USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.695 K(o=0.69,f=-7!) USER MOD Single : A 13 SER OG : rot 79:sc= 1.11 USER MOD Single : A 16 SER OG : rot 79:sc= 1.22 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 5:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 30.666 17.093 33.972 1.00 0.00 N ATOM 2 CA GLY A 1 30.479 16.981 32.519 1.00 0.00 C ATOM 3 C GLY A 1 29.860 18.245 31.956 1.00 0.00 C ATOM 4 O GLY A 1 28.666 18.482 32.126 1.00 0.00 O ATOM 0 H1 GLY A 1 31.091 16.216 34.336 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.295 17.895 34.180 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.745 17.247 34.430 1.00 0.00 H new ATOM 0 HA2 GLY A 1 31.439 16.796 32.038 1.00 0.00 H new ATOM 0 HA3 GLY A 1 29.840 16.127 32.295 1.00 0.00 H new ATOM 10 N SER A 2 30.665 19.063 31.274 1.00 0.00 N ATOM 11 CA SER A 2 30.328 20.426 30.838 1.00 0.00 C ATOM 12 C SER A 2 29.474 20.500 29.564 1.00 0.00 C ATOM 13 O SER A 2 29.142 21.604 29.133 1.00 0.00 O ATOM 14 CB SER A 2 31.606 21.267 30.686 1.00 0.00 C ATOM 15 OG SER A 2 32.342 21.252 31.901 1.00 0.00 O ATOM 0 H SER A 2 31.607 18.786 30.998 1.00 0.00 H new ATOM 0 HA SER A 2 29.699 20.840 31.626 1.00 0.00 H new ATOM 0 HB2 SER A 2 32.218 20.871 29.875 1.00 0.00 H new ATOM 0 HB3 SER A 2 31.348 22.292 30.420 1.00 0.00 H new ATOM 0 HG SER A 2 33.156 21.788 31.797 1.00 0.00 H new ATOM 21 N ALA A 3 29.095 19.360 28.971 1.00 0.00 N ATOM 22 CA ALA A 3 28.190 19.283 27.816 1.00 0.00 C ATOM 23 C ALA A 3 27.095 18.199 27.944 1.00 0.00 C ATOM 24 O ALA A 3 26.408 17.902 26.960 1.00 0.00 O ATOM 25 CB ALA A 3 29.041 19.129 26.550 1.00 0.00 C ATOM 0 H ALA A 3 29.416 18.445 29.288 1.00 0.00 H new ATOM 0 HA ALA A 3 27.618 20.209 27.763 1.00 0.00 H new ATOM 0 HB1 ALA A 3 28.389 19.070 25.678 1.00 0.00 H new ATOM 0 HB2 ALA A 3 29.703 19.989 26.450 1.00 0.00 H new ATOM 0 HB3 ALA A 3 29.636 18.219 26.620 1.00 0.00 H new ATOM 31 N PHE A 4 26.929 17.630 29.146 1.00 0.00 N ATOM 32 CA PHE A 4 26.037 16.538 29.538 1.00 0.00 C ATOM 33 C PHE A 4 24.627 16.688 28.959 1.00 0.00 C ATOM 34 O PHE A 4 23.834 17.550 29.348 1.00 0.00 O ATOM 35 CB PHE A 4 26.022 16.447 31.069 1.00 0.00 C ATOM 36 CG PHE A 4 25.187 15.313 31.635 1.00 0.00 C ATOM 37 CD1 PHE A 4 25.468 13.977 31.284 1.00 0.00 C ATOM 38 CD2 PHE A 4 24.155 15.588 32.551 1.00 0.00 C ATOM 39 CE1 PHE A 4 24.721 12.927 31.848 1.00 0.00 C ATOM 40 CE2 PHE A 4 23.418 14.536 33.125 1.00 0.00 C ATOM 41 CZ PHE A 4 23.699 13.206 32.771 1.00 0.00 C ATOM 0 H PHE A 4 27.472 17.958 29.945 1.00 0.00 H new ATOM 0 HA PHE A 4 26.418 15.606 29.120 1.00 0.00 H new ATOM 0 HB2 PHE A 4 27.047 16.334 31.422 1.00 0.00 H new ATOM 0 HB3 PHE A 4 25.648 17.389 31.471 1.00 0.00 H new ATOM 0 HD1 PHE A 4 26.258 13.759 30.581 1.00 0.00 H new ATOM 0 HD2 PHE A 4 23.928 16.610 32.814 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.933 11.905 31.571 1.00 0.00 H new ATOM 0 HE2 PHE A 4 22.636 14.751 33.838 1.00 0.00 H new ATOM 0 HZ PHE A 4 23.130 12.399 33.208 1.00 0.00 H new ATOM 51 N CYS A 5 24.357 15.839 27.976 1.00 0.00 N ATOM 52 CA CYS A 5 23.324 16.051 26.966 1.00 0.00 C ATOM 53 C CYS A 5 21.887 16.123 27.518 1.00 0.00 C ATOM 54 O CYS A 5 21.366 15.180 28.127 1.00 0.00 O ATOM 55 CB CYS A 5 23.458 14.966 25.898 1.00 0.00 C ATOM 56 SG CYS A 5 22.292 15.090 24.521 1.00 0.00 S ATOM 0 H CYS A 5 24.862 14.961 27.854 1.00 0.00 H new ATOM 0 HA CYS A 5 23.492 17.039 26.537 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.472 14.996 25.498 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.331 13.993 26.374 1.00 0.00 H new ATOM 61 N ASN A 6 21.224 17.235 27.198 