USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 148:sc= 0.068 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0726 X(o=-0.073,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.307 15.392 24.811 1.00 0.00 N ATOM 2 CA ALA A 1 12.002 14.760 23.511 1.00 0.00 C ATOM 3 C ALA A 1 13.285 14.292 22.828 1.00 0.00 C ATOM 4 O ALA A 1 14.362 14.805 23.120 1.00 0.00 O ATOM 5 CB ALA A 1 11.227 15.721 22.598 1.00 0.00 C ATOM 0 H1 ALA A 1 11.612 16.141 25.005 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.263 14.676 25.564 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.261 15.805 24.781 1.00 0.00 H new ATOM 0 HA ALA A 1 11.372 13.891 23.699 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.016 15.230 21.648 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.289 16.002 23.078 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.825 16.615 22.419 1.00 0.00 H new ATOM 13 N PHE A 2 13.194 13.326 21.917 1.00 0.00 N ATOM 14 CA PHE A 2 14.326 12.768 21.169 1.00 0.00 C ATOM 15 C PHE A 2 14.887 13.731 20.103 1.00 0.00 C ATOM 16 O PHE A 2 14.191 14.635 19.628 1.00 0.00 O ATOM 17 CB PHE A 2 13.883 11.432 20.549 1.00 0.00 C ATOM 18 CG PHE A 2 13.360 10.367 21.513 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.771 10.314 22.863 1.00 0.00 C ATOM 20 CD2 PHE A 2 12.442 9.408 21.043 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.238 9.349 23.734 1.00 0.00 C ATOM 22 CE2 PHE A 2 11.925 8.427 21.911 1.00 0.00 C ATOM 23 CZ PHE A 2 12.310 8.406 23.261 1.00 0.00 C ATOM 0 H PHE A 2 12.304 12.894 21.669 1.00 0.00 H new ATOM 0 HA PHE A 2 15.151 12.607 21.862 1.00 0.00 H new ATOM 0 HB2 PHE A 2 13.104 11.639 19.816 1.00 0.00 H new ATOM 0 HB3 PHE A 2 14.729 11.012 20.005 1.00 0.00 H new ATOM 0 HD1 PHE A 2 14.501 11.021 23.229 1.00 0.00 H new ATOM 0 HD2 PHE A 2 12.132 9.425 20.009 1.00 0.00 H new ATOM 0 HE1 PHE A 2 13.542 9.332 24.770 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.231 7.689 21.537 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.895 7.669 23.932 1.00 0.00 H new ATOM 33 N CYS A 3 16.154 13.528 19.734 1.00 0.00 N ATOM 34 CA CYS A 3 16.960 14.375 18.845 1.00 0.00 C ATOM 35 C CYS A 3 16.409 14.494 17.407 1.00 0.00 C ATOM 36 O CYS A 3 15.551 13.709 16.998 1.00 0.00 O ATOM 37 CB CYS A 3 18.382 13.782 18.827 1.00 0.00 C ATOM 38 SG CYS A 3 19.704 14.925 18.347 1.00 0.00 S ATOM 0 H CYS A 3 16.678 12.719 20.067 1.00 0.00 H new ATOM 0 HA CYS A 3 16.940 15.393 19.233 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.606 13.393 19.820 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.394 12.934 18.142 1.00 0.00 H new ATOM 43 N ASN A 4 16.922 15.452 16.630 1.00 0.00 N ATOM 44 CA ASN A 4 16.719 15.571 15.188 1.00 0.00 C ATOM 45 C ASN A 4 18.049 15.889 14.493 1.00 0.00 C ATOM 46 O ASN A 4 18.965 16.426 15.113 1.00 0.00 O ATOM 47 CB ASN A 4 15.670 16.654 14.893 1.00 0.00 C ATOM 48 CG ASN A 4 14.268 16.147 15.128 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.626 16.464 16.119 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.775 15.357 14.207 1.00 0.00 N ATOM 0 H ASN A 4 17.513 16.194 17.005 1.00 0.00 H new ATOM 0 HA ASN A 4 16.350 14.623 14.798 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.855 17.522 15.526 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.769 16.986 13.859 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.829 14.987 14.305 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.337 15.111 13.392 1.00 0.00 H new ATOM 57 N LEU A 5 18.117 15.643 13.185 1.00 0.00 N ATOM 58 CA LEU A 5 19.263 15.997 12.346 1.00 0.00 C ATOM 59 C LEU A 5 18.773 16.724 11.093 