USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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 TYR N :NH3+ 169:sc=-0.00184 (180deg=-0.211) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -99:sc=0.000205 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 70:sc= -0.437 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.185 K(o=-0.18,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 12.641 -12.235 7.834 1.00 0.00 N ATOM 2 CA TYR A 1 13.385 -12.548 6.585 1.00 0.00 C ATOM 3 C TYR A 1 12.672 -11.981 5.362 1.00 0.00 C ATOM 4 O TYR A 1 12.747 -12.543 4.270 1.00 0.00 O ATOM 5 CB TYR A 1 13.519 -14.068 6.465 1.00 0.00 C ATOM 6 CG TYR A 1 14.922 -14.573 6.703 1.00 0.00 C ATOM 7 CD1 TYR A 1 15.413 -14.740 7.992 1.00 0.00 C ATOM 8 CD2 TYR A 1 15.759 -14.884 5.638 1.00 0.00 C ATOM 9 CE1 TYR A 1 16.696 -15.201 8.214 1.00 0.00 C ATOM 10 CE2 TYR A 1 17.044 -15.346 5.852 1.00 0.00 C ATOM 11 CZ TYR A 1 17.507 -15.503 7.140 1.00 0.00 C ATOM 12 OH TYR A 1 18.787 -15.963 7.357 1.00 0.00 O ATOM 0 H1 TYR A 1 13.040 -12.783 8.622 1.00 0.00 H new ATOM 0 H2 TYR A 1 12.724 -11.219 8.042 1.00 0.00 H new ATOM 0 H3 TYR A 1 11.638 -12.483 7.712 1.00 0.00 H new ATOM 0 HA TYR A 1 14.372 -12.087 6.630 1.00 0.00 H new ATOM 0 HB2 TYR A 1 12.846 -14.541 7.180 1.00 0.00 H new ATOM 0 HB3 TYR A 1 13.195 -14.375 5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 1 14.780 -14.505 8.835 1.00 0.00 H new ATOM 0 HD2 TYR A 1 15.400 -14.763 4.627 1.00 0.00 H new ATOM 0 HE1 TYR A 1 17.062 -15.324 9.223 1.00 0.00 H new ATOM 0 HE2 TYR A 1 17.682 -15.583 5.013 1.00 0.00 H new ATOM 0 HH TYR A 1 19.225 -16.130 6.496 1.00 0.00 H new ATOM 24 N ILE A 2 11.980 -10.862 5.553 1.00 0.00 N ATOM 25 CA ILE A 2 11.254 -10.218 4.465 1.00 0.00 C ATOM 26 C ILE A 2 11.995 -8.980 3.968 1.00 0.00 C ATOM 27 O ILE A 2 12.536 -8.209 4.759 1.00 0.00 O ATOM 28 CB ILE A 2 9.829 -9.818 4.901 1.00 0.00 C ATOM 29 CG1 ILE A 2 9.039 -9.269 3.710 1.00 0.00 C ATOM 30 CG2 ILE A 2 9.882 -8.794 6.026 1.00 0.00 C ATOM 31 CD1 ILE A 2 8.518 -10.346 2.783 1.00 0.00 C ATOM 0 H ILE A 2 11.907 -10.383 6.451 1.00 0.00 H new ATOM 0 HA ILE A 2 11.185 -10.943 3.654 1.00 0.00 H new ATOM 0 HB ILE A 2 9.319 -10.708 5.271 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.199 -8.682 4.081 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.676 -8.590 3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.868 -8.524 6.320 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.407 -9.220 6.881 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.410 -7.904 5.683 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.968 -9.885 1.962 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.355 -10.918 2.383 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.855 -11.012 3.335 1.00 0.00 H new ATOM 43 N THR A 3 12.014 -8.797 2.651 1.00 0.00 N ATOM 44 CA THR A 3 12.691 -7.653 2.049 1.00 0.00 C ATOM 45 C THR A 3 11.685 -6.657 1.479 1.00 0.00 C ATOM 46 O THR A 3 11.988 -5.474 1.329 1.00 0.00 O ATOM 47 CB THR A 3 13.644 -8.119 0.947 1.00 0.00 C ATOM 48 OG1 THR A 3 14.209 -7.011 0.271 1.00 0.00 O ATOM 49 CG2 THR A 3 12.977 -8.998 -0.089 1.00 0.00 C ATOM 0 H THR A 3 11.569 -9.425 1.981 1.00 0.00 H new ATOM 0 HA THR A 3 13.264 -7.153 2.830 1.00 0.00 H new ATOM 0 HB THR A 3 14.410 -8.703 1.456 1.00 0.00 H new ATOM 0 HG1 THR A 3 14.817 -7.330 -0.429 1.00 0.00 H new ATOM 0 HG21 THR A 3 13.709 -9.293 -0.841 1.00 0.00 H new ATOM 0 HG22 THR A 3 12.574 -9.888 0.394 1.00 0.00 H new ATOM 0 HG23 THR A 3 12.167 -8.447 -0.567 1.00 0.00 H new ATOM 57 N CYS A 4 10.490 -7.143 1.165 1.00 0.00 N ATOM 58 CA CYS A 4 9.440 -6.294 0.613 1.00 0.00 C ATOM 59 C CYS A 4 8.306 -6.109 1.615 1.00 0.00 C ATOM 60 O CYS A 4 8.201 -6.850 2.593 1.00 0.00 O ATOM 61 CB CYS A 4 8.898 -6.897 -0.684 1.00 0.00 C ATOM 62 SG CYS A 4 8.449 -8.658 -0.554 1.00 0.00 S ATOM 0 H CYS A 4 10.223 -8.120 1.283 1.00 0.00 H new ATOM 0 HA CYS A 4 9.873 -5.317 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.020 -6.331 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.647 -6.781 -1.467 1.00 0.00 H new ATOM 67 N LEU A 5 7.460 -5.116 1.365 1.00 0.00 N ATOM 68 CA LEU A 5 6.332 -4.833 2.245 1.00 0.00 C ATOM 69 C LEU A 5 5.259 -5.910 2.117 1.00 0.00 C ATOM 70 O LEU A 5 4.894 -6.310 1.011 1.00 0.00 O ATOM 71 CB LEU A 5 5.735 -3.462 1.920 1.00 0.00 C ATOM 72 CG LEU A 5 6.654 -2.273 2.206 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.227 -1.061 1.392 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.656 -1.946 3.692 1.00 0.00 C ATOM 0 H LEU A 5 7.534 -4.494 0.560 1.00 0.00 H new ATOM 0 HA LEU A 5 6.697 -4.828 3.272 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.459 -3.443 0.866 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.816 -3.338 2.493 1.00 0.00 H new ATOM 0 HG LEU A 5 7.668 -2.543 1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.892 -0.225 1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.278 -1.300 0.330 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.205 -0.789 1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.315 -1.098 3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.644 -1.696 4.011 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.010 -2.810 4.254 1.00 0.00 H new ATOM 86 N PHE A 6 4.760 -6.377 3.256 1.00 0.00 N ATOM 87 CA PHE A 6 3.729 -7.409 3.273 1.00 0.00 C ATOM 88 C PHE A 6 2.373 -6.819 3.646 1.00 0.00 C ATOM 89 O PHE A 6 2.272 -5.642 3.992 1.00 0.00 O ATOM 90 CB PHE A 6 4.104 -8.516 4.260 1.00 0.00 C ATOM 91 CG PHE A 6 3.557 -9.864 3.887 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.770 -10.387 2.622 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.830 -10.608 4.802 1.00 0.00 C ATOM 94 CE1 PHE A 6 3.267 -11.628 2.276 1.00 0.00 C ATOM 95 CE2 PHE A 6 2.325 -11.849 4.463 1.00 0.00 C ATOM 96 CZ PHE A 6 2.544 -12.360 3.198 1.00 0.00 C ATOM 0 H PHE A 6 5.052 -6.058 4.180 1.00 0.00 H new ATOM 0 HA PHE A 6 3.657 -7.832 2.271 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.190 -8.580 4.326 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.739 -8.247 5.251 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.335 -9.819 1.898 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.656 -10.213 5.792 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.439 -12.024 1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.760 -12.419 5.186 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.151 -13.330 2.931 1.00 0.00 H new ATOM 106 N ARG A 7 1.334 -7.645 3.572 1.00 0.00 N ATOM 107 CA ARG A 7 -0.019 -7.207 3.902 1.00 0.00 C ATOM 108 C ARG A 7 -0.065 -6.557 5.282 1.00 0.00 C ATOM 109 O ARG A 7 0.505 -7.074 6.242 1.00 0.00 O ATOM 110 CB ARG A 7 -0.990 -8.390 3.853 1.00 0.00 C ATOM 111 CG ARG A 7 -0.436 -9.663 4.476 1.00 0.00 C ATOM 112 CD ARG A 7 -1.230 -10.084 5.704 1.00 0.00 C ATOM 113 NE ARG A 7 -1.754 -11.441 5.578 1.00 0.00 N ATOM 114 CZ ARG A 7 -2.185 -12.168 6.606 1.00 0.00 C ATOM 115 NH1 ARG A 7 -2.158 -11.671 7.837 1.00 0.00 N ATOM 116 NH2 ARG A 7 -2.648 -13.395 6.404 1.00 0.00 N ATOM 0 H ARG A 7 1.403 -8.622 3.286 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.320 -6.466 3.161 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.910 -8.115 4.368 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.254 -8.589 2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.454 -10.466 3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.607 -9.508 4.753 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.593 -10.022 6.586 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.056 -9.389 5.857 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.792 -11.856 4.647 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.806 -10.727 7.998 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.490 -12.233 8.621 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.674 -13.781 5.460 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.978 -13.952 7.192 1.00 0.00 H new ATOM 130 N GLY A 8 -0.748 -5.421 5.371 1.00 0.00 N ATOM 131 CA GLY A 8 -0.856 -4.718 6.636 1.00 0.00 C ATOM 132 C GLY A 8 0.397 -3.934 6.972 1.00 0.00 C ATOM 133 O GLY A 8 0.707 -3.720 8.144 1.00 0.00 O ATOM 0 H GLY A 8 -1.229 -4.974 4.590 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.707 -4.038 6.599 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.056 -5.436 7.431 1.00 0.00 H new ATOM 137 N ALA A 9 1.119 -3.506 5.942 1.00 0.00 N ATOM 138 CA ALA A 9 2.346 -2.742 6.134 1.00 0.00 C ATOM 139 C ALA A 9 2.140 -1.276 5.771 1.00 0.00 C ATOM 140 O ALA A 9 1.290 -0.944 4.945 1.00 0.00 O ATOM 141 CB ALA A 9 3.475 -3.340 5.309 1.00 0.00 C ATOM 0 H ALA A 9 0.876 -3.675 4.966 1.00 0.00 H new ATOM 0 HA ALA A 9 2.617 -2.794 7.189 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.385 -2.759 5.462 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.646 -4.371 5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.205 -3.319 4.253 1.00 0.00 H new ATOM 147 N ARG A 10 2.924 -0.402 6.394 1.00 0.00 N ATOM 148 CA ARG A 10 2.827 1.030 6.136 1.00 0.00 C ATOM 149 C ARG A 10 3.755 1.443 4.999 1.00 0.00 C ATOM 150 O ARG A 10 4.972 1.279 5.085 1.00 0.00 O ATOM 151 CB ARG A 10 3.167 1.821 7.401 1.00 0.00 C ATOM 152 CG ARG A 10 4.599 1.634 7.870 1.00 0.00 C ATOM 153 CD ARG A 10 4.734 1.894 9.362 1.00 0.00 C ATOM 154 NE ARG A 10 5.792 1.088 9.967 1.00 0.00 N ATOM 155 CZ ARG A 10 7.087 1.382 9.884 1.00 0.00 C ATOM 156 NH1 ARG A 10 7.489 2.461 9.223 1.00 0.00 N ATOM 157 NH2 ARG A 10 7.983 0.596 10.464 1.00 0.00 N ATOM 0 H ARG A 10 3.633 -0.660 7.080 1.00 0.00 H new ATOM 0 HA ARG A 10 1.801 1.252 5.841 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.990 2.880 7.215 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.490 1.520 8.200 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.927 0.619 7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.254 2.310 7.321 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.944 2.951 9.528 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.786 1.676 9.855 1.00 0.00 H new ATOM 0 HE ARG A 10 5.522 0.251 10.483 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.804 3.070 8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.483 