USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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+ 153:sc= 1.22 (180deg=0.868) 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 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.365 28.072 14.669 1.00 0.00 N ATOM 2 CA ALA A 1 12.606 28.220 16.118 1.00 0.00 C ATOM 3 C ALA A 1 14.102 28.315 16.392 1.00 0.00 C ATOM 4 O ALA A 1 14.870 27.496 15.896 1.00 0.00 O ATOM 5 CB ALA A 1 11.962 27.089 16.923 1.00 0.00 C ATOM 0 H1 ALA A 1 11.468 27.569 14.516 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.314 29.012 14.228 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.143 27.531 14.241 1.00 0.00 H new ATOM 0 HA ALA A 1 12.132 29.145 16.446 1.00 0.00 H new ATOM 0 HB1 ALA A 1 12.164 27.237 17.984 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.885 27.090 16.755 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.378 26.133 16.604 1.00 0.00 H new ATOM 13 N PHE A 2 14.543 29.307 17.163 1.00 0.00 N ATOM 14 CA PHE A 2 15.969 29.616 17.334 1.00 0.00 C ATOM 15 C PHE A 2 16.724 28.606 18.221 1.00 0.00 C ATOM 16 O PHE A 2 16.124 27.931 19.066 1.00 0.00 O ATOM 17 CB PHE A 2 16.121 31.055 17.853 1.00 0.00 C ATOM 18 CG PHE A 2 15.467 32.086 16.949 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.257 32.702 17.322 1.00 0.00 C ATOM 20 CD2 PHE A 2 16.050 32.401 15.708 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.632 33.617 16.456 1.00 0.00 C ATOM 22 CE2 PHE A 2 15.426 33.317 14.843 1.00 0.00 C ATOM 23 CZ PHE A 2 14.214 33.923 15.215 1.00 0.00 C ATOM 0 H PHE A 2 13.924 29.923 17.690 1.00 0.00 H new ATOM 0 HA PHE A 2 16.439 29.529 16.354 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.683 31.124 18.849 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.181 31.289 17.954 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.807 32.471 18.276 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.981 31.937 15.418 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.703 34.085 16.746 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.879 33.555 13.892 1.00 0.00 H new ATOM 0 HZ PHE A 2 13.731 34.622 14.548 1.00 0.00 H new ATOM 33 N CYS A 3 18.045 28.508 18.041 1.00 0.00 N ATOM 34 CA CYS A 3 18.954 27.776 18.934 1.00 0.00 C ATOM 35 C CYS A 3 19.310 28.619 20.180 1.00 0.00 C ATOM 36 O CYS A 3 19.659 29.796 20.074 1.00 0.00 O ATOM 37 CB CYS A 3 20.201 27.344 18.143 1.00 0.00 C ATOM 38 SG CYS A 3 21.204 28.689 17.451 1.00 0.00 S ATOM 0 H CYS A 3 18.524 28.944 17.253 1.00 0.00 H new ATOM 0 HA CYS A 3 18.458 26.879 19.305 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.834 26.745 18.798 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.883 26.696 17.326 1.00 0.00 H new ATOM 43 N ASN A 4 19.223 28.023 21.376 1.00 0.00 N ATOM 44 CA ASN A 4 19.410 28.685 22.675 1.00 0.00 C ATOM 45 C ASN A 4 20.877 28.618 23.143 1.00 0.00 C ATOM 46 O ASN A 4 21.252 27.786 23.973 1.00 0.00 O ATOM 47 CB ASN A 4 18.413 28.083 23.682 1.00 0.00 C ATOM 48 CG ASN A 4 17.030 28.661 23.470 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.772 29.814 23.789 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.103 27.936 22.911 1.00 0.00 N ATOM 0 H ASN A 4 19.013 27.029 21.470 1.00 0.00 H new ATOM 0 HA ASN A 4 19.197 29.750 22.586 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.382 26.999 23.568 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.747 28.287 24.699 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.177 28.331 22.745 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.303 26.973 22.640 1.00 0.00 H