1.00 0.00 C ATOM 60 O LEU A 5 18.927 17.939 11.009 1.00 0.00 O ATOM 61 CB LEU A 5 20.130 14.750 12.071 1.00 0.00 C ATOM 62 CG LEU A 5 21.478 15.069 11.397 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.467 15.673 12.396 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.092 13.792 10.825 1.00 0.00 C ATOM 0 H LEU A 5 17.365 15.185 12.670 1.00 0.00 H new ATOM 0 HA LEU A 5 19.922 16.696 12.862 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.318 14.234 13.013 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.571 14.062 11.437 1.00 0.00 H new ATOM 0 HG LEU A 5 21.286 15.789 10.601 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.409 15.887 11.891 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.055 16.596 12.803 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.643 14.966 13.207 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.045 14.027 10.350 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.255 13.075 11.629 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.415 13.362 10.087 1.00 0.00 H new ATOM 76 N ARG A 6 18.064 16.032 10.192 1.00 0.00 N ATOM 77 CA ARG A 6 17.499 16.632 8.969 1.00 0.00 C ATOM 78 C ARG A 6 16.546 17.793 9.251 1.00 0.00 C ATOM 79 O ARG A 6 16.684 18.828 8.602 1.00 0.00 O ATOM 80 CB ARG A 6 16.829 15.555 8.097 1.00 0.00 C ATOM 81 CG ARG A 6 17.776 14.893 7.084 1.00 0.00 C ATOM 82 CD ARG A 6 19.037 14.223 7.655 1.00 0.00 C ATOM 83 NE ARG A 6 20.204 15.134 7.664 1.00 0.00 N ATOM 84 CZ ARG A 6 21.431 14.841 7.274 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.821 13.652 6.930 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.343 15.757 7.222 1.00 0.00 N ATOM 0 H ARG A 6 17.863 15.037 10.288 1.00 0.00 H new ATOM 0 HA ARG A 6 18.335 17.061 8.416 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.412 14.785 8.746 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.995 16.005 7.559 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.212 14.142 6.531 1.00 0.00 H new ATOM 0 HG3 ARG A 6 18.089 15.650 6.365 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.836 13.883 8.671 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.274 13.338 7.064 1.00 0.00 H new ATOM 0 HE ARG A 6 20.044 16.082 8.005 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.163 12.873 6.951 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.786 13.496 6.638 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.117 16.717 7.484 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.288 15.520 6.919 1.00 0.00 H new ATOM 100 N ARG A 7 15.649 17.669 10.242 1.00 0.00 N ATOM 101 CA ARG A 7 14.794 18.782 10.717 1.00 0.00 C ATOM 102 C ARG A 7 15.588 19.840 11.479 1.00 0.00 C ATOM 103 O ARG A 7 15.366 21.031 11.272 1.00 0.00 O ATOM 104 CB ARG A 7 13.659 18.250 11.609 1.00 0.00 C ATOM 105 CG ARG A 7 12.451 17.750 10.803 1.00 0.00 C ATOM 106 CD ARG A 7 11.420 17.071 11.717 1.00 0.00 C ATOM 107 NE ARG A 7 10.906 17.982 12.758 1.00 0.00 N ATOM 108 CZ ARG A 7 10.359 17.633 13.909 1.00 0.00 C ATOM 109 NH1 ARG A 7 10.172 16.402 14.289 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.976 18.529 14.761 1.00 0.00 N ATOM 0 H ARG A 7 15.492 16.794 10.741 1.00 0.00 H new ATOM 0 HA ARG A 7 14.373 19.255 9.829 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.040 17.436 12.226 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.336 19.040 12.287 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.985 18.587 10.283 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.785 17.047 10.040 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.588 16.706 11.114 