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= -0.23 X(o=-0.23,f=-0.23) USER MOD Single : A 11 SER OG : rot 68:sc= 1.23 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 Single : A 31 ASN : amide:sc= 0.856 K(o=0.86,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.710 20.993 19.535 1.00 0.00 N ATOM 2 CA ALA A 1 11.778 22.066 19.155 1.00 0.00 C ATOM 3 C ALA A 1 12.449 23.124 18.272 1.00 0.00 C ATOM 4 O ALA A 1 12.237 23.119 17.060 1.00 0.00 O ATOM 5 CB ALA A 1 11.065 22.673 20.374 1.00 0.00 C ATOM 0 H1 ALA A 1 12.216 20.299 20.131 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.066 20.522 18.678 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.508 21.398 20.064 1.00 0.00 H new ATOM 0 HA ALA A 1 10.998 21.609 18.545 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.387 23.461 20.044 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.497 21.897 20.887 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.804 23.092 21.056 1.00 0.00 H new ATOM 13 N PHE A 2 13.244 24.037 18.844 1.00 0.00 N ATOM 14 CA PHE A 2 13.784 25.222 18.159 1.00 0.00 C ATOM 15 C PHE A 2 15.183 25.591 18.674 1.00 0.00 C ATOM 16 O PHE A 2 15.444 25.540 19.882 1.00 0.00 O ATOM 17 CB PHE A 2 12.832 26.417 18.333 1.00 0.00 C ATOM 18 CG PHE A 2 11.443 26.182 17.778 1.00 0.00 C ATOM 19 CD1 PHE A 2 11.248 26.157 16.385 1.00 0.00 C ATOM 20 CD2 PHE A 2 10.356 25.946 18.641 1.00 0.00 C ATOM 21 CE1 PHE A 2 9.978 25.877 15.857 1.00 0.00 C ATOM 22 CE2 PHE A 2 9.082 25.683 18.110 1.00 0.00 C ATOM 23 CZ PHE A 2 8.892 25.643 16.719 1.00 0.00 C ATOM 0 H PHE A 2 13.537 23.972 19.819 1.00 0.00 H new ATOM 0 HA PHE A 2 13.871 24.976 17.101 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.753 26.654 19.394 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.266 27.289 17.843 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.077 26.354 15.721 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.501 25.967 19.711 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.835 25.841 14.787 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.247 25.511 18.773 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.914 25.433 16.312 1.00 0.00 H new ATOM 33 N CYS A 3 16.063 26.001 17.759 1.00 0.00 N ATOM 34 CA CYS A 3 17.414 26.469 18.065 1.00 0.00 C ATOM 35 C CYS A 3 17.478 27.990 18.267 1.00 0.00 C ATOM 36 O CYS A 3 16.797 28.744 17.573 1.00 0.00 O ATOM 37 CB CYS A 3 18.347 26.048 16.924 1.00 0.00 C ATOM 38 SG CYS A 3 20.009 26.766 16.952 1.00 0.00 S ATOM 0 H CYS A 3 15.850 26.017 16.762 1.00 0.00 H new ATOM 0 HA CYS A 3 17.727 26.016 19.006 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.441 24.962 16.940 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.874 26.313 15.978 1.00 0.00 H new ATOM 43 N ASN A 4 18.352 28.432 19.171 1.00 0.00 N ATOM 44 CA ASN A 4 18.738 29.832 19.364 1.00 0.00 C ATOM 45 C ASN A 4 20.224 29.830 19.771 1.00 0.00 C ATOM 46 O ASN A 4 20.554 29.915 20.949 1.00 0.00 O ATOM 47 CB ASN A 4 17.812 30.511 20.398 1.00 0.00 C ATOM 48 CG ASN A 4 16.336 30.437 20.061 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.618 29.557 20.521 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.832 31.330 19.246 1.00 0.00 N ATOM 0 H ASN A 4 18.830 27.801 19.815 1.00 0.00 H new ATOM 0 HA ASN A 4 18.622 30.420 18.453 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.974 30.048 21.371 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.099 31.558 20.492 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.844 31.292 18.996 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.428 32.064 18.862 1.00 0.00 H new ATOM 57 N LEU A 5 21.123 29.594 18.811 1.00 0.00 N ATOM 58 CA LEU A 5 22.545 29.305 