USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 171 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 LEU N :NH3+ 176:sc= 1.26 (180deg=1.19) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -132:sc= 0.527 (180deg=-0.57) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.351 USER MOD Single : A 20 ASN : amide:sc= -0.791 X(o=-0.79,f=-1) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.361 1.458 5.253 1.00 0.00 N ATOM 2 CA LEU A 1 4.065 0.542 4.329 1.00 0.00 C ATOM 3 C LEU A 1 3.224 -0.702 4.080 1.00 0.00 C ATOM 4 O LEU A 1 2.734 -1.330 5.018 1.00 0.00 O ATOM 5 CB LEU A 1 5.421 0.146 4.921 1.00 0.00 C ATOM 6 CG LEU A 1 6.296 -0.750 4.036 1.00 0.00 C ATOM 7 CD1 LEU A 1 6.730 -0.013 2.778 1.00 0.00 C ATOM 8 CD2 LEU A 1 7.510 -1.233 4.813 1.00 0.00 C ATOM 0 H1 LEU A 1 3.973 2.271 5.469 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.483 1.794 4.807 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.131 0.954 6.133 1.00 0.00 H new ATOM 0 HA LEU A 1 4.225 1.053 3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.977 1.055 5.148 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.248 -0.367 5.867 1.00 0.00 H new ATOM 0 HG LEU A 1 5.705 -1.615 3.735 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.349 -0.670 2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.849 0.287 2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.303 0.872 3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.123 -1.868 4.173 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.097 -0.375 5.141 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.182 -1.803 5.683 1.00 0.00 H new ATOM 22 N CYS A 2 3.052 -1.053 2.816 1.00 0.00 N ATOM 23 CA CYS A 2 2.255 -2.210 2.451 1.00 0.00 C ATOM 24 C CYS A 2 3.138 -3.369 2.016 1.00 0.00 C ATOM 25 O CYS A 2 3.771 -3.322 0.962 1.00 0.00 O ATOM 26 CB CYS A 2 1.292 -1.842 1.327 1.00 0.00 C ATOM 27 SG CYS A 2 0.193 -0.447 1.722 1.00 0.00 S ATOM 0 H CYS A 2 3.455 -0.551 2.025 1.00 0.00 H new ATOM 0 HA CYS A 2 1.689 -2.524 3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.868 -1.596 0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.684 -2.713 1.084 1.00 0.00 H new ATOM 32 N LEU A 3 3.189 -4.402 2.839 1.00 0.00 N ATOM 33 CA LEU A 3 3.948 -5.599 2.514 1.00 0.00 C ATOM 34 C LEU A 3 3.017 -6.729 2.084 1.00 0.00 C ATOM 35 O LEU A 3 3.282 -7.417 1.100 1.00 0.00 O ATOM 36 CB LEU A 3 4.790 -6.039 3.715 1.00 0.00 C ATOM 37 CG LEU A 3 5.859 -5.040 4.171 1.00 0.00 C ATOM 38 CD1 LEU A 3 6.561 -5.541 5.424 1.00 0.00 C ATOM 39 CD2 LEU A 3 6.874 -4.790 3.063 1.00 0.00 C ATOM 0 H LEU A 3 2.712 -4.437 3.740 1.00 0.00 H new ATOM 0 HA LEU A 3 4.614 -5.365 1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.121 -6.237 4.553 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.279 -6.981 3.468 1.00 0.00 H new ATOM 0 HG LEU A 3 5.363 -4.098 4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.316 -4.818 5.732 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.832 -5.667 6.224 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.039 -6.498 5.215 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.623 -4.078 3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.361 -5.728 2.797 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.365 -4.385 2.188 1.00 0.00 H new ATOM 51 N SER A 4 1.926 -6.913 2.817 1.00 0.00 N ATOM 52 CA SER A 4 0.982 -7.983 2.520 1.00 0.00 C ATOM 53 C SER A 4 -0.238 -7.465 1.757 1.00 0.00 C ATOM 54 O SER A 4 -1.228 -8.177 1.586 1.00 0.00 O ATOM 55 CB SER A 4 0.542 -8.661 3.818 