1.00 0.00 N ATOM 62 CA ASN A 6 19.770 17.349 27.099 1.00 0.00 C ATOM 63 C ASN A 6 19.437 17.809 25.673 1.00 0.00 C ATOM 64 O ASN A 6 19.699 18.961 25.324 1.00 0.00 O ATOM 65 CB ASN A 6 19.233 18.337 28.150 1.00 0.00 C ATOM 66 CG ASN A 6 17.721 18.402 28.134 1.00 0.00 C ATOM 67 OD1 ASN A 6 17.118 18.863 27.182 1.00 0.00 O ATOM 68 ND2 ASN A 6 17.044 17.940 29.160 1.00 0.00 N ATOM 0 H ASN A 6 21.703 18.112 26.993 1.00 0.00 H new ATOM 0 HA ASN A 6 19.293 16.389 27.297 1.00 0.00 H new ATOM 0 HB2 ASN A 6 19.574 18.036 29.141 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.642 19.329 27.960 1.00 0.00 H new ATOM 0 HD21 ASN A 6 16.024 17.970 29.153 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.538 17.551 29.963 1.00 0.00 H new ATOM 75 N LEU A 7 18.892 16.926 24.835 1.00 0.00 N ATOM 76 CA LEU A 7 18.623 17.251 23.431 1.00 0.00 C ATOM 77 C LEU A 7 17.590 18.371 23.272 1.00 0.00 C ATOM 78 O LEU A 7 17.757 19.190 22.378 1.00 0.00 O ATOM 79 CB LEU A 7 18.210 15.972 22.690 1.00 0.00 C ATOM 80 CG LEU A 7 18.014 16.142 21.170 1.00 0.00 C ATOM 81 CD1 LEU A 7 19.273 16.653 20.465 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.636 14.791 20.554 1.00 0.00 C ATOM 0 H LEU A 7 18.627 15.978 25.104 1.00 0.00 H new ATOM 0 HA LEU A 7 19.538 17.641 22.984 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.968 15.208 22.861 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.281 15.602 23.123 1.00 0.00 H new ATOM 0 HG LEU A 7 17.225 16.881 21.032 1.00 0.00 H new ATOM 0 HD11 LEU A 7 19.077 16.754 19.398 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.552 17.623 20.876 1.00 0.00 H new ATOM 0 HD13 LEU A 7 20.088 15.946 20.619 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.497 14.907 19.479 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.432 14.070 20.741 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.710 14.433 21.003 1.00 0.00 H new ATOM 94 N ALA A 8 16.599 18.483 24.160 1.00 0.00 N ATOM 95 CA ALA A 8 15.608 19.556 24.096 1.00 0.00 C ATOM 96 C ALA A 8 16.214 20.948 24.380 1.00 0.00 C ATOM 97 O ALA A 8 15.953 21.888 23.622 1.00 0.00 O ATOM 98 CB ALA A 8 14.452 19.229 25.046 1.00 0.00 C ATOM 0 H ALA A 8 16.463 17.837 24.937 1.00 0.00 H new ATOM 0 HA ALA A 8 15.228 19.612 23.076 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.709 20.026 25.003 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.992 18.287 24.748 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.831 19.141 26.064 1.00 0.00 H new ATOM 104 N ARG A 9 17.066 21.089 25.410 1.00 0.00 N ATOM 105 CA ARG A 9 17.722 22.349 25.768 1.00 0.00 C ATOM 106 C ARG A 9 18.904 22.700 24.860 1.00 0.00 C ATOM 107 O ARG A 9 19.172 23.875 24.603 1.00 0.00 O ATOM 108 CB ARG A 9 18.172 22.264 27.237 1.00 0.00 C ATOM 109 CG ARG A 9 17.910 23.630 27.873 1.00 0.00 C ATOM 110 CD ARG A 9 18.617 23.852 29.210 1.00 0.00 C ATOM 111 NE ARG A 9 20.083 23.860 29.060 1.00 0.00 N ATOM 112 CZ ARG A 9 20.965 23.680 30.019 1.00 0.00 C ATOM 113 NH1 ARG A 9 20.650 23.557 31.269 1.00 0.00 N ATOM 114 NH2 ARG A 9 22.224 23.608 29.740 1.00 0.00 N ATOM 0 H ARG A 9 17.319 20.315 26.024 1.00 0.00 H new ATOM 0 HA ARG A 9 16.999 23.153 25.630 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.622 21.484 27.763 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.229 22.007 27.301 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.224 24.407 27.177 1.00 0.00 H new ATOM 0 HG3 ARG A 9 16.836 23.749 28.020 1.00 0.00 H new ATOM 0 HD2 ARG A 9 18.291 24.799 29.641 1.00 0.00 H new ATOM 0 HD3 ARG A 9 18.328 23.067 29.909 1.00 0.00 H new ATOM 0 HE ARG A 9 20.449 24.021 28.122 