USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 CYS N :NH3+ -153:sc= 1.38 (180deg=-0.367) USER MOD Single : A 3 SER OG : rot 180:sc= 0.00172 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 90:sc= -2.22! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.912 1.403 -4.530 1.00 0.00 N ATOM 2 CA CYS A 1 -11.206 2.708 -4.560 1.00 0.00 C ATOM 3 C CYS A 1 -9.794 2.548 -5.145 1.00 0.00 C ATOM 4 O CYS A 1 -9.542 2.983 -6.273 1.00 0.00 O ATOM 5 CB CYS A 1 -11.167 3.321 -3.149 1.00 0.00 C ATOM 6 SG CYS A 1 -10.393 2.260 -1.880 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.938 1.562 -4.582 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.609 0.826 -5.341 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.684 0.905 -3.646 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.753 3.391 -5.210 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -10.626 4.266 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -12.186 3.551 -2.839 1.00 0.00 H new ATOM 13 N VAL A 2 -8.883 1.927 -4.380 1.00 0.00 N ATOM 14 CA VAL A 2 -7.511 1.684 -4.826 1.00 0.00 C ATOM 15 C VAL A 2 -7.152 0.223 -4.523 1.00 0.00 C ATOM 16 O VAL A 2 -6.574 -0.090 -3.477 1.00 0.00 O ATOM 17 CB VAL A 2 -6.474 2.654 -4.164 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.118 2.568 -4.861 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.965 4.100 -4.173 1.00 0.00 C ATOM 0 H VAL A 2 -9.080 1.582 -3.440 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.462 1.877 -5.898 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.362 2.336 -3.127 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.418 3.252 -4.381 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.737 1.549 -4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.230 2.841 -5.910 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.218 4.741 -3.705 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.127 4.423 -5.201 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.901 4.170 -3.619 1.00 0.00 H new ATOM 29 N SER A 3 -7.531 -0.660 -5.449 1.00 0.00 N ATOM 30 CA SER A 3 -7.286 -2.100 -5.316 1.00 0.00 C ATOM 31 C SER A 3 -5.870 -2.502 -5.745 1.00 0.00 C ATOM 32 O SER A 3 -5.277 -3.403 -5.146 1.00 0.00 O ATOM 33 CB SER A 3 -8.316 -2.885 -6.132 1.00 0.00 C ATOM 34 OG SER A 3 -8.341 -2.452 -7.482 1.00 0.00 O ATOM 0 H SER A 3 -8.014 -0.400 -6.309 1.00 0.00 H new ATOM 0 HA SER A 3 -7.384 -2.342 -4.258 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.080 -3.948 -6.093 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.305 -2.761 -5.690 1.00 0.00 H new ATOM 0 HG SER A 3 -9.006 -2.972 -7.980 1.00 0.00 H new ATOM 40 N SER A 4 -5.340 -1.839 -6.781 1.00 0.00 N ATOM 41 CA SER A 4 -3.998 -2.141 -7.287 1.00 0.00 C ATOM 42 C SER A 4 -3.175 -0.872 -7.485 1.00 0.00 C ATOM 43 O SER A 4 -3.664 0.114 -8.046 1.00 0.00 O ATOM 44 CB SER A 4 -4.087 -2.917 -8.605 1.00 0.00 C ATOM 45 OG SER A 4 -4.899 -2.238 -9.549 1.00 0.00 O ATOM 0 H SER A 4 -5.820 -1.092 -7.283 1.00 0.00 H new ATOM 0 HA SER A 4 -3.495 -2.756 -6.541 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.087 -3.056 -9.016 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.496 -3.910 -8.418 1.00 0.00 H new ATOM 0 HG SER A 4 -4.936 -2.755 -10.381 1.00 0.00 H new ATOM 51 N GLY A 5 -1.923 -0.916 -7.018 1.00 0.00 N ATOM 52 CA GLY A 5 -1.019 0.219 -7.147 1.00 0.00 C ATOM 53 C GLY A 5 -0.415 0.645 -5.823 1.00 0.00 C ATOM 54 O GLY A 5 -0.605 -0.026 -4.803 1.00 0.00 O ATOM 0 H GLY A 5 -1.518 -1.726 -6.549 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.218 -0.038 -7.840 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.559 1.060 -7.582 1.00 0.00 H new ATOM 58 N ILE A 6 0.317 1.765 -5.845 1.00 0.00 N ATOM 59 CA ILE A 6 0.960 2.305 -4.643 