USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 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) 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+ -178:sc= 0 (180deg=-0.0104) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 18.576 18.393 27.227 1.00 0.00 N ATOM 2 CA ALA A 1 19.891 18.943 26.846 1.00 0.00 C ATOM 3 C ALA A 1 19.770 20.414 26.459 1.00 0.00 C ATOM 4 O ALA A 1 19.005 20.763 25.559 1.00 0.00 O ATOM 5 CB ALA A 1 20.531 18.136 25.712 1.00 0.00 C ATOM 0 H1 ALA A 1 18.681 17.391 27.487 1.00 0.00 H new ATOM 0 H2 ALA A 1 18.200 18.924 28.038 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.919 18.476 26.425 1.00 0.00 H new ATOM 0 HA ALA A 1 20.544 18.867 27.715 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.498 18.570 25.458 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.670 17.104 26.033 1.00 0.00 H new ATOM 0 HB3 ALA A 1 19.881 18.160 24.837 1.00 0.00 H new ATOM 13 N PHE A 2 20.511 21.291 27.140 1.00 0.00 N ATOM 14 CA PHE A 2 20.473 22.746 26.947 1.00 0.00 C ATOM 15 C PHE A 2 21.218 23.219 25.680 1.00 0.00 C ATOM 16 O PHE A 2 21.797 22.423 24.933 1.00 0.00 O ATOM 17 CB PHE A 2 21.023 23.411 28.224 1.00 0.00 C ATOM 18 CG PHE A 2 20.268 23.087 29.503 1.00 0.00 C ATOM 19 CD1 PHE A 2 20.932 22.487 30.592 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.904 23.415 29.624 1.00 0.00 C ATOM 21 CE1 PHE A 2 20.239 22.213 31.785 1.00 0.00 C ATOM 22 CE2 PHE A 2 18.206 23.131 30.812 1.00 0.00 C ATOM 23 CZ PHE A 2 18.874 22.531 31.893 1.00 0.00 C ATOM 0 H PHE A 2 21.173 21.003 27.861 1.00 0.00 H new ATOM 0 HA PHE A 2 19.439 23.049 26.780 1.00 0.00 H new ATOM 0 HB2 PHE A 2 22.063 23.112 28.350 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.017 24.492 28.082 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.979 22.236 30.510 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.390 23.888 28.800 1.00 0.00 H new ATOM 0 HE1 PHE A 2 20.755 21.759 32.618 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.157 23.374 30.893 1.00 0.00 H new ATOM 0 HZ PHE A 2 18.339 22.314 32.806 1.00 0.00 H new ATOM 33 N CYS A 3 21.243 24.535 25.451 1.00 0.00 N ATOM 34 CA CYS A 3 21.862 25.220 24.308 1.00 0.00 C ATOM 35 C CYS A 3 22.899 26.290 24.733 1.00 0.00 C ATOM 36 O CYS A 3 23.205 27.203 23.970 1.00 0.00 O ATOM 37 CB CYS A 3 20.742 25.709 23.371 1.00 0.00 C ATOM 38 SG CYS A 3 19.370 26.614 24.150 1.00 0.00 S ATOM 0 H CYS A 3 20.806 25.192 26.097 1.00 0.00 H new ATOM 0 HA CYS A 3 22.478 24.524 23.738 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.188 26.352 22.613 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.329 24.844 22.852 1.00 0.00 H new ATOM 43 N ASN A 4 23.464 26.152 25.945 1.00 0.00 N ATOM 44 CA ASN A 4 24.538 26.975 26.534 1.00 0.00 C ATOM 45 C ASN A 4 24.243 28.488 26.650 1.00 0.00 C ATOM 46 O ASN A 4 25.161 29.305 26.794 1.00 0.00 O ATOM 47 CB ASN A 4 25.907 26.625 25.903 1.00 0.00 C ATOM 48 CG ASN A 4 26.592 25.494 26.643 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.529 25.692 27.402 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.125 24.282 26.503 1.00 0.00 N ATOM 0 H ASN A 4 23.164 25.414 26.582 1.00 0.00 H new ATOM 0 HA ASN A 4 24.587 26.695 27.586 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.766 26.344 24.859 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.548 27.507 25.912 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.542 23.511 27.025 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.343 24.106 25.872 1.00 0.00 H new ATOM 57 N LEU A 5 22.962 28.868 