19.053 1.00 0.00 C ATOM 59 C LEU A 5 23.275 30.436 19.800 1.00 0.00 C ATOM 60 O LEU A 5 23.946 30.178 20.796 1.00 0.00 O ATOM 61 CB LEU A 5 23.205 28.966 17.700 1.00 0.00 C ATOM 62 CG LEU A 5 24.311 27.903 17.753 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.852 27.677 16.344 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.477 28.278 18.660 1.00 0.00 C ATOM 0 H LEU A 5 20.880 29.598 17.820 1.00 0.00 H new ATOM 0 HA LEU A 5 22.623 28.448 19.723 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.430 28.626 17.013 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.624 29.881 17.280 1.00 0.00 H new ATOM 0 HG LEU A 5 23.857 27.003 18.166 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.639 26.923 16.373 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.046 27.336 15.695 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.259 28.611 15.956 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.219 27.480 18.647 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.932 29.202 18.304 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.115 28.420 19.678 1.00 0.00 H new ATOM 76 N ARG A 6 23.079 31.698 19.401 1.00 0.00 N ATOM 77 CA ARG A 6 23.613 32.867 20.128 1.00 0.00 C ATOM 78 C ARG A 6 23.044 32.989 21.547 1.00 0.00 C ATOM 79 O ARG A 6 23.805 33.219 22.486 1.00 0.00 O ATOM 80 CB ARG A 6 23.393 34.135 19.287 1.00 0.00 C ATOM 81 CG ARG A 6 23.769 35.427 20.034 1.00 0.00 C ATOM 82 CD ARG A 6 23.744 36.652 19.116 1.00 0.00 C ATOM 83 NE ARG A 6 22.426 36.842 18.475 1.00 0.00 N ATOM 84 CZ ARG A 6 22.170 36.946 17.183 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.067 36.781 16.250 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.966 37.245 16.809 1.00 0.00 N ATOM 0 H ARG A 6 22.547 31.943 18.566 1.00 0.00 H new ATOM 0 HA ARG A 6 24.685 32.729 20.268 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.984 34.065 18.374 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.347 34.187 18.986 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.077 35.581 20.862 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.764 35.319 20.466 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.997 37.541 19.693 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.508 36.543 18.346 1.00 0.00 H new ATOM 0 HE ARG A 6 21.623 36.899 19.101 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.030 36.558 16.502 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.805 36.875 15.269 1.00 0.00 H new ATOM 0 HH21 ARG A 6 20.238 37.395 17.507 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.747 37.330 15.817 1.00 0.00 H new ATOM 100 N ARG A 7 21.735 32.780 21.743 1.00 0.00 N ATOM 101 CA ARG A 7 21.105 32.759 23.081 1.00 0.00 C ATOM 102 C ARG A 7 21.675 31.624 23.946 1.00 0.00 C ATOM 103 O ARG A 7 21.944 31.819 25.134 1.00 0.00 O ATOM 104 CB ARG A 7 19.579 32.632 22.923 1.00 0.00 C ATOM 105 CG ARG A 7 18.816 32.981 24.212 1.00 0.00 C ATOM 106 CD ARG A 7 17.347 32.542 24.140 1.00 0.00 C ATOM 107 NE ARG A 7 16.563 33.300 23.144 1.00 0.00 N ATOM 108 CZ ARG A 7 15.440 32.902 22.575 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.904 31.739 22.792 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.792 33.659 21.746 1.00 0.00 N ATOM 0 H ARG A 7 21.077 32.620 20.980 1.00 0.00 H new ATOM 0 HA ARG A 7 21.330 33.693 23.595 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.245 33.289 22.120 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.333 31.613 22.625 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.298 32.499 25.062 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.866 34.056 24.385 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.303 31.480 23.896 