new ATOM 57 N LEU A 5 21.723 29.479 22.576 1.00 0.00 N ATOM 58 CA LEU A 5 23.179 29.400 22.743 1.00 0.00 C ATOM 59 C LEU A 5 23.654 29.705 24.174 1.00 0.00 C ATOM 60 O LEU A 5 24.515 28.989 24.681 1.00 0.00 O ATOM 61 CB LEU A 5 23.849 30.304 21.693 1.00 0.00 C ATOM 62 CG LEU A 5 25.387 30.202 21.653 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.882 28.793 21.323 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.914 31.149 20.576 1.00 0.00 C ATOM 0 H LEU A 5 21.419 30.254 21.986 1.00 0.00 H new ATOM 0 HA LEU A 5 23.484 28.367 22.578 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.455 30.051 20.709 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.571 31.339 21.892 1.00 0.00 H new ATOM 0 HG LEU A 5 25.752 30.463 22.646 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.972 28.784 21.309 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.523 28.095 22.079 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.504 28.494 20.345 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.002 31.087 20.537 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.500 30.866 19.608 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.617 32.171 20.813 1.00 0.00 H new ATOM 76 N ARG A 6 23.072 30.701 24.863 1.00 0.00 N ATOM 77 CA ARG A 6 23.476 31.054 26.240 1.00 0.00 C ATOM 78 C ARG A 6 23.195 29.923 27.236 1.00 0.00 C ATOM 79 O ARG A 6 24.071 29.603 28.042 1.00 0.00 O ATOM 80 CB ARG A 6 22.797 32.342 26.731 1.00 0.00 C ATOM 81 CG ARG A 6 23.152 33.606 25.936 1.00 0.00 C ATOM 82 CD ARG A 6 22.867 34.889 26.739 1.00 0.00 C ATOM 83 NE ARG A 6 21.490 34.942 27.261 1.00 0.00 N ATOM 84 CZ ARG A 6 20.875 35.988 27.784 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.461 37.134 27.989 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.625 35.889 28.129 1.00 0.00 N ATOM 0 H ARG A 6 22.318 31.279 24.490 1.00 0.00 H new ATOM 0 HA ARG A 6 24.552 31.220 26.195 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.717 32.201 26.697 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.065 32.501 27.776 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.206 33.577 25.660 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.580 33.624 25.008 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.569 34.955 27.571 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.043 35.757 26.103 1.00 0.00 H new ATOM 0 HE ARG A 6 20.953 34.076 27.213 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.443 37.256 27.742 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.937 37.909 28.396 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.127 35.009 27.995 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.142 36.691 28.533 1.00 0.00 H new ATOM 100 N ARG A 7 22.008 29.304 27.156 1.00 0.00 N ATOM 101 CA ARG A 7 21.618 28.134 27.974 1.00 0.00 C ATOM 102 C ARG A 7 22.387 26.869 27.587 1.00 0.00 C ATOM 103 O ARG A 7 22.701 26.060 28.459 1.00 0.00 O ATOM 104 CB ARG A 7 20.102 27.889 27.869 1.00 0.00 C ATOM 105 CG ARG A 7 19.294 28.945 28.641 1.00 0.00 C ATOM 106 CD ARG A 7 17.778 28.759 28.471 1.00 0.00 C ATOM 107 NE ARG A 7 17.279 27.512 29.082 1.00 0.00 N ATOM 108 CZ ARG A 7 16.869 27.344 30.327 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.950 28.295 31.216 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.354 26.212 30.713 1.00 0.00 N ATOM 0 H ARG A 7 21.276 29.603 26.512 1.00 0.00 H new ATOM 0 HA ARG A 7 21.877 28.365 29.007 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.805 27.900 26.820 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.867 26.898 28.257 