26.687 1.00 0.00 N ATOM 58 CA LEU A 5 22.516 30.255 26.860 1.00 0.00 C ATOM 59 C LEU A 5 23.179 30.947 28.067 1.00 0.00 C ATOM 60 O LEU A 5 23.563 32.114 27.975 1.00 0.00 O ATOM 61 CB LEU A 5 20.977 30.252 26.935 1.00 0.00 C ATOM 62 CG LEU A 5 20.329 31.647 26.878 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.949 31.568 26.229 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.121 32.239 28.275 1.00 0.00 C ATOM 0 H LEU A 5 22.190 28.207 26.596 1.00 0.00 H new ATOM 0 HA LEU A 5 22.833 30.852 26.005 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.588 29.651 26.113 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.673 29.762 27.860 1.00 0.00 H new ATOM 0 HG LEU A 5 21.009 32.275 26.302 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.505 32.563 26.197 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.046 31.180 25.215 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.310 30.904 26.812 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.661 33.224 28.188 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.470 31.584 28.854 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.084 32.331 28.778 1.00 0.00 H new ATOM 76 N ARG A 6 23.398 30.210 29.167 1.00 0.00 N ATOM 77 CA ARG A 6 23.933 30.708 30.437 1.00 0.00 C ATOM 78 C ARG A 6 25.310 31.374 30.359 1.00 0.00 C ATOM 79 O ARG A 6 25.536 32.310 31.118 1.00 0.00 O ATOM 80 CB ARG A 6 23.927 29.554 31.456 1.00 0.00 C ATOM 81 CG ARG A 6 24.825 28.369 31.041 1.00 0.00 C ATOM 82 CD ARG A 6 24.748 27.216 32.038 1.00 0.00 C ATOM 83 NE ARG A 6 25.410 27.566 33.300 1.00 0.00 N ATOM 84 CZ ARG A 6 25.895 26.724 34.192 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.778 25.439 34.067 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.509 27.150 35.251 1.00 0.00 N ATOM 0 H ARG A 6 23.198 29.210 29.194 1.00 0.00 H new ATOM 0 HA ARG A 6 23.277 31.519 30.754 1.00 0.00 H new ATOM 0 HB2 ARG A 6 24.259 29.931 32.423 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.905 29.198 31.586 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.526 28.016 30.054 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.858 28.708 30.958 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.705 26.964 32.228 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.217 26.330 31.611 1.00 0.00 H new ATOM 0 HE ARG A 6 25.505 28.560 33.508 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.297 25.047 33.257 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.167 24.820 34.778 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.624 28.152 35.406 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.877 26.484 35.930 1.00 0.00 H new ATOM 100 N ARG A 7 26.207 30.931 29.468 1.00 0.00 N ATOM 101 CA ARG A 7 27.497 31.602 29.188 1.00 0.00 C ATOM 102 C ARG A 7 27.434 32.496 27.953 1.00 0.00 C ATOM 103 O ARG A 7 28.108 33.520 27.875 1.00 0.00 O ATOM 104 CB ARG A 7 28.628 30.568 29.075 1.00 0.00 C ATOM 105 CG ARG A 7 28.612 29.685 27.811 1.00 0.00 C ATOM 106 CD ARG A 7 29.760 28.668 27.802 1.00 0.00 C ATOM 107 NE ARG A 7 31.093 29.311 27.821 1.00 0.00 N ATOM 108 CZ ARG A 7 32.171 28.905 28.471 1.00 0.00 C ATOM 109 NH1 ARG A 7 32.131 27.984 29.387 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 33.337 29.423 28.210 1.00 0.00 N ATOM 0 H ARG A 7 26.062 30.088 28.912 1.00 0.00 H new ATOM 0 HA ARG A 7 27.711 32.259 30.031 1.00 0.00 H new ATOM 0 HB2 ARG A 7 29.581 31.096 29.114 1.00 0.00 H new ATOM 0 HB3 ARG A 7 28.588 29.918 29.949 1.00 0.00 H new ATOM 0 HG2 ARG A 7 27.660 29.157 27.750 1.00 0.00 