USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 247 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+ -141:sc= 1.11 (180deg=-0.0903) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.0407 K(o=0.041,f=-4.1!) 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+ 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.332 16.052 24.472 1.00 0.00 N ATOM 2 CA GLY A 1 10.934 17.425 24.830 1.00 0.00 C ATOM 3 C GLY A 1 9.596 17.429 25.538 1.00 0.00 C ATOM 4 O GLY A 1 8.558 17.263 24.897 1.00 0.00 O ATOM 0 H1 GLY A 1 12.355 15.937 24.620 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.818 15.374 25.070 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.105 15.874 23.473 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.692 17.872 25.473 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.877 18.038 23.931 1.00 0.00 H new ATOM 10 N SER A 2 9.604 17.581 26.862 1.00 0.00 N ATOM 11 CA SER A 2 8.413 17.439 27.719 1.00 0.00 C ATOM 12 C SER A 2 8.387 18.352 28.955 1.00 0.00 C ATOM 13 O SER A 2 7.384 18.356 29.673 1.00 0.00 O ATOM 14 CB SER A 2 8.301 15.988 28.199 1.00 0.00 C ATOM 15 OG SER A 2 8.071 15.097 27.127 1.00 0.00 O ATOM 0 H SER A 2 10.450 17.810 27.384 1.00 0.00 H new ATOM 0 HA SER A 2 7.573 17.739 27.092 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.217 15.705 28.717 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.488 15.906 28.921 1.00 0.00 H new ATOM 0 HG SER A 2 8.007 14.181 27.471 1.00 0.00 H new ATOM 21 N ALA A 3 9.440 19.125 29.231 1.00 0.00 N ATOM 22 CA ALA A 3 9.535 19.991 30.413 1.00 0.00 C ATOM 23 C ALA A 3 9.707 21.472 30.048 1.00 0.00 C ATOM 24 O ALA A 3 9.109 22.341 30.693 1.00 0.00 O ATOM 25 CB ALA A 3 10.683 19.487 31.296 1.00 0.00 C ATOM 0 H ALA A 3 10.264 19.169 28.632 1.00 0.00 H new ATOM 0 HA ALA A 3 8.596 19.936 30.964 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.767 20.120 32.179 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.482 18.461 31.603 1.00 0.00 H new ATOM 0 HB3 ALA A 3 11.616 19.522 30.734 1.00 0.00 H new ATOM 31 N PHE A 4 10.507 21.766 29.021 1.00 0.00 N ATOM 32 CA PHE A 4 10.858 23.135 28.634 1.00 0.00 C ATOM 33 C PHE A 4 11.209 23.309 27.144 1.00 0.00 C ATOM 34 O PHE A 4 11.334 24.448 26.691 1.00 0.00 O ATOM 35 CB PHE A 4 12.033 23.573 29.529 1.00 0.00 C ATOM 36 CG PHE A 4 12.267 25.069 29.581 1.00 0.00 C ATOM 37 CD1 PHE A 4 11.333 25.901 30.227 1.00 0.00 C ATOM 38 CD2 PHE A 4 13.425 25.629 29.012 1.00 0.00 C ATOM 39 CE1 PHE A 4 11.552 27.288 30.294 1.00 0.00 C ATOM 40 CE2 PHE A 4 13.644 27.016 29.083 1.00 0.00 C ATOM 41 CZ PHE A 4 12.705 27.847 29.721 1.00 0.00 C ATOM 0 H PHE A 4 10.934 21.054 28.429 1.00 0.00 H new ATOM 0 HA PHE A 4 9.979 23.764 28.777 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.855 23.212 30.542 1.00 0.00 H new ATOM 0 HB3 PHE A 4 12.943 23.089 29.173 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.447 25.473 30.672 1.00 0.00 H new ATOM 0 HD2 PHE A 4 14.146 24.993 28.520 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.832 27.924 30.787 1.00 0.00 H new ATOM 0 HE2 PHE A 4 14.535 27.444 28.647 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.871 28.913 29.770 1.00 0.00 H new ATOM 51 N CYS A 5 11.398 22.224 26.380 1.00 0.00 N ATOM 52 CA CYS A 5 11.933 22.267 25.016 1.00 0.00 C ATOM 53 C CYS A 5 11.062 21.555 23.960 1.00 0.00 C ATOM 54 O CYS A 5 10.378 20.564 24.242 1.00 0.00 O ATOM 55 CB CYS A 5 13.343 21.660 25.032 1.00 0.00 C ATOM 56 SG CYS A 5 14.461 22.302 23.759 1.00 0.00 S ATOM 0 H CYS A 5 11.180 21.280 26.698 1.00 0.00 H new ATOM 0 HA CYS A 5 11.946 23.314 24.713 1.00 0.00 H new ATOM 0 HB2 CYS A 5 13.789 21.838 26.011 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.260 20.580 24.911 