1.00 0.00 C ATOM 56 OG SER A 4 1.656 -9.199 4.514 1.00 0.00 O ATOM 0 H SER A 4 1.673 -6.337 3.620 1.00 0.00 H new ATOM 0 HA SER A 4 1.487 -8.708 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.026 -7.940 4.452 1.00 0.00 H new ATOM 0 HB3 SER A 4 -0.170 -9.456 3.594 1.00 0.00 H new ATOM 0 HG SER A 4 1.350 -9.626 5.341 1.00 0.00 H new ATOM 62 N CYS A 5 -0.153 -6.236 1.277 1.00 0.00 N ATOM 63 CA CYS A 5 -1.260 -5.621 0.562 1.00 0.00 C ATOM 64 C CYS A 5 -0.801 -5.102 -0.787 1.00 0.00 C ATOM 65 O CYS A 5 0.322 -4.614 -0.923 1.00 0.00 O ATOM 66 CB CYS A 5 -1.863 -4.476 1.376 1.00 0.00 C ATOM 67 SG CYS A 5 -2.727 -4.999 2.893 1.00 0.00 S ATOM 0 H CYS A 5 0.672 -5.643 1.369 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.024 -6.383 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.068 -3.782 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.563 -3.928 0.745 1.00 0.00 H new ATOM 72 N ARG A 6 -1.673 -5.206 -1.777 1.00 0.00 N ATOM 73 CA ARG A 6 -1.362 -4.732 -3.114 1.00 0.00 C ATOM 74 C ARG A 6 -2.030 -3.389 -3.360 1.00 0.00 C ATOM 75 O ARG A 6 -3.044 -3.068 -2.742 1.00 0.00 O ATOM 76 CB ARG A 6 -1.820 -5.733 -4.174 1.00 0.00 C ATOM 77 CG ARG A 6 -1.136 -7.086 -4.080 1.00 0.00 C ATOM 78 CD ARG A 6 -1.498 -7.978 -5.259 1.00 0.00 C ATOM 79 NE ARG A 6 -1.078 -7.394 -6.534 1.00 0.00 N ATOM 80 CZ ARG A 6 -1.216 -7.994 -7.715 1.00 0.00 C ATOM 81 NH1 ARG A 6 -1.759 -9.203 -7.794 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -0.806 -7.380 -8.818 1.00 0.00 N ATOM 0 H ARG A 6 -2.602 -5.615 -1.679 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.280 -4.621 -3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.897 -5.874 -4.085 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.635 -5.311 -5.162 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.055 -6.947 -4.046 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.424 -7.576 -3.150 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.028 -8.953 -5.134 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.575 -8.143 -5.272 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.652 -6.467 -6.517 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.073 -9.677 -6.947 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.862 -9.657 -8.701 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.387 -6.452 -8.759 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.910 -7.836 -9.724 1.00 0.00 H new ATOM 96 N GLY A 7 -1.454 -2.610 -4.254 1.00 0.00 N ATOM 97 CA GLY A 7 -2.008 -1.317 -4.577 1.00 0.00 C ATOM 98 C GLY A 7 -1.651 -0.884 -5.976 1.00 0.00 C ATOM 99 O GLY A 7 -1.512 -1.714 -6.876 1.00 0.00 O ATOM 0 H GLY A 7 -0.606 -2.852 -4.766 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.093 -1.351 -4.474 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.643 -0.578 -3.864 1.00 0.00 H new ATOM 103 N GLY A 8 -1.499 0.415 -6.161 1.00 0.00 N ATOM 104 CA GLY A 8 -1.141 0.942 -7.455 1.00 0.00 C ATOM 105 C GLY A 8 0.352 1.123 -7.607 1.00 0.00 C ATOM 106 O GLY A 8 1.099 0.150 -7.730 1.00 0.00 O ATOM 0 H GLY A 8 -1.618 1.118 -5.432 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.504 0.269 -8.232 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.638 1.900 -7.605 1.00 0.00 H new ATOM 110 N ASP A 9 0.788 2.370 -7.574 1.00 0.00 N ATOM 111 CA ASP A 9 2.192 2.696 -7.777 1.00 0.00 C ATOM 112 C ASP A 9 3.026 2.322 -6.558 1.00 0.00 C ATOM 113 O ASP A 9 2.487 2.166 -5.460 1.00 0.00 O ATOM 114 CB ASP A 9 2.350 4.189 -8.091 1.00 0.00 C ATOM 115 CG ASP A 9 3.786 4.585 -8.367 1.00 