H new ATOM 0 HG3 ARG A 7 28.682 30.318 26.926 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.665 28.012 28.667 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.677 28.040 26.915 1.00 0.00 H new ATOM 0 HE ARG A 7 31.191 30.164 27.270 1.00 0.00 H new ATOM 0 HH11 ARG A 7 31.243 27.544 29.629 1.00 0.00 H new ATOM 0 HH12 ARG A 7 32.987 27.701 29.864 1.00 0.00 H new ATOM 0 HH21 ARG A 7 33.425 30.149 27.499 1.00 0.00 H new ATOM 0 HH22 ARG A 7 34.162 29.103 28.717 1.00 0.00 H new ATOM 124 N CYS A 8 26.586 32.117 27.003 1.00 0.00 N ATOM 125 CA CYS A 8 26.368 32.851 25.760 1.00 0.00 C ATOM 126 C CYS A 8 25.931 34.306 26.010 1.00 0.00 C ATOM 127 O CYS A 8 26.551 35.224 25.474 1.00 0.00 O ATOM 128 CB CYS A 8 25.324 32.084 24.960 1.00 0.00 C ATOM 129 SG CYS A 8 24.718 32.852 23.442 1.00 0.00 S ATOM 0 H CYS A 8 26.018 31.273 27.077 1.00 0.00 H new ATOM 0 HA CYS A 8 27.303 32.921 25.203 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.744 31.112 24.702 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.469 31.900 25.610 1.00 0.00 H new ATOM 134 N GLU A 9 24.945 34.528 26.890 1.00 0.00 N ATOM 135 CA GLU A 9 24.473 35.868 27.290 1.00 0.00 C ATOM 136 C GLU A 9 25.619 36.766 27.792 1.00 0.00 C ATOM 137 O GLU A 9 25.707 37.945 27.435 1.00 0.00 O ATOM 138 CB GLU A 9 23.445 35.711 28.425 1.00 0.00 C ATOM 139 CG GLU A 9 22.087 35.137 27.990 1.00 0.00 C ATOM 140 CD GLU A 9 21.096 36.222 27.559 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.507 37.196 26.888 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.902 36.148 27.949 1.00 0.00 O1- ATOM 0 H GLU A 9 24.442 33.771 27.354 1.00 0.00 H new ATOM 0 HA GLU A 9 24.034 36.341 26.412 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.868 35.063 29.193 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.281 36.685 28.885 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.239 34.441 27.165 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.658 34.566 28.813 1.00 0.00 H new ATOM 149 N LEU A 10 26.517 36.183 28.592 1.00 0.00 N ATOM 150 CA LEU A 10 27.658 36.813 29.244 1.00 0.00 C ATOM 151 C LEU A 10 28.734 37.210 28.229 1.00 0.00 C ATOM 152 O LEU A 10 29.272 38.315 28.254 1.00 0.00 O ATOM 153 CB LEU A 10 28.242 35.807 30.241 1.00 0.00 C ATOM 154 CG LEU A 10 27.266 35.061 31.137 1.00 0.00 C ATOM 155 CD1 LEU A 10 28.067 34.350 32.217 1.00 0.00 C ATOM 156 CD2 LEU A 10 26.222 35.941 31.829 1.00 0.00 C ATOM 0 H LEU A 10 26.457 35.189 28.813 1.00 0.00 H new ATOM 0 HA LEU A 10 27.328 37.722 29.747 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.814 35.069 29.679 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.948 36.338 30.880 1.00 0.00 H new ATOM 0 HG LEU A 10 26.714 34.382 30.487 1.00 0.00 H new ATOM 0 HD11 LEU A 10 27.389 33.806 32.875 1.00 0.00 H new ATOM 0 HD12 LEU A 10 28.762 33.650 31.753 1.00 0.00 H new ATOM 0 HD13 LEU A 10 28.625 35.084 32.798 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.573 35.319 32.445 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.725 36.675 32.458 1.00 0.00 H new ATOM 0 HD23 LEU A 10 25.624 36.456 31.077 1.00 0.00 H new ATOM 168 N SER A 11 29.027 36.300 27.303 1.00 0.00 N ATOM 169 CA SER A 11 30.036 36.467 26.261 1.00 0.00 C ATOM 170 C SER A 11 29.613 37.479 25.186 1.00 0.00 C ATOM 171 O SER A 11 30.437 38.275 24.731 1.00 0.00 O ATOM 172 CB SER A 11 30.307 35.079 25.688 1.00 0.00 C ATOM 173 OG SER A 11 31.296 35.118 24.678 1.00 0.00 O ATOM 0 H SER A 11 28.554 35.398 27.256 1.00 0.00 H new ATOM 0 HA SER A 11 30.949 36.890 26.680 