USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.156 29.549 16.002 1.00 0.00 N ATOM 2 CA ALA A 1 12.599 28.780 17.182 1.00 0.00 C ATOM 3 C ALA A 1 14.105 28.946 17.392 1.00 0.00 C ATOM 4 O ALA A 1 14.903 28.401 16.628 1.00 0.00 O ATOM 5 CB ALA A 1 12.231 27.298 17.048 1.00 0.00 C ATOM 0 H1 ALA A 1 11.131 29.426 15.872 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.369 30.557 16.145 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.655 29.206 15.157 1.00 0.00 H new ATOM 0 HA ALA A 1 12.080 29.174 18.056 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.570 26.758 17.932 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.150 27.199 16.955 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.711 26.882 16.162 1.00 0.00 H new ATOM 13 N PHE A 2 14.521 29.702 18.410 1.00 0.00 N ATOM 14 CA PHE A 2 15.942 29.948 18.699 1.00 0.00 C ATOM 15 C PHE A 2 16.638 28.714 19.300 1.00 0.00 C ATOM 16 O PHE A 2 16.086 28.072 20.192 1.00 0.00 O ATOM 17 CB PHE A 2 16.060 31.152 19.648 1.00 0.00 C ATOM 18 CG PHE A 2 15.284 32.383 19.207 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.285 32.927 20.038 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.530 32.961 17.946 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.536 34.039 19.610 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.775 34.066 17.515 1.00 0.00 C ATOM 23 CZ PHE A 2 13.779 34.607 18.347 1.00 0.00 C ATOM 0 H PHE A 2 13.884 30.163 19.060 1.00 0.00 H new ATOM 0 HA PHE A 2 16.449 30.164 17.758 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.712 30.854 20.637 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.112 31.418 19.747 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.093 32.489 21.007 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.301 32.554 17.308 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.774 34.456 20.252 1.00 0.00 H new ATOM 0 HE2 PHE A 2 14.960 34.500 16.543 1.00 0.00 H new ATOM 0 HZ PHE A 2 13.201 35.458 18.016 1.00 0.00 H new ATOM 33 N CYS A 3 17.879 28.413 18.899 1.00 0.00 N ATOM 34 CA CYS A 3 18.682 27.336 19.505 1.00 0.00 C ATOM 35 C CYS A 3 19.236 27.632 20.914 1.00 0.00 C ATOM 36 O CYS A 3 19.968 26.819 21.482 1.00 0.00 O ATOM 37 CB CYS A 3 19.803 26.944 18.537 1.00 0.00 C ATOM 38 SG CYS A 3 20.954 28.290 18.151 1.00 0.00 S ATOM 0 H CYS A 3 18.358 28.907 18.146 1.00 0.00 H new ATOM 0 HA CYS A 3 17.999 26.502 19.667 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.364 26.113 18.965 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.358 26.584 17.609 1.00 0.00 H new ATOM 43 N ASN A 4 18.868 28.779 21.478 1.00 0.00 N ATOM 44 CA ASN A 4 19.228 29.302 22.803 1.00 0.00 C ATOM 45 C ASN A 4 20.706 29.072 23.190 1.00 0.00 C ATOM 46 O ASN A 4 21.017 28.324 24.126 1.00 0.00 O ATOM 47 CB ASN A 4 18.219 28.833 23.853 1.00 0.00 C ATOM 48 CG ASN A 4 16.855 29.446 23.602 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.695 30.647 23.439 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.844 28.633 23.532 1.00 0.00 N ATOM 0 H ASN A 4 18.257 29.427 20.980 1.00 0.00 H new ATOM 0 HA ASN A 4 19.158 30.389 22.756 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.144 27.746 23.831 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.569 29.108 24.848 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.910 28.996 23.340 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.984 27.632 23.669 1.00 0.00 H new ATOM 57 N LEU A 5 21.627 29.690 22.441 1.00 0.00 N ATOM 58 CA LEU A 5 23.077 29.492 22.590 1.00 0.00 C ATOM 59 C LEU A 5 23.598 