1.00 0.00 C ATOM 60 C ILE A 6 0.051 3.335 -3.973 1.00 0.00 C ATOM 61 O ILE A 6 -0.661 4.084 -4.648 1.00 0.00 O ATOM 62 CB ILE A 6 2.358 2.944 -4.965 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.339 1.902 -5.575 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.985 3.620 -3.730 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.604 0.659 -4.725 1.00 0.00 C ATOM 0 H ILE A 6 0.479 2.317 -6.687 1.00 0.00 H new ATOM 0 HA ILE A 6 1.127 1.473 -3.958 1.00 0.00 H new ATOM 0 HB ILE A 6 2.179 3.719 -5.711 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.945 1.582 -6.540 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.291 2.397 -5.768 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.950 4.048 -4.000 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.325 4.411 -3.374 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.124 2.880 -2.942 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.301 0.003 -5.247 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.033 0.957 -3.769 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.667 0.130 -4.553 1.00 0.00 H new ATOM 77 N VAL A 7 0.095 3.351 -2.643 1.00 0.00 N ATOM 78 CA VAL A 7 -0.708 4.280 -1.849 1.00 0.00 C ATOM 79 C VAL A 7 0.141 4.987 -0.796 1.00 0.00 C ATOM 80 O VAL A 7 1.021 4.377 -0.183 1.00 0.00 O ATOM 81 CB VAL A 7 -1.923 3.591 -1.156 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.006 3.274 -2.174 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.525 2.321 -0.392 1.00 0.00 C ATOM 0 H VAL A 7 0.682 2.727 -2.089 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.098 5.013 -2.555 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.311 4.298 -0.423 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.847 2.793 -1.673 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.344 4.197 -2.645 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.605 2.604 -2.935 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.409 1.883 0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.084 1.603 -1.084 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.799 2.574 0.381 1.00 0.00 H new ATOM 93 N ASP A 8 -0.129 6.276 -0.605 1.00 0.00 N ATOM 94 CA ASP A 8 0.575 7.085 0.392 1.00 0.00 C ATOM 95 C ASP A 8 -0.229 7.109 1.699 1.00 0.00 C ATOM 96 O ASP A 8 0.048 7.899 2.611 1.00 0.00 O ATOM 97 CB ASP A 8 0.793 8.511 -0.135 1.00 0.00 C ATOM 98 CG ASP A 8 1.813 8.570 -1.257 1.00 0.00 C ATOM 99 OD1 ASP A 8 1.412 8.441 -2.433 1.00 0.00 O ATOM 100 OD2 ASP A 8 3.014 8.746 -0.960 1.00 0.00 O ATOM 0 H ASP A 8 -0.836 6.788 -1.132 1.00 0.00 H new ATOM 0 HA ASP A 8 1.551 6.642 0.587 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.156 8.912 -0.491 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.122 9.151 0.684 1.00 0.00 H new ATOM 105 N ALA A 9 -1.216 6.204 1.771 1.00 0.00 N ATOM 106 CA ALA A 9 -2.105 6.087 2.928 1.00 0.00 C ATOM 107 C ALA A 9 -2.328 4.610 3.311 1.00 0.00 C ATOM 108 O ALA A 9 -1.528 3.743 2.946 1.00 0.00 O ATOM 109 CB ALA A 9 -3.429 6.789 2.622 1.00 0.00 C ATOM 0 H ALA A 9 -1.417 5.535 1.028 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.639 6.571 3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.093 6.704 3.482 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.242 7.842 2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.896 6.322 1.755 1.00 0.00 H new ATOM 115 N CYS A 10 -3.423 4.340 4.050 1.00 0.00 N ATOM 116 CA CYS A 10 -3.780 2.990 4.513 1.00 0.00 C ATOM 117 C CYS A 10 -5.275 2.933 4.825 1.00 0.00 C ATOM 118 O CYS A 10 -5.937 1.926 4.557 1.00 0.00 O ATOM 119 CB CYS A 10 -2.969 2.598 5.761 1.00 0.00 C ATOM 120 SG CYS A 10 -3.304 0.915 6.382 1.00 0.00 S ATOM 0 H CYS A 10 -4.086 5.058 4.342 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.544 