1.00 0.00 H new ATOM 61 N ASN A 6 11.201 22.023 22.716 1.00 0.00 N ATOM 62 CA ASN A 6 10.824 21.363 21.463 1.00 0.00 C ATOM 63 C ASN A 6 12.036 21.467 20.517 1.00 0.00 C ATOM 64 O ASN A 6 12.589 22.564 20.369 1.00 0.00 O ATOM 65 CB ASN A 6 9.572 22.067 20.893 1.00 0.00 C ATOM 66 CG ASN A 6 8.920 21.382 19.709 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.524 20.612 18.975 1.00 0.00 O ATOM 68 ND2 ASN A 6 7.681 21.714 19.445 1.00 0.00 N ATOM 0 H ASN A 6 11.611 22.942 22.546 1.00 0.00 H new ATOM 0 HA ASN A 6 10.572 20.312 21.601 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.834 22.158 21.690 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.849 23.079 20.598 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.214 21.330 18.623 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.183 22.357 20.061 1.00 0.00 H new ATOM 75 N LEU A 7 12.458 20.381 19.849 1.00 0.00 N ATOM 76 CA LEU A 7 13.571 20.465 18.886 1.00 0.00 C ATOM 77 C LEU A 7 13.278 21.503 17.795 1.00 0.00 C ATOM 78 O LEU A 7 14.195 22.215 17.397 1.00 0.00 O ATOM 79 CB LEU A 7 13.946 19.077 18.324 1.00 0.00 C ATOM 80 CG LEU A 7 15.075 19.120 17.266 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.799 17.770 17.302 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.551 19.242 15.833 1.00 0.00 C ATOM 0 H LEU A 7 12.055 19.450 19.954 1.00 0.00 H new ATOM 0 HA LEU A 7 14.456 20.817 19.417 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.255 18.433 19.147 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.060 18.623 17.879 1.00 0.00 H new ATOM 0 HG LEU A 7 15.698 19.982 17.504 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.603 17.768 16.566 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.217 17.608 18.296 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.093 16.972 17.071 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.391 19.267 15.139 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.916 18.386 15.604 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.972 20.160 15.734 1.00 0.00 H new ATOM 94 N ARG A 8 12.004 21.682 17.418 1.00 0.00 N ATOM 95 CA ARG A 8 11.521 22.722 16.497 1.00 0.00 C ATOM 96 C ARG A 8 12.095 24.111 16.772 1.00 0.00 C ATOM 97 O ARG A 8 12.568 24.789 15.865 1.00 0.00 O ATOM 98 CB ARG A 8 9.988 22.782 16.637 1.00 0.00 C ATOM 99 CG ARG A 8 9.286 23.772 15.698 1.00 0.00 C ATOM 100 CD ARG A 8 9.071 23.165 14.317 1.00 0.00 C ATOM 101 NE ARG A 8 10.325 22.954 13.561 1.00 0.00 N ATOM 102 CZ ARG A 8 10.990 23.813 12.806 1.00 0.00 C ATOM 103 NH1 ARG A 8 10.569 25.023 12.592 1.00 0.00 N ATOM 104 NH2 ARG A 8 12.110 23.456 12.246 1.00 0.00 N ATOM 0 H ARG A 8 11.252 21.083 17.759 1.00 0.00 H new ATOM 0 HA ARG A 8 11.847 22.452 15.492 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.583 21.786 16.458 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.743 23.045 17.666 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.326 24.062 16.124 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.883 24.680 15.610 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.557 22.210 14.425 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.415 23.817 13.741 1.00 0.00 H new ATOM 0 HE ARG A 8 10.731 22.021 13.631 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.696 25.341 13.013 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.111 25.655 12.003 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.474 22.514 12.389 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.623 24.118 11.664 1.00 0.00 H new ATOM 118 N ARG A 9 12.048 24.531 18.035 1.00 0.00 N ATOM 119 CA ARG A 9 12.418 25.882 18.467 1.00 0.00 C ATOM 120 C ARG A 9 13.919 25.993 18.746 1.00 0.00 C ATOM 121 O ARG A 9 14.524 27.022 18.452 