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.875 16.202 12.191 1.00 0.00 H new ATOM 0 HE ARG A 7 10.981 18.982 12.570 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.455 15.632 13.682 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.743 16.207 15.193 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.095 19.519 14.548 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.555 18.245 15.646 1.00 0.00 H new ATOM 124 N CYS A 8 16.537 19.418 12.321 1.00 0.00 N ATOM 125 CA CYS A 8 17.361 20.353 13.093 1.00 0.00 C ATOM 126 C CYS A 8 18.119 21.323 12.159 1.00 0.00 C ATOM 127 O CYS A 8 18.086 22.534 12.361 1.00 0.00 O ATOM 128 CB CYS A 8 18.317 19.584 14.023 1.00 0.00 C ATOM 129 SG CYS A 8 19.299 20.680 15.082 1.00 0.00 S ATOM 0 H CYS A 8 16.753 18.435 12.485 1.00 0.00 H new ATOM 0 HA CYS A 8 16.707 20.959 13.720 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.739 18.904 14.649 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.988 18.971 13.421 1.00 0.00 H new ATOM 134 N GLU A 9 18.708 20.811 11.075 1.00 0.00 N ATOM 135 CA GLU A 9 19.414 21.594 10.050 1.00 0.00 C ATOM 136 C GLU A 9 18.556 22.680 9.377 1.00 0.00 C ATOM 137 O GLU A 9 19.095 23.737 9.045 1.00 0.00 O ATOM 138 CB GLU A 9 19.937 20.642 8.965 1.00 0.00 C ATOM 139 CG GLU A 9 21.131 19.798 9.431 1.00 0.00 C ATOM 140 CD GLU A 9 21.426 18.627 8.484 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.620 18.310 8.291 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.498 17.991 7.927 1.00 0.00 O1- ATOM 0 H GLU A 9 18.708 19.810 10.878 1.00 0.00 H new ATOM 0 HA GLU A 9 20.221 22.112 10.568 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.131 19.979 8.652 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.229 21.223 8.090 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.014 20.433 9.505 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.931 19.412 10.430 1.00 0.00 H new ATOM 149 N LEU A 10 17.247 22.457 9.192 1.00 0.00 N ATOM 150 CA LEU A 10 16.323 23.447 8.613 1.00 0.00 C ATOM 151 C LEU A 10 16.066 24.610 9.581 1.00 0.00 C ATOM 152 O LEU A 10 16.172 25.775 9.188 1.00 0.00 O ATOM 153 CB LEU A 10 14.992 22.776 8.217 1.00 0.00 C ATOM 154 CG LEU A 10 15.101 21.664 7.160 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.727 21.036 6.930 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.621 22.188 5.820 1.00 0.00 C ATOM 0 H LEU A 10 16.795 21.578 9.442 1.00 0.00 H new ATOM 0 HA LEU A 10 16.793 23.855 7.718 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.535 22.358 9.114 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.315 23.544 7.843 1.00 0.00 H new ATOM 0 HG LEU A 10 15.809 20.928 7.541 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.808 20.249 6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.360 20.611 7.864 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.032 21.799 6.581 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.681 21.366 5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.942 22.951 5.439 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.612 22.621 5.958 1.00 0.00 H new ATOM 168 N SER A 11 15.817 24.302 10.858 1.00 0.00 N ATOM 169 CA SER A 11 15.724 25.317 11.920 1.00 0.00 C ATOM 170 C SER A 11 17.049 26.076 12.096 1.00 0.00 C ATOM 171 O SER A 11 17.047 27.295 12.278 1.00 0.00 O ATOM 172 CB SER A 11 15.302 24.662 13.239 1.00 0.00 C ATOM 173 OG SER A 11 13.916 24.352 13.227 1.00 0.00 O ATOM 0 H SER A 11 15.674 23.347 11.187 1.00 0.00 H new ATOM 0 HA SER A 11 14.967 26.043 11.624 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.881 23.753 13.401 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.522 