2.281 3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.907 2.682 5.530 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.180 3.314 6.556 1.00 0.00 H new ATOM 125 N SER A 11 -5.791 4.033 5.397 1.00 0.00 N ATOM 126 CA SER A 11 -7.209 4.156 5.746 1.00 0.00 C ATOM 127 C SER A 11 -8.028 4.657 4.552 1.00 0.00 C ATOM 128 O SER A 11 -9.251 4.496 4.520 1.00 0.00 O ATOM 129 CB SER A 11 -7.383 5.108 6.932 1.00 0.00 C ATOM 130 OG SER A 11 -6.683 4.637 8.071 1.00 0.00 O ATOM 0 H SER A 11 -5.236 4.857 5.628 1.00 0.00 H new ATOM 0 HA SER A 11 -7.574 3.167 6.023 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.020 6.100 6.663 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.442 5.210 7.168 1.00 0.00 H new ATOM 0 HG SER A 11 -6.808 5.263 8.814 1.00 0.00 H new ATOM 136 N GLU A 12 -7.334 5.264 3.574 1.00 0.00 N ATOM 137 CA GLU A 12 -7.968 5.781 2.354 1.00 0.00 C ATOM 138 C GLU A 12 -8.155 4.662 1.325 1.00 0.00 C ATOM 139 O GLU A 12 -9.092 4.701 0.522 1.00 0.00 O ATOM 140 CB GLU A 12 -7.137 6.915 1.746 1.00 0.00 C ATOM 141 CG GLU A 12 -7.182 8.210 2.546 1.00 0.00 C ATOM 142 CD GLU A 12 -6.351 9.312 1.917 1.00 0.00 C ATOM 143 OE1 GLU A 12 -5.152 9.417 2.254 1.00 0.00 O ATOM 144 OE2 GLU A 12 -6.898 10.069 1.089 1.00 0.00 O ATOM 0 H GLU A 12 -6.325 5.408 3.608 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.947 6.174 2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.101 6.588 1.661 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.493 7.111 0.735 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.216 8.544 2.632 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.822 8.021 3.557 1.00 0.00 H new ATOM 151 N CYS A 13 -7.249 3.667 1.362 1.00 0.00 N ATOM 152 CA CYS A 13 -7.313 2.507 0.457 1.00 0.00 C ATOM 153 C CYS A 13 -8.419 1.542 0.907 1.00 0.00 C ATOM 154 O CYS A 13 -8.878 1.607 2.052 1.00 0.00 O ATOM 155 CB CYS A 13 -5.956 1.783 0.422 1.00 0.00 C ATOM 156 SG CYS A 13 -5.903 0.340 -0.697 1.00 0.00 S ATOM 0 H CYS A 13 -6.463 3.645 2.011 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.546 2.861 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.187 2.493 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.706 1.455 1.431 1.00 0.00 H new ATOM 161 N CYS A 14 -8.836 0.653 -0.001 1.00 0.00 N ATOM 162 CA CYS A 14 -9.898 -0.320 0.283 1.00 0.00 C ATOM 163 C CYS A 14 -9.344 -1.592 0.956 1.00 0.00 C ATOM 164 O CYS A 14 -9.937 -2.675 0.863 1.00 0.00 O ATOM 165 CB CYS A 14 -10.642 -0.656 -1.017 1.00 0.00 C ATOM 166 SG CYS A 14 -11.684 0.705 -1.650 1.00 0.00 S ATOM 0 H CYS A 14 -8.452 0.587 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.598 0.126 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.913 -0.927 -1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.269 -1.532 -0.849 1.00 0.00 H new ATOM 171 N GLU A 15 -8.213 -1.432 1.654 1.00 0.00 N ATOM 172 CA GLU A 15 -7.560 -2.530 2.364 1.00 0.00 C ATOM 173 C GLU A 15 -7.629 -2.307 3.890 1.00 0.00 C ATOM 174 O GLU A 15 -6.742 -1.661 4.463 1.00 0.00 O ATOM 175 CB GLU A 15 -6.103 -2.666 1.897 1.00 0.00 C ATOM 176 CG GLU A 15 -5.935 -3.538 0.661 1.00 0.00 C ATOM 177 CD GLU A 15 -5.819 -5.014 0.995 1.00 0.00 C ATOM 178 OE1 GLU A 15 -4.701 -5.560 0.891 1.00 0.00 O ATOM 179 OE2 GLU A 15 -6.846 -5.621 1.364 1.00 0.00 O ATOM 0 H GLU A 15 -7.729 -0.539 1.740 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.085 -3.457 2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.704 -1.674 1.687 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.508 -3.084 2.709 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.785 -3.386 -0.004 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.045 -3.222 0.117 1.00 0.00 H new ATOM 186 N PRO A 16 -8.700 -2.816 4.582 