29.852 23.996 1.00 0.00 C ATOM 60 O LEU A 5 24.437 29.133 24.542 1.00 0.00 O ATOM 61 CB LEU A 5 23.801 30.287 21.484 1.00 0.00 C ATOM 62 CG LEU A 5 25.343 30.236 21.531 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.883 28.814 21.374 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.915 31.090 20.399 1.00 0.00 C ATOM 0 H LEU A 5 21.384 30.351 21.703 1.00 0.00 H new ATOM 0 HA LEU A 5 23.292 28.429 22.478 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.472 29.911 20.515 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.487 31.329 21.545 1.00 0.00 H new ATOM 0 HG LEU A 5 25.647 30.614 22.507 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.972 28.832 21.414 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.501 28.188 22.181 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.562 28.407 20.415 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.004 31.055 20.431 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.568 30.704 19.441 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.582 32.121 20.517 1.00 0.00 H new ATOM 76 N ARG A 6 23.072 30.904 24.634 1.00 0.00 N ATOM 77 CA ARG A 6 23.513 31.302 25.988 1.00 0.00 C ATOM 78 C ARG A 6 23.051 30.339 27.077 1.00 0.00 C ATOM 79 O ARG A 6 23.684 30.304 28.132 1.00 0.00 O ATOM 80 CB ARG A 6 23.096 32.743 26.309 1.00 0.00 C ATOM 81 CG ARG A 6 23.642 33.705 25.252 1.00 0.00 C ATOM 82 CD ARG A 6 23.595 35.159 25.710 1.00 0.00 C ATOM 83 NE ARG A 6 24.238 35.986 24.687 1.00 0.00 N ATOM 84 CZ ARG A 6 24.022 37.244 24.383 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.224 38.031 25.041 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 24.635 37.723 23.348 1.00 0.00 N ATOM 0 H ARG A 6 22.342 31.498 24.241 1.00 0.00 H new ATOM 0 HA ARG A 6 24.602 31.254 25.979 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.009 32.814 26.347 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.469 33.025 27.294 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.671 33.434 25.015 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.065 33.597 24.334 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.563 35.476 25.861 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.106 35.272 26.666 1.00 0.00 H new ATOM 0 HE ARG A 6 24.955 35.518 24.132 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.716 37.680 25.853 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.106 39.000 24.746 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.258 37.127 22.803 1.00 0.00 H new ATOM 0 HH22 ARG A 6 24.495 38.696 23.077 1.00 0.00 H new ATOM 100 N ARG A 7 21.999 29.543 26.826 1.00 0.00 N ATOM 101 CA ARG A 7 21.572 28.406 27.674 1.00 0.00 C ATOM 102 C ARG A 7 22.368 27.127 27.363 1.00 0.00 C ATOM 103 O ARG A 7 22.604 26.321 28.262 1.00 0.00 O ATOM 104 CB ARG A 7 20.060 28.141 27.538 1.00 0.00 C ATOM 105 CG ARG A 7 19.210 29.406 27.705 1.00 0.00 C ATOM 106 CD ARG A 7 17.708 29.113 27.745 1.00 0.00 C ATOM 107 NE ARG A 7 16.917 30.339 27.516 1.00 0.00 N ATOM 108 CZ ARG A 7 15.600 30.438 27.586 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.827 29.456 27.944 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.991 31.544 27.288 1.00 0.00 N ATOM 0 H ARG A 7 21.403 29.671 26.008 1.00 0.00 H new ATOM 0 HA ARG A 7 21.782 28.688 28.706 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.861 27.703 26.560 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.757 27.406 28.284 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.501 29.914 28.624 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.420 