USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 5 LYS NZ :NH3+ -155:sc= 2.29 (180deg=1.06) USER MOD Single : A 6 GLN : amide:sc= 0.96 K(o=0.96,f=-5.2!) USER MOD Single : A 12 SER OG : rot 180:sc= 0.00201 USER MOD Single : A 22 THR OG1 : rot -39:sc= 0.719 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 176:sc= -1.63! USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0533 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.739 -3.988 -4.352 1.00 0.00 N ATOM 11 CA CYS A 2 6.307 -4.030 -4.109 1.00 0.00 C ATOM 12 C CYS A 2 5.661 -2.704 -4.494 1.00 0.00 C ATOM 13 O CYS A 2 4.620 -2.333 -3.962 1.00 0.00 O ATOM 14 CB CYS A 2 6.015 -4.353 -2.638 1.00 0.00 C ATOM 15 SG CYS A 2 7.406 -4.043 -1.493 1.00 0.00 S ATOM 0 HA CYS A 2 5.881 -4.820 -4.728 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.158 -3.762 -2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.727 -5.401 -2.561 1.00 0.00 H new ATOM 20 N GLU A 3 6.269 -2.008 -5.441 1.00 0.00 N ATOM 21 CA GLU A 3 5.765 -0.720 -5.886 1.00 0.00 C ATOM 22 C GLU A 3 4.491 -0.906 -6.695 1.00 0.00 C ATOM 23 O GLU A 3 4.336 -1.898 -7.412 1.00 0.00 O ATOM 24 CB GLU A 3 6.802 0.021 -6.738 1.00 0.00 C ATOM 25 CG GLU A 3 8.252 -0.224 -6.330 1.00 0.00 C ATOM 26 CD GLU A 3 8.859 -1.473 -6.945 1.00 0.00 C ATOM 27 OE1 GLU A 3 8.111 -2.415 -7.270 1.00 0.00 O ATOM 28 OE2 GLU A 3 10.096 -1.539 -7.074 1.00 0.00 O ATOM 0 H GLU A 3 7.116 -2.316 -5.918 1.00 0.00 H new ATOM 0 HA GLU A 3 5.554 -0.123 -4.999 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.676 -0.276 -7.779 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.599 1.091 -6.685 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.852 0.640 -6.618 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.306 -0.302 -5.244 1.00 0.00 H new ATOM 35 N GLY A 4 3.581 0.045 -6.570 1.00 0.00 N ATOM 36 CA GLY A 4 2.331 -0.019 -7.301 1.00 0.00 C ATOM 37 C GLY A 4 1.466 -1.188 -6.870 1.00 0.00 C ATOM 38 O GLY A 4 0.931 -1.916 -7.710 1.00 0.00 O ATOM 0 H GLY A 4 3.685 0.865 -5.973 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.780 0.910 -7.155 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.541 -0.100 -8.367 1.00 0.00 H new ATOM 42 N LYS A 5 1.366 -1.395 -5.567 1.00 0.00 N ATOM 43 CA LYS A 5 0.552 -2.472 -5.018 1.00 0.00 C ATOM 44 C LYS A 5 -0.379 -1.913 -3.963 1.00 0.00 C ATOM 45 O LYS A 5 -0.228 -0.772 -3.537 1.00 0.00 O ATOM 46 CB LYS A 5 1.420 -3.580 -4.416 1.00 0.00 C ATOM 47 CG LYS A 5 2.420 -4.179 -5.395 1.00 0.00 C ATOM 48 CD LYS A 5 1.723 -4.973 -6.487 1.00 0.00 C ATOM 49 CE LYS A 5 2.612 -5.142 -7.710 1.00 0.00 C ATOM 50 NZ LYS A 5 2.857 -3.847 -8.401 1.00 0.00 N ATOM 0 H LYS A 5 1.841 -0.828 -4.864 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.029 -2.909 -5.830 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.961 -3.179 -3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.772 -4.373 -4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.012 -3.382 -5.845 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.113 -4.827 -4.858 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.442 -5.953 -6.102 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.801 -4.467 -6.774 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.564 -5.579 -7.409 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.146 -5.841 -8.