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.672 23.598 31.555 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.380 23.419 31.968 1.00 0.00 H new ATOM 0 HH21 ARG A 9 22.538 23.691 28.773 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.905 23.468 30.487 1.00 0.00 H new ATOM 128 N CYS A 10 19.573 21.683 24.329 1.00 0.00 N ATOM 129 CA CYS A 10 20.584 21.802 23.292 1.00 0.00 C ATOM 130 C CYS A 10 19.941 22.244 21.980 1.00 0.00 C ATOM 131 O CYS A 10 20.440 23.171 21.359 1.00 0.00 O ATOM 132 CB CYS A 10 21.267 20.453 23.107 1.00 0.00 C ATOM 133 SG CYS A 10 22.619 20.463 21.913 1.00 0.00 S ATOM 0 H CYS A 10 19.418 20.718 24.622 1.00 0.00 H new ATOM 0 HA CYS A 10 21.321 22.549 23.587 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.651 20.118 24.071 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.523 19.723 22.789 1.00 0.00 H new ATOM 138 N GLU A 11 18.800 21.665 21.593 1.00 0.00 N ATOM 139 CA GLU A 11 18.011 22.143 20.458 1.00 0.00 C ATOM 140 C GLU A 11 17.608 23.612 20.650 1.00 0.00 C ATOM 141 O GLU A 11 17.830 24.420 19.757 1.00 0.00 O ATOM 142 CB GLU A 11 16.757 21.286 20.242 1.00 0.00 C ATOM 143 CG GLU A 11 17.033 20.081 19.337 1.00 0.00 C ATOM 144 CD GLU A 11 16.758 20.413 17.868 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.301 21.411 17.342 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.973 19.675 17.222 1.00 0.00 O ATOM 0 H GLU A 11 18.399 20.851 22.059 1.00 0.00 H new ATOM 0 HA GLU A 11 18.641 22.060 19.572 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.386 20.938 21.206 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.971 21.899 19.800 1.00 0.00 H new ATOM 0 HG2 GLU A 11 18.070 19.767 19.453 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.409 19.242 19.645 1.00 0.00 H new ATOM 153 N LEU A 12 17.094 23.990 21.828 1.00 0.00 N ATOM 154 CA LEU A 12 16.743 25.381 22.161 1.00 0.00 C ATOM 155 C LEU A 12 17.962 26.316 22.013 1.00 0.00 C ATOM 156 O LEU A 12 17.883 27.363 21.366 1.00 0.00 O ATOM 157 CB LEU A 12 16.154 25.396 23.591 1.00 0.00 C ATOM 158 CG LEU A 12 15.121 26.497 23.898 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.663 26.358 25.350 1.00 0.00 C ATOM 160 CD2 LEU A 12 15.640 27.919 23.697 1.00 0.00 C ATOM 0 H LEU A 12 16.907 23.333 22.586 1.00 0.00 H new ATOM 0 HA LEU A 12 15.995 25.761 21.465 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.687 24.429 23.778 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.978 25.494 24.298 1.00 0.00 H new ATOM 0 HG LEU A 12 14.306 26.353 23.189 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.931 27.134 25.577 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.210 25.378 25.496 1.00 0.00 H new ATOM 0 HD13 LEU A 12 15.521 26.464 26.014 1.00 0.00 H new ATOM 0 HD21 LEU A 12 14.850 28.632 23.935 1.00 0.00 H new ATOM 0 HD22 LEU A 12 16.493 28.091 24.353 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.947 28.051 22.660 1.00 0.00 H new ATOM 172 N SER A 13 19.116 25.903 22.542 1.00 0.00 N ATOM 173 CA SER A 13 20.364 26.677 22.524 1.00 0.00 C ATOM 174 C SER A 13 20.979 26.780 21.125 1.00 0.00 C ATOM 175 O SER A 13 21.305 27.886 20.690 1.00 0.00 O ATOM 176 CB SER A 13 21.377 26.074 23.500 1.00 0.00 C ATOM 177 OG SER A 13 20.847 26.076 24.815 1.00 0.00 O ATOM 0 H SER A 13 19.213 25.000 23.006 1.00 0.00 H new ATOM 0 HA SER A 13 20.111 27.690 22.837 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.621 25.055 23.199 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.305 26.645 23.473 1.00 0.00 H new ATOM 0 HG SER A 13 20.225 25.326 24.918 1.00 0.00 H new ATOM 183 N CYS A 14 21.093 25.667 20.391 