USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 Set 1.1: A 1 GLY N :NH3+ -163:sc= 0.261 (180deg=0) USER MOD Set 1.2: A 2 SER OG : rot 180:sc= 0.0473 USER MOD Single : A 6 ASN : amide:sc= -0.21 K(o=-0.21,f=-2.9) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -112:sc= 1.18 (180deg=-0.229) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 39.249 24.468 10.908 1.00 0.00 N ATOM 2 CA GLY A 1 37.960 23.800 11.128 1.00 0.00 C ATOM 3 C GLY A 1 37.324 24.316 12.403 1.00 0.00 C ATOM 4 O GLY A 1 36.983 25.498 12.445 1.00 0.00 O ATOM 0 H1 GLY A 1 39.543 24.339 9.919 1.00 0.00 H new ATOM 0 H2 GLY A 1 39.153 25.484 11.111 1.00 0.00 H new ATOM 0 H3 GLY A 1 39.966 24.056 11.539 1.00 0.00 H new ATOM 0 HA2 GLY A 1 37.297 23.981 10.282 1.00 0.00 H new ATOM 0 HA3 GLY A 1 38.106 22.722 11.194 1.00 0.00 H new ATOM 10 N SER A 2 37.174 23.511 13.462 1.00 0.00 N ATOM 11 CA SER A 2 37.593 22.094 13.599 1.00 0.00 C ATOM 12 C SER A 2 36.777 21.312 14.649 1.00 0.00 C ATOM 13 O SER A 2 36.050 21.914 15.441 1.00 0.00 O ATOM 14 CB SER A 2 39.073 22.025 14.011 1.00 0.00 C ATOM 15 OG SER A 2 39.894 22.489 12.960 1.00 0.00 O ATOM 0 H SER A 2 36.725 23.849 14.313 1.00 0.00 H new ATOM 0 HA SER A 2 37.421 21.636 12.625 1.00 0.00 H new ATOM 0 HB2 SER A 2 39.238 22.628 14.904 1.00 0.00 H new ATOM 0 HB3 SER A 2 39.340 20.999 14.265 1.00 0.00 H new ATOM 0 HG SER A 2 40.834 22.442 13.234 1.00 0.00 H new ATOM 21 N ALA A 3 36.939 19.981 14.669 1.00 0.00 N ATOM 22 CA ALA A 3 36.549 19.036 15.730 1.00 0.00 C ATOM 23 C ALA A 3 35.225 19.351 16.466 1.00 0.00 C ATOM 24 O ALA A 3 35.222 19.747 17.638 1.00 0.00 O ATOM 25 CB ALA A 3 37.742 18.873 16.685 1.00 0.00 C ATOM 0 H ALA A 3 37.379 19.499 13.885 1.00 0.00 H new ATOM 0 HA ALA A 3 36.311 18.088 15.247 1.00 0.00 H new ATOM 0 HB1 ALA A 3 37.478 18.177 17.481 1.00 0.00 H new ATOM 0 HB2 ALA A 3 38.599 18.486 16.134 1.00 0.00 H new ATOM 0 HB3 ALA A 3 37.996 19.840 17.118 1.00 0.00 H new ATOM 31 N PHE A 4 34.084 19.175 15.794 1.00 0.00 N ATOM 32 CA PHE A 4 32.761 19.438 16.378 1.00 0.00 C ATOM 33 C PHE A 4 31.689 18.482 15.833 1.00 0.00 C ATOM 34 O PHE A 4 31.647 18.209 14.632 1.00 0.00 O ATOM 35 CB PHE A 4 32.387 20.915 16.164 1.00 0.00 C ATOM 36 CG PHE A 4 31.601 21.526 17.309 1.00 0.00 C ATOM 37 CD1 PHE A 4 32.288 22.037 18.427 1.00 0.00 C ATOM 38 CD2 PHE A 4 30.195 21.597 17.268 1.00 0.00 C ATOM 39 CE1 PHE A 4 31.578 22.621 19.491 1.00 0.00 C ATOM 40 CE2 PHE A 4 29.484 22.176 18.334 1.00 0.00 C ATOM 41 CZ PHE A 4 30.176 22.692 19.445 1.00 0.00 C ATOM 0 H PHE A 4 34.049 18.846 14.829 1.00 0.00 H new ATOM 0 HA PHE A 4 32.810 19.247 17.450 1.00 0.00 H new ATOM 0 HB2 PHE A 4 33.300 21.492 16.015 1.00 0.00 H new ATOM 0 HB3 PHE A 4 31.802 21.002 15.248 1.00 0.00 H new ATOM 0 HD1 PHE A 4 33.366 21.980 18.467 1.00 0.00 H new ATOM 0 HD2 PHE A 4 29.661 21.205 16.415 1.00 0.00 H new ATOM 0 HE1 PHE A 4 32.111 23.015 20.344 1.00 0.00 H new ATOM 0 HE2 PHE A 4 28.406 22.225 18.300 1.00 0.00 H new ATOM 0 HZ PHE A 4 29.630 23.142 20.261 1.00 0.00 H new ATOM 51 N CYS A 5 30.814 17.970 16.701 1.00 0.00 N ATOM 52 CA CYS A 5 29.671 17.125 16.360 1.00 0.00 C ATOM 53 C CYS A 5 28.656 17.848 15.446 1.00 0.00 C ATOM 54 O CYS A 5 28.673 19.079 15.354 1.00 0.00 O ATOM 55 CB CYS A 5 29.027 16.682 17.682 1.00 0.00 C ATOM 56 SG CYS A 5 28.405 18.003 18.768 1.00 0.00 S ATOM 0 H CYS A 5 30.887 18.141 17.704 1.00 0.00 H new ATOM 0 HA CYS