1.00 0.00 N ATOM 187 CA PRO A 16 -8.854 -2.660 6.042 1.00 0.00 C ATOM 188 C PRO A 16 -7.921 -3.579 6.838 1.00 0.00 C ATOM 189 O PRO A 16 -7.939 -4.803 6.666 1.00 0.00 O ATOM 190 CB PRO A 16 -10.325 -3.035 6.305 1.00 0.00 C ATOM 191 CG PRO A 16 -10.960 -3.200 4.963 1.00 0.00 C ATOM 192 CD PRO A 16 -9.852 -3.548 4.014 1.00 0.00 C ATOM 0 HA PRO A 16 -8.597 -1.650 6.360 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.394 -3.956 6.884 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.828 -2.258 6.881 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.715 -3.986 4.984 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.462 -2.283 4.655 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.672 -4.622 3.978 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.074 -3.227 2.996 1.00 0.00 H new ATOM 200 N ASP A 17 -7.092 -2.964 7.709 1.00 0.00 N ATOM 201 CA ASP A 17 -6.117 -3.681 8.573 1.00 0.00 C ATOM 202 C ASP A 17 -5.116 -4.537 7.763 1.00 0.00 C ATOM 203 O ASP A 17 -4.494 -5.462 8.303 1.00 0.00 O ATOM 204 CB ASP A 17 -6.846 -4.550 9.620 1.00 0.00 C ATOM 205 CG ASP A 17 -7.574 -3.720 10.663 1.00 0.00 C ATOM 206 OD1 ASP A 17 -8.759 -3.395 10.440 1.00 0.00 O ATOM 207 OD2 ASP A 17 -6.959 -3.398 11.700 1.00 0.00 O ATOM 0 H ASP A 17 -7.077 -1.952 7.836 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.537 -2.915 9.088 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.561 -5.199 9.114 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.123 -5.198 10.116 1.00 0.00 H new ATOM 212 N LYS A 18 -4.952 -4.203 6.475 1.00 0.00 N ATOM 213 CA LYS A 18 -4.039 -4.927 5.587 1.00 0.00 C ATOM 214 C LYS A 18 -3.268 -3.954 4.692 1.00 0.00 C ATOM 215 O LYS A 18 -3.675 -3.658 3.560 1.00 0.00 O ATOM 216 CB LYS A 18 -4.807 -5.960 4.736 1.00 0.00 C ATOM 217 CG LYS A 18 -5.310 -7.171 5.520 1.00 0.00 C ATOM 218 CD LYS A 18 -4.247 -8.260 5.633 1.00 0.00 C ATOM 219 CE LYS A 18 -4.752 -9.464 6.415 1.00 0.00 C ATOM 220 NZ LYS A 18 -5.731 -10.272 5.636 1.00 0.00 N ATOM 0 H LYS A 18 -5.444 -3.431 6.025 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.319 -5.464 6.205 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.658 -5.466 4.267 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.157 -6.306 3.932 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.614 -6.856 6.518 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.195 -7.578 5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.943 -8.576 4.635 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.362 -7.854 6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.907 -10.093 6.696 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.218 -9.125 7.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.047 -11.081 6.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.550 -9.681 5.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.280 -10.619 4.766 1.00 0.00 H new ATOM 234 N CYS A 19 -2.160 -3.439 5.229 1.00 0.00 N ATOM 235 CA CYS A 19 -1.299 -2.502 4.506 1.00 0.00 C ATOM 236 C CYS A 19 0.156 -2.964 4.545 1.00 0.00 C ATOM 237 O CYS A 19 0.731 -3.145 5.624 1.00 0.00 O ATOM 238 CB CYS A 19 -1.421 -1.092 5.096 1.00 0.00 C ATOM 239 SG CYS A 19 -3.018 -0.278 4.763 1.00 0.00 S ATOM 0 H CYS A 19 -1.836 -3.658 6.171 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.626 -2.475 3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.272 -1.147 6.174 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.619 -0.472 4.695 1.00 0.00 H new ATOM 244 N ILE A 20 0.738 -3.159 3.357 1.00 0.00 N ATOM 245 CA ILE A 20 2.133 -3.599 3.228 1.00 0.00 C ATOM 246 C ILE A 20 3.034 -2.392 2.936 1.00 0.00 C ATOM 247 O ILE A 20 2.574 -1.384 2.390 1.00 0.00 O ATOM 248 CB ILE A 20 2.318 -4.682 2.111 1.00 0.00 C ATOM 249 