USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 GLY N :NH3+ 172:sc= 2.7 (180deg=2.43) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.502 K(o=-0.5,f=-9!) USER MOD Single : A 13 SER OG : rot 68:sc= 1.29 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 162:sc= 0.0171 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.169 10.932 32.418 1.00 0.00 N ATOM 2 CA GLY A 1 28.312 10.613 33.280 1.00 0.00 C ATOM 3 C GLY A 1 28.592 11.779 34.199 1.00 0.00 C ATOM 4 O GLY A 1 27.700 12.208 34.922 1.00 0.00 O ATOM 0 H1 GLY A 1 27.061 10.191 31.697 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.304 10.984 32.993 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.331 11.847 31.952 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.101 9.718 33.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 29.190 10.397 32.672 1.00 0.00 H new ATOM 10 N SER A 2 29.801 12.344 34.162 1.00 0.00 N ATOM 11 CA SER A 2 30.085 13.612 34.860 1.00 0.00 C ATOM 12 C SER A 2 29.325 14.794 34.242 1.00 0.00 C ATOM 13 O SER A 2 29.032 15.770 34.936 1.00 0.00 O ATOM 14 CB SER A 2 31.588 13.901 34.887 1.00 0.00 C ATOM 15 OG SER A 2 32.107 13.971 33.575 1.00 0.00 O ATOM 0 H SER A 2 30.598 11.951 33.661 1.00 0.00 H new ATOM 0 HA SER A 2 29.734 13.494 35.885 1.00 0.00 H new ATOM 0 HB2 SER A 2 31.773 14.841 35.407 1.00 0.00 H new ATOM 0 HB3 SER A 2 32.103 13.120 35.446 1.00 0.00 H new ATOM 0 HG SER A 2 33.068 14.158 33.613 1.00 0.00 H new ATOM 21 N ALA A 3 28.919 14.678 32.976 1.00 0.00 N ATOM 22 CA ALA A 3 28.037 15.583 32.264 1.00 0.00 C ATOM 23 C ALA A 3 26.868 14.788 31.652 1.00 0.00 C ATOM 24 O ALA A 3 26.958 13.572 31.453 1.00 0.00 O ATOM 25 CB ALA A 3 28.878 16.314 31.211 1.00 0.00 C ATOM 0 H ALA A 3 29.220 13.899 32.391 1.00 0.00 H new ATOM 0 HA ALA A 3 27.592 16.325 32.927 1.00 0.00 H new ATOM 0 HB1 ALA A 3 28.244 17.005 30.655 1.00 0.00 H new ATOM 0 HB2 ALA A 3 29.676 16.870 31.704 1.00 0.00 H new ATOM 0 HB3 ALA A 3 29.313 15.588 30.524 1.00 0.00 H new ATOM 31 N PHE A 4 25.769 15.475 31.362 1.00 0.00 N ATOM 32 CA PHE A 4 24.581 14.914 30.708 1.00 0.00 C ATOM 33 C PHE A 4 23.926 15.945 29.777 1.00 0.00 C ATOM 34 O PHE A 4 23.207 16.842 30.225 1.00 0.00 O ATOM 35 CB PHE A 4 23.564 14.434 31.758 1.00 0.00 C ATOM 36 CG PHE A 4 23.947 13.204 32.559 1.00 0.00 C ATOM 37 CD1 PHE A 4 23.842 11.929 31.973 1.00 0.00 C ATOM 38 CD2 PHE A 4 24.345 13.328 33.906 1.00 0.00 C ATOM 39 CE1 PHE A 4 24.104 10.778 32.737 1.00 0.00 C ATOM 40 CE2 PHE A 4 24.616 12.179 34.671 1.00 0.00 C ATOM 41 CZ PHE A 4 24.482 10.905 34.086 1.00 0.00 C ATOM 0 H PHE A 4 25.672 16.467 31.580 1.00 0.00 H new ATOM 0 HA PHE A 4 24.900 14.062 30.108 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.382 15.252 32.455 1.00 0.00 H new ATOM 0 HB3 PHE A 4 22.621 14.231 31.251 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.560 11.834 30.935 1.00 0.00 H new ATOM 0 HD2 PHE A 4 24.442 14.307 34.351 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.015 9.799 32.289 1.00 0.00 H new ATOM 0 HE2 PHE A 4 24.925 12.273 35.701 1.00 0.00 H new ATOM 0 HZ PHE A 4 24.671 10.021 34.676 1.00 0.00 H new ATOM 51 N CYS A 5 24.131 15.789 28.469 1.00 0.00 N ATOM 52 CA CYS A 5 23.425 16.559 27.447 1.00 0.00 C ATOM 53 C CYS A 5 21.908 16.291 27.482 1.00 0.00 C ATOM 54 O CYS A 5 21.466 15.160 27.723 1.00 0.00 O ATOM 55 CB CYS A 5 24.038 16.238 26.080 1.00 0.00 C ATOM 56 SG CYS A 5 23.311 17.071 24.643 1.00 0.00 S ATOM 0 H CYS A 5 24.798 15.119 28.087 1.00 0.00 H new ATOM 0 HA CYS A 5 23.544 17.624 27.646 1.00 0.00 H new ATOM 0 HB2 CYS A 5 25.099 16.487 26.116 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.968 15.162 25.920 