A 5 30.007 16.261 15.787 1.00 0.00 H new ATOM 0 HB2 CYS A 5 28.198 16.013 17.450 1.00 0.00 H new ATOM 0 HB3 CYS A 5 29.760 16.099 18.240 1.00 0.00 H new ATOM 61 N ASN A 6 27.763 17.116 14.764 1.00 0.00 N ATOM 62 CA ASN A 6 26.696 17.738 13.968 1.00 0.00 C ATOM 63 C ASN A 6 25.754 18.568 14.864 1.00 0.00 C ATOM 64 O ASN A 6 25.046 18.017 15.710 1.00 0.00 O ATOM 65 CB ASN A 6 25.927 16.676 13.157 1.00 0.00 C ATOM 66 CG ASN A 6 24.844 17.286 12.273 1.00 0.00 C ATOM 67 OD1 ASN A 6 24.700 18.493 12.151 1.00 0.00 O ATOM 68 ND2 ASN A 6 24.051 16.493 11.599 1.00 0.00 N ATOM 0 H ASN A 6 27.759 16.096 14.748 1.00 0.00 H new ATOM 0 HA ASN A 6 27.154 18.424 13.255 1.00 0.00 H new ATOM 0 HB2 ASN A 6 26.629 16.120 12.535 1.00 0.00 H new ATOM 0 HB3 ASN A 6 25.472 15.960 13.842 1.00 0.00 H new ATOM 0 HD21 ASN A 6 23.334 16.887 10.990 1.00 0.00 H new ATOM 0 HD22 ASN A 6 24.150 15.481 11.683 1.00 0.00 H new ATOM 75 N LEU A 7 25.709 19.889 14.660 1.00 0.00 N ATOM 76 CA LEU A 7 24.948 20.800 15.519 1.00 0.00 C ATOM 77 C LEU A 7 23.435 20.517 15.465 1.00 0.00 C ATOM 78 O LEU A 7 22.761 20.551 16.497 1.00 0.00 O ATOM 79 CB LEU A 7 25.282 22.249 15.117 1.00 0.00 C ATOM 80 CG LEU A 7 24.790 23.303 16.129 1.00 0.00 C ATOM 81 CD1 LEU A 7 25.615 23.286 17.422 1.00 0.00 C ATOM 82 CD2 LEU A 7 24.903 24.696 15.513 1.00 0.00 C ATOM 0 H LEU A 7 26.198 20.355 13.896 1.00 0.00 H new ATOM 0 HA LEU A 7 25.238 20.641 16.558 1.00 0.00 H new ATOM 0 HB2 LEU A 7 26.362 22.345 15.002 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.838 22.458 14.144 1.00 0.00 H new ATOM 0 HG LEU A 7 23.755 23.061 16.370 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.234 24.044 18.107 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.539 22.304 17.889 1.00 0.00 H new ATOM 0 HD13 LEU A 7 26.659 23.498 17.190 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.555 25.440 16.229 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.943 24.897 15.257 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.292 24.746 14.612 1.00 0.00 H new ATOM 94 N ALA A 8 22.918 20.144 14.289 1.00 0.00 N ATOM 95 CA ALA A 8 21.513 19.787 14.076 1.00 0.00 C ATOM 96 C ALA A 8 21.114 18.452 14.744 1.00 0.00 C ATOM 97 O ALA A 8 19.932 18.204 14.986 1.00 0.00 O ATOM 98 CB ALA A 8 21.283 19.743 12.564 1.00 0.00 C ATOM 0 H ALA A 8 23.479 20.081 13.440 1.00 0.00 H new ATOM 0 HA ALA A 8 20.878 20.536 14.550 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.245 19.480 12.361 1.00 0.00 H new ATOM 0 HB2 ALA A 8 21.500 20.721 12.134 1.00 0.00 H new ATOM 0 HB3 ALA A 8 21.940 18.997 12.118 1.00 0.00 H new ATOM 104 N ALA A 9 22.089 17.611 15.107 1.00 0.00 N ATOM 105 CA ALA A 9 21.875 16.407 15.910 1.00 0.00 C ATOM 106 C ALA A 9 22.016 16.670 17.425 1.00 0.00 C ATOM 107 O ALA A 9 21.769 15.758 18.214 1.00 0.00 O ATOM 108 CB ALA A 9 22.840 15.321 15.420 1.00 0.00 C ATOM 0 H ALA A 9 23.065 17.753 14.845 1.00 0.00 H new ATOM 0 HA ALA A 9 20.847 16.069 15.776 1.00 0.00 H new ATOM 0 HB1 ALA A 9 22.696 14.414 16.007 1.00 0.00 H new ATOM 0 HB2 ALA A 9 22.645 15.108 14.369 1.00 0.00 H new ATOM 0 HB3 ALA A 9 23.867 15.668 15.535 1.00 0.00 H new ATOM 114 N CYS A 10 22.378 17.894 17.838 1.00 0.00 N ATOM 115 CA CYS A 10 22.777 18.203 19.215 1.00 0.00 C ATOM 116 C CYS A 10 21.938 19.313 19.868 1.00 0.00 C ATOM 117 O CYS A 10 21.276 19.064 20.876 1.00 0.00 O ATOM 118 CB CYS A 10 24.279 18.521 19.220 1.00 0.00 C