USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=5 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+ 176:sc= 0.902 (180deg=0.888) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.0097) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 73:sc= 0.024 USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0.963 (180deg=0.943) 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 Single : A 31 ASN : amide:sc= 0.42 X(o=0.42,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.148 19.780 17.792 1.00 0.00 N ATOM 2 CA ALA A 1 12.470 20.757 18.859 1.00 0.00 C ATOM 3 C ALA A 1 12.983 22.077 18.257 1.00 0.00 C ATOM 4 O ALA A 1 13.074 22.188 17.034 1.00 0.00 O ATOM 5 CB ALA A 1 13.433 20.136 19.886 1.00 0.00 C ATOM 0 H1 ALA A 1 11.869 18.875 18.222 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.365 20.144 17.213 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.984 19.634 17.191 1.00 0.00 H new ATOM 0 HA ALA A 1 11.560 21.008 19.403 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.658 20.867 20.662 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.968 19.260 20.337 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.356 19.840 19.387 1.00 0.00 H new ATOM 13 N PHE A 2 13.323 23.084 19.077 1.00 0.00 N ATOM 14 CA PHE A 2 13.758 24.420 18.625 1.00 0.00 C ATOM 15 C PHE A 2 14.915 24.970 19.475 1.00 0.00 C ATOM 16 O PHE A 2 14.786 25.072 20.698 1.00 0.00 O ATOM 17 CB PHE A 2 12.574 25.404 18.699 1.00 0.00 C ATOM 18 CG PHE A 2 11.374 25.056 17.841 1.00 0.00 C ATOM 19 CD1 PHE A 2 11.514 24.980 16.443 1.00 0.00 C ATOM 20 CD2 PHE A 2 10.112 24.843 18.429 1.00 0.00 C ATOM 21 CE1 PHE A 2 10.405 24.670 15.640 1.00 0.00 C ATOM 22 CE2 PHE A 2 8.999 24.549 17.622 1.00 0.00 C ATOM 23 CZ PHE A 2 9.147 24.458 16.228 1.00 0.00 C ATOM 0 H PHE A 2 13.304 22.993 20.093 1.00 0.00 H new ATOM 0 HA PHE A 2 14.109 24.317 17.598 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.247 25.473 19.737 1.00 0.00 H new ATOM 0 HB3 PHE A 2 12.929 26.393 18.410 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.476 25.160 15.987 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.999 24.906 19.501 1.00 0.00 H new ATOM 0 HE1 PHE A 2 10.519 24.594 14.569 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.030 24.393 18.074 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.294 24.225 15.608 1.00 0.00 H new ATOM 33 N CYS A 3 16.008 25.424 18.852 1.00 0.00 N ATOM 34 CA CYS A 3 17.160 26.024 19.540 1.00 0.00 C ATOM 35 C CYS A 3 17.594 27.377 18.942 1.00 0.00 C ATOM 36 O CYS A 3 17.460 27.624 17.741 1.00 0.00 O ATOM 37 CB CYS A 3 18.299 25.005 19.584 1.00 0.00 C ATOM 38 SG CYS A 3 19.860 25.557 20.328 1.00 0.00 S ATOM 0 H CYS A 3 16.120 25.385 17.839 1.00 0.00 H new ATOM 0 HA CYS A 3 16.861 26.267 20.560 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.951 24.130 20.133 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.505 24.680 18.564 1.00 0.00 H new ATOM 43 N ASN A 4 18.094 28.272 19.793 1.00 0.00 N ATOM 44 CA ASN A 4 18.517 29.633 19.451 1.00 0.00 C ATOM 45 C ASN A 4 20.002 29.789 19.780 1.00 0.00 C ATOM 46 O ASN A 4 20.398 30.007 20.925 1.00 0.00 O ATOM 47 CB ASN A 4 17.600 30.649 20.143 1.00 0.00 C ATOM 48 CG ASN A 4 16.206 30.556 19.561 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.404 29.706 19.925 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.903 31.348 18.563 1.00 0.00 N ATOM 0 H ASN A 4 18.222 28.061 20.783 1.00 0.00 H new ATOM 0 HA ASN A 4 18.416 29.828 18.383 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.571 30.456 21.215 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.993 31.657 20.011 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.002 31.255 18.093 