1.00 0.00 H new ATOM 61 N ASN A 6 21.119 17.332 27.219 1.00 0.00 N ATOM 62 CA ASN A 6 19.669 17.289 27.035 1.00 0.00 C ATOM 63 C ASN A 6 19.346 17.795 25.621 1.00 0.00 C ATOM 64 O ASN A 6 19.579 18.965 25.318 1.00 0.00 O ATOM 65 CB ASN A 6 19.042 18.127 28.171 1.00 0.00 C ATOM 66 CG ASN A 6 17.552 18.400 28.072 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.961 18.457 27.007 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.899 18.661 29.174 1.00 0.00 N ATOM 0 H ASN A 6 21.493 18.276 27.124 1.00 0.00 H new ATOM 0 HA ASN A 6 19.251 16.285 27.101 1.00 0.00 H new ATOM 0 HB2 ASN A 6 19.233 17.617 29.115 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.561 19.084 28.215 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.910 18.908 29.135 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.378 18.618 30.073 1.00 0.00 H new ATOM 75 N LEU A 7 18.798 16.934 24.760 1.00 0.00 N ATOM 76 CA LEU A 7 18.465 17.256 23.369 1.00 0.00 C ATOM 77 C LEU A 7 17.491 18.429 23.262 1.00 0.00 C ATOM 78 O LEU A 7 17.770 19.335 22.493 1.00 0.00 O ATOM 79 CB LEU A 7 17.905 15.994 22.691 1.00 0.00 C ATOM 80 CG LEU A 7 17.587 16.152 21.191 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.835 16.458 20.362 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.969 14.858 20.661 1.00 0.00 C ATOM 0 H LEU A 7 18.568 15.973 25.015 1.00 0.00 H new ATOM 0 HA LEU A 7 19.372 17.575 22.856 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.625 15.184 22.812 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.996 15.693 23.211 1.00 0.00 H new ATOM 0 HG LEU A 7 16.896 16.989 21.097 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.559 16.560 19.313 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.285 17.388 20.711 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.552 15.645 20.471 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.744 14.970 19.600 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.672 14.036 20.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.050 14.644 21.206 1.00 0.00 H new ATOM 94 N ALA A 8 16.420 18.486 24.054 1.00 0.00 N ATOM 95 CA ALA A 8 15.498 19.628 24.064 1.00 0.00 C ATOM 96 C ALA A 8 16.197 20.964 24.402 1.00 0.00 C ATOM 97 O ALA A 8 15.922 21.994 23.777 1.00 0.00 O ATOM 98 CB ALA A 8 14.374 19.327 25.063 1.00 0.00 C ATOM 0 H ALA A 8 16.165 17.745 24.707 1.00 0.00 H new ATOM 0 HA ALA A 8 15.094 19.756 23.060 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.675 20.163 25.088 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.847 18.423 24.757 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.799 19.180 26.056 1.00 0.00 H new ATOM 104 N ARG A 9 17.141 20.960 25.353 1.00 0.00 N ATOM 105 CA ARG A 9 17.888 22.128 25.803 1.00 0.00 C ATOM 106 C ARG A 9 19.015 22.533 24.849 1.00 0.00 C ATOM 107 O ARG A 9 19.274 23.718 24.646 1.00 0.00 O ATOM 108 CB ARG A 9 18.419 21.721 27.175 1.00 0.00 C ATOM 109 CG ARG A 9 18.732 22.942 28.016 1.00 0.00 C ATOM 110 CD ARG A 9 19.093 22.570 29.459 1.00 0.00 C ATOM 111 NE ARG A 9 20.212 21.610 29.560 1.00 0.00 N ATOM 112 CZ ARG A 9 20.406 20.734 30.534 1.00 0.00 C ATOM 113 NH1 ARG A 9 19.674 20.708 31.613 1.00 0.00 N ATOM 114 NH2 ARG A 9 21.342 19.842 30.422 1.00 0.00 N ATOM 0 H ARG A 9 17.411 20.108 25.844 1.00 0.00 H new ATOM 0 HA ARG A 9 17.257 23.016 25.839 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.682 21.102 27.686 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.318 21.115 27.057 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.560 23.490 27.565 1.00 0.00 H new ATOM 0 HG3 ARG A 9 17.871 23.610 28.019 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.353 