ATOM 119 SG CYS A 10 24.997 18.792 20.863 1.00 0.00 S ATOM 0 H CYS A 10 22.401 18.703 17.218 1.00 0.00 H new ATOM 0 HA CYS A 10 22.582 17.329 19.836 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.811 17.701 18.738 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.449 19.411 18.614 1.00 0.00 H new ATOM 124 N GLU A 11 21.872 20.518 19.287 1.00 0.00 N ATOM 125 CA GLU A 11 21.058 21.620 19.837 1.00 0.00 C ATOM 126 C GLU A 11 19.576 21.230 19.917 1.00 0.00 C ATOM 127 O GLU A 11 18.923 21.451 20.936 1.00 0.00 O ATOM 128 CB GLU A 11 21.214 22.880 18.970 1.00 0.00 C ATOM 129 CG GLU A 11 22.560 23.591 19.166 1.00 0.00 C ATOM 130 CD GLU A 11 22.582 24.544 20.368 1.00 0.00 C ATOM 131 OE1 GLU A 11 21.963 24.261 21.416 1.00 0.00 O ATOM 132 OE2 GLU A 11 23.194 25.634 20.258 1.00 0.00 O ATOM 0 H GLU A 11 22.374 20.759 18.432 1.00 0.00 H new ATOM 0 HA GLU A 11 21.415 21.827 20.846 1.00 0.00 H new ATOM 0 HB2 GLU A 11 21.106 22.606 17.921 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.407 23.575 19.203 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.342 22.842 19.292 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.800 24.153 18.263 1.00 0.00 H new ATOM 139 N LEU A 12 19.071 20.539 18.889 1.00 0.00 N ATOM 140 CA LEU A 12 17.689 20.061 18.833 1.00 0.00 C ATOM 141 C LEU A 12 17.371 18.947 19.850 1.00 0.00 C ATOM 142 O LEU A 12 16.195 18.659 20.070 1.00 0.00 O ATOM 143 CB LEU A 12 17.338 19.648 17.388 1.00 0.00 C ATOM 144 CG LEU A 12 17.521 20.753 16.323 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.032 20.261 14.962 1.00 0.00 C ATOM 146 CD2 LEU A 12 16.754 22.037 16.650 1.00 0.00 C ATOM 0 H LEU A 12 19.619 20.294 18.064 1.00 0.00 H new ATOM 0 HA LEU A 12 17.050 20.892 19.131 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.956 18.794 17.111 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.301 19.312 17.365 1.00 0.00 H new ATOM 0 HG LEU A 12 18.587 20.978 16.310 1.00 0.00 H new ATOM 0 HD11 LEU A 12 17.166 21.049 14.221 1.00 0.00 H new ATOM 0 HD12 LEU A 12 17.605 19.382 14.666 1.00 0.00 H new ATOM 0 HD13 LEU A 12 15.976 20.001 15.027 1.00 0.00 H new ATOM 0 HD21 LEU A 12 16.924 22.773 15.864 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.688 21.817 16.717 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.103 22.437 17.602 1.00 0.00 H new ATOM 158 N SER A 13 18.360 18.352 20.529 1.00 0.00 N ATOM 159 CA SER A 13 18.132 17.492 21.707 1.00 0.00 C ATOM 160 C SER A 13 18.075 18.278 23.026 1.00 0.00 C ATOM 161 O SER A 13 17.456 17.815 23.986 1.00 0.00 O ATOM 162 CB SER A 13 19.238 16.442 21.831 1.00 0.00 C ATOM 163 OG SER A 13 19.211 15.523 20.755 1.00 0.00 O ATOM 0 H SER A 13 19.344 18.451 20.280 1.00 0.00 H new ATOM 0 HA SER A 13 17.163 17.021 21.544 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.208 16.938 21.862 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.125 15.904 22.772 1.00 0.00 H new ATOM 0 HG SER A 13 19.932 14.868 20.866 1.00 0.00 H new ATOM 169 N CYS A 14 18.707 19.450 23.092 1.00 0.00 N ATOM 170 CA CYS A 14 18.922 20.208 24.327 1.00 0.00 C ATOM 171 C CYS A 14 17.929 21.378 24.513 1.00 0.00 C ATOM 172 O CYS A 14 17.428 21.587 25.618 1.00 0.00 O ATOM 173 CB CYS A 14 20.384 20.680 24.315 1.00 0.00 C ATOM 174 SG CYS A 14 21.672 19.386 24.413 1.00 0.00 S ATOM 0 H CYS A 14 19.094 19.911 22.268 1.00 0.00 H new ATOM 0 HA CYS A 14 18.731 19.565 25.186 