1.00 0.00 O ATOM 122 CB ARG A 9 11.495 26.244 19.637 1.00 0.00 C ATOM 123 CG ARG A 9 11.651 27.701 20.098 1.00 0.00 C ATOM 124 CD ARG A 9 10.572 28.096 21.110 1.00 0.00 C ATOM 125 NE ARG A 9 10.698 27.338 22.369 1.00 0.00 N ATOM 126 CZ ARG A 9 10.222 27.693 23.544 1.00 0.00 C ATOM 127 NH1 ARG A 9 9.431 28.712 23.703 1.00 0.00 N ATOM 128 NH2 ARG A 9 10.523 27.002 24.599 1.00 0.00 N ATOM 0 H ARG A 9 11.746 23.932 18.803 1.00 0.00 H new ATOM 0 HA ARG A 9 12.266 26.622 17.682 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.460 26.071 19.343 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.703 25.579 20.476 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.636 27.837 20.545 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.599 28.363 19.234 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.644 29.163 21.320 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.587 27.921 20.678 1.00 0.00 H new ATOM 0 HE ARG A 9 11.203 26.453 22.325 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.155 29.274 22.898 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.086 28.950 24.633 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.128 26.185 24.518 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.155 27.276 25.510 1.00 0.00 H new ATOM 142 N CYS A 10 14.544 24.890 19.166 1.00 0.00 N ATOM 143 CA CYS A 10 16.000 24.770 19.189 1.00 0.00 C ATOM 144 C CYS A 10 16.611 24.864 17.782 1.00 0.00 C ATOM 145 O CYS A 10 17.637 25.523 17.626 1.00 0.00 O ATOM 146 CB CYS A 10 16.381 23.449 19.854 1.00 0.00 C ATOM 147 SG CYS A 10 18.162 23.078 19.871 1.00 0.00 S ATOM 0 H CYS A 10 14.055 24.059 19.498 1.00 0.00 H new ATOM 0 HA CYS A 10 16.404 25.604 19.762 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.018 23.460 20.882 1.00 0.00 H new ATOM 0 HB3 CYS A 10 15.862 22.639 19.341 1.00 0.00 H new ATOM 152 N GLU A 11 15.978 24.285 16.744 1.00 0.00 N ATOM 153 CA GLU A 11 16.461 24.418 15.362 1.00 0.00 C ATOM 154 C GLU A 11 16.710 25.890 15.014 1.00 0.00 C ATOM 155 O GLU A 11 17.748 26.247 14.466 1.00 0.00 O ATOM 156 CB GLU A 11 15.529 23.809 14.299 1.00 0.00 C ATOM 157 CG GLU A 11 15.610 22.292 14.142 1.00 0.00 C ATOM 158 CD GLU A 11 14.935 21.844 12.836 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.443 22.205 11.748 1.00 0.00 O ATOM 160 OE2 GLU A 11 13.883 21.160 12.858 1.00 0.00 O ATOM 0 H GLU A 11 15.133 23.722 16.839 1.00 0.00 H new ATOM 0 HA GLU A 11 17.389 23.848 15.335 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.502 24.076 14.546 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.755 24.269 13.337 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.653 21.976 14.145 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.128 21.807 14.991 1.00 0.00 H new ATOM 167 N LEU A 12 15.793 26.766 15.409 1.00 0.00 N ATOM 168 CA LEU A 12 15.799 28.175 15.038 1.00 0.00 C ATOM 169 C LEU A 12 16.724 29.049 15.890 1.00 0.00 C ATOM 170 O LEU A 12 17.317 29.974 15.330 1.00 0.00 O ATOM 171 CB LEU A 12 14.343 28.629 15.059 1.00 0.00 C ATOM 172 CG LEU A 12 13.559 28.054 13.866 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.074 28.305 14.124 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.952 28.705 12.537 1.00 0.00 C ATOM 0 H LEU A 12 15.008 26.510 16.009 1.00 0.00 H new ATOM 0 HA LEU A 12 16.227 28.294 14.043 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.875 28.312 15.991 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.299 29.718 15.034 1.00 0.00 H new ATOM 0 HG LEU A 12 13.786 26.991 13.782 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.488 27.908 13.295 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.776 27.809 15.048 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.896 