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.568 32.058 18.256 1.00 0.00 H new ATOM 57 N LEU A 5 20.814 29.624 18.742 1.00 0.00 N ATOM 58 CA LEU A 5 22.265 29.458 18.803 1.00 0.00 C ATOM 59 C LEU A 5 22.996 30.625 19.480 1.00 0.00 C ATOM 60 O LEU A 5 23.813 30.405 20.378 1.00 0.00 O ATOM 61 CB LEU A 5 22.727 29.212 17.353 1.00 0.00 C ATOM 62 CG LEU A 5 23.927 28.268 17.211 1.00 0.00 C ATOM 63 CD1 LEU A 5 23.946 27.696 15.797 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.258 28.973 17.440 1.00 0.00 C ATOM 0 H LEU A 5 20.462 29.601 17.785 1.00 0.00 H new ATOM 0 HA LEU A 5 22.521 28.613 19.443 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.892 28.803 16.785 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.981 30.170 16.900 1.00 0.00 H new ATOM 0 HG LEU A 5 23.813 27.491 17.967 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.797 27.023 15.688 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.023 27.146 15.615 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.032 28.509 15.077 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.073 28.258 17.327 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.375 29.775 16.711 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.280 29.392 18.446 1.00 0.00 H new ATOM 76 N ARG A 6 22.671 31.865 19.102 1.00 0.00 N ATOM 77 CA ARG A 6 23.296 33.079 19.663 1.00 0.00 C ATOM 78 C ARG A 6 22.935 33.265 21.141 1.00 0.00 C ATOM 79 O ARG A 6 23.809 33.614 21.935 1.00 0.00 O ATOM 80 CB ARG A 6 22.891 34.296 18.810 1.00 0.00 C ATOM 81 CG ARG A 6 23.795 35.521 19.034 1.00 0.00 C ATOM 82 CD ARG A 6 23.314 36.735 18.222 1.00 0.00 C ATOM 83 NE ARG A 6 22.009 37.222 18.703 1.00 0.00 N ATOM 84 CZ ARG A 6 21.206 38.085 18.111 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.493 38.657 16.976 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.069 38.386 18.668 1.00 0.00 N ATOM 0 H ARG A 6 21.963 32.062 18.394 1.00 0.00 H new ATOM 0 HA ARG A 6 24.380 32.974 19.627 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.920 34.019 17.756 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.860 34.566 19.040 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.810 35.774 20.094 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.818 35.275 18.751 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.051 37.536 18.291 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.237 36.463 17.169 1.00 0.00 H new ATOM 0 HE ARG A 6 21.690 36.849 19.597 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.372 38.444 16.505 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.838 39.318 16.558 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.806 37.956 19.555 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.441 39.052 18.218 1.00 0.00 H new ATOM 100 N ARG A 7 21.684 32.946 21.513 1.00 0.00 N ATOM 101 CA ARG A 7 21.152 32.993 22.890 1.00 0.00 C ATOM 102 C ARG A 7 21.747 31.904 23.789 1.00 0.00 C ATOM 103 O ARG A 7 22.153 32.194 24.912 1.00 0.00 O ATOM 104 CB ARG A 7 19.616 32.901 22.809 1.00 0.00 C ATOM 105 CG ARG A 7 18.905 33.139 24.149 1.00 0.00 C ATOM 106 CD ARG A 7 17.382 33.221 23.961 1.00 0.00 C ATOM 107 NE ARG A 7 16.749 31.904 23.768 1.00 0.00 N ATOM 108 CZ ARG A 7 15.640 31.643 23.100 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.968 32.554 22.457 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.186 30.428 23.079 1.00 0.00 N ATOM 0 H ARG A 7 20.986 32.636 20.837 1.00 0.00 H new ATOM 0 HA ARG A 7 21.443 33.934 23.357 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.256 33.631 22.084 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.341 31.916 22.433 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.146 32.332 24.840 