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.548 21.253 23.403 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.526 21.364 25.151 1.00 0.00 H new ATOM 179 N ARG A 15 17.591 22.133 23.455 1.00 0.00 N ATOM 180 CA ARG A 15 16.910 23.442 23.576 1.00 0.00 C ATOM 181 C ARG A 15 15.516 23.400 24.211 1.00 0.00 C ATOM 182 O ARG A 15 15.177 24.311 24.970 1.00 0.00 O ATOM 183 CB ARG A 15 16.877 24.134 22.202 1.00 0.00 C ATOM 184 CG ARG A 15 18.260 24.618 21.733 1.00 0.00 C ATOM 185 CD ARG A 15 18.771 25.813 22.544 1.00 0.00 C ATOM 186 NE ARG A 15 20.103 26.225 22.075 1.00 0.00 N ATOM 187 CZ ARG A 15 20.607 27.442 22.053 1.00 0.00 C ATOM 188 NH1 ARG A 15 19.925 28.502 22.371 1.00 0.00 N ATOM 189 NH2 ARG A 15 21.840 27.641 21.708 1.00 0.00 N ATOM 0 H ARG A 15 17.780 21.858 22.491 1.00 0.00 H new ATOM 0 HA ARG A 15 17.503 24.024 24.282 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.472 23.442 21.464 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.198 24.985 22.247 1.00 0.00 H new ATOM 0 HG2 ARG A 15 18.974 23.798 21.812 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.207 24.894 20.680 1.00 0.00 H new ATOM 0 HD2 ARG A 15 18.074 26.646 22.453 1.00 0.00 H new ATOM 0 HD3 ARG A 15 18.817 25.549 23.601 1.00 0.00 H new ATOM 0 HE ARG A 15 20.707 25.481 21.726 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.949 28.414 22.655 1.00 0.00 H new ATOM 0 HH12 ARG A 15 20.366 29.421 22.336 1.00 0.00 H new ATOM 0 HH21 ARG A 15 22.431 26.851 21.450 1.00 0.00 H new ATOM 0 HH22 ARG A 15 22.219 28.588 21.695 1.00 0.00 H new ATOM 203 N SER A 16 14.735 22.337 24.006 1.00 0.00 N ATOM 204 CA SER A 16 13.435 22.140 24.679 1.00 0.00 C ATOM 205 C SER A 16 13.533 21.809 26.183 1.00 0.00 C ATOM 206 O SER A 16 12.502 21.693 26.846 1.00 0.00 O ATOM 207 CB SER A 16 12.605 21.075 23.957 1.00 0.00 C ATOM 208 OG SER A 16 12.239 21.508 22.657 1.00 0.00 O ATOM 0 H SER A 16 14.982 21.581 23.367 1.00 0.00 H new ATOM 0 HA SER A 16 12.935 23.107 24.620 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.176 20.149 23.888 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.708 20.854 24.536 1.00 0.00 H new ATOM 0 HG SER A 16 11.711 20.810 22.216 1.00 0.00 H new ATOM 214 N LEU A 17 14.748 21.686 26.739 1.00 0.00 N ATOM 215 CA LEU A 17 15.015 21.574 28.183 1.00 0.00 C ATOM 216 C LEU A 17 15.422 22.923 28.819 1.00 0.00 C ATOM 217 O LEU A 17 15.553 23.021 30.041 1.00 0.00 O ATOM 218 CB LEU A 17 16.111 20.519 28.442 1.00 0.00 C ATOM 219 CG LEU A 17 15.971 19.188 27.685 1.00 0.00 C ATOM 220 CD1 LEU A 17 17.113 18.247 28.073 1.00 0.00 C ATOM 221 CD2 LEU A 17 14.647 18.481 27.983 1.00 0.00 C ATOM 0 H LEU A 17 15.600 21.661 26.179 1.00 0.00 H new ATOM 0 HA LEU A 17 14.083 21.262 28.655 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.075 20.958 28.186 1.00 0.00 H new ATOM 0 HB3 LEU A 17 16.133 20.304 29.510 1.00 0.00 H new ATOM 0 HG LEU A 17 16.002 19.427 26.622 1.00 0.00 H new ATOM 0 HD11 LEU A 17 17.008 17.306 27.533 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.067 18.708 27.817 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.079 18.056 29.146 1.00 0.00 H new ATOM 0 HD21 LEU A 17 14.599 17.547 27.423 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.580 18.269 29.050 1.00 0.00 H new ATOM 0 HD23 LEU A 17 13.817 19.123 27.688 1.00 0.00 H new ATOM 233 N GLY A 18 15.662 23.955 28.002 1.00 0.00 N ATOM 234 CA GLY A 18 16.154 25.267 28.439 1.00 0.00 