25.332 14.070 1.00 0.00 H new ATOM 0 HG SER A 11 13.667 23.933 14.077 1.00 0.00 H new ATOM 179 N CYS A 12 18.190 25.395 11.960 1.00 0.00 N ATOM 180 CA CYS A 12 19.511 26.024 11.949 1.00 0.00 C ATOM 181 C CYS A 12 19.755 26.914 10.708 1.00 0.00 C ATOM 182 O CYS A 12 20.417 27.951 10.818 1.00 0.00 O ATOM 183 CB CYS A 12 20.579 24.928 12.069 1.00 0.00 C ATOM 184 SG CYS A 12 20.586 23.960 13.606 1.00 0.00 S ATOM 0 H CYS A 12 18.222 24.381 11.853 1.00 0.00 H new ATOM 0 HA CYS A 12 19.570 26.700 12.802 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.455 24.239 11.234 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.558 25.393 11.955 1.00 0.00 H new ATOM 189 N ARG A 13 19.186 26.581 9.536 1.00 0.00 N ATOM 190 CA ARG A 13 19.315 27.369 8.296 1.00 0.00 C ATOM 191 C ARG A 13 18.733 28.781 8.437 1.00 0.00 C ATOM 192 O ARG A 13 19.232 29.702 7.796 1.00 0.00 O ATOM 193 CB ARG A 13 18.654 26.607 7.131 1.00 0.00 C ATOM 194 CG ARG A 13 19.163 27.060 5.751 1.00 0.00 C ATOM 195 CD ARG A 13 18.471 26.284 4.620 1.00 0.00 C ATOM 196 NE ARG A 13 17.046 26.645 4.511 1.00 0.00 N ATOM 197 CZ ARG A 13 16.070 25.906 4.020 1.00 0.00 C ATOM 198 NH1 ARG A 13 16.243 24.736 3.488 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.854 26.349 4.055 1.00 0.00 N ATOM 0 H ARG A 13 18.615 25.744 9.421 1.00 0.00 H new ATOM 0 HA ARG A 13 20.377 27.497 8.087 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.842 25.540 7.249 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.574 26.748 7.178 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.982 28.128 5.626 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.241 26.910 5.691 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.973 26.491 3.675 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.563 25.213 4.802 1.00 0.00 H new ATOM 0 HE ARG A 13 16.786 27.570 4.854 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.179 24.335 3.431 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.443 24.217 3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.656 27.264 4.460 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.094 25.783 3.677 1.00 0.00 H new ATOM 213 N SER A 14 17.769 28.993 9.338 1.00 0.00 N ATOM 214 CA SER A 14 17.223 30.325 9.652 1.00 0.00 C ATOM 215 C SER A 14 18.258 31.314 10.228 1.00 0.00 C ATOM 216 O SER A 14 18.006 32.519 10.218 1.00 0.00 O ATOM 217 CB SER A 14 16.039 30.205 10.620 1.00 0.00 C ATOM 218 OG SER A 14 15.057 29.308 10.134 1.00 0.00 O ATOM 0 H SER A 14 17.339 28.241 9.877 1.00 0.00 H new ATOM 0 HA SER A 14 16.898 30.737 8.697 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.396 29.863 11.592 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.592 31.187 10.772 1.00 0.00 H new ATOM 0 HG SER A 14 14.318 29.253 10.775 1.00 0.00 H new ATOM 224 N LEU A 15 19.428 30.846 10.691 1.00 0.00 N ATOM 225 CA LEU A 15 20.566 31.667 11.136 1.00 0.00 C ATOM 226 C LEU A 15 21.845 31.387 10.306 1.00 0.00 C ATOM 227 O LEU A 15 22.937 31.857 10.642 1.00 0.00 O ATOM 228 CB LEU A 15 20.771 31.423 12.645 1.00 0.00 C ATOM 229 CG LEU A 15 19.572 31.777 13.548 1.00 0.00 C ATOM 230 CD1 LEU A 15 19.833 31.286 14.972 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.314 33.282 13.609 1.00 0.00 C ATOM 0 H LEU A 15 19.615 29.846 10.769 1.00 0.00 H new ATOM 0 HA LEU A 15 20.348 32.722 10.970 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.017 30.372 12.794 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.634 32.002 12.974 1.00 0.00 H new ATOM 0 HG LEU A 15 18.698 31.290 13.115 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.983 31.539 