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.628 34.411 26.487 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.384 34.667 25.279 1.00 0.00 H new ATOM 0 HG SER A 11 31.447 34.213 24.333 1.00 0.00 H new ATOM 179 N CYS A 12 28.317 37.548 24.855 1.00 0.00 N ATOM 180 CA CYS A 12 27.758 38.578 23.966 1.00 0.00 C ATOM 181 C CYS A 12 27.722 39.960 24.650 1.00 0.00 C ATOM 182 O CYS A 12 27.875 40.991 23.990 1.00 0.00 O ATOM 183 CB CYS A 12 26.357 38.164 23.485 1.00 0.00 C ATOM 184 SG CYS A 12 26.234 36.544 22.694 1.00 0.00 S ATOM 0 H CYS A 12 27.621 36.886 25.198 1.00 0.00 H new ATOM 0 HA CYS A 12 28.412 38.665 23.098 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.682 38.180 24.341 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.999 38.917 22.783 1.00 0.00 H new ATOM 189 N ARG A 13 27.627 40.004 25.989 1.00 0.00 N ATOM 190 CA ARG A 13 27.722 41.237 26.797 1.00 0.00 C ATOM 191 C ARG A 13 29.035 41.992 26.551 1.00 0.00 C ATOM 192 O ARG A 13 29.027 43.221 26.509 1.00 0.00 O ATOM 193 CB ARG A 13 27.549 40.867 28.284 1.00 0.00 C ATOM 194 CG ARG A 13 26.878 41.948 29.143 1.00 0.00 C ATOM 195 CD ARG A 13 26.380 41.339 30.466 1.00 0.00 C ATOM 196 NE ARG A 13 25.187 40.493 30.255 1.00 0.00 N ATOM 197 CZ ARG A 13 24.696 39.574 31.067 1.00 0.00 C ATOM 198 NH1 ARG A 13 25.267 39.218 32.182 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 23.592 38.967 30.756 1.00 0.00 N ATOM 0 H ARG A 13 27.479 39.168 26.554 1.00 0.00 H new ATOM 0 HA ARG A 13 26.927 41.919 26.496 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.959 39.953 28.350 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.530 40.645 28.705 1.00 0.00 H new ATOM 0 HG2 ARG A 13 27.585 42.752 29.347 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.042 42.389 28.599 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.175 40.744 30.916 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.142 42.137 31.169 1.00 0.00 H new ATOM 0 HE ARG A 13 24.683 40.635 29.379 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.142 39.656 32.469 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.839 38.501 32.768 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.109 39.200 29.889 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.208 38.256 31.379 1.00 0.00 H new ATOM 213 N SER A 14 30.122 41.269 26.251 1.00 0.00 N ATOM 214 CA SER A 14 31.439 41.836 25.881 1.00 0.00 C ATOM 215 C SER A 14 31.416 42.678 24.584 1.00 0.00 C ATOM 216 O SER A 14 32.260 43.557 24.385 1.00 0.00 O ATOM 217 CB SER A 14 32.449 40.689 25.747 1.00 0.00 C ATOM 218 OG SER A 14 33.771 41.154 25.546 1.00 0.00 O ATOM 0 H SER A 14 30.117 40.249 26.257 1.00 0.00 H new ATOM 0 HA SER A 14 31.728 42.524 26.675 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.416 40.073 26.646 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.161 40.050 24.912 1.00 0.00 H new ATOM 0 HG SER A 14 34.379 40.389 25.468 1.00 0.00 H new ATOM 224 N LEU A 15 30.424 42.444 23.715 1.00 0.00 N ATOM 225 CA LEU A 15 30.143 43.219 22.496 1.00 0.00 C ATOM 226 C LEU A 15 28.906 44.138 22.632 1.00 0.00 C ATOM 227 O LEU A 15 28.666 44.977 21.760 1.00 0.00 O ATOM 228 CB LEU A 15 30.017 42.249 21.304 1.00 0.00 C ATOM 229 CG LEU A 15 31.257 41.376 21.023 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.960 40.424 19.864 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.491 42.206 20.657 1.00 0.00 C ATOM 0 H LEU A 15 29.766 41.676 23.847 1.00 0.00 H new ATOM 0 HA LEU A 15 30.978 43.898 22.323 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.165 