23.477 30.005 1.00 0.00 H new ATOM 0 HD3 ARG A 9 18.215 22.145 29.946 1.00 0.00 H new ATOM 0 HE ARG A 9 20.901 21.623 28.808 1.00 0.00 H new ATOM 0 HH11 ARG A 9 18.916 21.381 31.732 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.859 20.015 32.338 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.925 19.817 29.586 1.00 0.00 H new ATOM 0 HH22 ARG A 9 21.494 19.166 31.170 1.00 0.00 H new ATOM 128 N CYS A 10 19.632 21.547 24.213 1.00 0.00 N ATOM 129 CA CYS A 10 20.609 21.696 23.139 1.00 0.00 C ATOM 130 C CYS A 10 19.921 22.222 21.877 1.00 0.00 C ATOM 131 O CYS A 10 20.427 23.128 21.234 1.00 0.00 O ATOM 132 CB CYS A 10 21.269 20.338 22.870 1.00 0.00 C ATOM 133 SG CYS A 10 22.687 20.347 21.740 1.00 0.00 S ATOM 0 H CYS A 10 19.456 20.569 24.443 1.00 0.00 H new ATOM 0 HA CYS A 10 21.376 22.413 23.433 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.593 19.920 23.823 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.514 19.664 22.466 1.00 0.00 H new ATOM 138 N GLU A 11 18.723 21.734 21.560 1.00 0.00 N ATOM 139 CA GLU A 11 17.906 22.214 20.445 1.00 0.00 C ATOM 140 C GLU A 11 17.527 23.691 20.616 1.00 0.00 C ATOM 141 O GLU A 11 17.680 24.474 19.677 1.00 0.00 O ATOM 142 CB GLU A 11 16.643 21.354 20.307 1.00 0.00 C ATOM 143 CG GLU A 11 16.958 20.036 19.596 1.00 0.00 C ATOM 144 CD GLU A 11 16.885 20.180 18.079 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.483 21.136 17.524 1.00 0.00 O ATOM 146 OE2 GLU A 11 16.205 19.343 17.446 1.00 0.00 O ATOM 0 H GLU A 11 18.283 20.977 22.083 1.00 0.00 H new ATOM 0 HA GLU A 11 18.500 22.128 19.535 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.227 21.150 21.294 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.884 21.902 19.748 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.954 19.698 19.882 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.255 19.270 19.923 1.00 0.00 H new ATOM 153 N LEU A 12 17.106 24.081 21.829 1.00 0.00 N ATOM 154 CA LEU A 12 16.828 25.470 22.223 1.00 0.00 C ATOM 155 C LEU A 12 18.080 26.362 22.261 1.00 0.00 C ATOM 156 O LEU A 12 17.966 27.566 22.031 1.00 0.00 O ATOM 157 CB LEU A 12 16.155 25.470 23.609 1.00 0.00 C ATOM 158 CG LEU A 12 14.645 25.176 23.585 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.141 24.923 25.006 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.851 26.348 23.002 1.00 0.00 C ATOM 0 H LEU A 12 16.945 23.417 22.586 1.00 0.00 H new ATOM 0 HA LEU A 12 16.171 25.893 21.462 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.647 24.728 24.238 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.316 26.441 24.077 1.00 0.00 H new ATOM 0 HG LEU A 12 14.497 24.297 22.958 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.071 24.716 24.981 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.667 24.068 25.432 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.325 25.805 25.620 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.789 26.103 23.001 1.00 0.00 H new ATOM 0 HD22 LEU A 12 14.018 27.238 23.609 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.180 26.538 21.980 1.00 0.00 H new ATOM 172 N SER A 13 19.254 25.783 22.529 1.00 0.00 N ATOM 173 CA SER A 13 20.555 26.473 22.504 1.00 0.00 C ATOM 174 C SER A 13 21.074 26.671 21.078 1.00 0.00 C ATOM 175 O SER A 13 21.445 27.780 20.699 1.00 0.00 O ATOM 176 CB SER A 13 21.598 25.706 23.328 1.00 0.00 C ATOM 177 OG SER A 13 21.205 25.613 24.686 1.00 0.00 O ATOM 0 H SER A 13 19.332 24.796 22.776 1.00 0.00 H new ATOM 0 HA SER A 13 20.396 27.456 22.947 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.729 24.706 22.915 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.563 26.209 