29.377 14.214 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.369 28.263 11.729 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.754 29.776 12.584 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.013 28.540 12.351 1.00 0.00 H new ATOM 186 N SER A 13 16.964 28.721 17.165 1.00 0.00 N ATOM 187 CA SER A 13 18.102 29.288 17.919 1.00 0.00 C ATOM 188 C SER A 13 19.456 28.929 17.276 1.00 0.00 C ATOM 189 O SER A 13 20.439 29.652 17.437 1.00 0.00 O ATOM 190 CB SER A 13 18.121 28.766 19.362 1.00 0.00 C ATOM 191 OG SER A 13 16.956 29.122 20.089 1.00 0.00 O ATOM 0 H SER A 13 16.391 28.069 17.700 1.00 0.00 H new ATOM 0 HA SER A 13 17.965 30.369 17.904 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.219 27.680 19.350 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.999 29.160 19.875 1.00 0.00 H new ATOM 0 HG SER A 13 17.017 28.765 21.000 1.00 0.00 H new ATOM 197 N CYS A 14 19.515 27.819 16.538 1.00 0.00 N ATOM 198 CA CYS A 14 20.739 27.247 15.983 1.00 0.00 C ATOM 199 C CYS A 14 21.021 27.568 14.509 1.00 0.00 C ATOM 200 O CYS A 14 22.157 27.465 14.048 1.00 0.00 O ATOM 201 CB CYS A 14 20.635 25.746 16.172 1.00 0.00 C ATOM 202 SG CYS A 14 20.797 25.182 17.885 1.00 0.00 S ATOM 0 H CYS A 14 18.683 27.277 16.304 1.00 0.00 H new ATOM 0 HA CYS A 14 21.578 27.699 16.512 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.673 25.411 15.784 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.407 25.264 15.571 1.00 0.00 H new ATOM 207 N ARG A 15 20.018 27.971 13.736 1.00 0.00 N ATOM 208 CA ARG A 15 20.166 28.199 12.284 1.00 0.00 C ATOM 209 C ARG A 15 20.682 29.580 11.908 1.00 0.00 C ATOM 210 O ARG A 15 21.384 29.730 10.908 1.00 0.00 O ATOM 211 CB ARG A 15 18.797 27.980 11.687 1.00 0.00 C ATOM 212 CG ARG A 15 18.548 26.475 11.499 1.00 0.00 C ATOM 213 CD ARG A 15 17.087 26.165 11.151 1.00 0.00 C ATOM 214 NE ARG A 15 16.904 24.737 10.837 1.00 0.00 N ATOM 215 CZ ARG A 15 17.278 24.109 9.738 1.00 0.00 C ATOM 216 NH1 ARG A 15 17.812 24.704 8.710 1.00 0.00 N ATOM 217 NH2 ARG A 15 17.117 22.828 9.653 1.00 0.00 N ATOM 0 H ARG A 15 19.078 28.151 14.087 1.00 0.00 H new ATOM 0 HA ARG A 15 20.920 27.512 11.900 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.034 28.406 12.338 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.721 28.493 10.728 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.195 26.098 10.707 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.821 25.947 12.413 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.445 26.441 11.988 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.778 26.770 10.299 1.00 0.00 H new ATOM 0 HE ARG A 15 16.437 24.172 11.547 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.962 25.713 8.726 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.080 24.161 7.889 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.704 22.313 10.431 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.403 22.333 8.808 1.00 0.00 H new ATOM 231 N SER A 16 20.447 30.560 12.779 1.00 0.00 N ATOM 232 CA SER A 16 21.135 31.862 12.822 1.00 0.00 C ATOM 233 C SER A 16 22.665 31.763 12.724 1.00 0.00 C ATOM 234 O SER A 16 23.335 32.740 12.384 1.00 0.00 O ATOM 235 CB SER A 16 20.817 32.475 14.187 1.00 0.00 C ATOM 236 OG SER A 16 19.434 32.740 14.296 1.00 0.00 O ATOM 0 H SER A 16 19.741 30.470 13.510 1.00 0.00 H new ATOM 0 HA SER A 16 20.792 32.447 11.968 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.127 31.794 14.980 1.00 0.00 H new ATOM 0 HB3 SER A 16 21.382 33.397 14.319 1.00 0.00 H new ATOM 0 HG SER A 16 19.244 33.130 15.175 1.00 0.00 H new ATOM 242 N LEU A 17 23.193 30.578 13.044 1.00 0.00 N ATOM 243 CA LEU A 17 24.594 30.235 13.263 1.00 0.00 C ATOM 244 C LEU A 17 25.226 29.500 