15.606 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.971 30.205 14.964 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.731 31.764 15.363 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.460 33.479 14.257 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.195 33.786 14.006 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.103 33.656 12.607 1.00 0.00 H new ATOM 243 N GLY A 16 21.724 30.604 9.227 1.00 0.00 N ATOM 244 CA GLY A 16 22.841 30.122 8.408 1.00 0.00 C ATOM 245 C GLY A 16 23.759 29.134 9.136 1.00 0.00 C ATOM 246 O GLY A 16 24.976 29.199 8.977 1.00 0.00 O ATOM 0 H GLY A 16 20.818 30.279 8.890 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.443 29.643 7.513 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.432 30.976 8.076 1.00 0.00 H new ATOM 250 N LEU A 17 23.201 28.262 9.981 1.00 0.00 N ATOM 251 CA LEU A 17 23.947 27.293 10.795 1.00 0.00 C ATOM 252 C LEU A 17 23.749 25.849 10.307 1.00 0.00 C ATOM 253 O LEU A 17 22.758 25.500 9.661 1.00 0.00 O ATOM 254 CB LEU A 17 23.538 27.399 12.282 1.00 0.00 C ATOM 255 CG LEU A 17 23.481 28.799 12.890 1.00 0.00 C ATOM 256 CD1 LEU A 17 22.805 28.826 14.260 1.00 0.00 C ATOM 257 CD2 LEU A 17 24.871 29.374 13.066 1.00 0.00 C ATOM 0 H LEU A 17 22.192 28.208 10.123 1.00 0.00 H new ATOM 0 HA LEU A 17 25.003 27.541 10.689 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.556 26.940 12.396 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.238 26.804 12.869 1.00 0.00 H new ATOM 0 HG LEU A 17 22.895 29.392 12.188 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.795 29.847 14.641 1.00 0.00 H new ATOM 0 HD12 LEU A 17 21.781 28.463 14.168 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.356 28.187 14.950 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.800 30.371 13.501 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.450 28.730 13.728 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.365 29.435 12.096 1.00 0.00 H new ATOM 269 N LEU A 18 24.687 25.000 10.707 1.00 0.00 N ATOM 270 CA LEU A 18 24.645 23.543 10.619 1.00 0.00 C ATOM 271 C LEU A 18 24.005 22.998 11.911 1.00 0.00 C ATOM 272 O LEU A 18 24.155 23.621 12.957 1.00 0.00 O ATOM 273 CB LEU A 18 26.098 23.067 10.426 1.00 0.00 C ATOM 274 CG LEU A 18 26.326 21.549 10.460 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.613 20.852 9.303 1.00 0.00 C ATOM 276 CD2 LEU A 18 27.822 21.249 10.357 1.00 0.00 C ATOM 0 H LEU A 18 25.555 25.331 11.129 1.00 0.00 H new ATOM 0 HA LEU A 18 24.044 23.181 9.784 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.458 23.446 9.469 1.00 0.00 H new ATOM 0 HB3 LEU A 18 26.713 23.523 11.202 1.00 0.00 H new ATOM 0 HG LEU A 18 25.923 21.175 11.401 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.795 19.779 9.357 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.542 21.042 9.368 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.993 21.237 8.357 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.979 20.171 10.382 1.00 0.00 H new ATOM 0 HD22 LEU A 18 28.210 21.651 9.421 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.344 21.711 11.195 1.00 0.00 H new ATOM 288 N GLY A 19 23.317 21.852 11.866 1.00 0.00 N ATOM 289 CA GLY A 19 22.763 21.179 13.052 1.00 0.00 C ATOM 290 C GLY A 19 23.334 19.769 13.223 1.00 0.00 C ATOM 291 O GLY A 19 23.336 19.002 12.260 1.00 0.00 O ATOM 0 H GLY A 19 23.125 21.357 10.995 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.982 21.770 13.941 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.678 21.124 12.965 1.00 0.00 H new ATOM 295 N LYS A 20 23.814 19.432 14.430 1.00 0.00 N ATOM 296 CA LYS A 20 