C ATOM 235 C GLY A 18 17.678 25.429 28.463 1.00 0.00 C ATOM 236 O GLY A 18 18.146 26.499 28.859 1.00 0.00 O ATOM 0 H GLY A 18 15.516 23.900 26.994 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.736 26.029 27.781 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.770 25.464 29.440 1.00 0.00 H new ATOM 240 N LEU A 19 18.461 24.434 28.025 1.00 0.00 N ATOM 241 CA LEU A 19 19.930 24.528 27.933 1.00 0.00 C ATOM 242 C LEU A 19 20.460 24.315 26.501 1.00 0.00 C ATOM 243 O LEU A 19 19.730 23.893 25.604 1.00 0.00 O ATOM 244 CB LEU A 19 20.622 23.672 29.025 1.00 0.00 C ATOM 245 CG LEU A 19 20.327 22.159 29.151 1.00 0.00 C ATOM 246 CD1 LEU A 19 19.157 21.859 30.089 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.030 21.501 27.814 1.00 0.00 C ATOM 0 H LEU A 19 18.093 23.533 27.721 1.00 0.00 H new ATOM 0 HA LEU A 19 20.211 25.558 28.154 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.697 23.778 28.881 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.383 24.126 29.987 1.00 0.00 H new ATOM 0 HG LEU A 19 21.245 21.743 29.566 1.00 0.00 H new ATOM 0 HD11 LEU A 19 18.997 20.782 30.138 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.383 22.238 31.086 1.00 0.00 H new ATOM 0 HD13 LEU A 19 18.256 22.343 29.713 1.00 0.00 H new ATOM 0 HD21 LEU A 19 19.831 20.440 27.967 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.157 21.973 27.362 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.888 21.618 27.152 1.00 0.00 H new ATOM 259 N LEU A 20 21.743 24.625 26.287 1.00 0.00 N ATOM 260 CA LEU A 20 22.403 24.580 24.980 1.00 0.00 C ATOM 261 C LEU A 20 23.079 23.221 24.744 1.00 0.00 C ATOM 262 O LEU A 20 23.665 22.640 25.662 1.00 0.00 O ATOM 263 CB LEU A 20 23.433 25.718 24.816 1.00 0.00 C ATOM 264 CG LEU A 20 22.952 27.173 25.003 1.00 0.00 C ATOM 265 CD1 LEU A 20 22.797 27.590 26.469 1.00 0.00 C ATOM 266 CD2 LEU A 20 23.991 28.118 24.391 1.00 0.00 C ATOM 0 H LEU A 20 22.366 24.922 27.038 1.00 0.00 H new ATOM 0 HA LEU A 20 21.624 24.718 24.230 1.00 0.00 H new ATOM 0 HB2 LEU A 20 24.240 25.541 25.527 1.00 0.00 H new ATOM 0 HB3 LEU A 20 23.863 25.636 23.818 1.00 0.00 H new ATOM 0 HG LEU A 20 21.975 27.232 24.523 1.00 0.00 H new ATOM 0 HD11 LEU A 20 22.456 28.624 26.519 1.00 0.00 H new ATOM 0 HD12 LEU A 20 22.067 26.943 26.956 1.00 0.00 H new ATOM 0 HD13 LEU A 20 23.757 27.500 26.976 1.00 0.00 H new ATOM 0 HD21 LEU A 20 23.663 29.150 24.517 1.00 0.00 H new ATOM 0 HD22 LEU A 20 24.949 27.978 24.891 1.00 0.00 H new ATOM 0 HD23 LEU A 20 24.101 27.899 23.329 1.00 0.00 H new ATOM 278 N GLY A 21 23.052 22.749 23.498 1.00 0.00 N ATOM 279 CA GLY A 21 23.736 21.538 23.044 1.00 0.00 C ATOM 280 C GLY A 21 25.116 21.831 22.472 1.00 0.00 C ATOM 281 O GLY A 21 25.234 22.537 21.471 1.00 0.00 O ATOM 0 H GLY A 21 22.536 23.215 22.752 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.832 20.843 23.879 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.129 21.044 22.286 1.00 0.00 H new ATOM 285 N LYS A 22 26.153 21.282 23.118 1.00 0.00 N ATOM 286 CA LYS A 22 27.582 21.431 22.757 1.00 0.00 C ATOM 287 C LYS A 22 28.363 20.102 22.893 1.00 0.00 C ATOM 288 O LYS A 22 27.806 19.089 23.313 1.00 0.00 O ATOM 289 CB LYS A 22 28.217 22.568 23.596 1.00 0.00 C ATOM 290 CG LYS A 22 27.508 23.939 23.539 1.00 0.00 C ATOM 291 CD LYS A 22 27.491 24.609 22.151 1.00 0.00 C ATOM 292 CE LYS A 22 26.439 25.729 22.131 1.00 0.00 C ATOM 293 NZ LYS A 22 25.920 