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.548 28.891 29.700 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.577 29.939 28.296 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.261 29.608 28.917 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.534 28.760 27.409 1.00 0.00 H new ATOM 0 HE ARG A 7 17.247 26.691 28.478 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.339 29.202 30.959 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.624 28.132 32.169 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.263 25.441 30.051 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.042 26.096 31.677 1.00 0.00 H new ATOM 124 N CYS A 8 22.731 26.711 26.308 1.00 0.00 N ATOM 125 CA CYS A 8 23.576 25.624 25.823 1.00 0.00 C ATOM 126 C CYS A 8 25.003 25.719 26.383 1.00 0.00 C ATOM 127 O CYS A 8 25.469 24.767 26.998 1.00 0.00 O ATOM 128 CB CYS A 8 23.570 25.652 24.298 1.00 0.00 C ATOM 129 SG CYS A 8 24.664 24.467 23.481 1.00 0.00 S ATOM 0 H CYS A 8 22.425 27.345 25.570 1.00 0.00 H new ATOM 0 HA CYS A 8 23.176 24.672 26.173 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.551 25.473 23.955 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.844 26.655 23.971 1.00 0.00 H new ATOM 134 N GLU A 9 25.664 26.878 26.272 1.00 0.00 N ATOM 135 CA GLU A 9 26.998 27.126 26.844 1.00 0.00 C ATOM 136 C GLU A 9 27.053 26.800 28.345 1.00 0.00 C ATOM 137 O GLU A 9 27.945 26.077 28.795 1.00 0.00 O ATOM 138 CB GLU A 9 27.381 28.605 26.626 1.00 0.00 C ATOM 139 CG GLU A 9 27.969 28.905 25.238 1.00 0.00 C ATOM 140 CD GLU A 9 29.481 28.647 25.198 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.924 27.593 25.710 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.239 29.514 24.697 1.00 0.00 O1- ATOM 0 H GLU A 9 25.283 27.683 25.775 1.00 0.00 H new ATOM 0 HA GLU A 9 27.705 26.470 26.336 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.496 29.224 26.775 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.106 28.897 27.386 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.474 28.285 24.491 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.769 29.944 24.974 1.00 0.00 H new ATOM 149 N LEU A 10 26.058 27.259 29.111 1.00 0.00 N ATOM 150 CA LEU A 10 25.909 27.061 30.537 1.00 0.00 C ATOM 151 C LEU A 10 25.639 25.583 30.908 1.00 0.00 C ATOM 152 O LEU A 10 26.020 25.137 31.991 1.00 0.00 O ATOM 153 CB LEU A 10 24.766 28.040 30.879 1.00 0.00 C ATOM 154 CG LEU A 10 24.136 27.851 32.247 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.122 28.145 33.372 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.922 28.760 32.415 1.00 0.00 C ATOM 0 H LEU A 10 25.295 27.810 28.718 1.00 0.00 H new ATOM 0 HA LEU A 10 26.809 27.265 31.117 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.150 29.058 30.812 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.988 27.942 30.122 1.00 0.00 H new ATOM 0 HG LEU A 10 23.831 26.806 32.308 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.631 27.998 34.334 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.975 27.471 33.293 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.466 29.176 33.294 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.487 28.607 33.403 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.229 29.801 32.311 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.181 28.522 31.652 1.00 0.00 H new ATOM 168 N SER A 11 25.026 24.815 30.001 1.00 0.00 N ATOM 169 CA SER A 11 24.819 23.366 30.114 1.00 0.00 C ATOM 170 C SER A 11 26.065 22.547 29.732 1.00 0.00 C ATOM 171 O SER A 11 26.379 21.555 30.393 1.00 0.00 O ATOM 