41.593 21.481 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.792 42.829 20.409 1.00 0.00 H new ATOM 0 HG LEU A 15 31.474 40.829 21.941 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.837 39.807 19.666 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.118 39.784 20.126 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.714 41.001 18.973 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.334 41.541 20.470 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.284 42.791 19.761 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.735 42.878 21.480 1.00 0.00 H new ATOM 243 N GLY A 16 28.149 44.036 23.732 1.00 0.00 N ATOM 244 CA GLY A 16 27.028 44.923 24.084 1.00 0.00 C ATOM 245 C GLY A 16 25.631 44.442 23.675 1.00 0.00 C ATOM 246 O GLY A 16 24.720 45.266 23.563 1.00 0.00 O ATOM 0 H GLY A 16 28.305 43.307 24.428 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.036 45.074 25.163 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.204 45.896 23.625 1.00 0.00 H new ATOM 250 N LEU A 17 25.436 43.141 23.443 1.00 0.00 N ATOM 251 CA LEU A 17 24.166 42.560 22.985 1.00 0.00 C ATOM 252 C LEU A 17 23.818 41.232 23.682 1.00 0.00 C ATOM 253 O LEU A 17 24.643 40.652 24.396 1.00 0.00 O ATOM 254 CB LEU A 17 24.139 42.489 21.442 1.00 0.00 C ATOM 255 CG LEU A 17 25.021 41.430 20.765 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.636 41.312 19.292 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.509 41.764 20.798 1.00 0.00 C ATOM 0 H LEU A 17 26.171 42.445 23.570 1.00 0.00 H new ATOM 0 HA LEU A 17 23.360 43.227 23.290 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.108 42.317 21.131 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.430 43.466 21.055 1.00 0.00 H new ATOM 0 HG LEU A 17 24.856 40.508 21.322 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.262 40.560 18.811 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.590 41.018 19.212 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.781 42.274 18.800 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.071 40.972 20.302 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.681 42.709 20.283 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.840 41.850 21.833 1.00 0.00 H new ATOM 269 N LEU A 18 22.572 40.781 23.519 1.00 0.00 N ATOM 270 CA LEU A 18 22.001 39.598 24.177 1.00 0.00 C ATOM 271 C LEU A 18 22.434 38.287 23.494 1.00 0.00 C ATOM 272 O LEU A 18 22.954 38.307 22.380 1.00 0.00 O ATOM 273 CB LEU A 18 20.462 39.726 24.201 1.00 0.00 C ATOM 274 CG LEU A 18 19.903 41.034 24.800 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.376 41.016 24.747 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.325 41.240 26.255 1.00 0.00 C ATOM 0 H LEU A 18 21.906 41.246 22.902 1.00 0.00 H new ATOM 0 HA LEU A 18 22.382 39.555 25.197 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.093 39.630 23.180 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.056 38.888 24.767 1.00 0.00 H new ATOM 0 HG LEU A 18 20.310 41.851 24.204 1.00 0.00 H new ATOM 0 HD11 LEU A 18 17.986 41.941 25.171 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.049 40.925 23.711 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.002 40.168 25.321 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.905 42.174 26.627 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.959 40.411 26.861 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.412 41.282 26.316 1.00 0.00 H new ATOM 288 N GLY A 19 22.194 37.144 24.139 1.00 0.00 N ATOM 289 CA GLY A 19 22.336 35.804 23.554 1.00 0.00 C ATOM 290 