24.400 18.124 14.793 1.00 0.00 C ATOM 297 C LYS A 20 23.867 17.612 16.134 1.00 0.00 C ATOM 298 O LYS A 20 23.590 18.412 17.030 1.00 0.00 O ATOM 299 CB LYS A 20 25.926 18.223 14.819 1.00 0.00 C ATOM 300 CG LYS A 20 26.460 18.320 13.384 1.00 0.00 C ATOM 301 CD LYS A 20 27.969 18.509 13.357 1.00 0.00 C ATOM 302 CE LYS A 20 28.752 17.318 13.925 1.00 0.00 C ATOM 303 NZ LYS A 20 30.213 17.552 13.856 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.806 20.086 15.213 1.00 0.00 H new ATOM 0 HA LYS A 20 24.102 17.402 14.033 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.234 19.097 15.392 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.349 17.350 15.317 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.197 17.415 12.836 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.980 19.154 12.872 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.286 18.683 12.329 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.224 19.404 13.925 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.457 17.147 14.960 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.499 16.415 13.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.715 16.730 14.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.496 17.691 12.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.455 18.400 14.407 1.00 0.00 H new ATOM 317 N CYS A 21 23.738 16.290 16.282 1.00 0.00 N ATOM 318 CA CYS A 21 23.277 15.665 17.532 1.00 0.00 C ATOM 319 C CYS A 21 24.451 15.440 18.510 1.00 0.00 C ATOM 320 O CYS A 21 25.507 14.930 18.112 1.00 0.00 O ATOM 321 CB CYS A 21 22.487 14.379 17.240 1.00 0.00 C ATOM 322 SG CYS A 21 21.432 13.874 18.627 1.00 0.00 S ATOM 0 H CYS A 21 23.949 15.621 15.541 1.00 0.00 H new ATOM 0 HA CYS A 21 22.590 16.349 18.030 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.869 14.530 16.355 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.184 13.574 17.008 1.00 0.00 H new ATOM 327 N ILE A 22 24.277 15.818 19.783 1.00 0.00 N ATOM 328 CA ILE A 22 25.366 15.905 20.785 1.00 0.00 C ATOM 329 C ILE A 22 25.056 15.288 22.165 1.00 0.00 C ATOM 330 O ILE A 22 25.883 15.392 23.071 1.00 0.00 O ATOM 331 CB ILE A 22 25.808 17.383 20.951 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.649 18.276 21.449 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.429 17.944 19.660 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.133 19.581 22.085 1.00 0.00 C ATOM 0 H ILE A 22 23.365 16.077 20.159 1.00 0.00 H new ATOM 0 HA ILE A 22 26.172 15.293 20.382 1.00 0.00 H new ATOM 0 HB ILE A 22 26.583 17.395 21.717 1.00 0.00 H new ATOM 0 HG12 ILE A 22 23.991 18.508 20.612 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.056 17.721 22.176 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.725 18.981 19.819 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.305 17.354 19.391 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.698 17.895 18.853 1.00 0.00 H new ATOM 0 HD11 ILE A 22 24.274 20.165 22.415 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.769 19.355 22.941 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.702 20.154 21.352 1.00 0.00 H new ATOM 346 N GLY A 23 23.878 14.696 22.370 1.00 0.00 N ATOM 347 CA GLY A 23 23.445 14.203 23.689 1.00 0.00 C ATOM 348 C GLY A 23 21.956 13.866 23.780 1.00 0.00 C ATOM 349 O GLY A 23 21.291 14.277 24.734 1.00 0.00 O ATOM 0 H GLY A 23 23.194 14.542 21.629 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.022 13.313 23.938 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.681 14.957 24.440 1.00 0.00 H new ATOM 353 N GLU A 24 21.407 13.168 22.781 1.00 0.00 N ATOM 354 CA GLU A 24 