2.681 9.163 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.680 -0.234 10.974 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.976 0.821 10.401 1.00 0.00 H new ATOM 171 N CYS A 11 3.171 1.979 3.933 1.00 0.00 N ATOM 172 CA CYS A 11 3.942 2.417 2.776 1.00 0.00 C ATOM 173 C CYS A 11 3.409 3.740 2.239 1.00 0.00 C ATOM 174 O CYS A 11 2.197 3.936 2.138 1.00 0.00 O ATOM 175 CB CYS A 11 3.904 1.354 1.677 1.00 0.00 C ATOM 176 SG CYS A 11 2.226 0.950 1.091 1.00 0.00 S ATOM 0 H CYS A 11 2.165 2.121 3.846 1.00 0.00 H new ATOM 0 HA CYS A 11 4.975 2.563 3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.499 1.699 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.376 0.445 2.049 1.00 0.00 H new ATOM 181 N ARG A 12 4.319 4.647 1.898 1.00 0.00 N ATOM 182 CA ARG A 12 3.934 5.951 1.372 1.00 0.00 C ATOM 183 C ARG A 12 4.084 5.995 -0.145 1.00 0.00 C ATOM 184 O ARG A 12 4.702 5.115 -0.744 1.00 0.00 O ATOM 185 CB ARG A 12 4.775 7.057 2.013 1.00 0.00 C ATOM 186 CG ARG A 12 6.272 6.796 1.959 1.00 0.00 C ATOM 187 CD ARG A 12 6.758 6.077 3.207 1.00 0.00 C ATOM 188 NE ARG A 12 7.954 5.279 2.947 1.00 0.00 N ATOM 189 CZ ARG A 12 9.182 5.786 2.871 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.382 7.088 3.040 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.215 4.990 2.627 1.00 0.00 N ATOM 0 H ARG A 12 5.326 4.503 1.976 1.00 0.00 H new ATOM 0 HA ARG A 12 2.885 6.115 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.561 8.001 1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.473 7.174 3.054 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.506 6.198 1.079 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.804 7.742 1.852 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.972 6.808 3.987 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.966 5.431 3.585 1.00 0.00 H new ATOM 0 HE ARG A 12 7.841 4.274 2.816 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.592 7.705 3.229 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.326 7.471 2.981 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.068 3.989 2.498 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.156 5.379 2.569 1.00 0.00 H new ATOM 205 N VAL A 13 3.510 7.023 -0.759 1.00 0.00 N ATOM 206 CA VAL A 13 3.573 7.185 -2.207 1.00 0.00 C ATOM 207 C VAL A 13 5.016 7.212 -2.703 1.00 0.00 C ATOM 208 O VAL A 13 5.363 6.546 -3.679 1.00 0.00 O ATOM 209 CB VAL A 13 2.875 8.483 -2.660 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.372 8.382 -2.471 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.426 9.684 -1.908 1.00 0.00 C ATOM 0 H VAL A 13 2.995 7.758 -0.276 1.00 0.00 H new ATOM 0 HA VAL A 13 3.057 6.326 -2.636 1.00 0.00 H new ATOM 0 HB VAL A 13 3.078 8.621 -3.722 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.901 9.309 -2.797 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.986 7.551 -3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.148 8.213 -1.418 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.919 10.588 -2.244 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.260 9.551 -0.839 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.495 9.775 -2.101 1.00 0.00 H new ATOM 221 N TYR A 14 5.846 8.002 -2.032 1.00 0.00 N ATOM 222 CA TYR A 14 7.250 8.143 -2.407 1.00 0.00 C ATOM 223 C TYR A 14 8.135 7.128 -1.684 1.00 0.00 C ATOM 224 O TYR A 14 9.343 7.327 -1.562 1.00 0.00 O ATOM 225 CB TYR A 14 7.717 9.567 -2.102 1.00 0.00 C ATOM 226 CG TYR A 14 6.672 10.610 -2.429 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.245 10.809 -3.735 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.099 11.382 -1.425 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.277 11.748 -4.034 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.131 12.324 -1.717 1.00 0.00 C ATOM 231 CZ TYR A 14 4.723 12.503 -3.021 1.00 0.00 C ATOM 232 OH TYR A 14 3.759 13.440 -3.315 1.00 0.00 O ATOM 0 H TYR A 14 5.570 8.557 -1.222 1.00 0.00 H new ATOM 0 HA TYR A 14 7.339 7.947 -3.476 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.979 9.640 -1.046 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.623 9.777 -2.670 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.677 10.220 -4.530 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.415 11.244 -0.402 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.956 11.890 -5.055 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.696 12.917 -0.926 1.00 0.00 H new ATOM 0 HH TYR A 14 3.472 13.884 -2.490 1.00 0.00 H new ATOM 242 N SER A 15 7.535 6.041 -1.207 1.00 0.00 N ATOM 243 CA SER A 15 8.284 5.007 -0.501 1.00 0.00 C ATOM 244 C SER A 15 9.351 4.398 -1.404 1.00 0.00 C ATOM 245 O SER A 15 9.454 4.744 -2.580 1.00 0.00 O ATOM 246 CB SER A 15 7.340 3.910 -0.001 1.00 0.00 C ATOM 247 OG SER A 15 6.973 3.034 -1.053 1.00 0.00 O ATOM 0 H SER A 15 6.536 5.854 -1.296 1.00 0.00 H new ATOM 0 HA SER A 15 8.775 5.472 0.354 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.824 3.344 0.795 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.446 4.363 0.428 1.00 0.00 H new ATOM 0 HG SER A 15 6.088 