1.00 0.00 N ATOM 184 CA CYS A 14 21.585 25.667 19.005 1.00 0.00 C ATOM 185 C CYS A 14 20.644 26.464 18.080 1.00 0.00 C ATOM 186 O CYS A 14 21.085 27.298 17.282 1.00 0.00 O ATOM 187 CB CYS A 14 21.749 24.218 18.504 1.00 0.00 C ATOM 188 SG CYS A 14 22.952 23.180 19.379 1.00 0.00 S ATOM 0 H CYS A 14 20.847 24.740 20.739 1.00 0.00 H new ATOM 0 HA CYS A 14 22.558 26.158 18.985 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.777 23.729 18.557 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.032 24.253 17.452 1.00 0.00 H new ATOM 193 N ARG A 15 19.325 26.291 18.230 1.00 0.00 N ATOM 194 CA ARG A 15 18.314 26.938 17.377 1.00 0.00 C ATOM 195 C ARG A 15 18.147 28.426 17.687 1.00 0.00 C ATOM 196 O ARG A 15 17.789 29.184 16.790 1.00 0.00 O ATOM 197 CB ARG A 15 17.018 26.121 17.465 1.00 0.00 C ATOM 198 CG ARG A 15 16.037 26.366 16.311 1.00 0.00 C ATOM 199 CD ARG A 15 14.894 25.338 16.321 1.00 0.00 C ATOM 200 NE ARG A 15 15.386 23.953 16.140 1.00 0.00 N ATOM 201 CZ ARG A 15 15.147 23.134 15.134 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.351 23.402 14.143 1.00 0.00 N ATOM 203 NH2 ARG A 15 15.727 21.976 15.097 1.00 0.00 N ATOM 0 H ARG A 15 18.924 25.693 18.952 1.00 0.00 H new ATOM 0 HA ARG A 15 18.645 26.936 16.338 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.272 25.061 17.492 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.519 26.353 18.406 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.625 27.372 16.389 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.569 26.312 15.361 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.352 25.409 17.264 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.186 25.577 15.528 1.00 0.00 H new ATOM 0 HE ARG A 15 15.982 23.588 16.883 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.862 24.297 14.109 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.215 22.718 13.399 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.365 21.701 15.844 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.545 21.339 14.321 1.00 0.00 H new ATOM 217 N SER A 16 18.528 28.863 18.890 1.00 0.00 N ATOM 218 CA SER A 16 18.680 30.281 19.253 1.00 0.00 C ATOM 219 C SER A 16 19.908 30.966 18.618 1.00 0.00 C ATOM 220 O SER A 16 19.935 32.199 18.548 1.00 0.00 O ATOM 221 CB SER A 16 18.721 30.457 20.776 1.00 0.00 C ATOM 222 OG SER A 16 17.506 30.039 21.366 1.00 0.00 O ATOM 0 H SER A 16 18.745 28.229 19.659 1.00 0.00 H new ATOM 0 HA SER A 16 17.800 30.776 18.843 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.548 29.881 21.190 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.907 31.503 21.020 1.00 0.00 H new ATOM 0 HG SER A 16 17.494 29.061 21.433 1.00 0.00 H new ATOM 228 N LEU A 17 20.891 30.207 18.103 1.00 0.00 N ATOM 229 CA LEU A 17 21.914 30.723 17.173 1.00 0.00 C ATOM 230 C LEU A 17 21.456 30.594 15.709 1.00 0.00 C ATOM 231 O LEU A 17 21.835 31.414 14.873 1.00 0.00 O ATOM 232 CB LEU A 17 23.275 30.015 17.348 1.00 0.00 C ATOM 233 CG LEU A 17 23.790 29.767 18.771 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.206 29.193 18.722 1.00 0.00 C ATOM 235 CD2 LEU A 17 23.814 31.038 19.622 1.00 0.00 C ATOM 0 H LEU A 17 21.000 29.216 18.320 1.00 0.00 H new ATOM 0 HA LEU A 17 22.043 31.777 17.418 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.215 29.050 16.844 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.026 30.604 16.821 1.00 0.00 H new ATOM 0 HG LEU A 17 23.098 29.062 19.232 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.564 29.020 19.737 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.198 28.250 18.175 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.867 