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.889 32.663 25.122 1.00 0.00 H new ATOM 0 HE ARG A 7 16.922 34.215 22.871 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.353 31.081 23.430 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.034 31.483 22.325 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.147 34.588 21.519 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.927 33.326 21.321 1.00 0.00 H new ATOM 124 N CYS A 8 21.939 30.475 23.327 1.00 0.00 N ATOM 125 CA CYS A 8 22.591 29.323 23.934 1.00 0.00 C ATOM 126 C CYS A 8 24.035 29.664 24.360 1.00 0.00 C ATOM 127 O CYS A 8 24.379 29.487 25.523 1.00 0.00 O ATOM 128 CB CYS A 8 22.501 28.140 22.951 1.00 0.00 C ATOM 129 SG CYS A 8 23.094 26.551 23.586 1.00 0.00 S ATOM 0 H CYS A 8 21.693 30.318 22.350 1.00 0.00 H new ATOM 0 HA CYS A 8 22.084 29.034 24.855 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.462 28.024 22.644 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.071 28.390 22.056 1.00 0.00 H new ATOM 134 N GLU A 9 24.862 30.264 23.495 1.00 0.00 N ATOM 135 CA GLU A 9 26.209 30.741 23.865 1.00 0.00 C ATOM 136 C GLU A 9 26.197 31.770 25.009 1.00 0.00 C ATOM 137 O GLU A 9 26.964 31.629 25.963 1.00 0.00 O ATOM 138 CB GLU A 9 26.933 31.358 22.657 1.00 0.00 C ATOM 139 CG GLU A 9 27.496 30.329 21.668 1.00 0.00 C ATOM 140 CD GLU A 9 28.674 30.933 20.908 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.459 31.626 19.886 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.838 30.750 21.330 1.00 0.00 O1- ATOM 0 H GLU A 9 24.621 30.434 22.519 1.00 0.00 H new ATOM 0 HA GLU A 9 26.742 29.856 24.212 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.240 32.012 22.128 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.750 31.983 23.018 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.816 29.435 22.203 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.719 30.021 20.968 1.00 0.00 H new ATOM 149 N LEU A 10 25.304 32.767 24.967 1.00 0.00 N ATOM 150 CA LEU A 10 25.156 33.782 26.022 1.00 0.00 C ATOM 151 C LEU A 10 24.619 33.190 27.339 1.00 0.00 C ATOM 152 O LEU A 10 24.815 33.779 28.407 1.00 0.00 O ATOM 153 CB LEU A 10 24.260 34.925 25.504 1.00 0.00 C ATOM 154 CG LEU A 10 24.889 35.763 24.372 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.843 36.709 23.780 1.00 0.00 C ATOM 156 CD2 LEU A 10 26.071 36.607 24.859 1.00 0.00 C ATOM 0 H LEU A 10 24.655 32.894 24.190 1.00 0.00 H new ATOM 0 HA LEU A 10 26.144 34.178 26.258 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.321 34.501 25.148 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.016 35.585 26.336 1.00 0.00 H new ATOM 0 HG LEU A 10 25.249 35.058 23.623 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.295 37.297 22.981 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.013 36.128 23.378 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.474 37.377 24.559 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.478 37.178 24.025 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.733 37.292 25.637 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.844 35.953 25.262 1.00 0.00 H new ATOM 168 N SER A 11 23.988 32.013 27.279 1.00 0.00 N ATOM 169 CA SER A 11 23.636 31.207 28.452 1.00 0.00 C ATOM 170 C SER A 11 24.860 30.447 28.983 1.00 0.00 C ATOM 171 O SER A 11 25.173 30.522 30.172 1.00 0.00 O ATOM 172 CB SER A 11 22.516 30.215 28.121 1.00 0.00 C ATOM 173 OG SER A 11 21.367 30.886 27.644 1.00 0.00 O ATOM 0 H SER A 11 23.702 31.586 26.398 1.00 0.00 H new ATOM 0 HA SER A 11 23.283 31.890 29.225 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.864 29.505 27.371 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.262 29.639 29.011 1.00 