C GLY A 19 20.983 35.098 23.402 1.00 0.00 C ATOM 291 O GLY A 19 20.165 35.140 24.319 1.00 0.00 O ATOM 0 H GLY A 19 21.886 37.121 25.111 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.815 35.883 22.578 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.991 35.201 24.183 1.00 0.00 H new ATOM 295 N LYS A 20 20.736 34.425 22.273 1.00 0.00 N ATOM 296 CA LYS A 20 19.516 33.638 21.996 1.00 0.00 C ATOM 297 C LYS A 20 19.875 32.265 21.428 1.00 0.00 C ATOM 298 O LYS A 20 20.743 32.155 20.562 1.00 0.00 O ATOM 299 CB LYS A 20 18.604 34.434 21.039 1.00 0.00 C ATOM 300 CG LYS A 20 17.325 33.684 20.624 1.00 0.00 C ATOM 301 CD LYS A 20 16.427 34.463 19.649 1.00 0.00 C ATOM 302 CE LYS A 20 15.761 35.729 20.211 1.00 0.00 C ATOM 303 NZ LYS A 20 14.884 35.451 21.372 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.398 34.409 21.497 1.00 0.00 H new ATOM 0 HA LYS A 20 18.974 33.465 22.925 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.324 35.372 21.517 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.170 34.690 20.143 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.606 32.737 20.164 1.00 0.00 H new ATOM 0 HG3 LYS A 20 16.750 33.446 21.519 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.025 34.745 18.782 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.645 33.793 19.292 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.533 36.439 20.507 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.175 36.205 19.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.436 36.335 21.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.149 34.769 21.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.451 35.054 22.148 1.00 0.00 H new ATOM 317 N CYS A 21 19.191 31.212 21.879 1.00 0.00 N ATOM 318 CA CYS A 21 19.329 29.886 21.267 1.00 0.00 C ATOM 319 C CYS A 21 18.701 29.809 19.865 1.00 0.00 C ATOM 320 O CYS A 21 17.505 30.059 19.690 1.00 0.00 O ATOM 321 CB CYS A 21 18.775 28.794 22.175 1.00 0.00 C ATOM 322 SG CYS A 21 19.717 28.563 23.701 1.00 0.00 S ATOM 0 H CYS A 21 18.538 31.249 22.662 1.00 0.00 H new ATOM 0 HA CYS A 21 20.398 29.716 21.142 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.743 29.036 22.430 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.756 27.853 21.625 1.00 0.00 H new ATOM 327 N ILE A 22 19.515 29.394 18.893 1.00 0.00 N ATOM 328 CA ILE A 22 19.149 29.029 17.521 1.00 0.00 C ATOM 329 C ILE A 22 19.342 27.509 17.399 1.00 0.00 C ATOM 330 O ILE A 22 20.364 26.984 16.938 1.00 0.00 O ATOM 331 CB ILE A 22 19.977 29.833 16.499 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.951 31.364 16.733 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.558 29.503 15.054 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.568 32.025 16.654 1.00 0.00 C ATOM 0 H ILE A 22 20.518 29.297 19.054 1.00 0.00 H new ATOM 0 HA ILE A 22 18.111 29.278 17.301 1.00 0.00 H new ATOM 0 HB ILE A 22 21.009 29.517 16.654 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.377 31.570 17.715 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.602 31.837 15.998 1.00 0.00 H new ATOM 0 HG21 ILE A 22 20.161 30.086 14.358 1.00 0.00 H new ATOM 0 HG22 ILE A 22 19.711 28.441 14.864 1.00 0.00 H new ATOM 0 HG23 ILE A 22 18.505 29.748 14.916 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.666 33.096 16.833 1.00 0.00 H new ATOM 0 HD12 ILE A 22 18.142 31.860 15.664 1.00 0.00 H new ATOM 0 HD13 ILE A 22 17.913 31.589 17.408 1.00 0.00 H new ATOM 346 N GLY A 23 18.359 26.793 17.927 1.00 0.00 N ATOM 347 CA GLY A 23 18.346 25.343 18.086 1.00 0.00 C