3.283 -1.392 1.00 0.00 H new ATOM 253 N GLY A 16 10.142 3.487 -0.846 1.00 0.00 N ATOM 254 CA GLY A 16 11.189 2.844 -1.618 1.00 0.00 C ATOM 255 C GLY A 16 10.633 1.917 -2.678 1.00 0.00 C ATOM 256 O GLY A 16 9.812 2.324 -3.500 1.00 0.00 O ATOM 0 H GLY A 16 10.077 3.183 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.808 3.606 -2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.837 2.279 -0.948 1.00 0.00 H new ATOM 260 N ARG A 17 11.078 0.666 -2.660 1.00 0.00 N ATOM 261 CA ARG A 17 10.615 -0.323 -3.627 1.00 0.00 C ATOM 262 C ARG A 17 9.134 -0.624 -3.422 1.00 0.00 C ATOM 263 O ARG A 17 8.564 -0.304 -2.379 1.00 0.00 O ATOM 264 CB ARG A 17 11.434 -1.610 -3.506 1.00 0.00 C ATOM 265 CG ARG A 17 11.827 -2.208 -4.847 1.00 0.00 C ATOM 266 CD ARG A 17 13.335 -2.360 -4.972 1.00 0.00 C ATOM 267 NE ARG A 17 13.968 -1.140 -5.469 1.00 0.00 N ATOM 268 CZ ARG A 17 13.989 -0.785 -6.751 1.00 0.00 C ATOM 269 NH1 ARG A 17 13.412 -1.551 -7.669 1.00 0.00 N ATOM 270 NH2 ARG A 17 14.589 0.339 -7.118 1.00 0.00 N ATOM 0 H ARG A 17 11.758 0.312 -1.987 1.00 0.00 H new ATOM 0 HA ARG A 17 10.750 0.088 -4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.337 -1.404 -2.931 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.859 -2.346 -2.944 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.352 -3.182 -4.965 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.457 -1.573 -5.652 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.756 -2.617 -4.000 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.562 -3.187 -5.645 1.00 0.00 H new ATOM 0 HE ARG A 17 14.420 -0.524 -4.793 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.949 -2.417 -7.393 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.431 -1.273 -8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.035 0.932 -6.417 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.605 0.611 -8.101 1.00 0.00 H new ATOM 284 N SER A 18 8.516 -1.241 -4.423 1.00 0.00 N ATOM 285 CA SER A 18 7.100 -1.584 -4.349 1.00 0.00 C ATOM 286 C SER A 18 6.865 -2.702 -3.338 1.00 0.00 C ATOM 287 O SER A 18 7.810 -3.239 -2.760 1.00 0.00 O ATOM 288 CB SER A 18 6.584 -2.008 -5.724 1.00 0.00 C ATOM 289 OG SER A 18 6.826 -1.001 -6.692 1.00 0.00 O ATOM 0 H SER A 18 8.972 -1.514 -5.294 1.00 0.00 H new ATOM 0 HA SER A 18 6.554 -0.700 -4.021 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.071 -2.934 -6.029 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.515 -2.213 -5.667 1.00 0.00 H new ATOM 0 HG SER A 18 6.488 -1.297 -7.563 1.00 0.00 H new ATOM 295 N CYS A 19 5.600 -3.048 -3.129 1.00 0.00 N ATOM 296 CA CYS A 19 5.240 -4.102 -2.189 1.00 0.00 C ATOM 297 C CYS A 19 5.664 -5.469 -2.717 1.00 0.00 C ATOM 298 O CYS A 19 6.217 -5.578 -3.812 1.00 0.00 O ATOM 299 CB CYS A 19 3.733 -4.089 -1.928 1.00 0.00 C ATOM 300 SG CYS A 19 3.227 -3.034 -0.531 1.00 0.00 S ATOM 0 H CYS A 19 4.806 -2.613 -3.599 1.00 0.00 H new ATOM 0 HA CYS A 19 5.765 -3.914 -1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.222 -3.749 -2.829 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.400 -5.109 -1.738 1.00 0.00 H new ATOM 305 N CYS A 20 5.402 -6.509 -1.932 1.00 0.00 N ATOM 306 CA CYS A 20 5.755 -7.868 -2.322 1.00 0.00 C ATOM 307 C CYS A 20 4.977 -8.298 -3.560 1.00 0.00 C ATOM 308 O CYS A 20 4.064 -7.602 -4.004 1.00 0.00 O ATOM 309 CB CYS A 20 5.483 -8.839 -1.170 1.00 0.00 C ATOM 310 SG CYS A 20 6.590 -8.624 0.261 1.00 0.00 S ATOM 0 H CYS A 20 4.947 -6.436 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 20 6.819 -7.887 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.452 -8.714 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.578 -9.860 -1.539 1.00 0.00 H new ATOM 315 N PHE A 21 5.344 -9.448 -4.115 1.00 0.00 N ATOM 316 CA PHE A 21 4.679 -9.970 -5.304 1.00 0.00 C ATOM 317 C PHE A 21 3.199 -10.218 -5.036 1.00 0.00 C ATOM 318 O PHE A 21 2.839 -10.999 -4.156 1.00 0.00 O ATOM 319 CB PHE A 21 5.352 -11.265 -5.762 1.00 0.00 C ATOM 320 CG PHE A 21 6.689 -11.050 -6.411 1.00 0.00 C ATOM 321 CD1 PHE A 21 7.834 -10.913 -5.642 1.00 0.00 C ATOM 322 CD2 PHE A 21 6.802 -10.983 -7.791 1.00 0.00 C ATOM 323 CE1 PHE A 21 9.066 -10.714 -6.236 1.00 0.00 C ATOM 324 CE2 PHE A 21 8.031 -10.784 -8.390 1.00 0.00 C ATOM 325 CZ PHE A 21 9.165 -10.650 -7.612 1.00 0.00 C ATOM 0 H PHE A 21 6.098 -10.037 -3.761 1.00 0.00 H new ATOM 0 HA PHE A 21 4.765 -9.225 -6.095 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.476 -11.924 -4.903 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.695 -11.778 -6.464 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.763 -10.962 -4.565 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.920 -11.088 -8.405 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.950 -10.609 -5.625 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.105 -10.733 -9.466 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.127 -10.496 -8.079 1.00 0.00 H new ATOM 335 N GLY A 22 2.345 -9.548 -5.803 1.00 0.00 N ATOM 336 CA GLY A 22 0.912 -9.709 -5.633 1.00 0.00 C ATOM 337 C GLY A 22 0.332 -8.743 -4.617 1.00 0.00 C ATOM 338 O GLY A 