0.00 C ATOM 116 OD1 ASP A 9 4.262 4.370 -9.500 1.00 0.00 O ATOM 117 OD2 ASP A 9 4.446 5.107 -7.449 1.00 0.00 O1- ATOM 0 H ASP A 9 0.188 3.178 -7.408 1.00 0.00 H new ATOM 0 HA ASP A 9 2.554 2.115 -8.625 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.737 4.440 -8.956 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.972 4.773 -7.252 1.00 0.00 H new ATOM 122 N TYR A 10 4.327 2.160 -6.758 1.00 0.00 N ATOM 123 CA TYR A 10 5.255 1.882 -5.673 1.00 0.00 C ATOM 124 C TYR A 10 5.044 2.860 -4.521 1.00 0.00 C ATOM 125 O TYR A 10 4.900 2.457 -3.365 1.00 0.00 O ATOM 126 CB TYR A 10 6.684 1.985 -6.200 1.00 0.00 C ATOM 127 CG TYR A 10 7.753 1.825 -5.147 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.369 2.936 -4.591 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.156 0.567 -4.722 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.353 2.801 -3.636 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.140 0.422 -3.764 1.00 0.00 C ATOM 132 CZ TYR A 10 9.737 1.543 -3.226 1.00 0.00 C ATOM 133 OH TYR A 10 10.721 1.406 -2.274 1.00 0.00 O ATOM 0 H TYR A 10 4.767 2.218 -7.676 1.00 0.00 H new ATOM 0 HA TYR A 10 5.076 0.875 -5.297 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.831 1.224 -6.967 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.810 2.954 -6.684 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.073 3.924 -4.912 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.693 -0.312 -5.147 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.821 3.677 -3.211 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.440 -0.563 -3.438 1.00 0.00 H new ATOM 0 HH TYR A 10 10.873 0.455 -2.095 1.00 0.00 H new ATOM 143 N ASP A 11 4.974 4.144 -4.861 1.00 0.00 N ATOM 144 CA ASP A 11 4.810 5.208 -3.874 1.00 0.00 C ATOM 145 C ASP A 11 3.580 4.973 -3.000 1.00 0.00 C ATOM 146 O ASP A 11 3.573 5.313 -1.814 1.00 0.00 O ATOM 147 CB ASP A 11 4.699 6.558 -4.581 1.00 0.00 C ATOM 148 CG ASP A 11 4.368 7.690 -3.633 1.00 0.00 C ATOM 149 OD1 ASP A 11 5.293 8.221 -2.981 1.00 0.00 O ATOM 150 OD2 ASP A 11 3.181 8.068 -3.545 1.00 0.00 O1- ATOM 0 H ASP A 11 5.029 4.476 -5.824 1.00 0.00 H new ATOM 0 HA ASP A 11 5.686 5.207 -3.226 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.639 6.777 -5.087 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.930 6.498 -5.351 1.00 0.00 H new ATOM 155 N CYS A 12 2.553 4.369 -3.585 1.00 0.00 N ATOM 156 CA CYS A 12 1.317 4.098 -2.871 1.00 0.00 C ATOM 157 C CYS A 12 1.557 3.104 -1.743 1.00 0.00 C ATOM 158 O CYS A 12 1.024 3.258 -0.647 1.00 0.00 O ATOM 159 CB CYS A 12 0.256 3.545 -3.825 1.00 0.00 C ATOM 160 SG CYS A 12 -1.366 3.211 -3.049 1.00 0.00 S ATOM 0 H CYS A 12 2.555 4.057 -4.556 1.00 0.00 H new ATOM 0 HA CYS A 12 0.960 5.036 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.115 4.254 -4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.630 2.621 -4.267 1.00 0.00 H new ATOM 165 N ARG A 13 2.398 2.110 -1.998 1.00 0.00 N ATOM 166 CA ARG A 13 2.601 1.040 -1.036 1.00 0.00 C ATOM 167 C ARG A 13 3.770 1.336 -0.109 1.00 0.00 C ATOM 168 O ARG A 13 4.142 0.508 0.724 1.00 0.00 O ATOM 169 CB ARG A 13 2.769 -0.313 -1.738 1.00 0.00 C ATOM 170 CG ARG A 13 3.808 -0.330 -2.842 1.00 0.00 C ATOM 171 CD ARG A 13 3.938 -1.720 -3.441 1.00 0.00 C ATOM 172 NE ARG A 13 4.201 -2.725 -2.414 1.00 0.00 N ATOM 173 CZ ARG A 13 3.804 -3.995 -2.478 1.00 0.00 C ATOM 174 NH1 ARG A 13 3.097 -4.433 -3.516 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 4.099 -4.825 -1.488 1.00 0.00 N ATOM 0 H ARG A 13 2.945 2.024 -2.855 1.00 