30.090 26.883 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.460 28.370 26.987 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.445 28.683 28.711 1.00 0.00 H new ATOM 0 HE ARG A 7 17.434 31.187 27.283 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.231 28.552 28.189 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.816 29.590 27.980 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.529 32.359 26.993 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.974 31.599 27.349 1.00 0.00 H new ATOM 124 N CYS A 8 22.835 26.983 26.123 1.00 0.00 N ATOM 125 CA CYS A 8 23.668 25.869 25.662 1.00 0.00 C ATOM 126 C CYS A 8 25.057 25.890 26.317 1.00 0.00 C ATOM 127 O CYS A 8 25.515 24.879 26.846 1.00 0.00 O ATOM 128 CB CYS A 8 23.777 25.950 24.132 1.00 0.00 C ATOM 129 SG CYS A 8 24.761 24.648 23.358 1.00 0.00 S ATOM 0 H CYS A 8 22.638 27.660 25.386 1.00 0.00 H new ATOM 0 HA CYS A 8 23.204 24.927 25.953 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.772 25.922 23.711 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.208 26.915 23.866 1.00 0.00 H new ATOM 134 N GLU A 9 25.696 27.064 26.369 1.00 0.00 N ATOM 135 CA GLU A 9 27.000 27.259 27.018 1.00 0.00 C ATOM 136 C GLU A 9 27.034 26.757 28.472 1.00 0.00 C ATOM 137 O GLU A 9 28.028 26.157 28.880 1.00 0.00 O ATOM 138 CB GLU A 9 27.363 28.754 26.969 1.00 0.00 C ATOM 139 CG GLU A 9 27.886 29.195 25.593 1.00 0.00 C ATOM 140 CD GLU A 9 29.396 28.963 25.426 1.00 0.00 C ATOM 141 OE1 GLU A 9 30.060 29.838 24.817 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.937 27.936 25.900 1.00 0.00 O1- ATOM 0 H GLU A 9 25.318 27.917 25.957 1.00 0.00 H new ATOM 0 HA GLU A 9 27.731 26.664 26.470 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.484 29.345 27.225 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.120 28.964 27.725 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.351 28.650 24.815 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.668 30.253 25.449 1.00 0.00 H new ATOM 149 N LEU A 10 25.945 26.930 29.231 1.00 0.00 N ATOM 150 CA LEU A 10 25.795 26.475 30.612 1.00 0.00 C ATOM 151 C LEU A 10 25.866 24.949 30.706 1.00 0.00 C ATOM 152 O LEU A 10 26.572 24.370 31.531 1.00 0.00 O ATOM 153 CB LEU A 10 24.435 26.927 31.146 1.00 0.00 C ATOM 154 CG LEU A 10 23.968 28.309 30.740 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.727 28.642 31.544 1.00 0.00 C ATOM 156 CD2 LEU A 10 24.987 29.425 30.993 1.00 0.00 C ATOM 0 H LEU A 10 25.114 27.409 28.884 1.00 0.00 H new ATOM 0 HA LEU A 10 26.608 26.903 31.199 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.685 26.206 30.821 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.466 26.885 32.235 1.00 0.00 H new ATOM 0 HG LEU A 10 23.795 28.270 29.664 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.371 29.635 31.269 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.950 27.907 31.335 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.967 28.624 32.607 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.569 30.379 30.673 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.221 29.470 32.057 1.00 0.00 H new ATOM 0 HD23 LEU A 10 25.898 29.221 30.430 1.00 0.00 H new ATOM 168 N SER A 11 25.101 24.318 29.825 1.00 0.00 N ATOM 169 CA SER A 11 24.866 22.885 29.757 1.00 0.00 C ATOM 170 C SER A 11 26.135 22.127 29.353 1.00 0.00 C ATOM 171 O SER A 11 26.447 21.069 29.904 1.00 0.00 O ATOM 172 CB SER A 11 23.729 22.725 28.754 1.00 0.00 C ATOM 173 OG SER A 11 23.258 21.397 28.682 1.00 0.00 O ATOM 0 H SER A 11 24.599 24.825 29.096 1.00 0.00 