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.079 -4.024 -9.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.006 -3.252 -8.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.657 -3.359 -7.950 1.00 0.00 H new ATOM 64 N GLN A 6 -1.320 -2.724 -3.532 1.00 0.00 N ATOM 65 CA GLN A 6 -2.296 -2.299 -2.541 1.00 0.00 C ATOM 66 C GLN A 6 -2.019 -2.956 -1.198 1.00 0.00 C ATOM 67 O GLN A 6 -1.797 -4.165 -1.125 1.00 0.00 O ATOM 68 CB GLN A 6 -3.708 -2.654 -3.016 1.00 0.00 C ATOM 69 CG GLN A 6 -4.794 -1.742 -2.465 1.00 0.00 C ATOM 70 CD GLN A 6 -6.176 -2.114 -2.970 1.00 0.00 C ATOM 71 OE1 GLN A 6 -6.474 -3.288 -3.203 1.00 0.00 O ATOM 72 NE2 GLN A 6 -7.028 -1.119 -3.148 1.00 0.00 N ATOM 0 H GLN A 6 -1.434 -3.686 -3.851 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.218 -1.219 -2.419 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.734 -2.616 -4.105 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.930 -3.681 -2.727 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.784 -1.787 -1.376 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.574 -0.711 -2.743 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.743 -0.161 -2.944 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.970 -1.309 -3.490 1.00 0.00 H new ATOM 81 N CYS A 7 -2.031 -2.159 -0.142 1.00 0.00 N ATOM 82 CA CYS A 7 -1.792 -2.665 1.200 1.00 0.00 C ATOM 83 C CYS A 7 -2.875 -2.181 2.152 1.00 0.00 C ATOM 84 O CYS A 7 -3.623 -1.252 1.839 1.00 0.00 O ATOM 85 CB CYS A 7 -0.419 -2.234 1.710 1.00 0.00 C ATOM 86 SG CYS A 7 -0.024 -0.481 1.413 1.00 0.00 S ATOM 0 H CYS A 7 -2.204 -1.155 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.818 -3.754 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.364 -2.430 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.343 -2.851 1.234 1.00 0.00 H new ATOM 91 N GLY A 8 -2.971 -2.835 3.299 1.00 0.00 N ATOM 92 CA GLY A 8 -3.958 -2.455 4.287 1.00 0.00 C ATOM 93 C GLY A 8 -4.893 -3.590 4.652 1.00 0.00 C ATOM 94 O GLY A 8 -5.673 -4.052 3.818 1.00 0.00 O ATOM 0 H GLY A 8 -2.381 -3.624 3.564 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.450 -2.106 5.186 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.542 -1.617 3.906 1.00 0.00 H new ATOM 98 N LEU A 9 -4.790 -4.046 5.900 1.00 0.00 N ATOM 99 CA LEU A 9 -5.628 -5.124 6.437 1.00 0.00 C ATOM 100 C LEU A 9 -5.545 -6.403 5.598 1.00 0.00 C ATOM 101 O LEU A 9 -4.619 -7.198 5.751 1.00 0.00 O ATOM 102 CB LEU A 9 -7.092 -4.669 6.554 1.00 0.00 C ATOM 103 CG LEU A 9 -7.412 -3.763 7.748 1.00 0.00 C ATOM 104 CD1 LEU A 9 -6.996 -2.326 7.469 1.00 0.00 C ATOM 105 CD2 LEU A 9 -8.894 -3.833 8.082 1.00 0.00 C ATOM 0 H LEU A 9 -4.119 -3.677 6.574 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.241 -5.356 7.429 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.364 -4.143 5.639 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.725 -5.554 6.613 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.843 -4.118 8.607 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.234 -1.704 8.332 