ATOM 348 C GLY A 23 19.216 24.876 19.257 1.00 0.00 C ATOM 349 O GLY A 23 19.042 25.283 20.405 1.00 0.00 O ATOM 0 H GLY A 23 17.505 27.229 18.274 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.321 25.007 18.242 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.699 24.876 17.166 1.00 0.00 H new ATOM 353 N GLU A 24 20.153 23.986 18.954 1.00 0.00 N ATOM 354 CA GLU A 24 21.110 23.346 19.870 1.00 0.00 C ATOM 355 C GLU A 24 22.266 24.257 20.339 1.00 0.00 C ATOM 356 O GLU A 24 23.200 23.801 21.009 1.00 0.00 O ATOM 357 CB GLU A 24 21.694 22.138 19.118 1.00 0.00 C ATOM 358 CG GLU A 24 22.504 22.528 17.862 1.00 0.00 C ATOM 359 CD GLU A 24 21.748 22.315 16.545 1.00 0.00 C ATOM 360 OE1 GLU A 24 20.637 22.872 16.355 1.00 0.00 O ATOM 361 OE2 GLU A 24 22.268 21.581 15.671 1.00 0.00 O1- ATOM 0 H GLU A 24 20.279 23.664 17.994 1.00 0.00 H new ATOM 0 HA GLU A 24 20.573 23.077 20.779 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.336 21.575 19.795 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.880 21.475 18.825 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.792 23.576 17.939 1.00 0.00 H new ATOM 0 HG3 GLU A 24 23.425 21.945 17.840 1.00 0.00 H new ATOM 368 N GLU A 25 22.259 25.530 19.936 1.00 0.00 N ATOM 369 CA GLU A 25 23.401 26.438 20.038 1.00 0.00 C ATOM 370 C GLU A 25 22.954 27.894 20.184 1.00 0.00 C ATOM 371 O GLU A 25 22.041 28.339 19.491 1.00 0.00 O ATOM 372 CB GLU A 25 24.241 26.213 18.769 1.00 0.00 C ATOM 373 CG GLU A 25 25.385 27.198 18.488 1.00 0.00 C ATOM 374 CD GLU A 25 26.162 26.808 17.216 1.00 0.00 C ATOM 375 OE1 GLU A 25 25.604 26.073 16.361 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.335 27.230 17.067 1.00 0.00 O1- ATOM 0 H GLU A 25 21.437 25.968 19.519 1.00 0.00 H new ATOM 0 HA GLU A 25 23.990 26.232 20.932 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.666 25.211 18.821 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.567 26.229 17.913 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.982 28.204 18.376 1.00 0.00 H new ATOM 0 HG3 GLU A 25 26.065 27.221 19.339 1.00 0.00 H new ATOM 383 N CYS A 26 23.587 28.639 21.088 1.00 0.00 N ATOM 384 CA CYS A 26 23.286 30.047 21.326 1.00 0.00 C ATOM 385 C CYS A 26 24.210 30.992 20.542 1.00 0.00 C ATOM 386 O CYS A 26 25.421 30.761 20.443 1.00 0.00 O ATOM 387 CB CYS A 26 23.253 30.295 22.834 1.00 0.00 C ATOM 388 SG CYS A 26 22.882 31.994 23.330 1.00 0.00 S ATOM 0 H CYS A 26 24.332 28.276 21.682 1.00 0.00 H new ATOM 0 HA CYS A 26 22.297 30.283 20.932 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.509 29.634 23.278 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.219 30.014 23.253 1.00 0.00 H new ATOM 393 N LYS A 27 23.615 32.056 19.988 1.00 0.00 N ATOM 394 CA LYS A 27 24.238 33.098 19.149 1.00 0.00 C ATOM 395 C LYS A 27 23.827 34.500 19.631 1.00 0.00 C ATOM 396 O LYS A 27 22.792 34.647 20.283 1.00 0.00 O ATOM 397 CB LYS A 27 23.845 32.859 17.676 1.00 0.00 C ATOM 398 CG LYS A 27 24.571 31.645 17.071 1.00 0.00 C ATOM 399 CD LYS A 27 24.156 31.387 15.616 1.00 0.00 C ATOM 400 CE LYS A 27 25.107 30.364 14.985 1.00 0.00 C ATOM 401 NZ LYS A 27 24.671 29.966 13.628 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.618 32.227 20.121 1.00 0.00 H new ATOM 0 HA LYS A 27 25.323 33.040 19.233 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.768 32.706 17.609 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.078 33.748 17.091 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.648 31.808 17.116 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.357 30.760 17.670 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.131 31.017 15.579 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.179 32.318 15.050 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.111 30.785 14.934 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.164 29.481 15.