H new ATOM 0 HA SER A 11 24.596 22.458 30.723 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.907 23.385 29.032 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.071 23.040 27.768 1.00 0.00 H new ATOM 0 HG SER A 11 22.530 21.343 28.029 1.00 0.00 H new ATOM 179 N CYS A 12 26.944 22.731 28.480 1.00 0.00 N ATOM 180 CA CYS A 12 28.273 22.239 28.123 1.00 0.00 C ATOM 181 C CYS A 12 29.319 22.515 29.220 1.00 0.00 C ATOM 182 O CYS A 12 30.189 21.673 29.474 1.00 0.00 O ATOM 183 CB CYS A 12 28.646 22.847 26.768 1.00 0.00 C ATOM 184 SG CYS A 12 27.413 22.511 25.485 1.00 0.00 S ATOM 0 H CYS A 12 26.688 23.590 27.994 1.00 0.00 H new ATOM 0 HA CYS A 12 28.257 21.152 28.038 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.764 23.925 26.879 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.611 22.452 26.451 1.00 0.00 H new ATOM 189 N ARG A 13 29.193 23.626 29.965 1.00 0.00 N ATOM 190 CA ARG A 13 30.064 23.931 31.115 1.00 0.00 C ATOM 191 C ARG A 13 29.933 22.922 32.261 1.00 0.00 C ATOM 192 O ARG A 13 30.894 22.726 33.004 1.00 0.00 O ATOM 193 CB ARG A 13 29.818 25.378 31.590 1.00 0.00 C ATOM 194 CG ARG A 13 30.935 25.964 32.473 1.00 0.00 C ATOM 195 CD ARG A 13 32.344 25.799 31.886 1.00 0.00 C ATOM 196 NE ARG A 13 32.419 26.270 30.492 1.00 0.00 N ATOM 197 CZ ARG A 13 33.380 26.034 29.627 1.00 0.00 C ATOM 198 NH1 ARG A 13 34.440 25.333 29.896 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 33.289 26.507 28.426 1.00 0.00 N ATOM 0 H ARG A 13 28.485 24.338 29.788 1.00 0.00 H new ATOM 0 HA ARG A 13 31.096 23.841 30.775 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.692 26.017 30.716 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.881 25.409 32.145 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.740 27.025 32.632 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.901 25.484 33.451 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.058 26.354 32.495 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.635 24.749 31.930 1.00 0.00 H new ATOM 0 HE ARG A 13 31.641 26.841 30.163 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.562 24.929 30.825 1.00 0.00 H new ATOM 0 HH12 ARG A 13 35.150 25.187 29.179 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.475 27.059 28.156 1.00 0.00 H new ATOM 0 HH22 ARG A 13 34.031 26.328 27.750 1.00 0.00 H new ATOM 213 N SER A 14 28.798 22.222 32.360 1.00 0.00 N ATOM 214 CA SER A 14 28.618 21.073 33.261 1.00 0.00 C ATOM 215 C SER A 14 29.515 19.877 32.909 1.00 0.00 C ATOM 216 O SER A 14 29.975 19.179 33.817 1.00 0.00 O ATOM 217 CB SER A 14 27.156 20.621 33.253 1.00 0.00 C ATOM 218 OG SER A 14 26.317 21.644 33.752 1.00 0.00 O ATOM 0 H SER A 14 27.966 22.438 31.811 1.00 0.00 H new ATOM 0 HA SER A 14 28.910 21.416 34.253 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.856 20.360 32.238 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.044 19.723 33.860 1.00 0.00 H new ATOM 0 HG SER A 14 25.386 21.339 33.738 1.00 0.00 H new ATOM 224 N LEU A 15 29.805 19.656 31.618 1.00 0.00 N ATOM 225 CA LEU A 15 30.821 18.691 31.167 1.00 0.00 C ATOM 226 C LEU A 15 32.236 19.243 31.396 1.00 0.00 C ATOM 227 O LEU A 15 33.136 18.505 31.803 1.00 0.00 O ATOM 228 CB LEU A 15 30.663 18.368 29.665 1.00 0.00 C ATOM 229 CG LEU A 15 29.253 18.055 29.149 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.311 17.698 27.666 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.619 16.891 29.910 1.00 0.00 C ATOM 0 H LEU A 15 29.339 20.144 30.853 1.00 0.00 H new ATOM 0 HA LEU A 15 30.676 17.782 31.750 