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.923 -2.288 7.279 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.532 -1.955 6.596 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.106 -3.185 8.932 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.477 -3.506 7.221 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.162 -4.859 8.333 1.00 0.00 H new ATOM 117 N PHE A 10 -6.509 -6.575 4.700 1.00 0.00 N ATOM 118 CA PHE A 10 -6.583 -7.755 3.843 1.00 0.00 C ATOM 119 C PHE A 10 -5.582 -7.676 2.695 1.00 0.00 C ATOM 120 O PHE A 10 -5.454 -8.606 1.898 1.00 0.00 O ATOM 121 CB PHE A 10 -8.006 -7.913 3.288 1.00 0.00 C ATOM 122 CG PHE A 10 -8.516 -6.695 2.562 1.00 0.00 C ATOM 123 CD1 PHE A 10 -9.074 -5.635 3.261 1.00 0.00 C ATOM 124 CD2 PHE A 10 -8.437 -6.611 1.181 1.00 0.00 C ATOM 125 CE1 PHE A 10 -9.540 -4.516 2.598 1.00 0.00 C ATOM 126 CE2 PHE A 10 -8.902 -5.495 0.512 1.00 0.00 C ATOM 127 CZ PHE A 10 -9.453 -4.446 1.222 1.00 0.00 C ATOM 0 H PHE A 10 -7.260 -5.902 4.545 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.330 -8.625 4.449 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -8.028 -8.765 2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -8.683 -8.144 4.111 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.145 -5.685 4.337 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.007 -7.428 0.621 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -9.972 -3.698 3.155 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.835 -5.443 -0.565 1.00 0.00 H new ATOM 0 HZ PHE A 10 -9.815 -3.572 0.701 1.00 0.00 H new ATOM 137 N ARG A 11 -4.890 -6.554 2.599 1.00 0.00 N ATOM 138 CA ARG A 11 -3.903 -6.361 1.556 1.00 0.00 C ATOM 139 C ARG A 11 -2.496 -6.447 2.132 1.00 0.00 C ATOM 140 O ARG A 11 -2.000 -5.495 2.739 1.00 0.00 O ATOM 141 CB ARG A 11 -4.111 -5.014 0.869 1.00 0.00 C ATOM 142 CG ARG A 11 -5.327 -4.965 -0.035 1.00 0.00 C ATOM 143 CD ARG A 11 -5.234 -5.996 -1.147 1.00 0.00 C ATOM 144 NE ARG A 11 -6.272 -5.802 -2.156 1.00 0.00 N ATOM 145 CZ ARG A 11 -7.131 -6.744 -2.538 1.00 0.00 C ATOM 146 NH1 ARG A 11 -7.088 -7.953 -1.986 1.00 0.00 N ATOM 147 NH2 ARG A 11 -8.039 -6.471 -3.469 1.00 0.00 N ATOM 0 H ARG A 11 -4.995 -5.762 3.233 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.025 -7.152 0.816 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.206 -4.240 1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.224 -4.776 0.281 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.227 -5.143 0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.421 -3.969 -0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.253 -5.934 -1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.322 -6.996 -0.723 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.343 -4.885 -2.597 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.395 -8.161 -1.267 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.748 -8.672 -2.281 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.076 -5.542 -3.888 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.699 -7.191 -3.764 1.00 0.00 H new ATOM 161 N SER A 12 -1.871 -7.601 1.962 1.00 0.00 N ATOM 162 CA SER A 12 -0.522 -7.818 2.452 1.00 0.00 C