23.259 1.00 0.00 H new ATOM 0 HG SER A 13 20.414 25.040 24.759 1.00 0.00 H new ATOM 183 N CYS A 14 21.052 25.627 20.247 1.00 0.00 N ATOM 184 CA CYS A 14 21.489 25.718 18.846 1.00 0.00 C ATOM 185 C CYS A 14 20.538 26.604 18.004 1.00 0.00 C ATOM 186 O CYS A 14 20.993 27.370 17.147 1.00 0.00 O ATOM 187 CB CYS A 14 21.675 24.297 18.288 1.00 0.00 C ATOM 188 SG CYS A 14 22.869 23.283 19.206 1.00 0.00 S ATOM 0 H CYS A 14 20.733 24.698 20.521 1.00 0.00 H new ATOM 0 HA CYS A 14 22.453 26.223 18.790 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.710 23.790 18.288 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.998 24.367 17.249 1.00 0.00 H new ATOM 193 N ARG A 15 19.237 26.627 18.341 1.00 0.00 N ATOM 194 CA ARG A 15 18.238 27.600 17.847 1.00 0.00 C ATOM 195 C ARG A 15 18.666 29.063 18.064 1.00 0.00 C ATOM 196 O ARG A 15 18.386 29.912 17.215 1.00 0.00 O ATOM 197 CB ARG A 15 16.894 27.274 18.536 1.00 0.00 C ATOM 198 CG ARG A 15 15.760 28.273 18.271 1.00 0.00 C ATOM 199 CD ARG A 15 14.467 27.938 19.032 1.00 0.00 C ATOM 200 NE ARG A 15 13.689 26.850 18.410 1.00 0.00 N ATOM 201 CZ ARG A 15 12.681 26.972 17.563 1.00 0.00 C ATOM 202 NH1 ARG A 15 12.310 28.106 17.037 1.00 0.00 N ATOM 203 NH2 ARG A 15 12.021 25.912 17.227 1.00 0.00 N ATOM 0 H ARG A 15 18.835 25.947 18.986 1.00 0.00 H new ATOM 0 HA ARG A 15 18.140 27.504 16.766 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.568 26.286 18.211 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.061 27.216 19.612 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.092 29.272 18.553 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.549 28.298 17.202 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.718 27.657 20.055 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.846 28.832 19.090 1.00 0.00 H new ATOM 0 HE ARG A 15 13.958 25.899 18.661 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.807 28.965 17.274 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.523 28.134 16.389 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.282 25.005 17.614 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.240 25.983 16.575 1.00 0.00 H new ATOM 217 N SER A 16 19.397 29.370 19.138 1.00 0.00 N ATOM 218 CA SER A 16 19.915 30.724 19.421 1.00 0.00 C ATOM 219 C SER A 16 21.057 31.171 18.494 1.00 0.00 C ATOM 220 O SER A 16 21.317 32.374 18.401 1.00 0.00 O ATOM 221 CB SER A 16 20.359 30.851 20.886 1.00 0.00 C ATOM 222 OG SER A 16 19.342 30.391 21.758 1.00 0.00 O ATOM 0 H SER A 16 19.652 28.683 19.847 1.00 0.00 H new ATOM 0 HA SER A 16 19.077 31.393 19.225 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.271 30.275 21.046 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.595 31.891 21.111 1.00 0.00 H new ATOM 0 HG SER A 16 19.643 30.478 22.687 1.00 0.00 H new ATOM 228 N LEU A 17 21.706 30.239 17.777 1.00 0.00 N ATOM 229 CA LEU A 17 22.755 30.533 16.785 1.00 0.00 C ATOM 230 C LEU A 17 22.276 30.303 15.333 1.00 0.00 C ATOM 231 O LEU A 17 22.958 30.711 14.387 1.00 0.00 O ATOM 232 CB LEU A 17 24.035 29.720 17.072 1.00 0.00 C ATOM 233 CG LEU A 17 24.375 29.381 18.532 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.631 28.511 18.586 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.626 30.627 19.385 1.00 0.00 C ATOM 0 H LEU A 17 21.513 29.242 17.872 1.00 0.00 H new ATOM 0 HA LEU A 17 22.988 31.593 16.882 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.962 28.782 16.522 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.878 30.270 16.654 1.00 0.00 H new ATOM 0 HG LEU A 17 23.510 28.854 18.936 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.866 28.275 19.624 