29.899 18.219 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.187 30.802 20.618 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.467 31.776 19.156 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.805 31.443 19.699 1.00 0.00 H new ATOM 247 N GLY A 18 20.636 29.580 15.408 1.00 0.00 N ATOM 248 CA GLY A 18 19.990 29.358 14.108 1.00 0.00 C ATOM 249 C GLY A 18 20.172 27.958 13.503 1.00 0.00 C ATOM 250 O GLY A 18 19.889 27.785 12.315 1.00 0.00 O ATOM 0 H GLY A 18 20.394 28.862 16.091 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.923 29.551 14.216 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.377 30.092 13.401 1.00 0.00 H new ATOM 254 N LEU A 19 20.655 26.965 14.264 1.00 0.00 N ATOM 255 CA LEU A 19 21.025 25.628 13.767 1.00 0.00 C ATOM 256 C LEU A 19 20.531 24.454 14.647 1.00 0.00 C ATOM 257 O LEU A 19 19.954 24.666 15.708 1.00 0.00 O ATOM 258 CB LEU A 19 22.529 25.585 13.434 1.00 0.00 C ATOM 259 CG LEU A 19 23.510 25.630 14.617 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.857 25.085 14.146 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.758 27.033 15.168 1.00 0.00 C ATOM 0 H LEU A 19 20.804 27.070 15.268 1.00 0.00 H new ATOM 0 HA LEU A 19 20.478 25.465 12.838 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.724 24.675 12.867 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.754 26.424 12.776 1.00 0.00 H new ATOM 0 HG LEU A 19 23.059 25.039 15.414 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.568 25.109 14.972 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.734 24.058 13.802 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.232 25.699 13.327 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.461 26.978 16.000 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.174 27.664 14.383 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.817 27.459 15.516 1.00 0.00 H new ATOM 273 N LEU A 20 20.720 23.215 14.182 1.00 0.00 N ATOM 274 CA LEU A 20 20.103 21.994 14.731 1.00 0.00 C ATOM 275 C LEU A 20 20.913 21.434 15.912 1.00 0.00 C ATOM 276 O LEU A 20 22.133 21.331 15.808 1.00 0.00 O ATOM 277 CB LEU A 20 19.987 20.978 13.572 1.00 0.00 C ATOM 278 CG LEU A 20 19.480 19.567 13.925 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.030 19.574 14.394 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.546 18.665 12.696 1.00 0.00 C ATOM 0 H LEU A 20 21.327 23.023 13.385 1.00 0.00 H new ATOM 0 HA LEU A 20 19.114 22.214 15.134 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.321 21.398 12.819 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.969 20.879 13.109 1.00 0.00 H new ATOM 0 HG LEU A 20 20.120 19.203 14.729 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.719 18.556 14.631 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.938 20.198 15.283 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.394 19.973 13.604 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.186 17.670 12.955 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.923 19.082 11.905 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.577 18.598 12.349 1.00 0.00 H new ATOM 292 N GLY A 21 20.258 21.026 17.005 1.00 0.00 N ATOM 293 CA GLY A 21 20.910 20.298 18.110 1.00 0.00 C ATOM 294 C GLY A 21 20.980 18.779 17.880 1.00 0.00 C ATOM 295 O GLY A 21 19.996 18.179 17.436 1.00 0.00 O ATOM 0 H GLY A 21 19.262 21.189 17.152 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.920 20.685 18.245 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.368 20.494 19.035 1.00 0.00 H new ATOM 299 N LYS A 22 22.123 18.151 18.206 1.00 0.00 N ATOM 300 CA LYS A 22 22.390 