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.269 34.063 24.598 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.940 33.705 24.832 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.162 33.852 23.100 1.00 0.00 H new ATOM 0 HE ARG A 7 17.219 31.107 24.197 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.293 33.521 22.454 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.116 32.301 21.956 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.684 29.689 23.574 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.331 30.212 22.567 1.00 0.00 H new ATOM 124 N CYS A 8 21.852 30.679 23.274 1.00 0.00 N ATOM 125 CA CYS A 8 22.454 29.528 23.953 1.00 0.00 C ATOM 126 C CYS A 8 23.925 29.778 24.328 1.00 0.00 C ATOM 127 O CYS A 8 24.353 29.457 25.437 1.00 0.00 O ATOM 128 CB CYS A 8 22.317 28.322 23.016 1.00 0.00 C ATOM 129 SG CYS A 8 23.078 26.775 23.583 1.00 0.00 S ATOM 0 H CYS A 8 21.509 30.451 22.341 1.00 0.00 H new ATOM 0 HA CYS A 8 21.937 29.345 24.895 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.256 28.139 22.846 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.754 28.585 22.053 1.00 0.00 H new ATOM 134 N GLU A 9 24.687 30.435 23.449 1.00 0.00 N ATOM 135 CA GLU A 9 26.060 30.860 23.757 1.00 0.00 C ATOM 136 C GLU A 9 26.143 31.804 24.977 1.00 0.00 C ATOM 137 O GLU A 9 27.055 31.653 25.793 1.00 0.00 O ATOM 138 CB GLU A 9 26.714 31.513 22.527 1.00 0.00 C ATOM 139 CG GLU A 9 27.179 30.494 21.475 1.00 0.00 C ATOM 140 CD GLU A 9 27.864 31.155 20.264 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.702 30.475 19.618 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.606 32.356 19.983 1.00 0.00 O1- ATOM 0 H GLU A 9 24.375 30.687 22.511 1.00 0.00 H new ATOM 0 HA GLU A 9 26.611 29.957 24.022 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.004 32.201 22.068 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.569 32.107 22.851 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.871 29.791 21.938 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.321 29.917 21.131 1.00 0.00 H new ATOM 149 N LEU A 10 25.188 32.725 25.171 1.00 0.00 N ATOM 150 CA LEU A 10 25.133 33.553 26.385 1.00 0.00 C ATOM 151 C LEU A 10 24.880 32.695 27.633 1.00 0.00 C ATOM 152 O LEU A 10 25.566 32.843 28.646 1.00 0.00 O ATOM 153 CB LEU A 10 24.040 34.633 26.283 1.00 0.00 C ATOM 154 CG LEU A 10 24.110 35.568 25.067 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.946 36.556 25.150 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.419 36.360 25.013 1.00 0.00 C ATOM 0 H LEU A 10 24.442 32.916 24.502 1.00 0.00 H new ATOM 0 HA LEU A 10 26.104 34.041 26.477 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.070 34.136 26.276 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.079 35.244 27.185 1.00 0.00 H new ATOM 0 HG LEU A 10 24.057 34.953 24.168 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.979 37.230 24.294 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.003 36.009 25.146 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.025 37.135 26.070 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.418 37.006 24.135 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.513 36.970 25.912 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.260 35.669 24.954 1.00 0.00 H new ATOM 168 N SER A 11 23.926 31.766 27.540 1.00 0.00 N ATOM 169 CA SER A 11 23.551 30.859 28.631 1.00 0.00 C ATOM 170 C SER A 11 24.689 29.920 29.043 1.00 0.00 C ATOM 171 O SER A 11 24.825 29.620 30.230 1.00 0.00 O ATOM 172 CB SER A 11 22.314 30.050 28.230 1.00 0.00 C ATOM 173 OG SER A 11 21.256 30.933 27.914 1.00 0.00 O ATOM 0 H SER A 11 23.382 31.619 26.690 1.00 0.00 H new ATOM 0 HA SER A 11 23.326 31.477 29.500 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.542 