22 -0.778 -8.944 -4.126 1.00 0.00 O ATOM 0 H GLY A 22 2.619 -8.897 -6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.417 -9.561 -6.593 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.700 -10.731 -5.319 1.00 0.00 H new ATOM 342 N TYR A 23 1.083 -7.691 -4.302 1.00 0.00 N ATOM 343 CA TYR A 23 0.633 -6.693 -3.338 1.00 0.00 C ATOM 344 C TYR A 23 1.011 -5.288 -3.797 1.00 0.00 C ATOM 345 O TYR A 23 2.136 -5.052 -4.237 1.00 0.00 O ATOM 346 CB TYR A 23 1.239 -6.974 -1.962 1.00 0.00 C ATOM 347 CG TYR A 23 0.527 -8.070 -1.199 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.907 -9.399 -1.340 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.526 -7.775 -0.343 1.00 0.00 C ATOM 350 CE1 TYR A 23 0.256 -10.403 -0.648 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.181 -8.773 0.352 1.00 0.00 C ATOM 352 CZ TYR A 23 -0.787 -10.085 0.196 1.00 0.00 C ATOM 353 OH TYR A 23 -1.438 -11.082 0.885 1.00 0.00 O ATOM 0 H TYR A 23 2.004 -7.508 -4.700 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.453 -6.753 -3.267 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.286 -7.250 -2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.218 -6.058 -1.371 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.723 -9.651 -2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.838 -6.749 -0.219 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.563 -11.432 -0.768 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.998 -8.527 1.014 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.147 -10.690 1.436 1.00 0.00 H new ATOM 363 N TYR A 24 0.065 -4.358 -3.694 1.00 0.00 N ATOM 364 CA TYR A 24 0.307 -2.979 -4.100 1.00 0.00 C ATOM 365 C TYR A 24 0.305 -2.044 -2.895 1.00 0.00 C ATOM 366 O TYR A 24 0.166 -2.486 -1.753 1.00 0.00 O ATOM 367 CB TYR A 24 -0.746 -2.526 -5.118 1.00 0.00 C ATOM 368 CG TYR A 24 -2.177 -2.700 -4.651 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.653 -2.029 -3.529 1.00 0.00 C ATOM 370 CD2 TYR A 24 -3.054 -3.530 -5.338 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.959 -2.184 -3.105 1.00 0.00 C ATOM 372 CE2 TYR A 24 -4.362 -3.688 -4.920 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.809 -3.014 -3.804 1.00 0.00 C ATOM 374 OH TYR A 24 -6.110 -3.169 -3.385 1.00 0.00 O ATOM 0 H TYR A 24 -0.873 -4.535 -3.334 1.00 0.00 H new ATOM 0 HA TYR A 24 1.291 -2.936 -4.566 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.578 -1.475 -5.354 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.607 -3.087 -6.042 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.991 -1.376 -2.980 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.708 -4.060 -6.213 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.312 -1.658 -2.231 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.031 -4.337 -5.466 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.576 -3.786 -3.987 1.00 0.00 H new ATOM 384 N CYS A 25 0.457 -0.749 -3.157 1.00 0.00 N ATOM 385 CA CYS A 25 0.471 0.252 -2.096 1.00 0.00 C ATOM 386 C CYS A 25 -0.512 1.377 -2.402 1.00 0.00 C ATOM 387 O CYS A 25 -0.267 2.207 -3.278 1.00 0.00 O ATOM 388 CB CYS A 25 1.880 0.822 -1.921 1.00 0.00 C ATOM 389 SG CYS A 25 2.021 2.064 -0.595 1.00 0.00 S ATOM 0 H CYS A 25 0.572 -0.368 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 25 0.167 -0.232 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.568 0.003 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.197 1.273 -2.861 1.00 0.00 H new ATOM 394 N ARG A 26 -1.626 1.398 -1.676 1.00 0.00 N ATOM 395 CA ARG A 26 -2.647 2.421 -1.874 1.00 0.00 C ATOM 396 C ARG A 26 -2.622 3.443 -0.742 1.00 0.00 C ATOM 397 O ARG A 26 -2.472 3.086 0.427 1.00 0.00 O ATOM 398 CB ARG A 26 -4.031 1.776 -1.963 1.00 0.00 C ATOM 399 CG ARG A 26 -4.249 0.975 -3.237 1.00 0.00 C ATOM 400 CD ARG A 26 -4.449 1.880 -4.441 1.00 0.00 C ATOM 401 NE ARG A 26 -5.777 2.493 -4.453 1.00 0.00 N ATOM 402 CZ ARG A 26 -6.058 3.678 -3.912 1.00 0.00 C ATOM 403 NH1 ARG A 26 -5.111 4.385 -3.307 1.00 0.00 N ATOM 404 NH2 ARG A 26 -7.293 4.156 -3.976 1.00 0.00 N ATOM 0 H ARG A 26 -1.844 0.719 -0.946 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.432 2.938 -2.809 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.173 1.121 -1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.790 2.555 -1.899 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.392 0.324 -3.409 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.120 0.330 -3.117 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.689 2.662 -4.437 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.308 1.303 -5.355 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.536 1.981 -4.904 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.159 4.022 -3.254 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.335 5.291 -2.896 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.025 3.617 -4.438 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.511 5.063 -3.563 1.00 0.00 H new ATOM 418 N ARG A 27 -2.771 4.715 -1.097 1.00 0.00 N ATOM 419 CA ARG A 27 -2.767 5.790 -0.112 1.00 0.00 C ATOM 420 C ARG A 27 -4.054 