12.069 1.00 0.00 C ATOM 245 O LEU A 17 26.405 29.147 12.134 1.00 0.00 O ATOM 246 CB LEU A 17 24.661 29.343 14.518 1.00 0.00 C ATOM 247 CG LEU A 17 23.666 29.649 15.657 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.948 28.681 16.804 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.873 31.061 16.217 1.00 0.00 C ATOM 0 H LEU A 17 22.592 29.763 13.167 1.00 0.00 H new ATOM 0 HA LEU A 17 25.162 31.157 13.389 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.509 28.310 14.206 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.670 29.408 14.925 1.00 0.00 H new ATOM 0 HG LEU A 17 22.655 29.556 15.261 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.257 28.877 17.624 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.817 27.656 16.456 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.972 28.818 17.152 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.156 31.244 17.017 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.886 31.152 16.609 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.725 31.793 15.423 1.00 0.00 H new ATOM 261 N GLY A 18 24.438 29.187 11.031 1.00 0.00 N ATOM 262 CA GLY A 18 24.865 28.297 9.944 1.00 0.00 C ATOM 263 C GLY A 18 24.897 26.817 10.334 1.00 0.00 C ATOM 264 O GLY A 18 25.673 26.051 9.767 1.00 0.00 O ATOM 0 H GLY A 18 23.488 29.543 10.922 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.192 28.425 9.096 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.858 28.597 9.610 1.00 0.00 H new ATOM 268 N LEU A 19 24.094 26.427 11.331 1.00 0.00 N ATOM 269 CA LEU A 19 24.002 25.075 11.889 1.00 0.00 C ATOM 270 C LEU A 19 22.555 24.555 11.817 1.00 0.00 C ATOM 271 O LEU A 19 21.641 25.255 11.385 1.00 0.00 O ATOM 272 CB LEU A 19 24.527 25.088 13.346 1.00 0.00 C ATOM 273 CG LEU A 19 25.933 25.674 13.551 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.289 25.686 15.038 1.00 0.00 C ATOM 275 CD2 LEU A 19 27.026 24.877 12.833 1.00 0.00 C ATOM 0 H LEU A 19 23.460 27.079 11.793 1.00 0.00 H new ATOM 0 HA LEU A 19 24.619 24.395 11.301 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.826 25.655 13.959 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.523 24.065 13.722 1.00 0.00 H new ATOM 0 HG LEU A 19 25.897 26.680 13.134 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.287 26.103 15.170 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.566 26.296 15.580 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.268 24.667 15.425 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.995 25.341 13.017 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.037 23.854 13.209 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.825 24.868 11.762 1.00 0.00 H new ATOM 287 N LEU A 20 22.350 23.320 12.255 1.00 0.00 N ATOM 288 CA LEU A 20 21.063 22.746 12.648 1.00 0.00 C ATOM 289 C LEU A 20 20.947 22.849 14.171 1.00 0.00 C ATOM 290 O LEU A 20 21.960 22.952 14.854 1.00 0.00 O ATOM 291 CB LEU A 20 21.031 21.292 12.148 1.00 0.00 C ATOM 292 CG LEU A 20 19.944 20.372 12.722 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.552 20.803 12.253 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.151 18.936 12.250 1.00 0.00 C ATOM 0 H LEU A 20 23.116 22.653 12.352 1.00 0.00 H new ATOM 0 HA LEU A 20 20.214 23.273 12.213 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.919 21.311 11.064 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.001 20.841 12.360 1.00 0.00 H new ATOM 0 HG LEU A 20 20.016 20.438 13.808 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.802 20.134 12.675 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.356 21.823 12.585 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.505 20.760 11.165 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.371 