0.00 H new ATOM 0 HG SER A 11 21.557 31.276 26.765 1.00 0.00 H new ATOM 179 N CYS A 12 25.606 29.768 28.107 1.00 0.00 N ATOM 180 CA CYS A 12 26.791 28.986 28.471 1.00 0.00 C ATOM 181 C CYS A 12 27.964 29.849 28.972 1.00 0.00 C ATOM 182 O CYS A 12 28.764 29.375 29.782 1.00 0.00 O ATOM 183 CB CYS A 12 27.220 28.145 27.266 1.00 0.00 C ATOM 184 SG CYS A 12 25.951 27.046 26.577 1.00 0.00 S ATOM 0 H CYS A 12 25.400 29.746 27.108 1.00 0.00 H new ATOM 0 HA CYS A 12 26.516 28.344 29.308 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.557 28.819 26.478 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.079 27.540 27.557 1.00 0.00 H new ATOM 189 N ARG A 13 28.051 31.128 28.572 1.00 0.00 N ATOM 190 CA ARG A 13 29.057 32.088 29.066 1.00 0.00 C ATOM 191 C ARG A 13 28.945 32.344 30.580 1.00 0.00 C ATOM 192 O ARG A 13 29.971 32.548 31.225 1.00 0.00 O ATOM 193 CB ARG A 13 28.974 33.374 28.219 1.00 0.00 C ATOM 194 CG ARG A 13 30.171 34.318 28.442 1.00 0.00 C ATOM 195 CD ARG A 13 30.180 35.497 27.453 1.00 0.00 C ATOM 196 NE ARG A 13 30.496 35.063 26.078 1.00 0.00 N ATOM 197 CZ ARG A 13 30.715 35.839 25.033 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.739 37.137 25.081 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.912 35.328 23.856 1.00 0.00 N ATOM 0 H ARG A 13 27.415 31.533 27.885 1.00 0.00 H new ATOM 0 HA ARG A 13 30.051 31.658 28.944 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.922 33.105 27.164 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.051 33.902 28.460 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.142 34.703 29.461 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.099 33.755 28.340 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.206 35.987 27.464 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.912 36.236 27.777 1.00 0.00 H new ATOM 0 HE ARG A 13 30.551 34.057 25.919 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.582 37.618 25.967 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.914 37.676 24.233 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.899 34.316 23.731 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.080 35.939 23.057 1.00 0.00 H new ATOM 213 N SER A 14 27.746 32.224 31.167 1.00 0.00 N ATOM 214 CA SER A 14 27.538 32.216 32.628 1.00 0.00 C ATOM 215 C SER A 14 28.197 30.994 33.277 1.00 0.00 C ATOM 216 O SER A 14 28.899 31.116 34.283 1.00 0.00 O ATOM 217 CB SER A 14 26.036 32.218 32.947 1.00 0.00 C ATOM 218 OG SER A 14 25.782 31.974 34.321 1.00 0.00 O ATOM 0 H SER A 14 26.880 32.128 30.637 1.00 0.00 H new ATOM 0 HA SER A 14 28.001 33.115 33.036 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.607 33.180 32.665 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.537 31.458 32.346 1.00 0.00 H new ATOM 0 HG SER A 14 24.815 31.985 34.482 1.00 0.00 H new ATOM 224 N LEU A 15 28.030 29.820 32.656 1.00 0.00 N ATOM 225 CA LEU A 15 28.612 28.556 33.108 1.00 0.00 C ATOM 226 C LEU A 15 30.138 28.503 32.926 1.00 0.00 C ATOM 227 O LEU A 15 30.791 27.721 33.614 1.00 0.00 O ATOM 228 CB LEU A 15 27.943 27.368 32.378 1.00 0.00 C ATOM 229 CG LEU A 15 26.402 27.351 32.373 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.913 26.084 31.679 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.809 27.377 33.779 1.00 0.00 C ATOM 0 H LEU A 15 27.474 29.723 31.807 1.00 0.00 H new ATOM 0 HA LEU A 15 28.419 28.483 34.178 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.289 27.363 31.344 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.294 26.443 32.836 1.00 0.00 H new ATOM 0 HG LEU A 15 26.077 28.249 31.848 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.823 26.069 31.674 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.281 