CG1 ILE A 20 1.166 -5.703 2.116 1.00 0.00 C ATOM 250 CG2 ILE A 20 3.644 -5.426 2.279 1.00 0.00 C ATOM 251 CD1 ILE A 20 0.032 -5.351 1.174 1.00 0.00 C ATOM 0 H ILE A 20 0.262 -3.018 2.466 1.00 0.00 H new ATOM 0 HA ILE A 20 2.417 -4.058 4.175 1.00 0.00 H new ATOM 0 HB ILE A 20 2.318 -4.153 1.158 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.560 -6.683 1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.772 -5.787 3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.745 -6.171 1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.469 -4.717 2.217 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.663 -5.921 3.250 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.741 -6.117 1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.390 -4.387 1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.411 -5.296 0.153 1.00 0.00 H new ATOM 263 N ILE A 21 4.312 -2.511 3.302 1.00 0.00 N ATOM 264 CA ILE A 21 5.285 -1.432 3.100 1.00 0.00 C ATOM 265 C ILE A 21 6.232 -1.768 1.940 1.00 0.00 C ATOM 266 O ILE A 21 7.095 -2.641 2.064 1.00 0.00 O ATOM 267 CB ILE A 21 6.116 -1.130 4.394 1.00 0.00 C ATOM 268 CG1 ILE A 21 5.229 -1.126 5.651 1.00 0.00 C ATOM 269 CG2 ILE A 21 6.837 0.213 4.283 1.00 0.00 C ATOM 270 CD1 ILE A 21 5.163 -2.465 6.358 1.00 0.00 C ATOM 0 H ILE A 21 4.699 -3.346 3.741 1.00 0.00 H new ATOM 0 HA ILE A 21 4.715 -0.535 2.856 1.00 0.00 H new ATOM 0 HB ILE A 21 6.852 -1.928 4.488 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.605 -0.376 6.347 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.220 -0.823 5.371 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.406 0.397 5.194 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.515 0.192 3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 21 6.105 1.009 4.145 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.519 -2.383 7.234 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.758 -3.215 5.679 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.164 -2.761 6.670 1.00 0.00 H new ATOM 282 N MET A 22 6.042 -1.045 0.813 1.00 0.00 N ATOM 283 CA MET A 22 6.838 -1.168 -0.444 1.00 0.00 C ATOM 284 C MET A 22 7.062 -2.618 -0.929 1.00 0.00 C ATOM 285 O MET A 22 7.330 -3.522 -0.134 1.00 0.00 O ATOM 286 CB MET A 22 8.197 -0.413 -0.347 1.00 0.00 C ATOM 287 CG MET A 22 9.166 -0.894 0.741 1.00 0.00 C ATOM 288 SD MET A 22 10.013 -2.425 0.304 1.00 0.00 S ATOM 289 CE MET A 22 11.022 -2.681 1.762 1.00 0.00 C ATOM 0 H MET A 22 5.311 -0.337 0.744 1.00 0.00 H new ATOM 0 HA MET A 22 6.216 -0.691 -1.202 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.700 -0.489 -1.311 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.990 0.644 -0.178 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.907 -0.117 0.930 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.616 -1.042 1.670 1.00 0.00 H new ATOM 0 HE1 MET A 22 11.607 -3.593 1.644 1.00 0.00 H new ATOM 0 HE2 MET A 22 11.694 -1.833 1.893 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.379 -2.773 2.638 1.00 0.00 H new ATOM 299 N LEU A 23 6.961 -2.814 -2.252 1.00 0.00 N ATOM 300 CA LEU A 23 7.178 -4.131 -2.861 1.00 0.00 C ATOM 301 C LEU A 23 7.957 -4.019 -4.191 1.00 0.00 C ATOM 302 O LEU A 23 9.032 -4.617 -4.298 1.00 0.00 O ATOM 303 CB LEU A 23 5.844 -4.898 -3.063 1.00 0.00 C ATOM 304 CG LEU A 23 5.784 -5.838 -4.284 1.00 0.00 C ATOM 305 CD1 LEU A 23 6.272 -7.233 -3.918 1.00 0.00 C ATOM 306 CD2 LEU A 23 4.370 -5.895 -4.846 1.00 0.00 C ATOM 0 H LEU A 23 6.731 -2.077 -2.918 1.00 0.00 H new ATOM 0 HA LEU A 23 7.787 -4.707 -2.164 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.646 -5.486 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.038 -4.169 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 23 6.445 -5.439 -5.054 