29.417 27.372 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.019 29.389 29.045 1.00 0.00 H new ATOM 0 HG SER A 11 20.465 30.416 27.656 1.00 0.00 H new ATOM 179 N CYS A 12 25.546 29.495 28.108 1.00 0.00 N ATOM 180 CA CYS A 12 26.761 28.744 28.428 1.00 0.00 C ATOM 181 C CYS A 12 27.915 29.642 28.915 1.00 0.00 C ATOM 182 O CYS A 12 28.632 29.243 29.833 1.00 0.00 O ATOM 183 CB CYS A 12 27.174 27.898 27.225 1.00 0.00 C ATOM 184 SG CYS A 12 25.923 26.705 26.673 1.00 0.00 S ATOM 0 H CYS A 12 25.416 29.663 27.110 1.00 0.00 H new ATOM 0 HA CYS A 12 26.531 28.086 29.266 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.414 28.563 26.395 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.087 27.357 27.474 1.00 0.00 H new ATOM 189 N ARG A 13 28.072 30.874 28.401 1.00 0.00 N ATOM 190 CA ARG A 13 29.072 31.855 28.881 1.00 0.00 C ATOM 191 C ARG A 13 28.870 32.207 30.359 1.00 0.00 C ATOM 192 O ARG A 13 29.850 32.348 31.086 1.00 0.00 O ATOM 193 CB ARG A 13 29.015 33.106 27.979 1.00 0.00 C ATOM 194 CG ARG A 13 29.994 34.247 28.316 1.00 0.00 C ATOM 195 CD ARG A 13 31.437 34.019 27.849 1.00 0.00 C ATOM 196 NE ARG A 13 32.144 32.979 28.618 1.00 0.00 N ATOM 197 CZ ARG A 13 32.776 31.925 28.134 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.732 31.542 26.895 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 33.503 31.192 28.916 1.00 0.00 N ATOM 0 H ARG A 13 27.503 31.225 27.631 1.00 0.00 H new ATOM 0 HA ARG A 13 30.065 31.411 28.815 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.198 32.793 26.951 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.001 33.505 28.015 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.624 35.168 27.867 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.996 34.397 29.396 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.430 33.740 26.795 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.989 34.956 27.927 1.00 0.00 H new ATOM 0 HE ARG A 13 32.145 33.085 29.633 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.180 32.068 26.218 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.250 30.715 26.598 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.587 31.429 29.905 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.991 30.378 28.543 1.00 0.00 H new ATOM 213 N SER A 14 27.618 32.235 30.826 1.00 0.00 N ATOM 214 CA SER A 14 27.244 32.345 32.246 1.00 0.00 C ATOM 215 C SER A 14 27.734 31.186 33.126 1.00 0.00 C ATOM 216 O SER A 14 27.811 31.347 34.342 1.00 0.00 O ATOM 217 CB SER A 14 25.719 32.379 32.356 1.00 0.00 C ATOM 218 OG SER A 14 25.190 33.574 31.808 1.00 0.00 O ATOM 0 H SER A 14 26.808 32.180 30.209 1.00 0.00 H new ATOM 0 HA SER A 14 27.722 33.256 32.606 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.295 31.519 31.836 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.426 32.295 33.402 1.00 0.00 H new ATOM 0 HG SER A 14 25.256 33.543 30.831 1.00 0.00 H new ATOM 224 N LEU A 15 28.037 30.018 32.548 1.00 0.00 N ATOM 225 CA LEU A 15 28.642 28.874 33.247 1.00 0.00 C ATOM 226 C LEU A 15 30.165 28.803 33.042 1.00 0.00 C ATOM 227 O LEU A 15 30.869 28.259 33.894 1.00 0.00 O ATOM 228 CB LEU A 15 27.980 27.560 32.782 1.00 0.00 C ATOM 229 CG LEU A 15 26.440 27.521 32.833 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.947 26.128 32.441 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.884 27.861 34.216 1.00 0.00 C ATOM 0 H LEU A 15 27.865 29.836 31.559 1.00 0.00 H new ATOM 0 HA LEU A 15 28.467 29.015 34.314 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.294 27.361 31.757 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.364 26.746 33.397 1.00 0.00 H new ATOM 0 HG LEU A 15 26.084 28.276 32.133 