ATOM 163 C SER A 12 0.498 -7.229 1.479 1.00 0.00 C ATOM 164 O SER A 12 0.286 -7.235 0.268 1.00 0.00 O ATOM 165 CB SER A 12 -0.278 -9.316 2.635 1.00 0.00 C ATOM 166 OG SER A 12 -1.463 -9.969 3.062 1.00 0.00 O ATOM 0 H SER A 12 -2.280 -8.405 1.486 1.00 0.00 H new ATOM 0 HA SER A 12 -0.407 -7.318 3.413 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.065 -9.751 1.696 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.514 -9.474 3.367 1.00 0.00 H new ATOM 0 HG SER A 12 -1.287 -10.927 3.172 1.00 0.00 H new ATOM 172 N CYS A 13 1.594 -6.716 2.014 1.00 0.00 N ATOM 173 CA CYS A 13 2.636 -6.124 1.193 1.00 0.00 C ATOM 174 C CYS A 13 3.993 -6.324 1.857 1.00 0.00 C ATOM 175 O CYS A 13 4.067 -6.781 2.999 1.00 0.00 O ATOM 176 CB CYS A 13 2.359 -4.632 0.981 1.00 0.00 C ATOM 177 SG CYS A 13 3.246 -3.896 -0.433 1.00 0.00 S ATOM 0 H CYS A 13 1.785 -6.698 3.016 1.00 0.00 H new ATOM 0 HA CYS A 13 2.645 -6.615 0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.288 -4.490 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.632 -4.092 1.887 1.00 0.00 H new ATOM 182 N GLY A 14 5.059 -5.989 1.142 1.00 0.00 N ATOM 183 CA GLY A 14 6.393 -6.146 1.682 1.00 0.00 C ATOM 184 C GLY A 14 6.795 -4.978 2.558 1.00 0.00 C ATOM 185 O GLY A 14 6.433 -3.836 2.277 1.00 0.00 O ATOM 0 H GLY A 14 5.022 -5.611 0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.442 -7.067 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.105 -6.246 0.863 1.00 0.00 H new ATOM 189 N GLY A 15 7.559 -5.263 3.607 1.00 0.00 N ATOM 190 CA GLY A 15 7.997 -4.222 4.523 1.00 0.00 C ATOM 191 C GLY A 15 9.033 -3.292 3.918 1.00 0.00 C ATOM 192 O GLY A 15 9.400 -2.283 4.523 1.00 0.00 O ATOM 0 H GLY A 15 7.885 -6.201 3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.133 -3.637 4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.412 -4.685 5.418 1.00 0.00 H new ATOM 196 N GLY A 16 9.509 -3.634 2.728 1.00 0.00 N ATOM 197 CA GLY A 16 10.496 -2.810 2.057 1.00 0.00 C ATOM 198 C GLY A 16 9.875 -1.579 1.431 1.00 0.00 C ATOM 199 O GLY A 16 10.527 -0.550 1.293 1.00 0.00 O ATOM 0 H GLY A 16 9.229 -4.469 2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.261 -2.507 2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 16 10.995 -3.397 1.286 1.00 0.00 H new ATOM 203 N CYS A 17 8.604 -1.687 1.076 1.00 0.00 N ATOM 204 CA CYS A 17 7.877 -0.587 0.459 1.00 0.00 C ATOM 205 C CYS A 17 6.986 0.098 1.487 1.00 0.00 C ATOM 206 O CYS A 17 6.497 -0.533 2.428 1.00 0.00 O ATOM 207 CB CYS A 17 7.039 -1.109 -0.701 1.00 0.00 C ATOM 208 SG CYS A 17 7.976 -2.133 -1.891 1.00 0.00 S ATOM 0 H CYS A 17 8.050 -2.533 1.206 1.00 0.00 H new ATOM 0 HA CYS A 17 8.592 0.143 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.212 -1.697 -0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.602 -0.262 -1.231 1.00 0.00 H new ATOM 213 N ARG A 18 6.793 1.392 1.310 1.00 0.00 N ATOM 214 CA ARG A 18 5.978 2.185 2.216 1.00 0.00 C ATOM 215 C ARG A 18 4.509 2.040 1.875 1.00 0.00 C ATOM 216 O ARG A 18 4.139 2.019 0.704 1.00 0.00 O ATOM 217 CB ARG A 18 6.377 3.661 2.144 1.00 0.00 C ATOM 218 CG ARG A 18 6.896 4.230 3.456 1.00 0.00 C ATOM 219 CD ARG A 18 8.239 3.629 3.845 1.00 0.00 C ATOM 