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.220 -7.878 -4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.303 -7.178 -3.568 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.642 -7.643 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.347 -6.563 -5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.689 -6.266 -4.080 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.060 -4.896 -5.154 1.00 0.00 H new ATOM 318 N PRO A 24 7.458 -3.267 -5.231 1.00 0.00 N ATOM 319 CA PRO A 24 8.151 -3.181 -6.516 1.00 0.00 C ATOM 320 C PRO A 24 9.195 -2.056 -6.579 1.00 0.00 C ATOM 321 O PRO A 24 9.611 -1.629 -7.663 1.00 0.00 O ATOM 322 CB PRO A 24 7.006 -2.931 -7.516 1.00 0.00 C ATOM 323 CG PRO A 24 5.788 -2.574 -6.705 1.00 0.00 C ATOM 324 CD PRO A 24 6.229 -2.445 -5.269 1.00 0.00 C ATOM 0 HA PRO A 24 8.730 -4.082 -6.719 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.262 -2.125 -8.203 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.821 -3.819 -8.121 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.351 -1.640 -7.058 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.021 -3.342 -6.804 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.427 -1.408 -4.998 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.472 -2.816 -4.578 1.00 0.00 H new ATOM 332 N THR A 25 9.620 -1.607 -5.400 1.00 0.00 N ATOM 333 CA THR A 25 10.603 -0.521 -5.269 1.00 0.00 C ATOM 334 C THR A 25 11.485 -0.718 -4.031 1.00 0.00 C ATOM 335 O THR A 25 11.157 -1.519 -3.150 1.00 0.00 O ATOM 336 CB THR A 25 9.917 0.865 -5.186 1.00 0.00 C ATOM 337 OG1 THR A 25 8.856 0.833 -4.225 1.00 0.00 O ATOM 338 CG2 THR A 25 9.370 1.300 -6.542 1.00 0.00 C ATOM 0 H THR A 25 9.297 -1.981 -4.508 1.00 0.00 H new ATOM 0 HA THR A 25 11.224 -0.553 -6.164 1.00 0.00 H new ATOM 0 HB THR A 25 10.670 1.590 -4.875 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.206 1.077 -3.343 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.895 2.277 -6.447 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.187 1.362 -7.261 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.636 0.572 -6.889 1.00 0.00 H new ATOM 346 N TRP A 26 12.606 0.020 -3.975 1.00 0.00 N ATOM 347 CA TRP A 26 13.559 -0.073 -2.851 1.00 0.00 C ATOM 348 C TRP A 26 13.192 0.833 -1.645 1.00 0.00 C ATOM 349 O TRP A 26 13.302 0.363 -0.509 1.00 0.00 O ATOM 350 CB TRP A 26 15.008 0.213 -3.319 1.00 0.00 C ATOM 351 CG TRP A 26 15.124 1.237 -4.419 1.00 0.00 C ATOM 352 CD1 TRP A 26 14.676 1.103 -5.701 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.727 2.538 -4.340 1.00 0.00 C ATOM 354 NE1 TRP A 26 14.924 2.241 -6.410 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.582 3.136 -5.606 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.368 3.262 -3.325 1.00 0.00 C ATOM 357 CZ2 TRP A 26 16.052 4.417 -5.886 1.00 0.00 C ATOM 358 CZ3 TRP A 26 16.835 4.532 -3.605 1.00 0.00 C ATOM 359 CH2 TRP A 26 16.675 5.099 -4.876 1.00 0.00 C ATOM 0 H TRP A 26 12.877 0.689 -4.695 1.00 0.00 H new ATOM 0 HA TRP A 26 13.493 -1.102 -2.497 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.592 0.552 -2.463 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.456 -0.720 -3.661 1.00 0.00 H new ATOM 0 HD1 TRP A 26 14.194 0.222 -6.097 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.662 2.401 -7.383 1.00 0.00 H new ATOM 0 HE3 TRP A 26 16.495 2.835 -2.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 15.929 4.856 -6.