26.008 20.770 1.00 0.00 N ATOM 0 H LYS A 22 26.021 20.696 23.942 1.00 0.00 H new ATOM 0 HA LYS A 22 27.642 21.703 21.703 1.00 0.00 H new ATOM 0 HB2 LYS A 22 28.254 22.245 24.636 1.00 0.00 H new ATOM 0 HB3 LYS A 22 29.247 22.702 23.266 1.00 0.00 H new ATOM 0 HG2 LYS A 22 26.479 23.813 23.877 1.00 0.00 H new ATOM 0 HG3 LYS A 22 27.995 24.612 24.244 1.00 0.00 H new ATOM 0 HD2 LYS A 22 28.475 25.017 21.921 1.00 0.00 H new ATOM 0 HD3 LYS A 22 27.265 23.870 21.382 1.00 0.00 H new ATOM 0 HE2 LYS A 22 25.609 25.453 22.781 1.00 0.00 H new ATOM 0 HE3 LYS A 22 26.877 26.639 22.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 26.237 26.950 20.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 26.278 25.290 20.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 24.880 25.980 20.782 1.00 0.00 H new ATOM 307 N CYS A 23 29.637 20.088 22.487 1.00 0.00 N ATOM 308 CA CYS A 23 30.515 18.905 22.486 1.00 0.00 C ATOM 309 C CYS A 23 32.016 19.280 22.434 1.00 0.00 C ATOM 310 O CYS A 23 32.371 20.341 21.915 1.00 0.00 O ATOM 311 CB CYS A 23 30.130 18.010 21.295 1.00 0.00 C ATOM 312 SG CYS A 23 30.034 18.836 19.683 1.00 0.00 S ATOM 0 H CYS A 23 30.104 20.925 22.138 1.00 0.00 H new ATOM 0 HA CYS A 23 30.372 18.367 23.423 1.00 0.00 H new ATOM 0 HB2 CYS A 23 30.856 17.200 21.224 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.163 17.553 21.506 1.00 0.00 H new ATOM 317 N ILE A 24 32.903 18.411 22.937 1.00 0.00 N ATOM 318 CA ILE A 24 34.379 18.598 22.966 1.00 0.00 C ATOM 319 C ILE A 24 35.135 17.411 22.345 1.00 0.00 C ATOM 320 O ILE A 24 36.143 17.597 21.657 1.00 0.00 O ATOM 321 CB ILE A 24 34.862 18.816 24.421 1.00 0.00 C ATOM 322 CG1 ILE A 24 34.230 20.051 25.086 1.00 0.00 C ATOM 323 CG2 ILE A 24 36.396 18.903 24.535 1.00 0.00 C ATOM 324 CD1 ILE A 24 34.669 21.415 24.533 1.00 0.00 C ATOM 0 H ILE A 24 32.614 17.525 23.352 1.00 0.00 H new ATOM 0 HA ILE A 24 34.599 19.480 22.364 1.00 0.00 H new ATOM 0 HB ILE A 24 34.525 17.928 24.956 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.147 19.975 24.991 1.00 0.00 H new ATOM 0 HG13 ILE A 24 34.460 20.023 26.151 1.00 0.00 H new ATOM 0 HG21 ILE A 24 36.675 19.056 25.577 1.00 0.00 H new ATOM 0 HG22 ILE A 24 36.841 17.976 24.172 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.759 19.738 23.936 1.00 0.00 H new ATOM 0 HD11 ILE A 24 34.159 22.210 25.078 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.747 21.526 24.653 1.00 0.00 H new ATOM 0 HD13 ILE A 24 34.413 21.478 23.475 1.00 0.00 H new ATOM 336 N GLY A 25 34.649 16.190 22.576 1.00 0.00 N ATOM 337 CA GLY A 25 35.125 14.948 21.961 1.00 0.00 C ATOM 338 C GLY A 25 34.170 14.449 20.877 1.00 0.00 C ATOM 339 O GLY A 25 34.013 13.241 20.722 1.00 0.00 O ATOM 0 H GLY A 25 33.879 16.032 23.226 1.00 0.00 H new ATOM 0 HA2 GLY A 25 36.112 15.112 21.529 1.00 0.00 H new ATOM 0 HA3 GLY A 25 35.236 14.182 22.728 1.00 0.00 H new ATOM 343 N GLU A 26 33.465 15.358 20.195 1.00 0.00 N ATOM 344 CA GLU A 26 32.414 15.040 19.220 1.00 0.00 C ATOM 345 C GLU A 26 31.316 14.090 19.757 1.00 0.00 C ATOM 346 O GLU A 26 30.789 13.259 19.021 1.00 0.00 O ATOM 347 CB GLU A 26 33.016 14.597 17.870 1.00 0.00 C ATOM 348 CG GLU A 26 33.889 15.682 17.223 1.00 0.00 C ATOM 349 CD GLU A 26 34.441 15.198 15.881 1.00 0.00 C ATOM 350 OE1 GLU A 26 35.514 14.549 15.860 1.00 0.00 O ATOM 351 OE2 GLU A 26 33.803 15.447 14.829 1.00 0.00 O ATOM 0 H GLU A 26 33.613 16.361 20.308 1.00 