26.066 30.653 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.285 25.210 32.213 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.721 27.364 33.715 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.151 26.503 34.334 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.131 28.283 34.293 1.00 0.00 H new ATOM 243 N GLY A 16 30.713 29.331 32.046 1.00 0.00 N ATOM 244 CA GLY A 16 32.146 29.350 31.706 1.00 0.00 C ATOM 245 C GLY A 16 32.486 28.522 30.458 1.00 0.00 C ATOM 246 O GLY A 16 33.629 28.085 30.289 1.00 0.00 O ATOM 0 H GLY A 16 30.178 30.031 31.532 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.461 30.381 31.546 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.718 28.970 32.552 1.00 0.00 H new ATOM 250 N LEU A 17 31.475 28.264 29.621 1.00 0.00 N ATOM 251 CA LEU A 17 31.504 27.357 28.473 1.00 0.00 C ATOM 252 C LEU A 17 31.187 28.087 27.147 1.00 0.00 C ATOM 253 O LEU A 17 31.063 29.318 27.092 1.00 0.00 O ATOM 254 CB LEU A 17 30.505 26.197 28.727 1.00 0.00 C ATOM 255 CG LEU A 17 30.594 25.473 30.076 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.544 24.369 30.167 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.963 24.839 30.327 1.00 0.00 C ATOM 0 H LEU A 17 30.564 28.709 29.735 1.00 0.00 H new ATOM 0 HA LEU A 17 32.513 26.957 28.368 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.495 26.593 28.623 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.640 25.457 27.938 1.00 0.00 H new ATOM 0 HG LEU A 17 30.422 26.240 30.831 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.625 23.868 31.132 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.549 24.804 30.066 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.707 23.645 29.368 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.962 24.342 31.297 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.174 24.109 29.546 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.730 25.613 30.317 1.00 0.00 H new ATOM 269 N LEU A 18 31.044 27.303 26.079 1.00 0.00 N ATOM 270 CA LEU A 18 30.516 27.671 24.762 1.00 0.00 C ATOM 271 C LEU A 18 29.164 26.967 24.563 1.00 0.00 C ATOM 272 O LEU A 18 28.843 26.054 25.320 1.00 0.00 O ATOM 273 CB LEU A 18 31.507 27.237 23.668 1.00 0.00 C ATOM 274 CG LEU A 18 32.939 27.788 23.826 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.824 27.283 22.691 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.979 29.318 23.813 1.00 0.00 C ATOM 0 H LEU A 18 31.314 26.320 26.113 1.00 0.00 H new ATOM 0 HA LEU A 18 30.380 28.751 24.699 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.553 26.148 23.653 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.117 27.553 22.700 1.00 0.00 H new ATOM 0 HG LEU A 18 33.303 27.436 24.792 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.833 27.678 22.813 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.856 26.194 22.712 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.417 27.616 21.736 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.009 29.656 23.927 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.580 29.684 22.867 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.377 29.705 24.635 1.00 0.00 H new ATOM 288 N GLY A 19 28.375 27.366 23.563 1.00 0.00 N ATOM 289 CA GLY A 19 27.028 26.831 23.304 1.00 0.00 C ATOM 290 C GLY A 19 26.781 26.455 21.842 1.00 0.00 C ATOM 291 O GLY A 19 27.324 27.090 20.938 1.00 0.00 O ATOM 0 H GLY A 19 28.656 28.084 22.895 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.872 25.950 23.