5.781 0.707 1.00 0.00 C ATOM 421 O ARG A 27 -4.954 4.977 0.459 1.00 0.00 O ATOM 422 CB ARG A 27 -2.597 7.144 -0.803 1.00 0.00 C ATOM 423 CG ARG A 27 -3.688 7.452 -1.816 1.00 0.00 C ATOM 424 CD ARG A 27 -3.457 8.793 -2.492 1.00 0.00 C ATOM 425 NE ARG A 27 -2.190 8.829 -3.220 1.00 0.00 N ATOM 426 CZ ARG A 27 -1.836 9.812 -4.045 1.00 0.00 C ATOM 427 NH1 ARG A 27 -2.649 10.841 -4.250 1.00 0.00 N ATOM 428 NH2 ARG A 27 -0.666 9.766 -4.666 1.00 0.00 N ATOM 0 H ARG A 27 -2.896 5.027 -2.060 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.927 5.628 0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.583 7.929 -0.047 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.630 7.167 -1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.720 6.664 -2.569 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.658 7.456 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.277 8.998 -3.181 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.466 9.584 -1.742 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.539 8.055 -3.088 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.550 10.881 -3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.372 11.591 -4.883 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.037 8.978 -4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.394 10.519 -5.298 1.00 0.00 H new ATOM 442 N ASP A 28 -4.136 6.680 1.681 1.00 0.00 N ATOM 443 CA ASP A 28 -5.313 6.777 2.536 1.00 0.00 C ATOM 444 C ASP A 28 -6.508 7.317 1.757 1.00 0.00 C ATOM 445 O ASP A 28 -7.505 6.622 1.568 1.00 0.00 O ATOM 446 CB ASP A 28 -5.025 7.678 3.739 1.00 0.00 C ATOM 447 CG ASP A 28 -4.259 6.958 4.830 1.00 0.00 C ATOM 448 OD1 ASP A 28 -4.690 5.856 5.232 1.00 0.00 O ATOM 449 OD2 ASP A 28 -3.226 7.495 5.285 1.00 0.00 O ATOM 0 H ASP A 28 -3.401 7.353 1.898 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.555 5.775 2.892 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.454 8.546 3.411 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.966 8.050 4.144 1.00 0.00 H new ATOM 454 N PHE A 29 -6.398 8.562 1.307 1.00 0.00 N ATOM 455 CA PHE A 29 -7.468 9.200 0.548 1.00 0.00 C ATOM 456 C PHE A 29 -6.900 10.216 -0.439 1.00 0.00 C ATOM 457 O PHE A 29 -5.754 10.646 -0.308 1.00 0.00 O ATOM 458 CB PHE A 29 -8.456 9.885 1.495 1.00 0.00 C ATOM 459 CG PHE A 29 -7.794 10.630 2.619 1.00 0.00 C ATOM 460 CD1 PHE A 29 -7.364 11.936 2.444 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.603 10.025 3.852 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.754 12.624 3.476 1.00 0.00 C ATOM 463 CE2 PHE A 29 -6.994 10.708 4.888 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.570 12.009 4.700 1.00 0.00 C ATOM 0 H PHE A 29 -5.578 9.150 1.455 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.993 8.428 -0.014 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -9.072 10.579 0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.126 9.134 1.913 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.507 12.422 1.490 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.934 9.008 4.005 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.422 13.641 3.326 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.850 10.225 5.843 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.095 12.545 5.508 1.00 0.00 H new ATOM 474 N PRO A 30 -7.698 10.619 -1.445 1.00 0.00 N ATOM 475 CA PRO A 30 -7.265 11.591 -2.453 1.00 0.00 C ATOM 476 C PRO A 30 -6.595 12.813 -1.832 1.00 0.00 C ATOM 477 O PRO A 30 -7.266 13.743 -1.384 1.00 0.00 O ATOM 478 CB PRO A 30 -8.572 11.986 -3.140 1.00 0.00 C ATOM 479 CG PRO A 30 -9.445 10.788 -2.997 1.00 0.00 C ATOM 480 CD PRO A 30 -9.082 10.161 -1.677 1.00 0.00 C ATOM 0 HA PRO A 30 -6.519 11.175 -3.130 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.019 12.861 -2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.410 12.236 -4.188 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.498 11.069 -3.019 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.285 10.089 -3.818 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.751 10.487 -0.881 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.143 9.074 -1.719 1.00 0.00 H new ATOM 488 N GLY A 31 -5.267 12.800 -1.806 1.00 0.00 N ATOM 489 CA GLY A 31 -4.523 13.909 -1.236 1.00 0.00 C ATOM 490 C GLY A 31 -3.720 13.502 -0.015 1.00 0.00 C ATOM 491 O GLY A 31 -3.448 14.326 0.859 1.00 0.00 O ATOM 0 H GLY A 31 -4.691 12.041 -2.170 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.850 14.317 -1.990 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.216 14.705 -0.963 1.00 0.00 H new ATOM 495 N SER A 32 -3.339 12.230 0.046 1.00 0.00 N ATOM 496 CA SER A 32 -2.562 11.716 1.168 1.00 0.00 C ATOM 497 C SER A 32 -1.123 11.436 0.748 1.00 0.00 C ATOM 498 O SER A 32 -0.808 11.406 -0.441 1.00 0.00 O ATOM 499 CB SER A 32 -3.203 10.440 1.716 1.00 0.00 C ATOM 500 OG SER A 32 -4.107 10.732 2.768 1.00 0.00 O ATOM 0 H SER A 32 -3.556 11.536 -0.669 1.00 0.00 H new ATOM 0 HA SER A 32 -2.553 12.475 1.951 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.729 9.921 0.915 