220 NE ARG A 18 8.092 2.416 4.653 1.00 0.00 N ATOM 221 CZ ARG A 18 8.735 1.272 4.403 1.00 0.00 C ATOM 222 NH1 ARG A 18 9.583 1.191 3.387 1.00 0.00 N ATOM 223 NH2 ARG A 18 8.534 0.213 5.178 1.00 0.00 N ATOM 0 H ARG A 18 7.195 1.923 0.537 1.00 0.00 H new ATOM 0 HA ARG A 18 6.146 1.819 3.229 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.144 3.782 1.379 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.514 4.244 1.824 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.994 5.312 3.368 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.170 4.039 4.247 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.805 3.396 2.943 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.817 4.366 4.402 1.00 0.00 H new ATOM 0 HE ARG A 18 7.461 2.447 5.454 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.746 2.004 2.793 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.072 0.316 3.199 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.888 0.272 5.965 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.025 -0.660 4.986 1.00 0.00 H new ATOM 237 N CYS A 19 3.677 1.936 2.894 1.00 0.00 N ATOM 238 CA CYS A 19 2.248 1.817 2.687 1.00 0.00 C ATOM 239 C CYS A 19 1.590 3.167 2.916 1.00 0.00 C ATOM 240 O CYS A 19 1.273 3.533 4.048 1.00 0.00 O ATOM 241 CB CYS A 19 1.649 0.762 3.621 1.00 0.00 C ATOM 242 SG CYS A 19 -0.091 0.349 3.265 1.00 0.00 S ATOM 0 H CYS A 19 3.967 1.932 3.872 1.00 0.00 H new ATOM 0 HA CYS A 19 2.064 1.497 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.247 -0.147 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.723 1.119 4.648 1.00 0.00 H new ATOM 247 N TRP A 20 1.426 3.918 1.841 1.00 0.00 N ATOM 248 CA TRP A 20 0.814 5.231 1.916 1.00 0.00 C ATOM 249 C TRP A 20 -0.690 5.118 1.703 1.00 0.00 C ATOM 250 O TRP A 20 -1.137 4.598 0.682 1.00 0.00 O ATOM 251 CB TRP A 20 1.445 6.168 0.882 1.00 0.00 C ATOM 252 CG TRP A 20 2.810 6.649 1.281 1.00 0.00 C ATOM 253 CD1 TRP A 20 4.015 6.210 0.807 1.00 0.00 C ATOM 254 CD2 TRP A 20 3.107 7.664 2.249 1.00 0.00 C ATOM 255 NE1 TRP A 20 5.039 6.892 1.417 1.00 0.00 N ATOM 256 CE2 TRP A 20 4.508 7.790 2.306 1.00 0.00 C ATOM 257 CE3 TRP A 20 2.323 8.481 3.071 1.00 0.00 C ATOM 258 CZ2 TRP A 20 5.141 8.698 3.153 1.00 0.00 C ATOM 259 CZ3 TRP A 20 2.953 9.381 3.911 1.00 0.00 C ATOM 260 CH2 TRP A 20 4.348 9.483 3.946 1.00 0.00 C ATOM 0 H TRP A 20 1.710 3.638 0.902 1.00 0.00 H new ATOM 0 HA TRP A 20 0.989 5.651 2.906 1.00 0.00 H new ATOM 0 HB2 TRP A 20 1.514 5.650 -0.075 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.792 7.028 0.733 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.143 5.439 0.061 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.033 6.753 1.238 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.246 8.410 3.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.218 8.779 3.