172 CB SER A 11 23.610 22.992 29.248 1.00 0.00 C ATOM 173 OG SER A 11 23.368 21.600 29.252 1.00 0.00 O ATOM 0 H SER A 11 24.646 25.199 29.136 1.00 0.00 H new ATOM 0 HA SER A 11 24.629 23.118 31.158 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.726 23.515 29.614 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.779 23.328 28.225 1.00 0.00 H new ATOM 0 HG SER A 11 22.590 21.402 28.691 1.00 0.00 H new ATOM 179 N CYS A 12 26.835 22.978 28.724 1.00 0.00 N ATOM 180 CA CYS A 12 28.110 22.354 28.339 1.00 0.00 C ATOM 181 C CYS A 12 29.211 22.590 29.398 1.00 0.00 C ATOM 182 O CYS A 12 30.042 21.705 29.628 1.00 0.00 O ATOM 183 CB CYS A 12 28.545 22.867 26.955 1.00 0.00 C ATOM 184 SG CYS A 12 27.353 22.620 25.613 1.00 0.00 S ATOM 0 H CYS A 12 26.587 23.780 28.145 1.00 0.00 H new ATOM 0 HA CYS A 12 27.958 21.276 28.283 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.759 23.933 27.034 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.478 22.374 26.682 1.00 0.00 H new ATOM 189 N ARG A 13 29.169 23.718 30.130 1.00 0.00 N ATOM 190 CA ARG A 13 30.090 24.013 31.246 1.00 0.00 C ATOM 191 C ARG A 13 30.006 22.969 32.372 1.00 0.00 C ATOM 192 O ARG A 13 30.998 22.734 33.060 1.00 0.00 O ATOM 193 CB ARG A 13 29.805 25.439 31.749 1.00 0.00 C ATOM 194 CG ARG A 13 30.862 25.943 32.747 1.00 0.00 C ATOM 195 CD ARG A 13 30.589 27.374 33.222 1.00 0.00 C ATOM 196 NE ARG A 13 29.356 27.439 34.019 1.00 0.00 N ATOM 197 CZ ARG A 13 29.018 28.352 34.908 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.732 29.416 35.145 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.921 28.198 35.581 1.00 0.00 N ATOM 0 H ARG A 13 28.488 24.459 29.963 1.00 0.00 H new ATOM 0 HA ARG A 13 31.117 23.956 30.885 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.764 26.118 30.897 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.824 25.462 32.223 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.889 25.277 33.609 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.846 25.901 32.281 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.430 27.730 33.817 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.505 28.037 32.361 1.00 0.00 H new ATOM 0 HE ARG A 13 28.682 26.689 33.866 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.599 29.573 34.631 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.424 30.091 35.844 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.334 27.380 35.419 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.645 28.895 36.273 1.00 0.00 H new ATOM 213 N SER A 14 28.872 22.276 32.508 1.00 0.00 N ATOM 214 CA SER A 14 28.690 21.137 33.425 1.00 0.00 C ATOM 215 C SER A 14 29.539 19.913 33.052 1.00 0.00 C ATOM 216 O SER A 14 29.932 19.150 33.937 1.00 0.00 O ATOM 217 CB SER A 14 27.206 20.749 33.480 1.00 0.00 C ATOM 218 OG SER A 14 26.442 21.910 33.760 1.00 0.00 O ATOM 0 H SER A 14 28.032 22.493 31.972 1.00 0.00 H new ATOM 0 HA SER A 14 29.034 21.465 34.406 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.895 20.312 32.531 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.041 19.994 34.249 1.00 0.00 H new ATOM 0 HG SER A 14 25.491 21.675 33.796 1.00 0.00 H new ATOM 224 N LEU A 15 29.880 19.749 31.767 1.00 0.00 N ATOM 225 CA LEU A 15 30.862 18.766 31.284 1.00 0.00 C ATOM 226 C LEU A 15 32.302 19.304 31.346 1.00 0.00 C ATOM 227 O LEU A 15 33.256 18.524 31.294 1.00 0.00 O ATOM 228 CB LEU A 15 30.546 18.359 29.831 1.00 0.00 C ATOM 229 CG LEU A 15 29.082 18.081 29.468 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.995 17.530 28.046 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.430 