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.048 19.215 29.097 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.301 17.515 29.436 1.00 0.00 H new ATOM 0 HG LEU A 15 28.643 18.945 29.303 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.306 17.477 27.305 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.721 18.538 27.105 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.947 16.824 27.527 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.621 16.699 29.516 1.00 0.00 H new ATOM 0 HD22 LEU A 15 29.234 15.999 29.789 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.549 17.143 30.968 1.00 0.00 H new ATOM 243 N GLY A 16 32.410 20.542 31.132 1.00 0.00 N ATOM 244 CA GLY A 16 33.674 21.278 31.211 1.00 0.00 C ATOM 245 C GLY A 16 34.157 21.875 29.883 1.00 0.00 C ATOM 246 O GLY A 16 35.350 22.138 29.742 1.00 0.00 O ATOM 0 H GLY A 16 31.634 21.137 30.843 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.564 22.084 31.936 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.444 20.608 31.593 1.00 0.00 H new ATOM 250 N LEU A 17 33.268 22.051 28.900 1.00 0.00 N ATOM 251 CA LEU A 17 33.599 22.477 27.531 1.00 0.00 C ATOM 252 C LEU A 17 32.574 23.480 26.973 1.00 0.00 C ATOM 253 O LEU A 17 31.530 23.713 27.579 1.00 0.00 O ATOM 254 CB LEU A 17 33.797 21.251 26.610 1.00 0.00 C ATOM 255 CG LEU A 17 32.838 20.062 26.838 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.320 19.476 25.533 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.555 18.918 27.553 1.00 0.00 C ATOM 0 H LEU A 17 32.269 21.897 29.036 1.00 0.00 H new ATOM 0 HA LEU A 17 34.548 23.013 27.566 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.694 21.580 25.576 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.820 20.894 26.731 1.00 0.00 H new ATOM 0 HG LEU A 17 32.014 20.462 27.429 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.650 18.643 25.748 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.779 20.243 24.979 1.00 0.00 H new ATOM 0 HD13 LEU A 17 33.159 19.121 24.935 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.861 18.091 27.703 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.396 18.580 26.947 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.921 19.265 28.519 1.00 0.00 H new ATOM 269 N LEU A 18 32.891 24.106 25.835 1.00 0.00 N ATOM 270 CA LEU A 18 32.047 25.138 25.223 1.00 0.00 C ATOM 271 C LEU A 18 30.815 24.553 24.523 1.00 0.00 C ATOM 272 O LEU A 18 30.828 23.414 24.045 1.00 0.00 O ATOM 273 CB LEU A 18 32.883 26.046 24.298 1.00 0.00 C ATOM 274 CG LEU A 18 33.281 25.467 22.925 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.244 25.766 21.836 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.597 26.092 22.460 1.00 0.00 C ATOM 0 H LEU A 18 33.744 23.911 25.310 1.00 0.00 H new ATOM 0 HA LEU A 18 31.653 25.761 26.026 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.323 26.966 24.129 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.795 26.321 24.827 1.00 0.00 H new ATOM 0 HG LEU A 18 33.362 24.389 23.062 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.575 25.336 20.891 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.285 25.331 22.117 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.134 26.845 21.725 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.873 25.679 21.490 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.477 27.172 22.374 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.381 25.871 23.185 1.00 0.00 H new ATOM 288 N GLY A 19 29.768 25.373 24.422 1.00 0.00 N ATOM 289 CA GLY A 19 28.577 25.093 23.619 1.00 0.00 C