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.358 10.016 4.551 1.00 0.00 H new ATOM 0 HH2 TRP A 20 4.809 10.196 4.613 1.00 0.00 H new ATOM 271 N PRO A 21 -1.484 5.585 2.680 1.00 0.00 N ATOM 272 CA PRO A 21 -2.949 5.522 2.619 1.00 0.00 C ATOM 273 C PRO A 21 -3.524 6.216 1.389 1.00 0.00 C ATOM 274 O PRO A 21 -2.961 7.187 0.881 1.00 0.00 O ATOM 275 CB PRO A 21 -3.402 6.242 3.892 1.00 0.00 C ATOM 276 CG PRO A 21 -2.226 6.189 4.806 1.00 0.00 C ATOM 277 CD PRO A 21 -1.012 6.219 3.922 1.00 0.00 C ATOM 0 HA PRO A 21 -3.295 4.491 2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.692 7.271 3.681 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.269 5.752 4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.228 7.034 5.494 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.244 5.284 5.413 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.666 7.238 3.748 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.179 5.671 4.363 1.00 0.00 H new ATOM 285 N THR A 22 -4.653 5.708 0.923 1.00 0.00 N ATOM 286 CA THR A 22 -5.319 6.258 -0.244 1.00 0.00 C ATOM 287 C THR A 22 -6.594 6.994 0.156 1.00 0.00 C ATOM 288 O THR A 22 -6.695 7.517 1.266 1.00 0.00 O ATOM 289 CB THR A 22 -5.667 5.152 -1.262 1.00 0.00 C ATOM 290 OG1 THR A 22 -6.452 4.133 -0.630 1.00 0.00 O ATOM 291 CG2 THR A 22 -4.408 4.538 -1.852 1.00 0.00 C ATOM 0 H THR A 22 -5.130 4.909 1.340 1.00 0.00 H new ATOM 0 HA THR A 22 -4.628 6.961 -0.710 1.00 0.00 H new ATOM 0 HB THR A 22 -6.241 5.604 -2.071 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.115 3.975 0.277 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.682 3.762 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.830 5.310 -2.360 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.808 4.101 -1.054 1.00 0.00 H new ATOM 299 N VAL A 23 -7.572 7.013 -0.741 1.00 0.00 N ATOM 300 CA VAL A 23 -8.835 7.689 -0.482 1.00 0.00 C ATOM 301 C VAL A 23 -9.763 6.835 0.371 1.00 0.00 C ATOM 302 O VAL A 23 -10.704 7.338 0.981 1.00 0.00 O ATOM 303 CB VAL A 23 -9.556 8.072 -1.791 1.00 0.00 C ATOM 304 CG1 VAL A 23 -8.875 9.262 -2.450 1.00 0.00 C ATOM 305 CG2 VAL A 23 -9.612 6.889 -2.747 1.00 0.00 C ATOM 0 H VAL A 23 -7.513 6.567 -1.656 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.590 8.600 0.064 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.579 8.355 -1.543 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.399 9.516 -3.372 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.898 10.115 -1.772 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.840 9.008 -2.679 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.125 7.185 -3.662 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.599 6.567 -2.987 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.152 6.067 -2.277 1.00 0.00 H new ATOM 315 N THR A 24 -9.501 5.542 0.406 1.00 0.00 N ATOM 316 CA THR A 24 -10.317 4.629 1.183 1.00 0.00 C ATOM 317 C THR A 24 -9.684 4.376 2.550 1.00 0.00 C ATOM 318 O THR A 24 -8.530 3.953 2.636 1.00 0.00 O ATOM 319 CB THR A 24 -10.503 3.298 0.438 1.00 0.00 C ATOM 320 OG1 THR A 24 -10.473 3.533 -0.977 1.00 0.00 O ATOM 321 CG2 THR A 24 -11.824 2.641 0.818 1.00 0.00 C ATOM 0 H THR A 24 -8.730 5.101 -0.095 1.00 0.00 H new ATOM 0 HA THR A 24 -11.295 5.089 1.327 1.00 0.00 H new ATOM 0 HB THR A 24 -9.691 2.628 0.720 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.590 2.684 -1.452 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.932 1.701 0.277 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.838 2.446 1.890 