0.00 H new ATOM 0 HA ARG A 13 1.706 0.981 -0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.038 -1.062 -0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.808 -0.611 -2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.530 0.381 -3.620 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.771 -0.009 -2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.022 -1.974 -3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.745 -1.727 -4.173 1.00 0.00 H new ATOM 0 HE ARG A 13 4.726 -2.434 -1.589 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.854 -3.794 -4.273 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.798 -5.407 -3.555 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.627 -4.490 -0.682 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.798 -5.798 -1.532 1.00 0.00 H new ATOM 189 N VAL A 14 4.337 2.525 -0.242 1.00 0.00 N ATOM 190 CA VAL A 14 5.368 2.974 0.674 1.00 0.00 C ATOM 191 C VAL A 14 4.730 3.649 1.878 1.00 0.00 C ATOM 192 O VAL A 14 4.911 3.217 3.016 1.00 0.00 O ATOM 193 CB VAL A 14 6.353 3.948 -0.003 1.00 0.00 C ATOM 194 CG1 VAL A 14 7.367 4.483 0.998 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.064 3.268 -1.157 1.00 0.00 C ATOM 0 H VAL A 14 4.100 3.194 -0.975 1.00 0.00 H new ATOM 0 HA VAL A 14 5.931 2.097 0.993 1.00 0.00 H new ATOM 0 HB VAL A 14 5.780 4.790 -0.391 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.049 5.167 0.494 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.846 5.012 1.796 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.933 3.653 1.422 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.755 3.970 -1.623 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.618 2.406 -0.786 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.331 2.938 -1.893 1.00 0.00 H new ATOM 205 N LYS A 15 3.949 4.689 1.618 1.00 0.00 N ATOM 206 CA LYS A 15 3.341 5.459 2.692 1.00 0.00 C ATOM 207 C LYS A 15 1.882 5.063 2.903 1.00 0.00 C ATOM 208 O LYS A 15 1.159 5.699 3.675 1.00 0.00 O ATOM 209 CB LYS A 15 3.447 6.960 2.414 1.00 0.00 C ATOM 210 CG LYS A 15 2.705 7.425 1.170 1.00 0.00 C ATOM 211 CD LYS A 15 2.579 8.943 1.153 1.00 0.00 C ATOM 212 CE LYS A 15 1.863 9.450 -0.094 1.00 0.00 C ATOM 213 NZ LYS A 15 2.730 9.383 -1.297 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.723 5.016 0.679 1.00 0.00 H new ATOM 0 HA LYS A 15 3.889 5.234 3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.062 7.504 3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.500 7.225 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.234 7.089 0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.714 6.973 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.036 9.270 2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.572 9.388 1.205 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.963 8.858 -0.262 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.542 10.479 0.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.687 10.289 -1.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.711 9.195 -1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.400 8.619 -1.921 1.00 0.00 H new ATOM 227 N GLY A 16 1.456 4.015 2.213 1.00 0.00 N ATOM 228 CA GLY A 16 0.099 3.535 2.355 1.00 0.00 C ATOM 229 C GLY A 16 -0.043 2.544 3.488 1.00 0.00 C ATOM 230 O GLY A 16 0.957 2.072 4.040 1.00 0.00 O ATOM 0 H GLY A 16 2.030 3.487 1.555 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.567 4.380 2.529 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.218 3.066 1.423 1.00 0.00 H new ATOM 234 N THR