18.300 12.668 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.104 18.900 11.162 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.126 18.580 12.583 1.00 0.00 H new ATOM 306 N GLY A 21 19.735 22.764 14.710 1.00 0.00 N ATOM 307 CA GLY A 21 19.505 22.572 16.147 1.00 0.00 C ATOM 308 C GLY A 21 18.898 21.216 16.484 1.00 0.00 C ATOM 309 O GLY A 21 18.063 20.685 15.759 1.00 0.00 O ATOM 0 H GLY A 21 18.876 22.826 14.163 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.451 22.681 16.677 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.844 23.359 16.510 1.00 0.00 H new ATOM 313 N LYS A 22 19.338 20.653 17.604 1.00 0.00 N ATOM 314 CA LYS A 22 18.960 19.355 18.141 1.00 0.00 C ATOM 315 C LYS A 22 18.712 19.512 19.646 1.00 0.00 C ATOM 316 O LYS A 22 19.648 19.553 20.436 1.00 0.00 O ATOM 317 CB LYS A 22 20.111 18.380 17.840 1.00 0.00 C ATOM 318 CG LYS A 22 20.257 17.914 16.384 1.00 0.00 C ATOM 319 CD LYS A 22 19.176 16.924 15.914 1.00 0.00 C ATOM 320 CE LYS A 22 19.844 15.652 15.383 1.00 0.00 C ATOM 321 NZ LYS A 22 18.903 14.767 14.657 1.00 0.00 N ATOM 0 H LYS A 22 20.016 21.127 18.201 1.00 0.00 H new ATOM 0 HA LYS A 22 18.047 18.966 17.691 1.00 0.00 H new ATOM 0 HB2 LYS A 22 21.046 18.853 18.141 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.983 17.498 18.468 1.00 0.00 H new ATOM 0 HG2 LYS A 22 20.237 18.788 15.733 1.00 0.00 H new ATOM 0 HG3 LYS A 22 21.235 17.448 16.262 1.00 0.00 H new ATOM 0 HD2 LYS A 22 18.508 16.679 16.740 1.00 0.00 H new ATOM 0 HD3 LYS A 22 18.565 17.379 15.134 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.662 15.928 14.718 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.282 15.103 16.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.409 13.923 14.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 18.135 14.478 15.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.503 15.278 13.844 1.00 0.00 H new ATOM 335 N CYS A 23 17.447 19.609 20.052 1.00 0.00 N ATOM 336 CA CYS A 23 17.032 19.524 21.458 1.00 0.00 C ATOM 337 C CYS A 23 16.223 18.243 21.648 1.00 0.00 C ATOM 338 O CYS A 23 14.993 18.236 21.649 1.00 0.00 O ATOM 339 CB CYS A 23 16.293 20.788 21.878 1.00 0.00 C ATOM 340 SG CYS A 23 15.869 20.847 23.629 1.00 0.00 S ATOM 0 H CYS A 23 16.669 19.751 19.408 1.00 0.00 H new ATOM 0 HA CYS A 23 17.898 19.466 22.117 1.00 0.00 H new ATOM 0 HB2 CYS A 23 16.909 21.654 21.635 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.379 20.873 21.291 1.00 0.00 H new ATOM 345 N ILE A 24 16.960 17.137 21.648 1.00 0.00 N ATOM 346 CA ILE A 24 16.468 15.794 21.351 1.00 0.00 C ATOM 347 C ILE A 24 15.680 15.208 22.521 1.00 0.00 C ATOM 348 O ILE A 24 14.482 14.968 22.380 1.00 0.00 O ATOM 349 CB ILE A 24 17.625 14.889 20.865 1.00 0.00 C ATOM 350 CG1 ILE A 24 18.606 15.657 19.936 1.00 0.00 C ATOM 351 CG2 ILE A 24 17.006 13.660 20.172 1.00 0.00 C ATOM 352 CD1 ILE A 24 19.597 14.767 19.186 1.00 0.00 C ATOM 0 H ILE A 24 17.957 17.151 21.864 1.00 0.00 H new ATOM 0 HA ILE A 24 15.755 15.856 20.529 1.00 0.00 H new ATOM 0 HB ILE A 24 18.225 14.563 21.714 1.00 0.00 H new ATOM 0 HG12 ILE A 24 18.027 16.227 19.209 1.00 0.00 H new ATOM 0 HG13 ILE A 24 19.164 16.377 20.534 1.00 0.00 H new ATOM 0 HG21 ILE A 24 17.801 13.003 19.818 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.378 13.121 20.881 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.401 13.986 19.326 1.00 0.00 H new ATOM 0 HD11 ILE A 24 20.242 15.386 18.562 1.00 0.00 H new ATOM 0 HD12 ILE A 24 20.206 14.216 19.903 1.00 0.00 H new ATOM 0 HD13 ILE A 24 19.051 14.064 18.557 1.00 0.00 H new ATOM 364 N GLY A 25 16.308 15.094 23.690 1.00 0.00 N ATOM 365 CA GLY A 25 15.596 15.007 24.961 1.00 0.00 C ATOM 366 C GLY A 25 15.071 16.383 