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.341 29.273 13.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.723 29.540 13.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.641 30.804 13.013 1.00 0.00 H new ATOM 415 N CYS A 28 24.623 35.532 19.340 1.00 0.00 N ATOM 416 CA CYS A 28 24.354 36.886 19.847 1.00 0.00 C ATOM 417 C CYS A 28 23.324 37.639 18.989 1.00 0.00 C ATOM 418 O CYS A 28 23.407 37.612 17.757 1.00 0.00 O ATOM 419 CB CYS A 28 25.645 37.699 19.998 1.00 0.00 C ATOM 420 SG CYS A 28 27.010 36.875 20.854 1.00 0.00 S ATOM 0 H CYS A 28 25.457 35.459 18.758 1.00 0.00 H new ATOM 0 HA CYS A 28 23.917 36.764 20.838 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.987 37.987 19.004 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.410 38.619 20.533 1.00 0.00 H new ATOM 425 N VAL A 29 22.378 38.348 19.615 1.00 0.00 N ATOM 426 CA VAL A 29 21.239 39.017 18.953 1.00 0.00 C ATOM 427 C VAL A 29 20.986 40.439 19.493 1.00 0.00 C ATOM 428 O VAL A 29 21.179 40.676 20.690 1.00 0.00 O ATOM 429 CB VAL A 29 19.945 38.179 19.047 1.00 0.00 C ATOM 430 CG1 VAL A 29 20.094 36.821 18.350 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.479 37.933 20.487 1.00 0.00 C ATOM 0 H VAL A 29 22.379 38.479 20.626 1.00 0.00 H new ATOM 0 HA VAL A 29 21.521 39.106 17.904 1.00 0.00 H new ATOM 0 HB VAL A 29 19.191 38.781 18.540 1.00 0.00 H new ATOM 0 HG11 VAL A 29 19.162 36.262 18.439 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.325 36.976 17.296 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.901 36.258 18.819 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.565 37.338 20.477 1.00 0.00 H new ATOM 0 HG22 VAL A 29 20.255 37.397 21.034 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.285 38.888 20.975 1.00 0.00 H new ATOM 441 N PRO A 30 20.551 41.398 18.647 1.00 0.00 N ATOM 442 CA PRO A 30 20.209 42.755 19.079 1.00 0.00 C ATOM 443 C PRO A 30 19.036 42.812 20.067 1.00 0.00 C ATOM 444 O PRO A 30 18.129 41.971 20.014 1.00 0.00 O ATOM 445 CB PRO A 30 19.883 43.545 17.804 1.00 0.00 C ATOM 446 CG PRO A 30 20.633 42.781 16.717 1.00 0.00 C ATOM 447 CD PRO A 30 20.515 41.336 17.191 1.00 0.00 C ATOM 0 HA PRO A 30 21.051 43.180 19.625 1.00 0.00 H new ATOM 0 HB2 PRO A 30 18.811 43.572 17.610 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.220 44.579 17.874 1.00 0.00 H new ATOM 0 HG2 PRO A 30 20.182 42.924 15.735 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.673 43.100 16.640 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.588 40.883 16.841 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.333 40.728 16.804 1.00 0.00 H new ATOM 455 N ALA A 31 19.040 43.839 20.925 1.00 0.00 N ATOM 456 CA ALA A 31 17.967 44.147 21.880 1.00 0.00 C ATOM 457 C ALA A 31 16.727 44.793 21.233 1.00 0.00 C ATOM 458 O ALA A 31 15.597 44.431 21.636 1.00 0.00 O ATOM 459 CB ALA A 31 18.553 45.014 23.006 1.00 0.00 C ATOM 460 OXT ALA A 31 16.874 45.688 20.366 1.00 0.00 O1- ATOM 0 H ALA A 31 19.815 44.500 20.976 1.00 0.00 H new ATOM 0 HA ALA A 31 17.595 43.208 22.290 1.00 0.00 H new ATOM 0 HB1 ALA A 31 17.770 45.253 23.726 1.00 0.00 H new ATOM 0 HB2 ALA A 31 19.352 44.468 23.507 1.00 0.00 H new ATOM 0 HB3 ALA A 31 18.953 45.936 22.585 1.00 0.00 H new TER 466 ALA A 31