0.00 H new ATOM 0 HA GLU A 26 31.875 15.969 19.035 1.00 0.00 H new ATOM 0 HB2 GLU A 26 33.614 13.698 18.021 1.00 0.00 H new ATOM 0 HB3 GLU A 26 32.209 14.331 17.187 1.00 0.00 H new ATOM 0 HG2 GLU A 26 33.302 16.589 17.076 1.00 0.00 H new ATOM 0 HG3 GLU A 26 34.712 15.940 17.889 1.00 0.00 H new ATOM 358 N GLU A 27 30.945 14.205 21.037 1.00 0.00 N ATOM 359 CA GLU A 27 29.749 13.583 21.628 1.00 0.00 C ATOM 360 C GLU A 27 28.888 14.671 22.289 1.00 0.00 C ATOM 361 O GLU A 27 29.403 15.487 23.054 1.00 0.00 O ATOM 362 CB GLU A 27 30.148 12.444 22.592 1.00 0.00 C ATOM 363 CG GLU A 27 28.922 11.696 23.140 1.00 0.00 C ATOM 364 CD GLU A 27 29.302 10.418 23.898 1.00 0.00 C ATOM 365 OE1 GLU A 27 29.871 10.489 25.016 1.00 0.00 O ATOM 366 OE2 GLU A 27 28.992 9.302 23.411 1.00 0.00 O ATOM 0 H GLU A 27 31.483 14.749 21.712 1.00 0.00 H new ATOM 0 HA GLU A 27 29.142 13.116 20.852 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.799 11.741 22.072 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.722 12.856 23.422 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.365 12.356 23.805 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.258 11.441 22.314 1.00 0.00 H new ATOM 373 N CYS A 28 27.593 14.740 21.969 1.00 0.00 N ATOM 374 CA CYS A 28 26.717 15.834 22.379 1.00 0.00 C ATOM 375 C CYS A 28 26.290 15.715 23.848 1.00 0.00 C ATOM 376 O CYS A 28 25.568 14.779 24.221 1.00 0.00 O ATOM 377 CB CYS A 28 25.486 15.866 21.472 1.00 0.00 C ATOM 378 SG CYS A 28 24.324 17.185 21.909 1.00 0.00 S ATOM 0 H CYS A 28 27.121 14.028 21.412 1.00 0.00 H new ATOM 0 HA CYS A 28 27.275 16.765 22.282 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.806 15.998 20.438 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.975 14.905 21.527 1.00 0.00 H new ATOM 383 N LYS A 29 26.706 16.692 24.657 1.00 0.00 N ATOM 384 CA LYS A 29 26.450 16.799 26.100 1.00 0.00 C ATOM 385 C LYS A 29 26.060 18.240 26.454 1.00 0.00 C ATOM 386 O LYS A 29 26.823 19.176 26.198 1.00 0.00 O ATOM 387 CB LYS A 29 27.707 16.347 26.871 1.00 0.00 C ATOM 388 CG LYS A 29 28.150 14.894 26.596 1.00 0.00 C ATOM 389 CD LYS A 29 27.175 13.814 27.101 1.00 0.00 C ATOM 390 CE LYS A 29 27.310 13.605 28.612 1.00 0.00 C ATOM 391 NZ LYS A 29 28.462 12.731 28.940 1.00 0.00 N ATOM 0 H LYS A 29 27.261 17.473 24.307 1.00 0.00 H new ATOM 0 HA LYS A 29 25.620 16.152 26.384 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.530 17.016 26.620 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.520 16.459 27.939 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.285 14.768 25.522 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.122 14.732 27.061 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.152 14.104 26.862 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.369 12.875 26.583 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.433 14.570 29.104 1.00 0.00 H new ATOM 0 HE3 LYS A 29 26.394 13.162 29.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 28.524 12.611 29.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 28.332 11.802 28.