25.373 1.00 0.00 C ATOM 367 O GLY A 25 13.911 16.718 25.147 1.00 0.00 O ATOM 0 H GLY A 25 17.323 15.059 23.781 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.766 14.306 24.873 1.00 0.00 H new ATOM 0 HA3 GLY A 25 16.261 14.619 25.732 1.00 0.00 H new ATOM 371 N GLU A 26 15.942 17.205 25.951 1.00 0.00 N ATOM 372 CA GLU A 26 15.554 18.486 26.584 1.00 0.00 C ATOM 373 C GLU A 26 16.667 19.560 26.577 1.00 0.00 C ATOM 374 O GLU A 26 16.432 20.718 26.929 1.00 0.00 O ATOM 375 CB GLU A 26 15.085 18.211 28.030 1.00 0.00 C ATOM 376 CG GLU A 26 13.942 19.125 28.513 1.00 0.00 C ATOM 377 CD GLU A 26 12.559 18.720 27.978 1.00 0.00 C ATOM 378 OE1 GLU A 26 12.194 17.523 28.008 1.00 0.00 O ATOM 379 OE2 GLU A 26 11.761 19.614 27.603 1.00 0.00 O ATOM 0 H GLU A 26 16.942 17.012 26.000 1.00 0.00 H new ATOM 0 HA GLU A 26 14.745 18.902 25.983 1.00 0.00 H new ATOM 0 HB2 GLU A 26 14.759 17.173 28.102 1.00 0.00 H new ATOM 0 HB3 GLU A 26 15.935 18.326 28.703 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.917 19.116 29.603 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.154 20.150 28.208 1.00 0.00 H new ATOM 386 N GLU A 27 17.882 19.199 26.154 1.00 0.00 N ATOM 387 CA GLU A 27 19.065 20.060 26.113 1.00 0.00 C ATOM 388 C GLU A 27 19.392 20.485 24.671 1.00 0.00 C ATOM 389 O GLU A 27 19.688 19.654 23.817 1.00 0.00 O ATOM 390 CB GLU A 27 20.247 19.399 26.853 1.00 0.00 C ATOM 391 CG GLU A 27 20.839 18.089 26.297 1.00 0.00 C ATOM 392 CD GLU A 27 19.913 16.869 26.420 1.00 0.00 C ATOM 393 OE1 GLU A 27 19.007 16.690 25.568 1.00 0.00 O ATOM 394 OE2 GLU A 27 20.115 16.038 27.338 1.00 0.00 O ATOM 0 H GLU A 27 18.075 18.256 25.816 1.00 0.00 H new ATOM 0 HA GLU A 27 18.852 20.985 26.650 1.00 0.00 H new ATOM 0 HB2 GLU A 27 21.054 20.130 26.902 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.928 19.207 27.877 1.00 0.00 H new ATOM 0 HG2 GLU A 27 21.089 18.235 25.246 1.00 0.00 H new ATOM 0 HG3 GLU A 27 21.771 17.876 26.820 1.00 0.00 H new ATOM 401 N CYS A 28 19.319 21.778 24.357 1.00 0.00 N ATOM 402 CA CYS A 28 19.521 22.266 22.989 1.00 0.00 C ATOM 403 C CYS A 28 21.013 22.328 22.629 1.00 0.00 C ATOM 404 O CYS A 28 21.765 23.105 23.229 1.00 0.00 O ATOM 405 CB CYS A 28 18.828 23.625 22.827 1.00 0.00 C ATOM 406 SG CYS A 28 18.971 24.405 21.191 1.00 0.00 S ATOM 0 H CYS A 28 19.120 22.513 25.036 1.00 0.00 H new ATOM 0 HA CYS A 28 19.069 21.564 22.288 1.00 0.00 H new ATOM 0 HB2 CYS A 28 17.770 23.500 23.056 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.237 24.309 23.570 1.00 0.00 H new ATOM 411 N LYS A 29 21.433 21.532 21.638 1.00 0.00 N ATOM 412 CA LYS A 29 22.730 21.640 20.950 1.00 0.00 C ATOM 413 C LYS A 29 22.539 22.135 19.515 1.00 0.00 C ATOM 414 O LYS A 29 21.539 21.791 18.887 1.00 0.00 O ATOM 415 CB LYS A 29 23.498 20.302 21.011 1.00 0.00 C ATOM 416 CG LYS A 29 22.918 19.122 20.223 1.00 0.00 C ATOM 417 CD LYS A 29 23.951 17.992 20.145 1.00 0.00 C ATOM 418 CE LYS A 29 23.345 16.660 19.686 1.00 0.00 C ATOM 419 NZ LYS A 29 24.397 15.624 19.585 1.00 0.00 N ATOM 0 H LYS A 29 20.861 20.768 21.279 1.00 0.00 H new ATOM 0 HA LYS A 29 23.340 22.380 21.468 1.00 0.00 H new ATOM 0 HB2 LYS A 29 24.513 20.479 20.655 1.00 0.00 H new ATOM 0 HB3 LYS A 29 23.574 20.004 22.057 1.00 0.00 H new ATOM 0 HG2 LYS A 29 22.008 18.763 20.705 1.00 0.00 H new ATOM 0 HG3 LYS A 29 22.641 19.444 19.219 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.746 18.280 19.457 1.00 0.00 H new ATOM 0 HD3 LYS A 29 24.410 17.858 21.124 1.00 0.00 H new ATOM 0 HE2 LYS A 29 22.577 16.340 20.390 1.00 0.00 H new ATOM 0 HE3 LYS A 29 22.858 16.788 18.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 23.972 14.727 19.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.116 15.925 18.