17.071 30.417 1.00 0.00 C ATOM 0 H LEU A 15 29.473 20.308 31.017 1.00 0.00 H new ATOM 0 HA LEU A 15 30.789 17.901 31.943 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.909 19.150 29.175 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.124 17.464 29.601 1.00 0.00 H new ATOM 0 HG LEU A 15 28.549 19.028 29.552 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.953 17.335 27.795 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.406 18.259 27.348 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.564 16.603 27.980 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.394 16.908 30.119 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.974 16.127 30.373 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.457 17.459 31.435 1.00 0.00 H new ATOM 243 N GLY A 16 32.466 20.628 31.445 1.00 0.00 N ATOM 244 CA GLY A 16 33.745 21.333 31.359 1.00 0.00 C ATOM 245 C GLY A 16 34.169 21.684 29.926 1.00 0.00 C ATOM 246 O GLY A 16 35.368 21.671 29.641 1.00 0.00 O ATOM 0 H GLY A 16 31.679 21.260 31.593 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.682 22.251 31.944 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.519 20.717 31.815 1.00 0.00 H new ATOM 250 N LEU A 17 33.215 21.934 29.018 1.00 0.00 N ATOM 251 CA LEU A 17 33.489 22.331 27.625 1.00 0.00 C ATOM 252 C LEU A 17 32.488 23.355 27.052 1.00 0.00 C ATOM 253 O LEU A 17 31.440 23.623 27.636 1.00 0.00 O ATOM 254 CB LEU A 17 33.648 21.091 26.717 1.00 0.00 C ATOM 255 CG LEU A 17 32.638 19.946 26.930 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.055 19.446 25.616 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.318 18.742 27.583 1.00 0.00 C ATOM 0 H LEU A 17 32.220 21.866 29.230 1.00 0.00 H new ATOM 0 HA LEU A 17 34.441 22.862 27.643 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.579 21.417 25.679 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.652 20.691 26.859 1.00 0.00 H new ATOM 0 HG LEU A 17 31.850 20.356 27.562 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.349 18.640 25.815 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.540 20.264 25.112 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.858 19.076 24.979 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.588 17.945 27.725 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.124 18.387 26.941 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.727 19.035 28.550 1.00 0.00 H new ATOM 269 N LEU A 18 32.835 23.934 25.895 1.00 0.00 N ATOM 270 CA LEU A 18 32.037 24.926 25.164 1.00 0.00 C ATOM 271 C LEU A 18 30.804 24.324 24.481 1.00 0.00 C ATOM 272 O LEU A 18 30.758 23.130 24.183 1.00 0.00 O ATOM 273 CB LEU A 18 32.910 25.604 24.091 1.00 0.00 C ATOM 274 CG LEU A 18 33.953 26.566 24.675 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.061 26.814 23.651 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.346 27.910 25.072 1.00 0.00 C ATOM 0 H LEU A 18 33.713 23.715 25.425 1.00 0.00 H new ATOM 0 HA LEU A 18 31.686 25.647 25.903 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.420 24.836 23.509 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.267 26.151 23.402 1.00 0.00 H new ATOM 0 HG LEU A 18 34.353 26.094 25.572 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.799 27.498 24.071 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.543 25.869 23.401 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.632 27.252 22.750 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.125 28.555 25.480 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.905 28.383 24.195 