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 29.339 13.166 28.589 1.00 0.00 H new ATOM 405 N CYS A 30 24.862 18.444 26.999 1.00 0.00 N ATOM 406 CA CYS A 30 24.313 19.786 27.183 1.00 0.00 C ATOM 407 C CYS A 30 24.968 20.548 28.357 1.00 0.00 C ATOM 408 O CYS A 30 25.416 19.946 29.339 1.00 0.00 O ATOM 409 CB CYS A 30 22.793 19.750 27.347 1.00 0.00 C ATOM 410 SG CYS A 30 21.747 18.651 26.325 1.00 0.00 S ATOM 0 H CYS A 30 24.251 17.694 27.322 1.00 0.00 H new ATOM 0 HA CYS A 30 24.552 20.337 26.273 1.00 0.00 H new ATOM 0 HB2 CYS A 30 22.593 19.499 28.389 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.433 20.767 27.189 1.00 0.00 H new ATOM 415 N VAL A 31 25.008 21.881 28.263 1.00 0.00 N ATOM 416 CA VAL A 31 25.753 22.752 29.198 1.00 0.00 C ATOM 417 C VAL A 31 24.980 23.090 30.495 1.00 0.00 C ATOM 418 O VAL A 31 23.744 23.136 30.480 1.00 0.00 O ATOM 419 CB VAL A 31 26.241 24.044 28.504 1.00 0.00 C ATOM 420 CG1 VAL A 31 26.994 23.751 27.199 1.00 0.00 C ATOM 421 CG2 VAL A 31 25.101 25.020 28.198 1.00 0.00 C ATOM 0 H VAL A 31 24.521 22.398 27.530 1.00 0.00 H new ATOM 0 HA VAL A 31 26.619 22.165 29.504 1.00 0.00 H new ATOM 0 HB VAL A 31 26.919 24.508 29.220 1.00 0.00 H new ATOM 0 HG11 VAL A 31 27.318 24.689 26.747 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.865 23.132 27.413 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.335 23.224 26.509 1.00 0.00 H new ATOM 0 HG21 VAL A 31 25.503 25.908 27.711 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.379 24.540 27.538 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.609 25.307 29.127 1.00 0.00 H new ATOM 431 N PRO A 32 25.669 23.392 31.616 1.00 0.00 N ATOM 432 CA PRO A 32 25.039 23.928 32.822 1.00 0.00 C ATOM 433 C PRO A 32 24.585 25.389 32.629 1.00 0.00 C ATOM 434 O PRO A 32 25.307 26.217 32.062 1.00 0.00 O ATOM 435 CB PRO A 32 26.091 23.790 33.927 1.00 0.00 C ATOM 436 CG PRO A 32 27.411 23.913 33.169 1.00 0.00 C ATOM 437 CD PRO A 32 27.106 23.249 31.824 1.00 0.00 C ATOM 0 HA PRO A 32 24.128 23.385 33.075 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.986 24.569 34.682 1.00 0.00 H new ATOM 0 HB3 PRO A 32 26.010 22.833 34.443 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.709 24.954 33.046 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.224 23.409 33.692 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.665 23.726 31.019 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.395 22.198 31.834 1.00 0.00 H new ATOM 445 N TYR A 33 23.394 25.716 33.138 1.00 0.00 N ATOM 446 CA TYR A 33 22.742 27.033 33.035 1.00 0.00 C ATOM 447 C TYR A 33 22.783 27.778 34.373 1.00 0.00 C ATOM 448 O TYR A 33 22.137 27.322 35.345 1.00 0.00 O ATOM 449 CB TYR A 33 21.324 26.810 32.477 1.00 0.00 C ATOM 450 CG TYR A 33 20.604 28.047 31.971 1.00 0.00 C ATOM 451 CD1 TYR A 33 20.728 28.434 30.620 1.00 0.00 C ATOM 452 CD2 TYR A 33 19.755 28.770 32.829 1.00 0.00 C ATOM 453 CE1 TYR A 33 19.997 29.535 30.126 1.00 0.00 C ATOM 454 CE2 TYR A 33 19.033 29.878 32.341 1.00 0.00 C ATOM 455 CZ TYR A 33 19.145 30.257 30.988 1.00 0.00 C ATOM 456 OH TYR A 33 18.431 31.319 30.534 1.00 0.00 O ATOM 457 OXT TYR A 33 23.529 28.777 34.498 1.00 0.00 O ATOM 0 H TYR A 33 22.830 25.043 33.657 1.00 0.00 H new ATOM 0 HA TYR A 33 23.277 27.688 32.347 1.00 0.00 H new ATOM 0 HB2 TYR A 33 21.386 26.091 31.660 1.00 0.00 H new ATOM 0 HB3 TYR A 33 20.716 26.354 33.258 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.385 27.885 29.961 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.656 28.476 33.863 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.090 29.825 29.090 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.392 30.438 33.006 1.00 0.00 H new ATOM 0 HH TYR A 33 17.899 31.693 31.267 1.00 0.00 H new TER 467 TYR A 33