A 17 -1.282 2.230 3.830 1.00 0.00 N ATOM 235 CA THR A 17 -1.575 1.291 4.899 1.00 0.00 C ATOM 236 C THR A 17 -2.065 -0.040 4.338 1.00 0.00 C ATOM 237 O THR A 17 -2.799 -0.073 3.352 1.00 0.00 O ATOM 238 CB THR A 17 -2.639 1.859 5.852 1.00 0.00 C ATOM 239 OG1 THR A 17 -3.729 2.408 5.094 1.00 0.00 O ATOM 240 CG2 THR A 17 -2.045 2.929 6.758 1.00 0.00 C ATOM 0 H THR A 17 -2.109 2.617 3.376 1.00 0.00 H new ATOM 0 HA THR A 17 -0.649 1.128 5.451 1.00 0.00 H new ATOM 0 HB THR A 17 -3.006 1.047 6.479 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.405 2.767 5.706 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.819 3.314 7.422 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.239 2.497 7.352 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.651 3.743 6.150 1.00 0.00 H new ATOM 248 N CYS A 18 -1.660 -1.127 4.968 1.00 0.00 N ATOM 249 CA CYS A 18 -2.066 -2.455 4.537 1.00 0.00 C ATOM 250 C CYS A 18 -3.385 -2.836 5.200 1.00 0.00 C ATOM 251 O CYS A 18 -3.407 -3.350 6.320 1.00 0.00 O ATOM 252 CB CYS A 18 -0.970 -3.466 4.882 1.00 0.00 C ATOM 253 SG CYS A 18 -1.255 -5.168 4.281 1.00 0.00 S ATOM 0 H CYS A 18 -1.048 -1.118 5.784 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.213 -2.458 3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.026 -3.107 4.471 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.855 -3.496 5.966 1.00 0.00 H new ATOM 258 N GLU A 19 -4.479 -2.569 4.504 1.00 0.00 N ATOM 259 CA GLU A 19 -5.805 -2.840 5.029 1.00 0.00 C ATOM 260 C GLU A 19 -6.536 -3.838 4.151 1.00 0.00 C ATOM 261 O GLU A 19 -6.737 -3.594 2.967 1.00 0.00 O ATOM 262 CB GLU A 19 -6.613 -1.547 5.123 1.00 0.00 C ATOM 263 CG GLU A 19 -6.116 -0.594 6.197 1.00 0.00 C ATOM 264 CD GLU A 19 -6.192 -1.195 7.583 1.00 0.00 C ATOM 265 OE1 GLU A 19 -7.310 -1.333 8.115 1.00 0.00 O ATOM 266 OE2 GLU A 19 -5.134 -1.534 8.150 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.472 -2.162 3.569 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.695 -3.266 6.026 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.585 -1.040 4.158 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.656 -1.794 5.323 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.085 -0.314 5.982 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.707 0.321 6.168 1.00 0.00 H new ATOM 273 N ASN A 20 -6.915 -4.964 4.753 1.00 0.00 N ATOM 274 CA ASN A 20 -7.685 -6.027 4.090 1.00 0.00 C ATOM 275 C ASN A 20 -7.137 -6.388 2.704 1.00 0.00 C ATOM 276 O ASN A 20 -7.898 -6.637 1.768 1.00 0.00 O ATOM 277 CB ASN A 20 -9.193 -5.683 4.022 1.00 0.00 C ATOM 278 CG ASN A 20 -9.525 -4.383 3.298 1.00 0.00 C ATOM 279 OD1 ASN A 20 -9.578 -3.314 3.909 1.00 0.00 O ATOM 280 ND2 ASN A 20 -9.773 -4.464 2.002 1.00 0.00 N ATOM 0 H ASN A 20 -6.696 -5.171 5.727 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.569 -6.915 4.712 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.715 -6.501 3.526 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.583 -5.625 5.038 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.017 -3.625 1.476 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.720 -5.366 1.528 1.00 0.00 H new ATOM 287 N GLY A 21 -5.814 -6.427 2.586 1.00 0.00 N ATOM 288 CA GLY A 21 -5.186 -6.843 1.340 1.00 0.00 C ATOM 289 C GLY A 21 -5.014 -5.702 0.360 1.00 0.00 C ATOM 290 O GLY A 21 -4.359 -5.847 -0.674 1.00 0.00 O ATOM 0 H GLY A 21 -5.163 -6.178 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.211 -7.279 1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.789 -7.625 0.878 1.00 0.00 H new