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.426 9.766 2.077 1.00 0.00 H new ATOM 0 HG SER A 32 -4.894 11.189 2.405 1.00 0.00 H new ATOM 506 N ILE A 33 -0.252 11.235 1.731 1.00 0.00 N ATOM 507 CA ILE A 33 1.153 10.960 1.462 1.00 0.00 C ATOM 508 C ILE A 33 1.535 9.546 1.899 1.00 0.00 C ATOM 509 O ILE A 33 2.413 8.921 1.303 1.00 0.00 O ATOM 510 CB ILE A 33 2.068 11.988 2.162 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.541 11.681 1.878 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.799 12.011 3.659 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.478 12.807 2.257 1.00 0.00 C ATOM 0 H ILE A 33 -0.495 11.258 2.721 1.00 0.00 H new ATOM 0 HA ILE A 33 1.295 11.042 0.384 1.00 0.00 H new ATOM 0 HB ILE A 33 1.844 12.977 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.828 10.782 2.423 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.660 11.462 0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.453 12.741 4.135 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.759 12.285 3.838 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.992 11.024 4.078 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.504 12.519 2.028 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.218 13.702 1.693 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.388 13.012 3.324 1.00 0.00 H new ATOM 525 N PHE A 34 0.867 9.043 2.933 1.00 0.00 N ATOM 526 CA PHE A 34 1.135 7.698 3.438 1.00 0.00 C ATOM 527 C PHE A 34 -0.101 6.813 3.320 1.00 0.00 C ATOM 528 O PHE A 34 -1.232 7.299 3.361 1.00 0.00 O ATOM 529 CB PHE A 34 1.601 7.747 4.895 1.00 0.00 C ATOM 530 CG PHE A 34 3.055 8.090 5.055 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.581 9.232 4.476 1.00 0.00 C ATOM 532 CD2 PHE A 34 3.897 7.266 5.785 1.00 0.00 C ATOM 533 CE1 PHE A 34 4.919 9.549 4.622 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.236 7.576 5.934 1.00 0.00 C ATOM 535 CZ PHE A 34 5.747 8.719 5.352 1.00 0.00 C ATOM 0 H PHE A 34 0.137 9.545 3.438 1.00 0.00 H new ATOM 0 HA PHE A 34 1.930 7.269 2.828 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.003 8.482 5.434 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.412 6.779 5.360 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.938 9.884 3.903 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.502 6.371 6.243 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.316 10.444 4.166 1.00 0.00 H new ATOM 0 HE2 PHE A 34 5.881 6.925 6.505 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.793 8.964 5.467 1.00 0.00 H new ATOM 545 N GLY A 35 0.123 5.511 3.174 1.00 0.00 N ATOM 546 CA GLY A 35 -0.979 4.576 3.053 1.00 0.00 C ATOM 547 C GLY A 35 -0.639 3.206 3.605 1.00 0.00 C ATOM 548 O GLY A 35 0.201 3.078 4.496 1.00 0.00 O ATOM 0 H GLY A 35 1.050 5.087 3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.847 4.972 3.580 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.259 4.483 2.004 1.00 0.00 H new ATOM 552 N THR A 36 -1.292 2.177 3.074 1.00 0.00 N ATOM 553 CA THR A 36 -1.054 0.810 3.517 1.00 0.00 C ATOM 554 C THR A 36 -0.903 -0.131 2.327 1.00 0.00 C ATOM 555 O THR A 36 -1.266 0.211 1.201 1.00 0.00 O ATOM 556 CB THR A 36 -2.198 0.335 4.415 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.491 1.303 5.408 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.901 -0.971 5.120 1.00 0.00 C ATOM 0 H THR A 36 -1.990 2.265 2.336 1.00 0.00 H new ATOM 0 HA THR A 36 -0.125 0.798 4.087 1.00 0.00 H new ATOM 0 HB THR A 36 -3.047 0.185 3.748 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.226 0.982 5.971 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.752 -1.251 5.740 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.719 -1.751 4.380 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.018 -0.853 5.748 1.00 0.00 H new ATOM 566 N CYS A 37 -0.361 -1.318 2.583 1.00 0.00 N ATOM 567 CA CYS A 37 -0.158 -2.308 1.533 1.00 0.00 C ATOM 568 C CYS A 37 -1.283 -3.339 1.530 1.00 0.00 C ATOM 569 O CYS A 37 -1.575 -3.957 2.553 1.00 0.00 O ATOM 570 CB CYS A 37 1.191 -3.008 1.718 1.00 0.00 C ATOM 571 SG CYS A 37 1.686 -4.053 0.311 1.00 0.00 S ATOM 0 H CYS A 37 -0.055 -1.617 3.509 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.163 -1.790 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.960 -2.253 1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.149 -3.623 2.617 1.00 0.00 H new ATOM 576 N SER A 38 -1.911 -3.519 0.372 1.00 0.00 N ATOM 577 CA SER A 38 -3.004 -4.475 0.235 1.00 0.00 C ATOM 578 C SER A 38 -2.782 -5.387 -0.968 1.00 0.00 C ATOM 579 O SER A 38 -2.098 -5.016 -1.922 1.00 0.00 O ATOM 580 CB SER A 38 -4.338 -3.740 0.093 1.00 0.00 C ATOM 581 OG SER A 38 -4.821 -3.312 1.354 1.00 0.00 O ATOM 0 H SER A 38 -1.682 -3.015 -0.485 1.00 0.00 H new ATOM 0 HA SER A 38 -3.030 -5.090 1.135 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.214 -2.879 -0.564 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.070 -4.397 -0.377 1.00 0.00 H new ATOM 0 HG SER A 38 -5.674 -2.844 1.236 1.00 0.00 H new ATOM 587 N ARG A 39 -3.364 -6.581 -0.916 1.00 0.00 N ATOM 588 CA ARG A 39 -3.229 -7.546 -2.001 1.00 0.00 C ATOM 