00 C ATOM 422 C VAL A 29 22.468 23.082 31.281 1.00 0.00 C ATOM 423 O VAL A 29 21.660 23.867 30.774 1.00 0.00 O ATOM 424 CB VAL A 29 24.810 23.420 30.406 1.00 0.00 C ATOM 425 CG1 VAL A 29 26.058 22.733 29.847 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.564 24.721 29.630 1.00 0.00 C ATOM 0 H VAL A 29 22.549 22.782 28.636 1.00 0.00 H new ATOM 0 HA VAL A 29 23.879 21.525 30.895 1.00 0.00 H new ATOM 0 HB VAL A 29 24.970 23.686 31.451 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.892 23.435 29.849 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.307 21.872 30.466 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.865 22.402 28.826 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.462 25.339 29.661 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.321 24.486 28.594 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.734 25.264 30.083 1.00 0.00 H new ATOM 436 N PRO A 30 22.433 22.805 32.604 1.00 0.00 N ATOM 437 CA PRO A 30 21.366 23.227 33.534 1.00 0.00 C ATOM 438 C PRO A 30 21.413 24.706 33.972 1.00 0.00 C ATOM 439 O PRO A 30 20.727 25.104 34.915 1.00 0.00 O ATOM 440 CB PRO A 30 21.542 22.315 34.746 1.00 0.00 C ATOM 441 CG PRO A 30 23.050 22.125 34.805 1.00 0.00 C ATOM 442 CD PRO A 30 23.402 21.984 33.329 1.00 0.00 C ATOM 0 HA PRO A 30 20.400 23.143 33.036 1.00 0.00 H new ATOM 0 HB2 PRO A 30 21.156 22.773 35.657 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.019 21.367 34.619 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.552 22.976 35.266 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.329 21.241 35.379 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.421 22.321 33.137 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.346 20.943 33.012 1.00 0.00 H new ATOM 450 N TYR A 31 22.264 25.504 33.328 1.00 0.00 N ATOM 451 CA TYR A 31 22.612 26.887 33.698 1.00 0.00 C ATOM 452 C TYR A 31 21.403 27.832 33.738 1.00 0.00 C ATOM 453 O TYR A 31 21.426 28.768 34.573 1.00 0.00 O ATOM 454 CB TYR A 31 23.696 27.432 32.748 1.00 0.00 C ATOM 455 CG TYR A 31 25.049 26.728 32.673 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.410 25.649 33.513 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.978 27.198 31.725 1.00 0.00 C ATOM 458 CE1 TYR A 31 26.664 25.019 33.364 1.00 0.00 C ATOM 459 CE2 TYR A 31 27.234 26.578 31.579 1.00 0.00 C ATOM 460 CZ TYR A 31 27.576 25.475 32.386 1.00 0.00 C ATOM 461 OH TYR A 31 28.771 24.853 32.196 1.00 0.00 O ATOM 462 OXT TYR A 31 20.443 27.657 32.956 1.00 0.00 O1- ATOM 0 H TYR A 31 22.757 25.193 32.491 1.00 0.00 H new ATOM 0 HA TYR A 31 23.000 26.850 34.716 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.275 27.441 31.742 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.882 28.470 33.025 1.00 0.00 H new ATOM 0 HD1 TYR A 31 24.723 25.306 34.272 1.00 0.00 H new ATOM 0 HD2 TYR A 31 25.724 28.044 31.103 1.00 0.00 H new ATOM 0 HE1 TYR A 31 26.927 24.186 33.999 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.936 26.949 30.847 1.00 0.00 H new ATOM 0 HH TYR A 31 29.265 25.305 31.481 1.00 0.00 H new TER 472 TYR A 31