16.707 18.065 1.00 0.00 C ATOM 301 C LYS A 22 23.180 16.103 19.237 1.00 0.00 C ATOM 302 O LYS A 22 24.256 16.584 19.585 1.00 0.00 O ATOM 303 CB LYS A 22 23.141 16.479 16.739 1.00 0.00 C ATOM 304 CG LYS A 22 22.949 15.056 16.202 1.00 0.00 C ATOM 305 CD LYS A 22 21.525 14.879 15.647 1.00 0.00 C ATOM 306 CE LYS A 22 21.482 14.893 14.114 1.00 0.00 C ATOM 307 NZ LYS A 22 21.976 13.625 13.529 1.00 0.00 N ATOM 0 H LYS A 22 22.921 18.656 18.591 1.00 0.00 H new ATOM 0 HA LYS A 22 21.428 16.194 18.068 1.00 0.00 H new ATOM 0 HB2 LYS A 22 22.790 17.196 15.997 1.00 0.00 H new ATOM 0 HB3 LYS A 22 24.204 16.669 16.888 1.00 0.00 H new ATOM 0 HG2 LYS A 22 23.679 14.855 15.418 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.128 14.333 16.998 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.112 13.937 16.009 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.888 15.675 16.032 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.459 15.070 13.783 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.085 15.722 13.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.929 13.680 12.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 22.961 13.468 13.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 21.385 12.836 13.861 1.00 0.00 H new ATOM 321 N CYS A 23 22.674 15.017 19.817 1.00 0.00 N ATOM 322 CA CYS A 23 23.271 14.308 20.954 1.00 0.00 C ATOM 323 C CYS A 23 24.211 13.179 20.488 1.00 0.00 C ATOM 324 O CYS A 23 23.837 12.400 19.608 1.00 0.00 O ATOM 325 CB CYS A 23 22.129 13.756 21.814 1.00 0.00 C ATOM 326 SG CYS A 23 22.554 13.333 23.520 1.00 0.00 S ATOM 0 H CYS A 23 21.805 14.588 19.499 1.00 0.00 H new ATOM 0 HA CYS A 23 23.883 14.996 21.537 1.00 0.00 H new ATOM 0 HB2 CYS A 23 21.326 14.493 21.833 1.00 0.00 H new ATOM 0 HB3 CYS A 23 21.733 12.865 21.328 1.00 0.00 H new ATOM 331 N ILE A 24 25.416 13.074 21.064 1.00 0.00 N ATOM 332 CA ILE A 24 26.456 12.105 20.668 1.00 0.00 C ATOM 333 C ILE A 24 27.142 11.519 21.910 1.00 0.00 C ATOM 334 O ILE A 24 27.840 12.213 22.659 1.00 0.00 O ATOM 335 CB ILE A 24 27.478 12.742 19.689 1.00 0.00 C ATOM 336 CG1 ILE A 24 26.774 13.518 18.544 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.396 11.636 19.129 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.703 14.084 17.469 1.00 0.00 C ATOM 0 H ILE A 24 25.705 13.673 21.837 1.00 0.00 H new ATOM 0 HA ILE A 24 25.977 11.285 20.134 1.00 0.00 H new ATOM 0 HB ILE A 24 28.078 13.470 20.235 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.055 12.853 18.066 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.207 14.340 18.980 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.117 12.076 18.440 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.926 11.153 19.950 1.00 0.00 H new ATOM 0 HG23 ILE A 24 27.794 10.896 18.601 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.113 14.607 16.717 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.407 14.780 17.926 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.252 13.269 16.997 1.00 0.00 H new ATOM 350 N GLY A 25 26.938 10.220 22.148 1.00 0.00 N ATOM 351 CA GLY A 25 27.311 9.564 23.400 1.00 0.00 C ATOM 352 C GLY A 25 26.506 10.138 24.568 1.00 0.00 C ATOM 353 O GLY A 25 25.331 9.809 24.734 1.00 0.00 O ATOM 0 H GLY A 25 26.506 9.591 21.471 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.134 8.491 23.322 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.377 9.699 23.584 1.00 0.00 H new ATOM 357 N GLU A 26 27.131 11.029 25.334 1.00 0.00 N ATOM 358 CA GLU A 26 26.554 11.772 26.475 1.00 0.00 C ATOM 359 C GLU A 26 26.733 13.299 26.382 1.00 0.00 C ATOM 360 O GLU A 26 