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.289 27.572 23.608 1.00 0.00 H new ATOM 295 N LYS A 20 25.975 25.404 21.639 1.00 0.00 N ATOM 296 CA LYS A 20 25.648 24.720 20.379 1.00 0.00 C ATOM 297 C LYS A 20 24.188 24.251 20.341 1.00 0.00 C ATOM 298 O LYS A 20 23.632 23.886 21.375 1.00 0.00 O ATOM 299 CB LYS A 20 26.548 23.471 20.274 1.00 0.00 C ATOM 300 CG LYS A 20 28.054 23.765 20.225 1.00 0.00 C ATOM 301 CD LYS A 20 28.410 24.582 18.987 1.00 0.00 C ATOM 302 CE LYS A 20 29.929 24.632 18.825 1.00 0.00 C ATOM 303 NZ LYS A 20 30.355 25.655 17.849 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.490 24.971 22.425 1.00 0.00 H new ATOM 0 HA LYS A 20 25.805 25.419 19.557 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.346 22.822 21.126 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.271 22.915 19.378 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.352 24.308 21.122 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.611 22.828 20.220 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.954 24.138 18.102 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.010 25.592 19.078 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.389 24.841 19.791 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.290 23.655 18.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.392 25.652 17.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.939 25.443 16.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.034 26.592 18.166 1.00 0.00 H new ATOM 317 N CYS A 21 23.574 24.203 19.160 1.00 0.00 N ATOM 318 CA CYS A 21 22.284 23.548 18.927 1.00 0.00 C ATOM 319 C CYS A 21 22.485 22.142 18.334 1.00 0.00 C ATOM 320 O CYS A 21 22.830 22.017 17.157 1.00 0.00 O ATOM 321 CB CYS A 21 21.459 24.396 17.958 1.00 0.00 C ATOM 322 SG CYS A 21 20.871 25.970 18.610 1.00 0.00 S ATOM 0 H CYS A 21 23.966 24.627 18.319 1.00 0.00 H new ATOM 0 HA CYS A 21 21.762 23.451 19.879 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.062 24.593 17.071 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.597 23.812 17.635 1.00 0.00 H new ATOM 327 N ILE A 22 22.199 21.084 19.099 1.00 0.00 N ATOM 328 CA ILE A 22 22.355 19.682 18.662 1.00 0.00 C ATOM 329 C ILE A 22 20.992 18.978 18.693 1.00 0.00 C ATOM 330 O ILE A 22 20.384 18.842 19.760 1.00 0.00 O ATOM 331 CB ILE A 22 23.434 18.954 19.503 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.807 19.665 19.394 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.556 17.480 19.068 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.861 19.139 20.376 1.00 0.00 C ATOM 0 H ILE A 22 21.848 21.172 20.053 1.00 0.00 H new ATOM 0 HA ILE A 22 22.712 19.657 17.632 1.00 0.00 H new ATOM 0 HB ILE A 22 23.121 18.986 20.547 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.184 19.552 18.377 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.667 20.732 19.565 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.318 16.985 19.670 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.599 16.978 19.210 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.837 17.433 18.016 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.793 19.687 20.237 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.507 19.277 21.398 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.033 18.078 20.192 1.00 0.00 H new ATOM 346 N GLY A 23 20.491 18.532 17.538 1.00 0.00 N ATOM 347 CA GLY A 23 19.147 17.948 17.400 1.00 0.00 C ATOM 348 C GLY A 23 18.003 18.955 17.591 1.00 0.00 C ATOM 349 O GLY A 23 16.919 18.582 18.040 1.00 0.00 O ATOM 0 H GLY A 23 21.010 18.565 16.661 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.058 17.497 16.412 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.035 17.145 18.128 1.00 0.00 H new ATOM 353 N GLU A 24 18.247 20.232 17.274 1.00 0.00 N ATOM 354 CA GLU A 24 17.408 21.416 17.547 1.00 0.00 C ATOM 355 C GLU A 24 17.355 21.871 