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.858 26.104 32.478 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.281 25.895 31.430 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.350 25.391 33.135 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.795 27.818 34.191 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.259 27.143 34.946 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.201 28.865 34.499 1.00 0.00 H new ATOM 243 N GLY A 16 30.663 29.352 31.930 1.00 0.00 N ATOM 244 CA GLY A 16 32.066 29.292 31.489 1.00 0.00 C ATOM 245 C GLY A 16 32.313 28.415 30.246 1.00 0.00 C ATOM 246 O GLY A 16 33.452 28.051 29.948 1.00 0.00 O ATOM 0 H GLY A 16 30.075 29.875 31.281 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.410 30.304 31.277 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.675 28.914 32.310 1.00 0.00 H new ATOM 250 N LEU A 17 31.245 28.050 29.530 1.00 0.00 N ATOM 251 CA LEU A 17 31.238 27.056 28.451 1.00 0.00 C ATOM 252 C LEU A 17 30.859 27.665 27.088 1.00 0.00 C ATOM 253 O LEU A 17 30.353 28.788 27.006 1.00 0.00 O ATOM 254 CB LEU A 17 30.269 25.911 28.819 1.00 0.00 C ATOM 255 CG LEU A 17 30.416 25.304 30.218 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.360 24.226 30.461 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.794 24.684 30.440 1.00 0.00 C ATOM 0 H LEU A 17 30.323 28.456 29.693 1.00 0.00 H new ATOM 0 HA LEU A 17 32.252 26.669 28.347 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.249 26.282 28.715 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.393 25.113 28.088 1.00 0.00 H new ATOM 0 HG LEU A 17 30.283 26.128 30.919 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.487 23.811 31.461 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.366 24.664 30.373 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.473 23.433 29.722 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.848 24.268 31.446 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.958 23.891 29.710 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.561 25.450 30.323 1.00 0.00 H new ATOM 269 N LEU A 18 31.040 26.884 26.020 1.00 0.00 N ATOM 270 CA LEU A 18 30.620 27.216 24.655 1.00 0.00 C ATOM 271 C LEU A 18 29.257 26.591 24.340 1.00 0.00 C ATOM 272 O LEU A 18 29.081 25.392 24.538 1.00 0.00 O ATOM 273 CB LEU A 18 31.665 26.740 23.635 1.00 0.00 C ATOM 274 CG LEU A 18 33.091 27.274 23.867 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.998 26.779 22.747 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.173 28.802 23.884 1.00 0.00 C ATOM 0 H LEU A 18 31.497 25.974 26.083 1.00 0.00 H new ATOM 0 HA LEU A 18 30.531 28.300 24.585 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.694 25.650 23.649 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.340 27.037 22.638 1.00 0.00 H new ATOM 0 HG LEU A 18 33.401 26.908 24.846 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.009 27.154 22.905 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.011 25.689 22.744 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.623 27.140 21.789 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.205 29.109 24.052 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.828 29.196 22.928 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.544 29.191 24.685 1.00 0.00 H new ATOM 288 N GLY A 19 28.304 27.373 23.836 1.00 0.00 N ATOM 289 CA GLY A 19 26.978 26.871 23.444 1.00 0.00 C ATOM 290 C GLY A 19 26.884 26.478 21.971 1.00 0.00 C ATOM 291 O GLY A 19 27.274 27.258 21.095 1.00 0.00 O ATOM 0 H GLY A 19 28.425 28.375 23.686 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.730 26.006 24.059 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.232 27.637 23.655 1.00 0.00 H new ATOM 295 N LYS A 20 26.314 