26.424 14.012 27.333 1.00 0.00 O ATOM 361 CB GLU A 26 27.056 11.216 27.817 1.00 0.00 C ATOM 362 CG GLU A 26 28.568 11.388 27.929 1.00 0.00 C ATOM 363 CD GLU A 26 29.090 11.140 29.344 1.00 0.00 C ATOM 364 OE1 GLU A 26 28.879 10.032 29.896 1.00 0.00 O ATOM 365 OE2 GLU A 26 29.776 12.028 29.908 1.00 0.00 O ATOM 0 H GLU A 26 28.109 11.273 25.175 1.00 0.00 H new ATOM 0 HA GLU A 26 25.478 11.608 26.422 1.00 0.00 H new ATOM 0 HB2 GLU A 26 26.562 11.733 28.640 1.00 0.00 H new ATOM 0 HB3 GLU A 26 26.796 10.161 27.901 1.00 0.00 H new ATOM 0 HG2 GLU A 26 29.059 10.701 27.240 1.00 0.00 H new ATOM 0 HG3 GLU A 26 28.838 12.397 27.619 1.00 0.00 H new ATOM 372 N GLU A 27 27.221 13.822 25.256 1.00 0.00 N ATOM 373 CA GLU A 27 27.470 15.252 25.038 1.00 0.00 C ATOM 374 C GLU A 27 26.706 15.742 23.799 1.00 0.00 C ATOM 375 O GLU A 27 26.469 14.972 22.869 1.00 0.00 O ATOM 376 CB GLU A 27 28.980 15.518 24.907 1.00 0.00 C ATOM 377 CG GLU A 27 29.735 15.277 26.224 1.00 0.00 C ATOM 378 CD GLU A 27 31.249 15.425 26.046 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.872 14.480 25.505 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.841 16.458 26.450 1.00 0.00 O ATOM 0 H GLU A 27 27.461 13.249 24.447 1.00 0.00 H new ATOM 0 HA GLU A 27 27.106 15.811 25.900 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.394 14.873 24.131 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.138 16.547 24.584 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.387 15.984 26.977 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.508 14.278 26.595 1.00 0.00 H new ATOM 387 N CYS A 28 26.303 17.013 23.768 1.00 0.00 N ATOM 388 CA CYS A 28 25.570 17.575 22.629 1.00 0.00 C ATOM 389 C CYS A 28 26.443 18.497 21.762 1.00 0.00 C ATOM 390 O CYS A 28 27.302 19.221 22.279 1.00 0.00 O ATOM 391 CB CYS A 28 24.296 18.264 23.120 1.00 0.00 C ATOM 392 SG CYS A 28 23.070 18.495 21.810 1.00 0.00 S ATOM 0 H CYS A 28 26.472 17.678 24.523 1.00 0.00 H new ATOM 0 HA CYS A 28 25.281 16.754 21.972 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.855 17.672 23.923 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.554 19.234 23.544 1.00 0.00 H new ATOM 397 N LYS A 29 26.191 18.494 20.450 1.00 0.00 N ATOM 398 CA LYS A 29 26.783 19.346 19.409 1.00 0.00 C ATOM 399 C LYS A 29 25.676 20.119 18.676 1.00 0.00 C ATOM 400 O LYS A 29 24.515 19.702 18.706 1.00 0.00 O ATOM 401 CB LYS A 29 27.552 18.470 18.396 1.00 0.00 C ATOM 402 CG LYS A 29 28.534 17.429 18.967 1.00 0.00 C ATOM 403 CD LYS A 29 29.694 18.014 19.781 1.00 0.00 C ATOM 404 CE LYS A 29 30.461 16.859 20.437 1.00 0.00 C ATOM 405 NZ LYS A 29 31.525 17.333 21.350 1.00 0.00 N ATOM 0 H LYS A 29 25.513 17.843 20.054 1.00 0.00 H new ATOM 0 HA LYS A 29 27.469 20.053 19.875 1.00 0.00 H new ATOM 0 HB2 LYS A 29 26.821 17.944 17.782 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.109 19.131 17.732 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.979 16.736 19.599 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.945 16.848 18.142 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.357 18.590 19.135 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.316 18.698 20.541 1.00 0.00 H new ATOM 0 HE2 LYS A 29 29.763 16.232 20.992 1.00 0.00 H new ATOM 0 HE3 LYS A 29 30.904 16.234 19.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.014 16.515 21.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.208 17.910 20.