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.458 27.587 18.034 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.466 29.050 18.139 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.862 30.327 20.406 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.462 31.190 18.970 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.733 31.252 19.387 1.00 0.00 H new ATOM 247 N GLY A 18 21.107 29.671 15.157 1.00 0.00 N ATOM 248 CA GLY A 18 20.435 29.459 13.869 1.00 0.00 C ATOM 249 C GLY A 18 20.645 28.078 13.229 1.00 0.00 C ATOM 250 O GLY A 18 20.605 27.986 11.999 1.00 0.00 O ATOM 0 H GLY A 18 20.584 29.278 15.940 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.365 29.616 14.008 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.781 30.220 13.170 1.00 0.00 H new ATOM 254 N LEU A 19 20.899 27.024 14.016 1.00 0.00 N ATOM 255 CA LEU A 19 21.123 25.652 13.532 1.00 0.00 C ATOM 256 C LEU A 19 20.565 24.581 14.495 1.00 0.00 C ATOM 257 O LEU A 19 19.975 24.912 15.525 1.00 0.00 O ATOM 258 CB LEU A 19 22.607 25.453 13.168 1.00 0.00 C ATOM 259 CG LEU A 19 23.613 25.417 14.330 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.943 24.860 13.818 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.898 26.778 14.950 1.00 0.00 C ATOM 0 H LEU A 19 20.956 27.102 15.031 1.00 0.00 H new ATOM 0 HA LEU A 19 20.548 25.512 12.617 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.697 24.519 12.613 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.900 26.256 12.491 1.00 0.00 H new ATOM 0 HG LEU A 19 23.160 24.793 15.100 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.664 24.830 14.635 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.791 23.852 13.432 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.323 25.500 13.022 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.617 26.665 15.762 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.309 27.444 14.192 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.973 27.201 15.341 1.00 0.00 H new ATOM 273 N LEU A 20 20.687 23.297 14.144 1.00 0.00 N ATOM 274 CA LEU A 20 20.044 22.168 14.839 1.00 0.00 C ATOM 275 C LEU A 20 20.902 21.660 16.010 1.00 0.00 C ATOM 276 O LEU A 20 22.127 21.702 15.925 1.00 0.00 O ATOM 277 CB LEU A 20 19.790 21.056 13.798 1.00 0.00 C ATOM 278 CG LEU A 20 18.844 19.928 14.246 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.389 20.394 14.291 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.924 18.754 13.270 1.00 0.00 C ATOM 0 H LEU A 20 21.251 23.002 13.347 1.00 0.00 H new ATOM 0 HA LEU A 20 19.100 22.491 15.277 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.380 21.513 12.897 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.748 20.615 13.524 1.00 0.00 H new ATOM 0 HG LEU A 20 19.160 19.628 15.245 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.753 19.569 14.612 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.293 21.221 14.995 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.082 20.725 13.299 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.250 17.962 13.597 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.634 19.088 12.274 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.945 18.373 13.242 1.00 0.00 H new ATOM 292 N GLY A 21 20.287 21.147 17.078 1.00 0.00 N ATOM 293 CA GLY A 21 20.989 20.509 18.201 1.00 0.00 C ATOM 294 C GLY A 21 20.984 18.977 18.153 1.00 0.00 C ATOM 295 O GLY A 21 19.986 18.368 17.764 1.00 0.00 O ATOM 0 H GLY A 21 19.273 21.162 17.191 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.022 20.858 18.215 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.530 20.834 19.134 1.00 0.00 H new ATOM 299 N LYS A 22 22.094 18.359 18.574 