25.305 21.675 1.00 0.00 N ATOM 296 CA LYS A 20 25.943 24.880 20.310 1.00 0.00 C ATOM 297 C LYS A 20 24.514 24.323 20.283 1.00 0.00 C ATOM 298 O LYS A 20 24.112 23.615 21.205 1.00 0.00 O ATOM 299 CB LYS A 20 26.951 23.857 19.734 1.00 0.00 C ATOM 300 CG LYS A 20 28.276 24.469 19.237 1.00 0.00 C ATOM 301 CD LYS A 20 29.376 24.583 20.300 1.00 0.00 C ATOM 302 CE LYS A 20 30.597 25.332 19.753 1.00 0.00 C ATOM 303 NZ LYS A 20 31.533 24.438 19.032 1.00 0.00 N1+ ATOM 0 H LYS A 20 26.091 24.608 22.386 1.00 0.00 H new ATOM 0 HA LYS A 20 25.978 25.762 19.670 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.174 23.116 20.501 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.478 23.327 18.907 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.651 23.864 18.411 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.073 25.463 18.838 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.988 25.104 21.175 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.673 23.587 20.628 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.263 26.122 19.081 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.122 25.815 20.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.333 24.994 18.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.887 23.708 19.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.037 23.983 18.239 1.00 0.00 H new ATOM 317 N CYS A 21 23.768 24.594 19.208 1.00 0.00 N ATOM 318 CA CYS A 21 22.506 23.897 18.957 1.00 0.00 C ATOM 319 C CYS A 21 22.775 22.480 18.395 1.00 0.00 C ATOM 320 O CYS A 21 23.189 22.303 17.240 1.00 0.00 O ATOM 321 CB CYS A 21 21.611 24.718 18.021 1.00 0.00 C ATOM 322 SG CYS A 21 20.943 26.242 18.748 1.00 0.00 S ATOM 0 H CYS A 21 24.015 25.287 18.502 1.00 0.00 H new ATOM 0 HA CYS A 21 21.973 23.784 19.901 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.183 24.978 17.130 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.780 24.093 17.695 1.00 0.00 H new ATOM 327 N ILE A 22 22.511 21.455 19.195 1.00 0.00 N ATOM 328 CA ILE A 22 22.792 20.043 18.895 1.00 0.00 C ATOM 329 C ILE A 22 21.504 19.238 19.126 1.00 0.00 C ATOM 330 O ILE A 22 20.898 19.318 20.193 1.00 0.00 O ATOM 331 CB ILE A 22 23.985 19.572 19.766 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.269 20.318 19.333 1.00 0.00 C ATOM 333 CG2 ILE A 22 24.171 18.045 19.721 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.531 19.951 20.125 1.00 0.00 C ATOM 0 H ILE A 22 22.078 21.582 20.110 1.00 0.00 H new ATOM 0 HA ILE A 22 23.087 19.893 17.856 1.00 0.00 H new ATOM 0 HB ILE A 22 23.768 19.818 20.806 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.450 20.116 18.277 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.098 21.390 19.428 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.018 17.763 20.346 1.00 0.00 H new ATOM 0 HG22 ILE A 22 23.269 17.558 20.091 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.358 17.731 18.694 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.377 20.525 19.748 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.378 20.180 21.180 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.735 18.886 20.011 1.00 0.00 H new ATOM 346 N GLY A 23 21.040 18.512 18.108 1.00 0.00 N ATOM 347 CA GLY A 23 19.759 17.794 18.146 1.00 0.00 C ATOM 348 C GLY A 23 18.530 18.705 18.311 1.00 0.00 C ATOM 349 O GLY A 23 17.578 18.338 18.995 1.00 0.00 O ATOM 0 H GLY A 23 21.543 18.403 17.227 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.650 17.219 17.226 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.780 17.079 18.968 1.00 0.00 H new ATOM 353 N GLU A 24 18.564 19.915 17.740 1.00 0.00 N ATOM 354 CA GLU A 24 17.551 20.975 17.924 1.00 0.00 C ATOM 355 C GLU A 24 17.411 21.461 19.383 1.00 0.00 