19.023 1.00 0.00 C ATOM 356 O GLU A 24 16.564 22.753 19.351 1.00 0.00 O ATOM 357 CB GLU A 24 16.005 21.322 16.903 1.00 0.00 C ATOM 358 CG GLU A 24 16.019 20.996 15.403 1.00 0.00 C ATOM 359 CD GLU A 24 14.597 20.779 14.882 1.00 0.00 C ATOM 360 OE1 GLU A 24 14.063 21.668 14.173 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.009 19.707 15.168 1.00 0.00 O1- ATOM 0 H GLU A 24 19.102 20.490 16.781 1.00 0.00 H new ATOM 0 HA GLU A 24 17.939 22.224 17.044 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.430 20.557 17.424 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.485 22.268 17.052 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.492 21.810 14.854 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.617 20.102 15.226 1.00 0.00 H new ATOM 368 N GLU A 25 18.203 21.340 19.914 1.00 0.00 N ATOM 369 CA GLU A 25 18.221 21.686 21.348 1.00 0.00 C ATOM 370 C GLU A 25 19.582 22.235 21.819 1.00 0.00 C ATOM 371 O GLU A 25 20.632 21.684 21.475 1.00 0.00 O ATOM 372 CB GLU A 25 17.783 20.451 22.161 1.00 0.00 C ATOM 373 CG GLU A 25 17.680 20.681 23.679 1.00 0.00 C ATOM 374 CD GLU A 25 16.653 21.757 24.066 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.839 22.430 25.107 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.638 21.920 23.346 1.00 0.00 O1- ATOM 0 H GLU A 25 18.907 20.648 19.659 1.00 0.00 H new ATOM 0 HA GLU A 25 17.517 22.501 21.515 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.814 20.116 21.792 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.491 19.643 21.977 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.412 19.742 24.164 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.659 20.969 24.062 1.00 0.00 H new ATOM 383 N CYS A 26 19.572 23.298 22.629 1.00 0.00 N ATOM 384 CA CYS A 26 20.778 23.907 23.208 1.00 0.00 C ATOM 385 C CYS A 26 21.581 22.952 24.121 1.00 0.00 C ATOM 386 O CYS A 26 21.023 22.293 25.008 1.00 0.00 O ATOM 387 CB CYS A 26 20.370 25.185 23.959 1.00 0.00 C ATOM 388 SG CYS A 26 21.677 25.988 24.937 1.00 0.00 S ATOM 0 H CYS A 26 18.711 23.769 22.907 1.00 0.00 H new ATOM 0 HA CYS A 26 21.456 24.147 22.389 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.993 25.905 23.232 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.542 24.942 24.626 1.00 0.00 H new ATOM 393 N LYS A 27 22.911 22.937 23.950 1.00 0.00 N ATOM 394 CA LYS A 27 23.884 22.207 24.779 1.00 0.00 C ATOM 395 C LYS A 27 25.201 22.991 24.917 1.00 0.00 C ATOM 396 O LYS A 27 25.698 23.526 23.924 1.00 0.00 O ATOM 397 CB LYS A 27 24.101 20.803 24.182 1.00 0.00 C ATOM 398 CG LYS A 27 24.649 19.828 25.236 1.00 0.00 C ATOM 399 CD LYS A 27 24.890 18.399 24.723 1.00 0.00 C ATOM 400 CE LYS A 27 23.646 17.749 24.093 1.00 0.00 C ATOM 401 NZ LYS A 27 23.693 16.272 24.214 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.359 23.457 23.196 1.00 0.00 H new ATOM 0 HA LYS A 27 23.490 22.096 25.789 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.159 20.423 23.787 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.796 20.865 23.344 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.588 20.223 25.624 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.950 19.787 26.072 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.692 18.418 23.985 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.233 17.779 25.551 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.748 18.128 24.581 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.580 18.028 23.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.842 15.861 23.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.538 15.911 23.