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.843 15.491 20.515 1.00 0.00 H new ATOM 433 N CYS A 30 23.500 22.876 18.969 1.00 0.00 N ATOM 434 CA CYS A 30 23.547 23.176 17.536 1.00 0.00 C ATOM 435 C CYS A 30 24.696 22.423 16.879 1.00 0.00 C ATOM 436 O CYS A 30 25.791 22.307 17.434 1.00 0.00 O ATOM 437 CB CYS A 30 23.659 24.679 17.256 1.00 0.00 C ATOM 438 SG CYS A 30 22.681 25.751 18.334 1.00 0.00 S ATOM 0 H CYS A 30 24.267 23.285 19.503 1.00 0.00 H new ATOM 0 HA CYS A 30 22.603 22.843 17.104 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.707 24.969 17.340 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.359 24.861 16.224 1.00 0.00 H new ATOM 443 N VAL A 31 24.431 21.907 15.686 1.00 0.00 N ATOM 444 CA VAL A 31 25.245 20.893 15.028 1.00 0.00 C ATOM 445 C VAL A 31 25.529 21.259 13.565 1.00 0.00 C ATOM 446 O VAL A 31 24.610 21.685 12.858 1.00 0.00 O ATOM 447 CB VAL A 31 24.562 19.518 15.152 1.00 0.00 C ATOM 448 CG1 VAL A 31 24.407 19.092 16.618 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.198 19.381 14.472 1.00 0.00 C ATOM 0 H VAL A 31 23.621 22.190 15.134 1.00 0.00 H new ATOM 0 HA VAL A 31 26.213 20.844 15.527 1.00 0.00 H new ATOM 0 HB VAL A 31 25.247 18.862 14.615 1.00 0.00 H new ATOM 0 HG11 VAL A 31 23.921 18.117 16.664 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.390 19.030 17.085 1.00 0.00 H new ATOM 0 HG13 VAL A 31 23.799 19.826 17.148 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.814 18.372 14.626 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.503 20.103 14.901 1.00 0.00 H new ATOM 0 HG23 VAL A 31 23.303 19.570 13.404 1.00 0.00 H new ATOM 459 N PRO A 32 26.767 21.096 13.065 1.00 0.00 N ATOM 460 CA PRO A 32 27.053 21.224 11.641 1.00 0.00 C ATOM 461 C PRO A 32 26.498 19.988 10.922 1.00 0.00 C ATOM 462 O PRO A 32 27.130 18.929 10.864 1.00 0.00 O ATOM 463 CB PRO A 32 28.567 21.414 11.530 1.00 0.00 C ATOM 464 CG PRO A 32 29.139 20.840 12.826 1.00 0.00 C ATOM 465 CD PRO A 32 27.980 20.821 13.821 1.00 0.00 C ATOM 0 HA PRO A 32 26.575 22.076 11.159 1.00 0.00 H new ATOM 0 HB2 PRO A 32 28.966 20.894 10.659 1.00 0.00 H new ATOM 0 HB3 PRO A 32 28.825 22.467 11.418 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.535 19.837 12.668 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.961 21.453 13.195 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.914 19.853 14.318 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.127 21.570 14.600 1.00 0.00 H new ATOM 473 N TYR A 33 25.259 20.123 10.440 1.00 0.00 N ATOM 474 CA TYR A 33 24.492 19.075 9.742 1.00 0.00 C ATOM 475 C TYR A 33 25.046 18.728 8.351 1.00 0.00 C ATOM 476 O TYR A 33 24.792 17.597 7.881 1.00 0.00 O ATOM 477 CB TYR A 33 22.989 19.394 9.713 1.00 0.00 C ATOM 478 CG TYR A 33 22.564 20.600 8.895 1.00 0.00 C ATOM 479 CD1 TYR A 33 22.860 21.896 9.352 1.00 0.00 C ATOM 480 CD2 TYR A 33 21.839 20.427 7.700 1.00 0.00 C ATOM 481 CE1 TYR A 33 22.509 23.019 8.571 1.00 0.00 C ATOM 482 CE2 TYR A 33 21.447 21.547 6.939 1.00 0.00 C ATOM 483 CZ TYR A 33 21.801 22.846 7.359 1.00 0.00 C ATOM 484 OH TYR A 33 21.486 23.912 6.574 1.00 0.00 O ATOM 485 OXT TYR A 33 25.721 19.589 7.725 1.00 0.00 O ATOM 0 H TYR A 33 24.739 20.996 10.526 1.00 0.00 H new ATOM 0 HA TYR A 33 24.620 18.168 10.332 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.463 18.520 9.329 1.00 0.00 H new ATOM 0 HB3 TYR A 33 22.653 19.543 10.739 1.00 0.00 H new ATOM 0 HD1 TYR A 33 23.356 22.033 10.301 1.00 0.00 H new ATOM 0 HD2 TYR A 33 21.582 19.433 7.365 1.00 0.00 H new ATOM 0 HE1 TYR A 33 22.782 24.011 8.900 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.875 21.410 6.033 1.00 0.00 H new ATOM 0 HH TYR A 33 21.000 23.602 5.781 1.00 0.00 H new TER 495 TYR A 33