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.574 27.752 25.825 1.00 0.00 H new ATOM 288 N GLY A 19 29.847 25.195 24.163 1.00 0.00 N ATOM 289 CA GLY A 19 28.667 24.913 23.332 1.00 0.00 C ATOM 290 C GLY A 19 28.548 25.820 22.097 1.00 0.00 C ATOM 291 O GLY A 19 28.870 27.008 22.165 1.00 0.00 O ATOM 0 H GLY A 19 29.870 26.161 24.490 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.704 23.874 23.006 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.770 25.024 23.941 1.00 0.00 H new ATOM 295 N LYS A 20 28.082 25.271 20.962 1.00 0.00 N ATOM 296 CA LYS A 20 27.912 25.978 19.676 1.00 0.00 C ATOM 297 C LYS A 20 26.628 25.588 18.925 1.00 0.00 C ATOM 298 O LYS A 20 26.225 24.424 18.921 1.00 0.00 O ATOM 299 CB LYS A 20 29.162 25.805 18.802 1.00 0.00 C ATOM 300 CG LYS A 20 29.315 24.390 18.217 1.00 0.00 C ATOM 301 CD LYS A 20 30.676 24.198 17.547 1.00 0.00 C ATOM 302 CE LYS A 20 30.924 25.225 16.441 1.00 0.00 C ATOM 303 NZ LYS A 20 32.146 24.921 15.669 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.804 24.291 20.910 1.00 0.00 H new ATOM 0 HA LYS A 20 27.794 27.036 19.910 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.126 26.525 17.984 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.045 26.041 19.395 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.193 23.653 19.011 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.523 24.209 17.490 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.463 24.277 18.297 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.735 23.194 17.128 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.066 25.248 15.769 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.011 26.218 16.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.278 25.641 14.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.968 24.924 16.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.053 23.984 15.227 1.00 0.00 H new ATOM 317 N CYS A 21 25.988 26.555 18.272 1.00 0.00 N ATOM 318 CA CYS A 21 24.750 26.362 17.509 1.00 0.00 C ATOM 319 C CYS A 21 24.983 25.624 16.175 1.00 0.00 C ATOM 320 O CYS A 21 25.956 25.889 15.460 1.00 0.00 O ATOM 321 CB CYS A 21 24.094 27.733 17.299 1.00 0.00 C ATOM 322 SG CYS A 21 22.589 27.745 16.293 1.00 0.00 S ATOM 0 H CYS A 21 26.321 27.519 18.256 1.00 0.00 H new ATOM 0 HA CYS A 21 24.080 25.717 18.078 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.858 28.154 18.276 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.824 28.396 16.834 1.00 0.00 H new ATOM 327 N ILE A 22 24.067 24.716 15.820 1.00 0.00 N ATOM 328 CA ILE A 22 24.086 23.867 14.616 1.00 0.00 C ATOM 329 C ILE A 22 22.890 24.087 13.659 1.00 0.00 C ATOM 330 O ILE A 22 22.704 23.326 12.704 1.00 0.00 O ATOM 331 CB ILE A 22 24.264 22.399 15.032 1.00 0.00 C ATOM 332 CG1 ILE A 22 23.033 21.814 15.754 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.540 22.183 15.870 1.00 0.00 C ATOM 334 CD1 ILE A 22 22.945 20.313 15.498 1.00 0.00 C ATOM 0 H ILE A 22 23.244 24.541 16.396 1.00 0.00 H new ATOM 0 HA ILE A 22 24.943 24.171 14.015 1.00 0.00 H new ATOM 0 HB ILE A 22 24.373 21.849 14.097 1.00 0.00 H new ATOM 0 HG12 ILE A 22 23.104 22.005 16.825 1.00 0.00 H new ATOM 0 HG13 ILE A 22 22.126 22.306 15.401 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.624 21.131 16.141 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.412 22.478 15.287 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.487 22.788 16.775 1.00 0.00 H new ATOM 0 HD11 ILE A 22 22.073 19.907 16.011 1.00 0.00 H new ATOM 0 HD12 ILE A 22 22.853 20.131 14.427 1.00 0.00 H new ATOM 0 HD13 ILE A 22 23.846 