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.649 3.305 0.559 1.00 0.00 H new ATOM 329 N PRO A 25 -10.425 4.659 3.634 1.00 0.00 N ATOM 330 CA PRO A 25 -9.939 4.462 5.005 1.00 0.00 C ATOM 331 C PRO A 25 -9.538 3.014 5.270 1.00 0.00 C ATOM 332 O PRO A 25 -10.387 2.128 5.359 1.00 0.00 O ATOM 333 CB PRO A 25 -11.137 4.855 5.877 1.00 0.00 C ATOM 334 CG PRO A 25 -11.981 5.720 5.005 1.00 0.00 C ATOM 335 CD PRO A 25 -11.794 5.200 3.609 1.00 0.00 C ATOM 0 HA PRO A 25 -9.044 5.050 5.207 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.687 3.975 6.212 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -10.816 5.389 6.771 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -13.028 5.672 5.303 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.676 6.764 5.077 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -12.527 4.431 3.364 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -11.901 5.991 2.867 1.00 0.00 H new ATOM 343 N GLY A 26 -8.236 2.782 5.383 1.00 0.00 N ATOM 344 CA GLY A 26 -7.733 1.444 5.628 1.00 0.00 C ATOM 345 C GLY A 26 -7.028 0.883 4.412 1.00 0.00 C ATOM 346 O GLY A 26 -6.344 -0.137 4.491 1.00 0.00 O ATOM 0 H GLY A 26 -7.516 3.501 5.309 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.044 1.463 6.472 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.559 0.789 5.905 1.00 0.00 H new ATOM 350 N VAL A 27 -7.196 1.563 3.290 1.00 0.00 N ATOM 351 CA VAL A 27 -6.585 1.155 2.037 1.00 0.00 C ATOM 352 C VAL A 27 -5.395 2.047 1.712 1.00 0.00 C ATOM 353 O VAL A 27 -5.487 3.273 1.799 1.00 0.00 O ATOM 354 CB VAL A 27 -7.600 1.234 0.876 1.00 0.00 C ATOM 355 CG1 VAL A 27 -6.953 0.873 -0.451 1.00 0.00 C ATOM 356 CG2 VAL A 27 -8.802 0.345 1.149 1.00 0.00 C ATOM 0 H VAL A 27 -7.758 2.411 3.223 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.252 0.124 2.152 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.945 2.266 0.807 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.695 0.939 -1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.136 1.565 -0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.563 -0.144 -0.401 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.504 0.417 0.318 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.473 -0.688 1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.293 0.668 2.067 1.00 0.00 H new ATOM 366 N GLY A 28 -4.286 1.435 1.342 1.00 0.00 N ATOM 367 CA GLY A 28 -3.104 2.180 0.999 1.00 0.00 C ATOM 368 C GLY A 28 -2.374 1.547 -0.162 1.00 0.00 C ATOM 369 O GLY A 28 -2.777 0.493 -0.657 1.00 0.00 O ATOM 0 H GLY A 28 -4.185 0.422 1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.378 3.204 0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.441 2.233 1.863 1.00 0.00 H new ATOM 373 N ILE A 29 -1.311 2.189 -0.599 1.00 0.00 N ATOM 374 CA ILE A 29 -0.519 1.686 -1.709 1.00 0.00 C ATOM 375 C ILE A 29 0.953 1.635 -1.350 1.00 0.00 C ATOM 376 O ILE A 29 1.490 2.532 -0.696 1.00 0.00 O ATOM 377 CB ILE A 29 -0.718 2.522 -2.995 1.00 0.00 C ATOM 378 CG1 ILE A 29 0.378 2.233 -4.031 1.00 0.00 C ATOM 379 CG2 ILE A 29 -0.762 4.010 -2.678 1.00 0.00 C ATOM 380 CD1 ILE A 29 0.107 2.837 -5.392 1.00 0.00 C ATOM 0 H ILE A 29 -0.972 3.065 -0.202 