ATOM 294 N LYS A 22 -5.581 -4.560 0.699 1.00 0.00 N ATOM 295 CA LYS A 22 -5.549 -3.394 -0.157 1.00 0.00 C ATOM 296 C LYS A 22 -4.613 -2.352 0.429 1.00 0.00 C ATOM 297 O LYS A 22 -4.707 -2.009 1.607 1.00 0.00 O ATOM 298 CB LYS A 22 -6.959 -2.813 -0.297 1.00 0.00 C ATOM 299 CG LYS A 22 -7.052 -1.588 -1.198 1.00 0.00 C ATOM 300 CD LYS A 22 -6.722 -1.922 -2.642 1.00 0.00 C ATOM 301 CE LYS A 22 -6.926 -0.715 -3.546 1.00 0.00 C ATOM 302 NZ LYS A 22 -6.679 -1.045 -4.975 1.00 0.00 N1+ ATOM 0 H LYS A 22 -6.078 -4.416 1.578 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.186 -3.683 -1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.620 -3.587 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.329 -2.549 0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.058 -1.172 -1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.368 -0.819 -0.838 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.689 -2.262 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.352 -2.744 -2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.944 -0.342 -3.430 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.256 0.087 -3.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.828 -0.197 -5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.700 -1.377 -5.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.336 -1.793 -5.277 1.00 0.00 H new ATOM 316 N CYS A 23 -3.690 -1.874 -0.380 1.00 0.00 N ATOM 317 CA CYS A 23 -2.805 -0.817 0.051 1.00 0.00 C ATOM 318 C CYS A 23 -3.498 0.526 -0.093 1.00 0.00 C ATOM 319 O CYS A 23 -3.776 0.983 -1.203 1.00 0.00 O ATOM 320 CB CYS A 23 -1.509 -0.826 -0.746 1.00 0.00 C ATOM 321 SG CYS A 23 -0.268 0.327 -0.095 1.00 0.00 S ATOM 0 H CYS A 23 -3.535 -2.200 -1.334 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.557 -0.985 1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.096 -1.835 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.725 -0.571 -1.783 1.00 0.00 H new ATOM 326 N VAL A 24 -3.788 1.139 1.035 1.00 0.00 N ATOM 327 CA VAL A 24 -4.519 2.388 1.062 1.00 0.00 C ATOM 328 C VAL A 24 -3.569 3.559 1.272 1.00 0.00 C ATOM 329 O VAL A 24 -3.141 3.833 2.392 1.00 0.00 O ATOM 330 CB VAL A 24 -5.582 2.379 2.179 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.411 3.655 2.147 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.477 1.153 2.058 1.00 0.00 C ATOM 0 H VAL A 24 -3.525 0.787 1.956 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.020 2.501 0.101 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.067 2.334 3.138 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.154 3.626 2.944 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.759 4.516 2.290 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.915 3.738 1.184 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.220 1.165 2.855 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.981 1.164 1.092 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.871 0.251 2.141 1.00 0.00 H new ATOM 342 N CYS A 25 -3.233 4.236 0.188 1.00 0.00 N ATOM 343 CA CYS A 25 -2.360 5.396 0.249 1.00 0.00 C ATOM 344 C CYS A 25 -3.180 6.682 0.231 1.00 0.00 C ATOM 345 O CYS A 25 -2.871 7.639 -0.481 1.00 0.00 O ATOM 346 CB CYS A 25 -1.354 5.369 -0.903 1.00 0.00 C ATOM 347 SG CYS A 25 -2.085 5.046 -2.545 1.00 0.00 S ATOM 0 H CYS A 25 -3.554 4.001 -0.751 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.802 5.364 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.832 6.325 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.606 4.604 -0.696 1.00 0.00 H new