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.732 16.007 25.219 1.00 0.00 H new ATOM 415 N CYS A 28 25.769 23.056 26.124 1.00 0.00 N ATOM 416 CA CYS A 28 27.052 23.724 26.388 1.00 0.00 C ATOM 417 C CYS A 28 28.258 22.771 26.334 1.00 0.00 C ATOM 418 O CYS A 28 28.219 21.659 26.866 1.00 0.00 O ATOM 419 CB CYS A 28 27.026 24.461 27.734 1.00 0.00 C ATOM 420 SG CYS A 28 25.648 25.612 27.980 1.00 0.00 S ATOM 0 H CYS A 28 25.349 22.643 26.956 1.00 0.00 H new ATOM 0 HA CYS A 28 27.180 24.447 25.582 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.001 23.719 28.532 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.959 25.014 27.842 1.00 0.00 H new ATOM 425 N VAL A 29 29.361 23.252 25.756 1.00 0.00 N ATOM 426 CA VAL A 29 30.602 22.501 25.487 1.00 0.00 C ATOM 427 C VAL A 29 31.840 23.331 25.851 1.00 0.00 C ATOM 428 O VAL A 29 31.779 24.558 25.883 1.00 0.00 O ATOM 429 CB VAL A 29 30.668 22.036 24.013 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.463 21.168 23.628 1.00 0.00 C ATOM 431 CG2 VAL A 29 30.778 23.191 23.006 1.00 0.00 C ATOM 0 H VAL A 29 29.422 24.222 25.446 1.00 0.00 H new ATOM 0 HA VAL A 29 30.592 21.613 26.119 1.00 0.00 H new ATOM 0 HB VAL A 29 31.584 21.447 23.957 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.552 20.865 22.585 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.435 20.282 24.262 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.545 21.740 23.763 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.820 22.789 21.994 1.00 0.00 H new ATOM 0 HG22 VAL A 29 29.909 23.842 23.102 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.684 23.763 23.206 1.00 0.00 H new ATOM 441 N TYR A 30 32.976 22.681 26.106 1.00 0.00 N ATOM 442 CA TYR A 30 34.263 23.367 26.295 1.00 0.00 C ATOM 443 C TYR A 30 34.875 23.797 24.942 1.00 0.00 C ATOM 444 O TYR A 30 35.464 24.878 24.842 1.00 0.00 O ATOM 445 CB TYR A 30 35.224 22.460 27.087 1.00 0.00 C ATOM 446 CG TYR A 30 34.715 21.978 28.444 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.000 20.767 28.552 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.988 22.725 29.609 1.00 0.00 C ATOM 449 CE1 TYR A 30 33.558 20.309 29.810 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.554 22.267 30.871 1.00 0.00 C ATOM 451 CZ TYR A 30 33.832 21.056 30.976 1.00 0.00 C ATOM 452 OH TYR A 30 33.484 20.561 32.194 1.00 0.00 O ATOM 0 H TYR A 30 33.034 21.666 26.188 1.00 0.00 H new ATOM 0 HA TYR A 30 34.094 24.278 26.869 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.456 21.588 26.476 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.159 22.999 27.241 1.00 0.00 H new ATOM 0 HD1 TYR A 30 33.790 20.187 27.666 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.533 23.654 29.534 1.00 0.00 H new ATOM 0 HE1 TYR A 30 33.007 19.383 29.882 1.00 0.00 H new ATOM 0 HE2 TYR A 30 34.774 22.842 31.758 1.00 0.00 H new ATOM 0 HH TYR A 30 33.744 21.198 32.892 1.00 0.00 H new ATOM 462 N ASN A 31 34.701 22.979 23.889 1.00 0.00 N ATOM 463 CA ASN A 31 35.166 23.230 22.513 1.00 0.00 C ATOM 464 C ASN A 31 34.245 22.631 21.436 1.00 0.00 C ATOM 465 O ASN A 31 33.794 23.384 20.544 1.00 0.00 O ATOM 466 CB ASN A 31 36.647 22.785 22.363 1.00 0.00 C ATOM 467 CG ASN A 31 37.043 21.418 22.908 1.00 0.00 C ATOM 468 OD1 ASN A 31 37.968 21.291 23.702 1.00 0.00 O ATOM 469 ND2 ASN A 31 36.385 20.361 22.506 1.00 0.00 N ATOM 470 OXT ASN A 31 34.022 21.400 21.451 1.00 0.00 O1- ATOM 0 H ASN A 31 34.212 22.088 23.977 1.00 0.00 H new ATOM 0 HA ASN A 31 35.116 24.305 22.339 1.00 0.00 H new ATOM 0 HB2 ASN A 31 36.896 22.806 21.302 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.271 23.533 22.852 1.00 0.00 H new ATOM 0 HD21 ASN A 31 36.643 19.437 22.853 1.00 0.00 H new ATOM 0 HD22 ASN A 31 35.614 20.461 21.845 1.00 0.00 H new TER 477 ASN A 31