1.00 0.00 N ATOM 300 CA LYS A 22 22.271 16.922 18.835 1.00 0.00 C ATOM 301 C LYS A 22 23.168 16.705 20.067 1.00 0.00 C ATOM 302 O LYS A 22 23.965 17.577 20.413 1.00 0.00 O ATOM 303 CB LYS A 22 22.874 16.249 17.579 1.00 0.00 C ATOM 304 CG LYS A 22 22.098 14.996 17.147 1.00 0.00 C ATOM 305 CD LYS A 22 20.686 15.292 16.609 1.00 0.00 C ATOM 306 CE LYS A 22 20.641 16.053 15.274 1.00 0.00 C ATOM 307 NZ LYS A 22 21.114 15.227 14.135 1.00 0.00 N ATOM 0 H LYS A 22 22.951 18.883 18.754 1.00 0.00 H new ATOM 0 HA LYS A 22 21.304 16.467 19.049 1.00 0.00 H new ATOM 0 HB2 LYS A 22 22.885 16.966 16.758 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.911 15.978 17.779 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.668 14.475 16.377 1.00 0.00 H new ATOM 0 HG3 LYS A 22 22.018 14.319 17.997 1.00 0.00 H new ATOM 0 HD2 LYS A 22 20.155 14.348 16.489 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.143 15.870 17.357 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.620 16.382 15.081 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.256 16.950 15.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.065 15.784 13.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 22.097 14.933 14.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 20.512 14.384 14.044 1.00 0.00 H new ATOM 321 N CYS A 23 23.077 15.547 20.722 1.00 0.00 N ATOM 322 CA CYS A 23 23.995 15.155 21.776 1.00 0.00 C ATOM 323 C CYS A 23 25.054 14.179 21.234 1.00 0.00 C ATOM 324 O CYS A 23 24.728 13.228 20.514 1.00 0.00 O ATOM 325 CB CYS A 23 23.170 14.548 22.906 1.00 0.00 C ATOM 326 SG CYS A 23 22.073 15.679 23.814 1.00 0.00 S ATOM 0 H CYS A 23 22.355 14.853 20.529 1.00 0.00 H new ATOM 0 HA CYS A 23 24.543 16.016 22.157 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.562 13.745 22.490 1.00 0.00 H new ATOM 0 HB3 CYS A 23 23.855 14.092 23.620 1.00 0.00 H new ATOM 331 N ILE A 24 26.328 14.413 21.567 1.00 0.00 N ATOM 332 CA ILE A 24 27.472 13.569 21.188 1.00 0.00 C ATOM 333 C ILE A 24 28.410 13.444 22.396 1.00 0.00 C ATOM 334 O ILE A 24 28.849 14.454 22.949 1.00 0.00 O ATOM 335 CB ILE A 24 28.204 14.147 19.949 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.256 14.253 18.727 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.425 13.275 19.601 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.873 14.880 17.470 1.00 0.00 C ATOM 0 H ILE A 24 26.603 15.221 22.126 1.00 0.00 H new ATOM 0 HA ILE A 24 27.121 12.576 20.906 1.00 0.00 H new ATOM 0 HB ILE A 24 28.540 15.154 20.198 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.900 13.254 18.477 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.384 14.840 19.015 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.932 13.690 18.730 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.113 13.258 20.447 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.096 12.260 19.380 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.129 14.908 16.674 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.203 15.895 17.694 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.727 14.284 17.148 1.00 0.00 H new ATOM 350 N GLY A 25 28.733 12.218 22.822 1.00 0.00 N ATOM 351 CA GLY A 25 29.620 11.976 23.974 1.00 0.00 C ATOM 352 C GLY A 25 29.115 12.576 25.298 1.00 0.00 C ATOM 353 O GLY A 25 29.914 13.038 26.116 1.00 0.00 O ATOM 0 H GLY A 25 28.390 11.365 22.381 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.747 10.901 24.101 1.00 0.00 H new ATOM 0 HA3 GLY A 25 30.604 12.389 23.753 1.00 0.00 H new ATOM 357 N GLU A 26 27.789 12.612 25.479 1.00 0.00 N ATOM 358 CA GLU A 26 27.059 13.276 26.577 1.00 0.00 C ATOM 359 C GLU A 26 27.270 14.808 26.668 