ATOM 290 C GLY A 19 28.586 25.821 22.270 1.00 0.00 C ATOM 291 O GLY A 19 28.913 27.009 22.198 1.00 0.00 O ATOM 0 H GLY A 19 29.723 26.269 24.907 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.505 24.019 23.447 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.689 25.387 24.179 1.00 0.00 H new ATOM 295 N LYS A 20 28.213 25.103 21.204 1.00 0.00 N ATOM 296 CA LYS A 20 28.092 25.584 19.819 1.00 0.00 C ATOM 297 C LYS A 20 26.664 25.334 19.319 1.00 0.00 C ATOM 298 O LYS A 20 26.144 24.226 19.446 1.00 0.00 O ATOM 299 CB LYS A 20 29.141 24.854 18.947 1.00 0.00 C ATOM 300 CG LYS A 20 29.153 25.303 17.470 1.00 0.00 C ATOM 301 CD LYS A 20 29.968 24.376 16.546 1.00 0.00 C ATOM 302 CE LYS A 20 31.490 24.378 16.760 1.00 0.00 C ATOM 303 NZ LYS A 20 32.154 25.554 16.147 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.974 24.115 21.287 1.00 0.00 H new ATOM 0 HA LYS A 20 28.282 26.656 19.761 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.130 25.018 19.374 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.950 23.782 18.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.127 25.352 17.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.562 26.312 17.410 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.604 23.357 16.675 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.766 24.658 15.513 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.702 24.363 17.829 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.913 23.466 16.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.178 25.505 16.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.977 25.557 15.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.773 26.426 16.567 1.00 0.00 H new ATOM 317 N CYS A 21 26.028 26.346 18.727 1.00 0.00 N ATOM 318 CA CYS A 21 24.775 26.158 17.992 1.00 0.00 C ATOM 319 C CYS A 21 25.098 25.894 16.515 1.00 0.00 C ATOM 320 O CYS A 21 25.741 26.716 15.847 1.00 0.00 O ATOM 321 CB CYS A 21 23.837 27.354 18.192 1.00 0.00 C ATOM 322 SG CYS A 21 22.408 27.367 17.077 1.00 0.00 S ATOM 0 H CYS A 21 26.362 27.310 18.742 1.00 0.00 H new ATOM 0 HA CYS A 21 24.241 25.291 18.381 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.481 27.355 19.222 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.404 28.274 18.050 1.00 0.00 H new ATOM 327 N ILE A 22 24.666 24.736 16.019 1.00 0.00 N ATOM 328 CA ILE A 22 24.900 24.251 14.662 1.00 0.00 C ATOM 329 C ILE A 22 23.710 23.391 14.210 1.00 0.00 C ATOM 330 O ILE A 22 23.203 22.567 14.971 1.00 0.00 O ATOM 331 CB ILE A 22 26.257 23.515 14.623 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.593 23.102 13.178 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.338 22.316 15.590 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.038 22.623 13.054 1.00 0.00 C ATOM 0 H ILE A 22 24.119 24.082 16.578 1.00 0.00 H new ATOM 0 HA ILE A 22 24.966 25.073 13.950 1.00 0.00 H new ATOM 0 HB ILE A 22 27.010 24.219 14.977 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.917 22.309 12.859 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.430 23.948 12.510 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.319 21.848 15.508 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.185 22.662 16.612 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.567 21.589 15.334 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.240 22.340 12.021 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.714 23.426 13.349 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.193 21.761 13.703 1.00 0.00 H new ATOM 346 N GLY A 23 23.224 23.614 