19.827 15.873 1.00 0.00 H new ATOM 346 N GLY A 23 22.072 25.107 13.935 1.00 0.00 N ATOM 347 CA GLY A 23 20.829 25.431 13.224 1.00 0.00 C ATOM 348 C GLY A 23 19.729 25.875 14.194 1.00 0.00 C ATOM 349 O GLY A 23 19.718 27.014 14.658 1.00 0.00 O ATOM 0 H GLY A 23 22.266 25.760 14.694 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.018 26.223 12.499 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.491 24.560 12.663 1.00 0.00 H new ATOM 353 N GLU A 24 18.821 24.959 14.529 1.00 0.00 N ATOM 354 CA GLU A 24 17.795 25.114 15.577 1.00 0.00 C ATOM 355 C GLU A 24 18.167 24.394 16.894 1.00 0.00 C ATOM 356 O GLU A 24 17.402 24.376 17.862 1.00 0.00 O ATOM 357 CB GLU A 24 16.428 24.656 15.040 1.00 0.00 C ATOM 358 CG GLU A 24 16.052 25.393 13.742 1.00 0.00 C ATOM 359 CD GLU A 24 14.539 25.471 13.520 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.821 24.467 13.772 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.056 26.542 13.070 1.00 0.00 O1- ATOM 0 H GLU A 24 18.772 24.052 14.065 1.00 0.00 H new ATOM 0 HA GLU A 24 17.737 26.173 15.831 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.450 23.582 14.856 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.662 24.834 15.795 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.463 26.402 13.771 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.513 24.885 12.895 1.00 0.00 H new ATOM 368 N GLU A 25 19.365 23.815 16.945 1.00 0.00 N ATOM 369 CA GLU A 25 19.941 23.093 18.082 1.00 0.00 C ATOM 370 C GLU A 25 21.354 23.585 18.411 1.00 0.00 C ATOM 371 O GLU A 25 21.948 24.371 17.669 1.00 0.00 O ATOM 372 CB GLU A 25 19.937 21.578 17.782 1.00 0.00 C ATOM 373 CG GLU A 25 18.814 20.850 18.523 1.00 0.00 C ATOM 374 CD GLU A 25 18.882 21.015 20.046 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.802 21.052 20.682 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.990 21.112 20.632 1.00 0.00 O1- ATOM 0 H GLU A 25 19.999 23.838 16.146 1.00 0.00 H new ATOM 0 HA GLU A 25 19.328 23.287 18.962 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.825 21.421 16.709 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.897 21.149 18.068 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.853 21.222 18.167 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.855 19.789 18.278 1.00 0.00 H new ATOM 383 N CYS A 26 21.910 23.103 19.524 1.00 0.00 N ATOM 384 CA CYS A 26 23.250 23.452 19.980 1.00 0.00 C ATOM 385 C CYS A 26 23.972 22.245 20.606 1.00 0.00 C ATOM 386 O CYS A 26 23.376 21.464 21.356 1.00 0.00 O ATOM 387 CB CYS A 26 23.135 24.666 20.907 1.00 0.00 C ATOM 388 SG CYS A 26 24.688 25.252 21.617 1.00 0.00 S ATOM 0 H CYS A 26 21.431 22.448 20.142 1.00 0.00 H new ATOM 0 HA CYS A 26 23.883 23.730 19.137 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.679 25.484 20.350 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.455 24.416 21.721 1.00 0.00 H new ATOM 393 N LYS A 27 25.247 22.068 20.249 1.00 0.00 N ATOM 394 CA LYS A 27 26.099 20.904 20.523 1.00 0.00 C ATOM 395 C LYS A 27 27.315 21.332 21.351 1.00 0.00 C ATOM 396 O LYS A 27 27.861 22.409 21.112 1.00 0.00 O ATOM 397 CB LYS A 27 26.491 20.342 19.144 1.00 0.00 C ATOM 398 CG LYS A 27 27.597 19.280 19.153 1.00 0.00 C ATOM 399 CD LYS A 27 28.009 18.945 17.715 1.00 0.00 C ATOM 400 CE LYS A 27 29.355 18.232 17.756 1.00 0.00 C ATOM 401 NZ LYS A 27 29.938 18.099 16.402 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.748 22.784 19.723 1.00 0.00 H new ATOM 0 HA LYS A 27 25.592 20.138 21.110 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.603 19.912 18.681 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.812 21.170 18.512 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.459 19.644 19.712 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.246 18.381 19.659 1.00 0.00 H new ATOM 0 HD2 LYS A 27 27.258 18.311 17.243 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.079 19.855 17.119 1.00 0.00 H new ATOM 0 HE2 LYS A 27 30.042 18.785 18.397 1.00 0.00 H new ATOM 0 HE3 LYS A 27 29.231 17.244 18.