1.00 0.00 C ATOM 360 O GLU A 26 27.020 15.411 27.713 1.00 0.00 O ATOM 361 CB GLU A 26 27.235 12.542 27.916 1.00 0.00 C ATOM 362 CG GLU A 26 26.831 11.066 27.871 1.00 0.00 C ATOM 363 CD GLU A 26 27.041 10.417 29.250 1.00 0.00 C ATOM 364 OE1 GLU A 26 28.207 10.401 29.740 1.00 0.00 O ATOM 365 OE2 GLU A 26 26.064 9.922 29.867 1.00 0.00 O ATOM 0 H GLU A 26 27.155 12.152 24.826 1.00 0.00 H new ATOM 0 HA GLU A 26 26.005 13.189 26.314 1.00 0.00 H new ATOM 0 HB2 GLU A 26 28.278 12.614 28.224 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.642 13.048 28.678 1.00 0.00 H new ATOM 0 HG2 GLU A 26 25.786 10.976 27.574 1.00 0.00 H new ATOM 0 HG3 GLU A 26 27.422 10.542 27.120 1.00 0.00 H new ATOM 372 N GLU A 27 27.693 15.455 25.577 1.00 0.00 N ATOM 373 CA GLU A 27 27.814 16.913 25.425 1.00 0.00 C ATOM 374 C GLU A 27 26.939 17.421 24.259 1.00 0.00 C ATOM 375 O GLU A 27 26.650 16.681 23.314 1.00 0.00 O ATOM 376 CB GLU A 27 29.294 17.284 25.220 1.00 0.00 C ATOM 377 CG GLU A 27 30.186 17.060 26.454 1.00 0.00 C ATOM 378 CD GLU A 27 30.202 18.282 27.388 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.133 18.670 27.934 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.277 18.896 27.568 1.00 0.00 O ATOM 0 H GLU A 27 27.974 14.954 24.734 1.00 0.00 H new ATOM 0 HA GLU A 27 27.453 17.399 26.331 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.690 16.699 24.390 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.355 18.333 24.929 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.830 16.189 27.004 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.203 16.839 26.130 1.00 0.00 H new ATOM 387 N CYS A 28 26.491 18.679 24.326 1.00 0.00 N ATOM 388 CA CYS A 28 25.719 19.319 23.256 1.00 0.00 C ATOM 389 C CYS A 28 26.640 19.731 22.101 1.00 0.00 C ATOM 390 O CYS A 28 27.675 20.383 22.313 1.00 0.00 O ATOM 391 CB CYS A 28 24.940 20.511 23.827 1.00 0.00 C ATOM 392 SG CYS A 28 24.064 21.559 22.629 1.00 0.00 S ATOM 0 H CYS A 28 26.655 19.286 25.129 1.00 0.00 H new ATOM 0 HA CYS A 28 24.998 18.610 22.850 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.212 20.131 24.543 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.637 21.138 24.383 1.00 0.00 H new ATOM 397 N LYS A 29 26.251 19.373 20.873 1.00 0.00 N ATOM 398 CA LYS A 29 26.940 19.750 19.636 1.00 0.00 C ATOM 399 C LYS A 29 25.919 20.106 18.558 1.00 0.00 C ATOM 400 O LYS A 29 24.992 19.343 18.286 1.00 0.00 O ATOM 401 CB LYS A 29 27.894 18.614 19.231 1.00 0.00 C ATOM 402 CG LYS A 29 28.816 18.996 18.058 1.00 0.00 C ATOM 403 CD LYS A 29 30.189 18.330 18.223 1.00 0.00 C ATOM 404 CE LYS A 29 31.129 18.617 17.046 1.00 0.00 C ATOM 405 NZ LYS A 29 32.455 17.988 17.238 1.00 0.00 N ATOM 0 H LYS A 29 25.425 18.797 20.708 1.00 0.00 H new ATOM 0 HA LYS A 29 27.547 20.643 19.783 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.504 18.335 20.090 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.310 17.736 18.956 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.365 18.686 17.116 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.932 20.079 18.015 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.651 18.681 19.146 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.056 17.253 18.323 1.00 0.00 H new ATOM 0 HE2 LYS A 29 30.681 18.247 16.124 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.250 19.694 16.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 33.063 18.204 16.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.893 18.360 18.