12.989 1.00 0.00 N ATOM 347 CA GLY A 23 22.046 22.938 12.443 1.00 0.00 C ATOM 348 C GLY A 23 20.780 23.104 13.296 1.00 0.00 C ATOM 349 O GLY A 23 20.052 22.130 13.494 1.00 0.00 O ATOM 0 H GLY A 23 23.644 24.280 12.341 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.850 23.323 11.442 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.265 21.875 12.339 1.00 0.00 H new ATOM 353 N GLU A 24 20.543 24.308 13.832 1.00 0.00 N ATOM 354 CA GLU A 24 19.404 24.651 14.706 1.00 0.00 C ATOM 355 C GLU A 24 19.343 23.865 16.044 1.00 0.00 C ATOM 356 O GLU A 24 18.279 23.761 16.665 1.00 0.00 O ATOM 357 CB GLU A 24 18.060 24.606 13.937 1.00 0.00 C ATOM 358 CG GLU A 24 18.060 24.959 12.434 1.00 0.00 C ATOM 359 CD GLU A 24 18.701 26.299 12.037 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.678 27.272 12.836 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.171 26.392 10.875 1.00 0.00 O1- ATOM 0 H GLU A 24 21.160 25.103 13.665 1.00 0.00 H new ATOM 0 HA GLU A 24 19.586 25.682 15.011 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.652 23.601 14.042 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.369 25.285 14.437 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.577 24.163 11.898 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.027 24.960 12.085 1.00 0.00 H new ATOM 368 N GLU A 25 20.469 23.310 16.515 1.00 0.00 N ATOM 369 CA GLU A 25 20.565 22.569 17.785 1.00 0.00 C ATOM 370 C GLU A 25 21.887 22.827 18.539 1.00 0.00 C ATOM 371 O GLU A 25 22.977 22.856 17.957 1.00 0.00 O ATOM 372 CB GLU A 25 20.327 21.062 17.540 1.00 0.00 C ATOM 373 CG GLU A 25 20.592 20.198 18.788 1.00 0.00 C ATOM 374 CD GLU A 25 19.898 18.831 18.802 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.832 18.217 19.897 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.433 18.336 17.746 1.00 0.00 O1- ATOM 0 H GLU A 25 21.357 23.364 16.016 1.00 0.00 H new ATOM 0 HA GLU A 25 19.780 22.945 18.441 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.298 20.911 17.213 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.972 20.725 16.729 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.667 20.042 18.879 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.275 20.756 19.669 1.00 0.00 H new ATOM 383 N CYS A 26 21.787 22.965 19.864 1.00 0.00 N ATOM 384 CA CYS A 26 22.913 22.996 20.797 1.00 0.00 C ATOM 385 C CYS A 26 23.698 21.673 20.819 1.00 0.00 C ATOM 386 O CYS A 26 23.118 20.605 21.051 1.00 0.00 O ATOM 387 CB CYS A 26 22.353 23.271 22.198 1.00 0.00 C ATOM 388 SG CYS A 26 23.530 23.055 23.560 1.00 0.00 S ATOM 0 H CYS A 26 20.886 23.062 20.332 1.00 0.00 H new ATOM 0 HA CYS A 26 23.606 23.774 20.476 1.00 0.00 H new ATOM 0 HB2 CYS A 26 21.974 24.293 22.226 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.502 22.611 22.367 1.00 0.00 H new ATOM 393 N LYS A 27 25.027 21.757 20.669 1.00 0.00 N ATOM 394 CA LYS A 27 25.977 20.661 20.867 1.00 0.00 C ATOM 395 C LYS A 27 27.270 21.156 21.527 1.00 0.00 C ATOM 396 O LYS A 27 27.740 22.257 21.237 1.00 0.00 O ATOM 397 CB LYS A 27 26.232 20.041 19.494 1.00 0.00 C ATOM 398 CG LYS A 27 27.012 18.722 19.561 1.00 0.00 C ATOM 399 CD LYS A 27 27.134 18.149 18.150 1.00 0.00 C ATOM 400 CE LYS A 27 28.175 18.915 17.333 1.00 0.00 C ATOM 401 NZ LYS A 27 28.199 18.447 15.935 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.485 22.626 20.395 1.00 0.00 H new ATOM 0 HA LYS A 27 25.571 19.912 21.546 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.277 19.866 18.999 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.784 20.751 18.879 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.001 18.890 19.987 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.500 18.014 20.213 1.00 0.00 H new ATOM 0 HD2 LYS A 27 27.412 17.097 18.204 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.167 18.197 17.650 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.950 19.981 17.359 1.00 0.00 H new ATOM 0 HE3 LYS A 27 29.161 18.786 17.