19.955 12.955 22.592 1.00 0.00 C ATOM 355 C GLU A 24 19.191 14.282 22.370 1.00 0.00 C ATOM 356 O GLU A 24 17.996 14.419 22.648 1.00 0.00 O ATOM 357 CB GLU A 24 19.354 12.073 23.705 1.00 0.00 C ATOM 358 CG GLU A 24 20.122 10.770 23.969 1.00 0.00 C ATOM 359 CD GLU A 24 20.197 9.862 22.739 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.171 9.681 22.042 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.284 9.309 22.442 1.00 0.00 O1- ATOM 0 H GLU A 24 21.970 12.720 22.058 1.00 0.00 H new ATOM 0 HA GLU A 24 19.827 12.392 21.667 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.316 12.651 24.628 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.326 11.827 23.440 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.133 11.011 24.299 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.641 10.230 24.784 1.00 0.00 H new ATOM 368 N GLU A 25 19.918 15.282 21.870 1.00 0.00 N ATOM 369 CA GLU A 25 19.482 16.634 21.531 1.00 0.00 C ATOM 370 C GLU A 25 20.460 17.249 20.521 1.00 0.00 C ATOM 371 O GLU A 25 21.655 16.936 20.519 1.00 0.00 O ATOM 372 CB GLU A 25 19.372 17.494 22.797 1.00 0.00 C ATOM 373 CG GLU A 25 20.692 17.764 23.538 1.00 0.00 C ATOM 374 CD GLU A 25 20.456 18.244 24.980 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.403 17.919 25.591 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.332 18.952 25.534 1.00 0.00 O1- ATOM 0 H GLU A 25 20.911 15.154 21.676 1.00 0.00 H new ATOM 0 HA GLU A 25 18.493 16.593 21.074 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.927 18.451 22.526 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.683 17.006 23.487 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.292 16.854 23.552 1.00 0.00 H new ATOM 0 HG3 GLU A 25 21.265 18.515 22.995 1.00 0.00 H new ATOM 383 N CYS A 26 19.936 18.098 19.638 1.00 0.00 N ATOM 384 CA CYS A 26 20.699 18.794 18.605 1.00 0.00 C ATOM 385 C CYS A 26 20.986 20.249 18.992 1.00 0.00 C ATOM 386 O CYS A 26 20.117 20.920 19.563 1.00 0.00 O ATOM 387 CB CYS A 26 19.934 18.683 17.282 1.00 0.00 C ATOM 388 SG CYS A 26 20.727 19.458 15.849 1.00 0.00 S ATOM 0 H CYS A 26 18.942 18.326 19.622 1.00 0.00 H new ATOM 0 HA CYS A 26 21.676 18.325 18.492 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.778 17.627 17.061 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.949 19.130 17.415 1.00 0.00 H new ATOM 393 N LYS A 27 22.183 20.742 18.645 1.00 0.00 N ATOM 394 CA LYS A 27 22.586 22.155 18.787 1.00 0.00 C ATOM 395 C LYS A 27 23.131 22.687 17.459 1.00 0.00 C ATOM 396 O LYS A 27 23.946 22.012 16.822 1.00 0.00 O ATOM 397 CB LYS A 27 23.599 22.325 19.936 1.00 0.00 C ATOM 398 CG LYS A 27 23.719 23.792 20.406 1.00 0.00 C ATOM 399 CD LYS A 27 24.903 24.056 21.357 1.00 0.00 C ATOM 400 CE LYS A 27 24.886 23.125 22.572 1.00 0.00 C ATOM 401 NZ LYS A 27 26.085 23.263 23.433 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.919 20.158 18.248 1.00 0.00 H new ATOM 0 HA LYS A 27 21.708 22.747 19.046 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.298 21.701 20.777 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.577 21.970 19.610 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.820 24.435 19.532 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.794 24.078 20.907 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.839 23.925 20.814 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.872 25.092 21.694 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.995 23.330 23.166 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.810 22.093 22.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 26.013 22.607 24.