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.342 16.958 17.322 1.00 0.00 H new ATOM 419 N CYS A 30 26.082 21.280 17.960 1.00 0.00 N ATOM 420 CA CYS A 30 25.147 21.771 16.950 1.00 0.00 C ATOM 421 C CYS A 30 25.557 21.328 15.536 1.00 0.00 C ATOM 422 O CYS A 30 26.741 21.118 15.268 1.00 0.00 O ATOM 423 CB CYS A 30 24.951 23.288 17.044 1.00 0.00 C ATOM 424 SG CYS A 30 24.684 24.016 18.680 1.00 0.00 S ATOM 0 H CYS A 30 26.856 21.914 18.157 1.00 0.00 H new ATOM 0 HA CYS A 30 24.179 21.316 17.158 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.828 23.765 16.606 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.099 23.553 16.418 1.00 0.00 H new ATOM 429 N VAL A 31 24.585 21.182 14.632 1.00 0.00 N ATOM 430 CA VAL A 31 24.778 20.677 13.261 1.00 0.00 C ATOM 431 C VAL A 31 23.920 21.418 12.217 1.00 0.00 C ATOM 432 O VAL A 31 22.838 21.910 12.548 1.00 0.00 O ATOM 433 CB VAL A 31 24.534 19.154 13.167 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.780 18.384 13.597 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.329 18.650 13.973 1.00 0.00 C ATOM 0 H VAL A 31 23.613 21.417 14.834 1.00 0.00 H new ATOM 0 HA VAL A 31 25.823 20.877 13.024 1.00 0.00 H new ATOM 0 HB VAL A 31 24.305 18.969 12.117 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.589 17.313 13.524 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.614 18.649 12.947 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.028 18.639 14.627 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.234 17.571 13.849 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.474 18.882 15.028 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.422 19.138 13.615 1.00 0.00 H new ATOM 445 N PRO A 32 24.377 21.520 10.952 1.00 0.00 N ATOM 446 CA PRO A 32 23.709 22.269 9.881 1.00 0.00 C ATOM 447 C PRO A 32 22.521 21.498 9.260 1.00 0.00 C ATOM 448 O PRO A 32 22.561 21.098 8.088 1.00 0.00 O ATOM 449 CB PRO A 32 24.838 22.613 8.895 1.00 0.00 C ATOM 450 CG PRO A 32 25.757 21.394 9.006 1.00 0.00 C ATOM 451 CD PRO A 32 25.689 21.069 10.498 1.00 0.00 C ATOM 0 HA PRO A 32 23.223 23.175 10.242 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.464 22.748 7.880 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.351 23.534 9.171 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.407 20.564 8.393 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.774 21.621 8.685 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.814 20.000 10.670 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.485 21.575 11.044 1.00 0.00 H new ATOM 459 N TYR A 33 21.479 21.284 10.075 1.00 0.00 N ATOM 460 CA TYR A 33 20.212 20.585 9.780 1.00 0.00 C ATOM 461 C TYR A 33 20.392 19.208 9.116 1.00 0.00 C ATOM 462 O TYR A 33 21.063 18.333 9.711 1.00 0.00 O ATOM 463 CB TYR A 33 19.252 21.549 9.056 1.00 0.00 C ATOM 464 CG TYR A 33 18.871 22.787 9.860 1.00 0.00 C ATOM 465 CD1 TYR A 33 18.025 22.651 10.980 1.00 0.00 C ATOM 466 CD2 TYR A 33 19.370 24.060 9.520 1.00 0.00 C ATOM 467 CE1 TYR A 33 17.729 23.763 11.794 1.00 0.00 C ATOM 468 CE2 TYR A 33 19.037 25.185 10.307 1.00 0.00 C ATOM 469 CZ TYR A 33 18.230 25.037 11.455 1.00 0.00 C ATOM 470 OH TYR A 33 17.961 26.112 12.243 1.00 0.00 O ATOM 471 OXT TYR A 33 19.905 18.983 7.984 1.00 0.00 O ATOM 0 H TYR A 33 21.498 21.621 11.037 1.00 0.00 H new ATOM 0 HA TYR A 33 19.739 20.310 10.723 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.714 21.867 8.121 1.00 0.00 H new ATOM 0 HB3 TYR A 33 18.343 21.007 8.795 1.00 0.00 H new ATOM 0 HD1 TYR A 33 17.600 21.687 11.216 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.008 24.176 8.656 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.119 23.640 12.677 1.00 0.00 H new ATOM 0 HE2 TYR A 33 19.402 26.163 10.029 1.00 0.00 H new ATOM 0 HH TYR A 33 18.596 26.831 12.043 1.00 0.00 H new TER 481 TYR A 33