589 C ARG A 39 -3.867 -7.018 -3.281 1.00 0.00 C ATOM 590 O ARG A 39 -4.762 -6.174 -3.239 1.00 0.00 O ATOM 591 CB ARG A 39 -3.869 -8.880 -1.610 1.00 0.00 C ATOM 592 CG ARG A 39 -5.321 -8.753 -1.175 1.00 0.00 C ATOM 593 CD ARG A 39 -5.489 -9.046 0.308 1.00 0.00 C ATOM 594 NE ARG A 39 -6.643 -8.353 0.874 1.00 0.00 N ATOM 595 CZ ARG A 39 -7.907 -8.662 0.591 1.00 0.00 C ATOM 596 NH1 ARG A 39 -8.182 -9.651 -0.251 1.00 0.00 N ATOM 597 NH2 ARG A 39 -8.898 -7.982 1.151 1.00 0.00 N ATOM 0 H ARG A 39 -3.934 -6.903 -0.134 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.166 -7.702 -2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.810 -9.564 -2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.293 -9.326 -0.799 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.679 -7.746 -1.390 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.937 -9.441 -1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.603 -10.120 0.455 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.587 -8.745 0.842 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.471 -7.587 1.525 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.424 -10.178 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.152 -9.884 -0.465 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.692 -7.222 1.799 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.866 -8.219 0.934 1.00 0.00 H new ATOM 611 N ARG A 40 -3.399 -7.521 -4.419 1.00 0.00 N ATOM 612 CA ARG A 40 -3.923 -7.101 -5.712 1.00 0.00 C ATOM 613 C ARG A 40 -5.097 -7.979 -6.137 1.00 0.00 C ATOM 614 O ARG A 40 -4.997 -8.750 -7.091 1.00 0.00 O ATOM 615 CB ARG A 40 -2.820 -7.149 -6.772 1.00 0.00 C ATOM 616 CG ARG A 40 -3.100 -6.271 -7.982 1.00 0.00 C ATOM 617 CD ARG A 40 -2.662 -6.943 -9.275 1.00 0.00 C ATOM 618 NE ARG A 40 -1.599 -6.197 -9.945 1.00 0.00 N ATOM 619 CZ ARG A 40 -0.997 -6.607 -11.060 1.00 0.00 C ATOM 620 NH1 ARG A 40 -1.349 -7.753 -11.630 1.00 0.00 N ATOM 621 NH2 ARG A 40 -0.040 -5.868 -11.605 1.00 0.00 N ATOM 0 H ARG A 40 -2.658 -8.220 -4.471 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.280 -6.075 -5.616 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.878 -6.839 -6.319 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.691 -8.179 -7.103 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.166 -6.047 -8.031 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.579 -5.320 -7.871 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.316 -7.954 -9.059 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.518 -7.035 -9.944 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.301 -5.312 -9.535 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.084 -8.325 -11.214 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.884 -8.062 -12.484 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.234 -4.987 -11.170 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.422 -6.181 -12.459 1.00 0.00 H new ATOM 635 N ASN A 41 -6.210 -7.856 -5.420 1.00 0.00 N ATOM 636 CA ASN A 41 -7.404 -8.637 -5.720 1.00 0.00 C ATOM 637 C ASN A 41 -8.382 -7.832 -6.571 1.00 0.00 C ATOM 638 O ASN A 41 -8.172 -6.644 -6.818 1.00 0.00 O ATOM 639 CB ASN A 41 -8.084 -9.087 -4.424 1.00 0.00 C ATOM 640 CG ASN A 41 -7.877 -10.562 -4.145 1.00 0.00 C ATOM 641 OD1 ASN A 41 -7.061 -10.938 -3.304 1.00 0.00 O ATOM 642 ND2 ASN A 41 -8.620 -11.408 -4.851 1.00 0.00 N ATOM 0 H ASN A 41 -6.309 -7.222 -4.627 1.00 0.00 H new ATOM 0 HA ASN A 41 -7.100 -9.517 -6.286 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.693 -8.504 -3.590 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -9.152 -8.878 -4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.526 -12.413 -4.706 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.284 -11.052 -5.538 1.00 0.00 H new ATOM 649 N PHE A 42 -9.449 -8.487 -7.016 1.00 0.00 N ATOM 650 CA PHE A 42 -10.459 -7.833 -7.838 1.00 0.00 C ATOM 651 C PHE A 42 -11.589 -7.280 -6.976 1.00 0.00 C ATOM 652 O PHE A 42 -12.508 -6.648 -7.540 1.00 0.00 O ATOM 653 CB PHE A 42 -11.022 -8.814 -8.869 1.00 0.00 C ATOM 654 CG PHE A 42 -11.516 -10.099 -8.267 1.00 0.00 C ATOM 655 CD1 PHE A 42 -12.801 -10.190 -7.757 1.00 0.00 C ATOM 656 CD2 PHE A 42 -10.696 -11.214 -8.213 1.00 0.00 C ATOM 657 CE1 PHE A 42 -13.259 -11.370 -7.203 1.00 0.00 C ATOM 658 CE2 PHE A 42 -11.149 -12.397 -7.661 1.00 0.00 C ATOM 659 CZ PHE A 42 -12.431 -12.476 -7.155 1.00 0.00 C ATOM 660 OXT PHE A 42 -11.546 -7.481 -5.744 1.00 0.00 O ATOM 0 H PHE A 42 -9.636 -9.470 -6.821 1.00 0.00 H new ATOM 0 HA PHE A 42 -9.984 -7.002 -8.359 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -11.841 -8.335 -9.405 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -10.249 -9.040 -9.604 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -13.452 -9.329 -7.793 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -9.692 -11.158 -8.607 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -14.262 -11.428 -6.808 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -10.500 -13.260 -7.625 1.00 0.00 H new ATOM 0 HZ PHE A 42 -12.786 -13.400 -6.723 1.00 0.00 H new TER 670 PHE A 42