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.102 17.908 22.107 1.00 0.00 H new ATOM 419 N CYS A 30 26.030 21.176 17.943 1.00 0.00 N ATOM 420 CA CYS A 30 25.146 21.760 16.929 1.00 0.00 C ATOM 421 C CYS A 30 25.621 21.424 15.500 1.00 0.00 C ATOM 422 O CYS A 30 26.821 21.266 15.257 1.00 0.00 O ATOM 423 CB CYS A 30 24.972 23.270 17.128 1.00 0.00 C ATOM 424 SG CYS A 30 24.755 23.915 18.809 1.00 0.00 S ATOM 0 H CYS A 30 26.929 21.649 18.033 1.00 0.00 H new ATOM 0 HA CYS A 30 24.164 21.305 17.058 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.844 23.762 16.697 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.108 23.582 16.542 1.00 0.00 H new ATOM 429 N VAL A 31 24.686 21.310 14.551 1.00 0.00 N ATOM 430 CA VAL A 31 24.933 20.848 13.168 1.00 0.00 C ATOM 431 C VAL A 31 24.099 21.596 12.105 1.00 0.00 C ATOM 432 O VAL A 31 23.034 22.136 12.418 1.00 0.00 O ATOM 433 CB VAL A 31 24.717 19.321 13.038 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.948 18.557 13.533 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.476 18.802 13.769 1.00 0.00 C ATOM 0 H VAL A 31 23.707 21.541 14.722 1.00 0.00 H new ATOM 0 HA VAL A 31 25.978 21.082 12.967 1.00 0.00 H new ATOM 0 HB VAL A 31 24.557 19.142 11.975 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.776 17.485 13.433 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.816 18.842 12.939 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.130 18.799 14.580 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.396 17.724 13.629 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.561 19.025 14.833 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.587 19.287 13.366 1.00 0.00 H new ATOM 445 N PRO A 32 24.556 21.634 10.833 1.00 0.00 N ATOM 446 CA PRO A 32 23.962 22.426 9.748 1.00 0.00 C ATOM 447 C PRO A 32 22.781 21.710 9.052 1.00 0.00 C ATOM 448 O PRO A 32 22.745 21.583 7.823 1.00 0.00 O ATOM 449 CB PRO A 32 25.143 22.748 8.821 1.00 0.00 C ATOM 450 CG PRO A 32 25.984 21.477 8.912 1.00 0.00 C ATOM 451 CD PRO A 32 25.820 21.066 10.371 1.00 0.00 C ATOM 0 HA PRO A 32 23.490 23.339 10.111 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.816 22.947 7.800 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.695 23.626 9.156 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.625 20.705 8.232 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.028 21.664 8.659 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.814 19.980 10.468 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.651 21.435 10.972 1.00 0.00 H new ATOM 459 N TYR A 33 21.810 21.237 9.844 1.00 0.00 N ATOM 460 CA TYR A 33 20.610 20.487 9.415 1.00 0.00 C ATOM 461 C TYR A 33 20.920 19.326 8.454 1.00 0.00 C ATOM 462 O TYR A 33 21.843 18.533 8.750 1.00 0.00 O ATOM 463 CB TYR A 33 19.535 21.451 8.874 1.00 0.00 C ATOM 464 CG TYR A 33 19.142 22.601 9.783 1.00 0.00 C ATOM 465 CD1 TYR A 33 19.885 23.797 9.754 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.010 22.501 10.616 1.00 0.00 C ATOM 467 CE1 TYR A 33 19.498 24.892 10.549 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.628 23.589 11.426 1.00 0.00 C ATOM 469 CZ TYR A 33 18.371 24.787 11.392 1.00 0.00 C ATOM 470 OH TYR A 33 18.013 25.835 12.177 1.00 0.00 O ATOM 471 OXT TYR A 33 20.240 19.160 7.415 1.00 0.00 O ATOM 0 H TYR A 33 21.836 21.371 10.855 1.00 0.00 H new ATOM 0 HA TYR A 33 20.202 19.999 10.300 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.892 21.867 7.932 1.00 0.00 H new ATOM 0 HB3 TYR A 33 18.639 20.872 8.648 1.00 0.00 H new ATOM 0 HD1 TYR A 33 20.755 23.874 9.119 1.00 0.00 H new ATOM 0 HD2 TYR A 33 17.433 21.588 10.634 1.00 0.00 H new ATOM 0 HE1 TYR A 33 20.063 25.812 10.514 1.00 0.00 H new ATOM 0 HE2 TYR A 33 16.767 23.505 12.072 1.00 0.00 H new ATOM 0 HH TYR A 33 18.589 26.603 11.980 1.00 0.00 H new TER 481 TYR A 33