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.332 5.097 -2.831 1.00 0.00 H new ATOM 0 HH2 TRP A 26 17.051 6.094 -5.063 1.00 0.00 H new ATOM 370 N PRO A 27 12.753 2.129 -1.830 1.00 0.00 N ATOM 371 CA PRO A 27 12.404 3.016 -0.694 1.00 0.00 C ATOM 372 C PRO A 27 11.053 2.644 -0.042 1.00 0.00 C ATOM 373 O PRO A 27 10.304 1.848 -0.617 1.00 0.00 O ATOM 374 CB PRO A 27 12.326 4.417 -1.334 1.00 0.00 C ATOM 375 CG PRO A 27 12.872 4.264 -2.714 1.00 0.00 C ATOM 376 CD PRO A 27 12.567 2.852 -3.104 1.00 0.00 C ATOM 0 HA PRO A 27 13.135 2.942 0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 27 11.298 4.779 -1.358 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.906 5.141 -0.762 1.00 0.00 H new ATOM 0 HG2 PRO A 27 12.408 4.971 -3.401 1.00 0.00 H new ATOM 0 HG3 PRO A 27 13.945 4.455 -2.736 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.552 2.746 -3.488 1.00 0.00 H new ATOM 0 HD3 PRO A 27 13.241 2.489 -3.880 1.00 0.00 H new ATOM 384 N PRO A 28 10.708 3.206 1.168 1.00 0.00 N ATOM 385 CA PRO A 28 9.435 2.893 1.860 1.00 0.00 C ATOM 386 C PRO A 28 8.193 3.379 1.102 1.00 0.00 C ATOM 387 O PRO A 28 8.070 4.566 0.779 1.00 0.00 O ATOM 388 CB PRO A 28 9.553 3.625 3.208 1.00 0.00 C ATOM 389 CG PRO A 28 10.996 3.960 3.357 1.00 0.00 C ATOM 390 CD PRO A 28 11.514 4.164 1.965 1.00 0.00 C ATOM 0 HA PRO A 28 9.300 1.815 1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.938 4.525 3.220 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.210 2.994 4.028 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.129 4.859 3.959 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.534 3.157 3.861 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.372 5.191 1.627 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.581 3.950 1.895 1.00 0.00 H new ATOM 398 N ARG A 29 7.287 2.433 0.819 1.00 0.00 N ATOM 399 CA ARG A 29 6.031 2.714 0.107 1.00 0.00 C ATOM 400 C ARG A 29 4.903 1.827 0.666 1.00 0.00 C ATOM 401 O ARG A 29 4.999 1.345 1.799 1.00 0.00 O ATOM 402 CB ARG A 29 6.204 2.511 -1.418 1.00 0.00 C ATOM 403 CG ARG A 29 7.046 3.585 -2.091 1.00 0.00 C ATOM 404 CD ARG A 29 7.140 3.361 -3.592 1.00 0.00 C ATOM 405 NE ARG A 29 7.937 4.400 -4.255 1.00 0.00 N ATOM 406 CZ ARG A 29 8.012 4.576 -5.582 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.340 3.787 -6.420 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.765 5.550 -6.072 1.00 0.00 N ATOM 0 H ARG A 29 7.403 1.453 1.076 1.00 0.00 H new ATOM 0 HA ARG A 29 5.760 3.758 0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.663 1.539 -1.595 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.220 2.489 -1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.612 4.565 -1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.047 3.588 -1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.584 2.385 -3.786 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.137 3.345 -4.020 1.00 0.00 H new ATOM 0 HE ARG A 29 8.473 5.035 -3.663 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.757 3.034 -6.055 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.409 3.936 -7.427 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.283 6.161 -5.441 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.826 5.689 -7.081 1.00 0.00 H new ATOM 422 N TYR A 30 3.838 1.619 -0.127 1.00 0.00 N ATOM 423 CA TYR A 30 2.684 0.804 0.290 1.00 0.00 C ATOM 424 C TYR A 30 2.042 0.116 -0.913 1.00 0.00 C ATOM 425 O TYR A 30 2.134 0.611 -2.040 1.00 0.00 O ATOM 426 CB TYR A 30 1.624 1.663 0.998 1.00 0.00 C ATOM 427 CG TYR A 30 2.044 2.176 2.359 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.869 1.401 3.499 1.00 0.00 C ATOM 429 CD2 TYR A 30 2.607 3.437 2.503 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.244 1.868 4.743 1.00 0.00 C ATOM 431 CE2 TYR A 30 2.986 3.911 3.744 1.00 0.00 C ATOM 432 CZ TYR A 30 2.802 3.124 4.861 1.00 0.00 C ATOM 433 OH TYR A 30 3.178 3.592 6.098 1.00 0.00 O ATOM 0 H TYR A 30 3.753 2.007 -1.066 1.00 0.00 H new ATOM 0 HA TYR A 30 3.056 0.051 0.985 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.379 