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.914 18.983 15.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.436 17.435 15.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.264 18.593 15.504 1.00 0.00 H new ATOM 415 N CYS A 28 27.852 20.349 22.408 1.00 0.00 N ATOM 416 CA CYS A 28 29.086 20.681 23.126 1.00 0.00 C ATOM 417 C CYS A 28 30.342 20.156 22.402 1.00 0.00 C ATOM 418 O CYS A 28 30.302 19.062 21.828 1.00 0.00 O ATOM 419 CB CYS A 28 28.980 20.137 24.555 1.00 0.00 C ATOM 420 SG CYS A 28 27.415 20.485 25.398 1.00 0.00 S ATOM 0 H CYS A 28 27.477 19.432 22.650 1.00 0.00 H new ATOM 0 HA CYS A 28 29.199 21.765 23.158 1.00 0.00 H new ATOM 0 HB2 CYS A 28 29.127 19.057 24.528 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.794 20.555 25.147 1.00 0.00 H new ATOM 425 N VAL A 29 31.463 20.895 22.446 1.00 0.00 N ATOM 426 CA VAL A 29 32.730 20.485 21.796 1.00 0.00 C ATOM 427 C VAL A 29 33.986 20.703 22.656 1.00 0.00 C ATOM 428 O VAL A 29 34.254 21.807 23.144 1.00 0.00 O ATOM 429 CB VAL A 29 32.900 21.101 20.390 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.872 20.552 19.393 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.805 22.630 20.369 1.00 0.00 C ATOM 0 H VAL A 29 31.522 21.791 22.930 1.00 0.00 H new ATOM 0 HA VAL A 29 32.635 19.405 21.680 1.00 0.00 H new ATOM 0 HB VAL A 29 33.909 20.812 20.095 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.029 21.013 18.418 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.989 19.472 19.307 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.866 20.781 19.745 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.934 22.989 19.348 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.828 22.939 20.741 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.585 23.052 21.003 1.00 0.00 H new ATOM 441 N TYR A 30 34.764 19.624 22.825 1.00 0.00 N ATOM 442 CA TYR A 30 36.034 19.562 23.567 1.00 0.00 C ATOM 443 C TYR A 30 37.091 20.536 23.046 1.00 0.00 C ATOM 444 O TYR A 30 37.786 21.136 23.898 1.00 0.00 O ATOM 445 CB TYR A 30 36.571 18.120 23.550 1.00 0.00 C ATOM 446 CG TYR A 30 35.844 17.171 24.483 1.00 0.00 C ATOM 447 CD1 TYR A 30 36.334 16.971 25.790 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.674 16.506 24.063 1.00 0.00 C ATOM 449 CE1 TYR A 30 35.648 16.119 26.678 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.973 15.673 24.958 1.00 0.00 C ATOM 451 CZ TYR A 30 34.456 15.484 26.272 1.00 0.00 C ATOM 452 OH TYR A 30 33.773 14.709 27.154 1.00 0.00 O ATOM 453 OXT TYR A 30 37.219 20.741 21.817 1.00 0.00 O1- ATOM 0 H TYR A 30 34.511 18.720 22.426 1.00 0.00 H new ATOM 0 HA TYR A 30 35.821 19.870 24.591 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.505 17.732 22.533 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.628 18.135 23.818 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.236 17.471 26.111 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.314 16.635 23.053 1.00 0.00 H new ATOM 0 HE1 TYR A 30 36.036 15.952 27.672 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.067 15.179 24.639 1.00 0.00 H new ATOM 0 HH TYR A 30 32.974 14.345 26.719 1.00 0.00 H new TER 463 TYR A 30