C ATOM 356 O GLU A 24 16.363 21.968 19.794 1.00 0.00 O ATOM 357 CB GLU A 24 16.204 20.588 17.281 1.00 0.00 C ATOM 358 CG GLU A 24 16.246 20.262 15.783 1.00 0.00 C ATOM 359 CD GLU A 24 14.846 19.899 15.267 1.00 0.00 C ATOM 360 OE1 GLU A 24 14.383 20.485 14.262 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.167 19.029 15.874 1.00 0.00 O1- ATOM 0 H GLU A 24 19.320 20.198 17.116 1.00 0.00 H new ATOM 0 HA GLU A 24 17.923 21.847 17.386 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.806 19.722 17.810 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.501 21.407 17.435 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.632 21.118 15.230 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.931 19.433 15.605 1.00 0.00 H new ATOM 368 N GLU A 25 18.471 21.339 20.186 1.00 0.00 N ATOM 369 CA GLU A 25 18.499 21.694 21.608 1.00 0.00 C ATOM 370 C GLU A 25 19.807 22.407 22.002 1.00 0.00 C ATOM 371 O GLU A 25 20.864 22.148 21.430 1.00 0.00 O ATOM 372 CB GLU A 25 18.225 20.419 22.427 1.00 0.00 C ATOM 373 CG GLU A 25 18.470 20.498 23.941 1.00 0.00 C ATOM 374 CD GLU A 25 17.615 21.522 24.702 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.658 21.485 25.954 1.00 0.00 O ATOM 376 OE2 GLU A 25 16.910 22.370 24.095 1.00 0.00 O1- ATOM 0 H GLU A 25 19.365 20.978 19.853 1.00 0.00 H new ATOM 0 HA GLU A 25 17.718 22.422 21.827 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.186 20.130 22.266 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.845 19.618 22.025 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.292 19.512 24.371 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.521 20.734 24.108 1.00 0.00 H new ATOM 383 N CYS A 26 19.740 23.331 22.966 1.00 0.00 N ATOM 384 CA CYS A 26 20.929 24.006 23.490 1.00 0.00 C ATOM 385 C CYS A 26 21.742 23.071 24.402 1.00 0.00 C ATOM 386 O CYS A 26 21.218 22.578 25.415 1.00 0.00 O ATOM 387 CB CYS A 26 20.510 25.273 24.243 1.00 0.00 C ATOM 388 SG CYS A 26 21.860 26.153 25.088 1.00 0.00 S ATOM 0 H CYS A 26 18.867 23.629 23.401 1.00 0.00 H new ATOM 0 HA CYS A 26 21.570 24.284 22.654 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.038 25.956 23.537 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.754 25.005 24.981 1.00 0.00 H new ATOM 393 N LYS A 27 23.023 22.857 24.069 1.00 0.00 N ATOM 394 CA LYS A 27 23.974 22.062 24.861 1.00 0.00 C ATOM 395 C LYS A 27 25.312 22.801 24.982 1.00 0.00 C ATOM 396 O LYS A 27 25.808 23.350 23.995 1.00 0.00 O ATOM 397 CB LYS A 27 24.151 20.664 24.230 1.00 0.00 C ATOM 398 CG LYS A 27 22.822 19.932 23.952 1.00 0.00 C ATOM 399 CD LYS A 27 23.035 18.464 23.557 1.00 0.00 C ATOM 400 CE LYS A 27 21.742 17.868 22.983 1.00 0.00 C ATOM 401 NZ LYS A 27 21.897 16.439 22.614 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.437 23.242 23.220 1.00 0.00 H new ATOM 0 HA LYS A 27 23.579 21.926 25.868 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.701 20.765 23.295 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.760 20.051 24.894 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.192 19.979 24.840 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.287 20.446 23.154 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.834 18.392 22.819 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.352 17.889 24.427 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.942 17.967 23.716 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.441 18.438 22.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.999 16.080 22.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.642 16.345 21.