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 30.853 17.610 16.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 29.293 17.550 15.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 30.078 19.044 15.990 1.00 0.00 H new ATOM 415 N CYS A 28 27.764 20.496 22.286 1.00 0.00 N ATOM 416 CA CYS A 28 28.981 20.756 23.060 1.00 0.00 C ATOM 417 C CYS A 28 30.235 20.194 22.366 1.00 0.00 C ATOM 418 O CYS A 28 30.178 19.119 21.765 1.00 0.00 O ATOM 419 CB CYS A 28 28.845 20.235 24.495 1.00 0.00 C ATOM 420 SG CYS A 28 27.298 20.607 25.346 1.00 0.00 S ATOM 0 H CYS A 28 27.298 19.622 22.529 1.00 0.00 H new ATOM 0 HA CYS A 28 29.109 21.837 23.112 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.973 19.153 24.478 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.665 20.644 25.085 1.00 0.00 H new ATOM 425 N VAL A 29 31.377 20.883 22.478 1.00 0.00 N ATOM 426 CA VAL A 29 32.661 20.500 21.852 1.00 0.00 C ATOM 427 C VAL A 29 33.868 20.800 22.750 1.00 0.00 C ATOM 428 O VAL A 29 34.047 21.928 23.217 1.00 0.00 O ATOM 429 CB VAL A 29 32.852 21.160 20.469 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.984 20.496 19.393 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.556 22.665 20.454 1.00 0.00 C ATOM 0 H VAL A 29 31.442 21.745 23.019 1.00 0.00 H new ATOM 0 HA VAL A 29 32.609 19.420 21.714 1.00 0.00 H new ATOM 0 HB VAL A 29 33.910 21.015 20.248 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.149 20.991 18.436 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.252 19.443 19.308 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.933 20.582 19.669 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.712 23.057 19.449 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.522 22.835 20.753 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.223 23.174 21.150 1.00 0.00 H new ATOM 441 N TYR A 30 34.725 19.789 22.954 1.00 0.00 N ATOM 442 CA TYR A 30 35.946 19.835 23.783 1.00 0.00 C ATOM 443 C TYR A 30 36.892 20.969 23.370 1.00 0.00 C ATOM 444 O TYR A 30 37.231 21.083 22.169 1.00 0.00 O ATOM 445 CB TYR A 30 36.668 18.470 23.734 1.00 0.00 C ATOM 446 CG TYR A 30 36.121 17.379 24.648 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.801 16.909 24.510 1.00 0.00 C ATOM 448 CD2 TYR A 30 36.951 16.805 25.636 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.307 15.899 25.355 1.00 0.00 C ATOM 450 CE2 TYR A 30 36.468 15.781 26.476 1.00 0.00 C ATOM 451 CZ TYR A 30 35.136 15.335 26.347 1.00 0.00 C ATOM 452 OH TYR A 30 34.649 14.336 27.133 1.00 0.00 O ATOM 453 OXT TYR A 30 37.323 21.744 24.257 1.00 0.00 O1- ATOM 0 H TYR A 30 34.582 18.873 22.528 1.00 0.00 H new ATOM 0 HA TYR A 30 35.640 20.043 24.808 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.636 18.104 22.708 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.717 18.630 23.983 1.00 0.00 H new ATOM 0 HD1 TYR A 30 34.161 17.328 23.748 1.00 0.00 H new ATOM 0 HD2 TYR A 30 37.967 17.154 25.749 1.00 0.00 H new ATOM 0 HE1 TYR A 30 33.290 15.554 25.244 1.00 0.00 H new ATOM 0 HE2 TYR A 30 37.117 15.339 27.217 1.00 0.00 H new ATOM 0 HH TYR A 30 35.340 14.052 27.767 1.00 0.00 H new TER 463 TYR A 30