2.514 0.362 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.713 1.075 1.110 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.432 0.417 3.410 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.751 4.057 1.631 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.101 1.253 5.619 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.424 4.893 3.839 1.00 0.00 H new ATOM 0 HH TYR A 30 3.554 4.492 6.007 1.00 0.00 H new ATOM 443 N VAL A 31 1.389 -1.023 -0.658 1.00 0.00 N ATOM 444 CA VAL A 31 0.716 -1.792 -1.712 1.00 0.00 C ATOM 445 C VAL A 31 -0.714 -2.129 -1.286 1.00 0.00 C ATOM 446 O VAL A 31 -0.964 -2.435 -0.116 1.00 0.00 O ATOM 447 CB VAL A 31 1.458 -3.118 -2.064 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.147 -3.553 -3.495 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.968 -3.001 -1.873 1.00 0.00 C ATOM 0 H VAL A 31 1.312 -1.434 0.272 1.00 0.00 H new ATOM 0 HA VAL A 31 0.717 -1.161 -2.601 1.00 0.00 H new ATOM 0 HB VAL A 31 1.092 -3.876 -1.372 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.676 -4.480 -3.717 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.074 -3.713 -3.602 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.469 -2.777 -4.189 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.442 -3.948 -2.130 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.357 -2.214 -2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.185 -2.757 -0.833 1.00 0.00 H new ATOM 459 N CYS A 32 -1.638 -2.066 -2.247 1.00 0.00 N ATOM 460 CA CYS A 32 -3.045 -2.373 -1.999 1.00 0.00 C ATOM 461 C CYS A 32 -3.451 -3.644 -2.741 1.00 0.00 C ATOM 462 O CYS A 32 -3.036 -3.859 -3.884 1.00 0.00 O ATOM 463 CB CYS A 32 -3.933 -1.202 -2.427 1.00 0.00 C ATOM 464 SG CYS A 32 -3.953 0.193 -1.248 1.00 0.00 S ATOM 0 H CYS A 32 -1.433 -1.803 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.179 -2.536 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.593 -0.839 -3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.952 -1.564 -2.562 1.00 0.00 H new ATOM 469 N SER A 33 -4.255 -4.485 -2.077 1.00 0.00 N ATOM 470 CA SER A 33 -4.720 -5.752 -2.660 1.00 0.00 C ATOM 471 C SER A 33 -6.223 -5.968 -2.445 1.00 0.00 C ATOM 472 O SER A 33 -6.730 -7.088 -2.574 1.00 0.00 O ATOM 473 CB SER A 33 -3.934 -6.915 -2.056 1.00 0.00 C ATOM 474 OG SER A 33 -2.575 -6.880 -2.456 1.00 0.00 O ATOM 0 H SER A 33 -4.598 -4.310 -1.132 1.00 0.00 H new ATOM 0 HA SER A 33 -4.548 -5.706 -3.735 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.997 -6.873 -0.969 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.382 -7.859 -2.365 1.00 0.00 H new ATOM 0 HG SER A 33 -2.096 -7.634 -2.054 1.00 0.00 H new ATOM 480 N VAL A 34 -6.916 -4.865 -2.137 1.00 0.00 N ATOM 481 CA VAL A 34 -8.380 -4.818 -1.883 1.00 0.00 C ATOM 482 C VAL A 34 -8.852 -5.885 -0.859 1.00 0.00 C ATOM 483 O VAL A 34 -9.240 -5.487 0.260 1.00 0.00 O ATOM 484 CB VAL A 34 -9.224 -4.848 -3.217 1.00 0.00 C ATOM 485 CG1 VAL A 34 -9.205 -6.201 -3.932 1.00 0.00 C ATOM 486 CG2 VAL A 34 -10.662 -4.394 -2.971 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.825 -7.090 -1.184 1.00 0.00 O ATOM 0 H VAL A 34 -6.472 -3.951 -2.053 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.571 -3.852 -1.417 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.734 -4.142 -3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.807 -6.142 -4.839 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.179 -6.460 -4.194 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.616 -6.966 -3.273 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.219 -4.425 -3.908 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -11.134 -5.057 -2.246 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.661 -3.375 -2.583 1.00 0.00 H new