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.872 0.674 -1.910 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.676 2.229 -3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.328 2.615 -3.657 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.488 1.154 -4.138 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.903 4.574 -3.600 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.590 4.213 -1.998 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.175 4.310 -2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.925 2.590 -6.069 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.826 2.437 -5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.027 3.920 -5.300 1.00 0.00 H new ATOM 392 N CYS A 30 1.588 0.566 -1.782 1.00 0.00 N ATOM 393 CA CYS A 30 3.008 0.364 -1.534 1.00 0.00 C ATOM 394 C CYS A 30 3.824 1.171 -2.528 1.00 0.00 C ATOM 395 O CYS A 30 3.576 1.138 -3.738 1.00 0.00 O ATOM 396 CB CYS A 30 3.373 -1.113 -1.630 1.00 0.00 C ATOM 397 SG CYS A 30 2.152 -2.247 -0.892 1.00 0.00 S ATOM 0 H CYS A 30 1.143 -0.184 -2.311 1.00 0.00 H new ATOM 0 HA CYS A 30 3.234 0.704 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.503 -1.374 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.335 -1.268 -1.142 1.00 0.00 H new ATOM 402 N SER A 31 4.790 1.897 -2.006 1.00 0.00 N ATOM 403 CA SER A 31 5.646 2.741 -2.813 1.00 0.00 C ATOM 404 C SER A 31 6.928 1.999 -3.192 1.00 0.00 C ATOM 405 O SER A 31 7.035 0.799 -2.959 1.00 0.00 O ATOM 406 CB SER A 31 5.946 4.011 -2.020 1.00 0.00 C ATOM 407 OG SER A 31 4.817 4.375 -1.253 1.00 0.00 O ATOM 0 H SER A 31 5.004 1.919 -1.009 1.00 0.00 H new ATOM 0 HA SER A 31 5.147 3.007 -3.745 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.804 3.849 -1.367 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.212 4.821 -2.700 1.00 0.00 H new ATOM 0 HG SER A 31 5.035 5.153 -0.699 1.00 0.00 H new ATOM 413 N SER A 32 7.878 2.698 -3.800 1.00 0.00 N ATOM 414 CA SER A 32 9.143 2.089 -4.196 1.00 0.00 C ATOM 415 C SER A 32 9.922 1.606 -2.976 1.00 0.00 C ATOM 416 O SER A 32 10.552 0.549 -2.994 1.00 0.00 O ATOM 417 CB SER A 32 9.971 3.104 -4.976 1.00 0.00 C ATOM 418 OG SER A 32 9.188 3.719 -5.988 1.00 0.00 O ATOM 0 H SER A 32 7.797 3.688 -4.030 1.00 0.00 H new ATOM 0 HA SER A 32 8.933 1.225 -4.826 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.358 3.864 -4.297 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.832 2.610 -5.426 1.00 0.00 H new ATOM 0 HG SER A 32 9.736 4.368 -6.476 1.00 0.00 H new ATOM 424 N SER A 33 9.867 2.400 -1.927 1.00 0.00 N ATOM 425 CA SER A 33 10.539 2.107 -0.680 1.00 0.00 C ATOM 426 C SER A 33 9.743 2.748 0.442 1.00 0.00 C ATOM 427 O SER A 33 10.270 2.900 1.561 1.00 0.00 O ATOM 428 CB SER A 33 11.976 2.638 -0.704 1.00 0.00 C ATOM 429 OG SER A 33 12.670 2.173 -1.852 1.00 0.00 O ATOM 430 OXT SER A 33 8.575 3.110 0.179 1.00 0.00 O ATOM 0 H SER A 33 9.348 3.278 -1.917 1.00 0.00 H new ATOM 0 HA SER A 33 10.596 1.029 -0.526 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.965 3.728 -0.698 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.501 2.319 0.197 1.00 0.00 H new ATOM 0 HG SER A 33 13.584 2.526 -1.847 1.00 0.00 H new