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.159 15.889 23.457 1.00 0.00 H new ATOM 415 N CYS A 28 25.885 22.831 26.185 1.00 0.00 N ATOM 416 CA CYS A 28 27.192 23.447 26.441 1.00 0.00 C ATOM 417 C CYS A 28 28.349 22.434 26.351 1.00 0.00 C ATOM 418 O CYS A 28 28.236 21.281 26.778 1.00 0.00 O ATOM 419 CB CYS A 28 27.193 24.162 27.795 1.00 0.00 C ATOM 420 SG CYS A 28 25.821 25.300 28.143 1.00 0.00 S ATOM 0 H CYS A 28 25.455 22.427 27.017 1.00 0.00 H new ATOM 0 HA CYS A 28 27.360 24.183 25.655 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.206 23.402 28.577 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.124 24.722 27.879 1.00 0.00 H new ATOM 425 N VAL A 29 29.489 22.886 25.829 1.00 0.00 N ATOM 426 CA VAL A 29 30.699 22.093 25.540 1.00 0.00 C ATOM 427 C VAL A 29 31.972 22.946 25.708 1.00 0.00 C ATOM 428 O VAL A 29 31.888 24.134 26.024 1.00 0.00 O ATOM 429 CB VAL A 29 30.620 21.482 24.123 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.462 20.489 23.970 1.00 0.00 C ATOM 431 CG2 VAL A 29 30.500 22.540 23.024 1.00 0.00 C ATOM 0 H VAL A 29 29.607 23.868 25.580 1.00 0.00 H new ATOM 0 HA VAL A 29 30.752 21.276 26.259 1.00 0.00 H new ATOM 0 HB VAL A 29 31.565 20.952 24.003 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.455 20.092 22.955 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.588 19.671 24.679 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.518 20.998 24.167 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.449 22.050 22.052 1.00 0.00 H new ATOM 0 HG22 VAL A 29 29.596 23.128 23.182 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.370 23.196 23.054 1.00 0.00 H new ATOM 441 N TYR A 30 33.161 22.356 25.529 1.00 0.00 N ATOM 442 CA TYR A 30 34.452 23.037 25.720 1.00 0.00 C ATOM 443 C TYR A 30 35.130 23.517 24.418 1.00 0.00 C ATOM 444 O TYR A 30 36.064 24.321 24.498 1.00 0.00 O ATOM 445 CB TYR A 30 35.394 22.116 26.517 1.00 0.00 C ATOM 446 CG TYR A 30 34.862 21.614 27.854 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.685 22.506 28.935 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.584 20.248 28.035 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.236 22.034 30.187 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.132 19.774 29.284 1.00 0.00 C ATOM 451 CZ TYR A 30 33.953 20.663 30.366 1.00 0.00 C ATOM 452 OH TYR A 30 33.542 20.175 31.572 1.00 0.00 O ATOM 0 H TYR A 30 33.257 21.381 25.244 1.00 0.00 H new ATOM 0 HA TYR A 30 34.240 23.951 26.275 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.636 21.253 25.897 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.327 22.651 26.697 1.00 0.00 H new ATOM 0 HD1 TYR A 30 34.895 23.557 28.802 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.717 19.559 27.214 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.109 22.723 31.009 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.921 18.723 29.414 1.00 0.00 H new ATOM 0 HH TYR A 30 33.395 19.209 31.501 1.00 0.00 H new ATOM 462 N ASN A 31 34.698 23.048 23.234 1.00 0.00 N ATOM 463 CA ASN A 31 35.213 23.399 21.889 1.00 0.00 C ATOM 464 C ASN A 31 34.084 23.660 20.879 1.00 0.00 C ATOM 465 O ASN A 31 33.005 23.040 20.981 1.00 0.00 O ATOM 466 CB ASN A 31 36.138 22.274 21.351 1.00 0.00 C ATOM 467 CG ASN A 31 37.552 22.138 21.901 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.346 21.382 21.358 1.00 0.00 O ATOM 469 ND2 ASN A 31 37.956 22.855 22.923 1.00 0.00 N ATOM 470 OXT ASN A 31 34.318 24.422 19.913 1.00 0.00 O1- ATOM 0 H ASN A 31 33.935 22.373 23.182 1.00 0.00 H new ATOM 0 HA ASN A 31 35.780 24.323 22.001 1.00 0.00 H new ATOM 0 HB2 ASN A 31 35.629 21.325 21.519 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.219 22.406 20.272 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.918 22.777 23.252 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.308 23.491 23.388 1.00 0.00 H new TER 477 ASN A 31