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.937 23.040 22.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.148 24.239 23.787 1.00 0.00 H new ATOM 415 N CYS A 28 22.695 23.881 17.060 1.00 0.00 N ATOM 416 CA CYS A 28 23.219 24.550 15.870 1.00 0.00 C ATOM 417 C CYS A 28 24.666 25.047 16.055 1.00 0.00 C ATOM 418 O CYS A 28 25.076 25.318 17.185 1.00 0.00 O ATOM 419 CB CYS A 28 22.317 25.716 15.459 1.00 0.00 C ATOM 420 SG CYS A 28 20.575 25.308 15.139 1.00 0.00 S ATOM 0 H CYS A 28 21.973 24.409 17.549 1.00 0.00 H new ATOM 0 HA CYS A 28 23.230 23.803 15.077 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.353 26.471 16.244 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.733 26.171 14.560 1.00 0.00 H new ATOM 425 N VAL A 29 25.412 25.230 14.954 1.00 0.00 N ATOM 426 CA VAL A 29 26.807 25.719 14.944 1.00 0.00 C ATOM 427 C VAL A 29 27.136 26.461 13.646 1.00 0.00 C ATOM 428 O VAL A 29 26.625 26.102 12.582 1.00 0.00 O ATOM 429 CB VAL A 29 27.855 24.601 15.147 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.765 23.953 16.530 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.806 23.494 14.085 1.00 0.00 C ATOM 0 H VAL A 29 25.055 25.038 14.018 1.00 0.00 H new ATOM 0 HA VAL A 29 26.868 26.400 15.793 1.00 0.00 H new ATOM 0 HB VAL A 29 28.807 25.123 15.047 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.524 23.175 16.617 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.930 24.709 17.298 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.777 23.512 16.662 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.573 22.749 14.300 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.825 23.019 14.099 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.986 23.926 13.101 1.00 0.00 H new ATOM 441 N PRO A 30 27.996 27.501 13.674 1.00 0.00 N ATOM 442 CA PRO A 30 28.455 28.215 12.477 1.00 0.00 C ATOM 443 C PRO A 30 29.592 27.460 11.776 1.00 0.00 C ATOM 444 O PRO A 30 30.725 27.942 11.705 1.00 0.00 O ATOM 445 CB PRO A 30 28.837 29.599 12.994 1.00 0.00 C ATOM 446 CG PRO A 30 29.393 29.318 14.393 1.00 0.00 C ATOM 447 CD PRO A 30 28.573 28.114 14.868 1.00 0.00 C ATOM 0 HA PRO A 30 27.697 28.295 11.698 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.581 30.075 12.355 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.975 30.265 13.031 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.459 29.091 14.363 1.00 0.00 H new ATOM 0 HG3 PRO A 30 29.268 30.175 15.054 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.203 27.403 15.402 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.790 28.427 15.559 1.00 0.00 H new ATOM 455 N HIS A 31 29.266 26.250 11.310 1.00 0.00 N ATOM 456 CA HIS A 31 30.130 25.290 10.589 1.00 0.00 C ATOM 457 C HIS A 31 31.494 25.039 11.261 1.00 0.00 C ATOM 458 O HIS A 31 31.499 24.693 12.467 1.00 0.00 O ATOM 459 CB HIS A 31 30.208 25.704 9.112 1.00 0.00 C ATOM 460 CG HIS A 31 28.859 25.833 8.444 1.00 0.00 C ATOM 461 ND1 HIS A 31 28.041 26.968 8.505 1.00 0.00 N ATOM 462 CD2 HIS A 31 28.200 24.831 7.795 1.00 0.00 C ATOM 463 CE1 HIS A 31 26.915 26.612 7.859 1.00 0.00 C ATOM 464 NE2 HIS A 31 26.984 25.348 7.410 1.00 0.00 N ATOM 465 OXT HIS A 31 32.553 25.208 10.604 1.00 0.00 O1- ATOM 0 H HIS A 31 28.323 25.882 11.432 1.00 0.00 H new ATOM 0 HA HIS A 31 29.671 24.303 10.639 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.732 26.657 9.038 1.00 0.00 H new ATOM 0 HB3 HIS A 31 30.803 24.970 8.569 1.00 0.00 H new ATOM 0 HD2 HIS A 31 28.561 23.829 7.618 1.00 0.00 H new ATOM 0 HE1 HIS A 31 26.063 27.261 7.719 1.00 0.00 H new ATOM 0 HE2 HIS A 31 26.264 24.859 6.879 1.00 0.00 H new TER 473 HIS A 31