USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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+ 170:sc= 1.28 (180deg=1.01) USER MOD Single : A 4 SER OG : rot -35:sc= 0.784 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 159:sc= 0.606 (180deg=-0.541) USER MOD Single : A 17 THR OG1 : rot 133:sc= -0.048 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.299 F(o=-1.5,f=-0.3) USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= -0.0221 (180deg=-0.21) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.146 1.121 5.235 1.00 0.00 N ATOM 2 CA LEU A 1 3.868 0.249 4.282 1.00 0.00 C ATOM 3 C LEU A 1 2.996 -0.945 3.912 1.00 0.00 C ATOM 4 O LEU A 1 2.419 -1.596 4.782 1.00 0.00 O ATOM 5 CB LEU A 1 5.185 -0.227 4.906 1.00 0.00 C ATOM 6 CG LEU A 1 6.099 -1.050 3.994 1.00 0.00 C ATOM 7 CD1 LEU A 1 6.591 -0.220 2.817 1.00 0.00 C ATOM 8 CD2 LEU A 1 7.278 -1.592 4.785 1.00 0.00 C ATOM 0 H1 LEU A 1 3.799 1.836 5.614 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.360 1.594 4.745 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.771 0.546 6.016 1.00 0.00 H new ATOM 0 HA LEU A 1 4.093 0.814 3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.738 0.647 5.249 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.952 -0.823 5.788 1.00 0.00 H new ATOM 0 HG LEU A 1 5.521 -1.886 3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.238 -0.830 2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.738 0.126 2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.150 0.639 3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.921 -2.176 4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.847 -0.762 5.205 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.913 -2.227 5.592 1.00 0.00 H new ATOM 22 N CYS A 2 2.893 -1.226 2.622 1.00 0.00 N ATOM 23 CA CYS A 2 2.043 -2.297 2.136 1.00 0.00 C ATOM 24 C CYS A 2 2.864 -3.440 1.552 1.00 0.00 C ATOM 25 O CYS A 2 3.155 -3.463 0.356 1.00 0.00 O ATOM 26 CB CYS A 2 1.096 -1.752 1.072 1.00 0.00 C ATOM 27 SG CYS A 2 0.119 -0.315 1.611 1.00 0.00 S ATOM 0 H CYS A 2 3.393 -0.722 1.890 1.00 0.00 H new ATOM 0 HA CYS A 2 1.474 -2.687 2.979 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.677 -1.474 0.193 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.415 -2.546 0.766 1.00 0.00 H new ATOM 32 N LEU A 3 3.239 -4.384 2.398 1.00 0.00 N ATOM 33 CA LEU A 3 3.974 -5.560 1.946 1.00 0.00 C ATOM 34 C LEU A 3 3.034 -6.750 1.780 1.00 0.00 C ATOM 35 O LEU A 3 3.216 -7.582 0.894 1.00 0.00 O ATOM 36 CB LEU A 3 5.093 -5.903 2.928 1.00 0.00 C ATOM 37 CG LEU A 3 6.129 -4.799 3.154 1.00 0.00 C ATOM 38 CD1 LEU A 3 7.191 -5.257 4.140 1.00 0.00 C ATOM 39 CD2 LEU A 3 6.768 -4.377 1.838 1.00 0.00 C ATOM 0 H LEU A 3 3.049 -4.362 3.400 1.00 0.00 H new ATOM 0 HA LEU A 3 4.419 -5.332 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.645 -6.160 3.888 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.608 -6.794 2.569 1.00 0.00 H new ATOM 0 HG LEU A 3 5.617 -3.934 3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.919 -4.459 4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.722 -5.501 5.093 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.696 -6.140 3.747 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.500 -3.592 2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.263 -5.235 1.383 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.998 -4.002 1.163 1.00 0.00 H new ATOM 51 N SER A 4 2.023 -6.821 2.637 1.00 0.00 N ATOM 52 CA SER A 4 1.028 -7.882 2.557 1.00 0.00 C ATOM 53 C SER A 4 -0.241 -7.368 1.880 1.00 0.00 C ATOM 54 O SER A 4 -1.301 -7.998 1.942 1.00 0.00 O ATOM 55 CB SER A 4 0.712 -8.414 3.959 1.00 0.00 C ATOM 56 OG SER A 4 -0.201 -9.499 3.911 1.00 0.00 O ATOM 0 H SER A 4 1.871 -6.156 3.395 1.00 0.00 H new ATOM 0 HA SER A 4 1.431 -8.699 1.958 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.634 -8.735 4.444 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.294 -7.612 4.568 1.00 0.00 H new ATOM 0 HG SER A 4 -0.845 -9.353 3.187 1.00 0.00 H new ATOM 62 N CYS A 5 -0.118 -6.228 1.223 1.00 0.00 N ATOM 63 CA CYS A 5 -1.247 -5.597 0.564 1.00 0.00 C ATOM 64 C CYS A 5 -0.848 -5.097 -0.810 1.00 0.00 C ATOM 65 O CYS A 5 0.279 -4.640 -1.009 1.00 0.00 O ATOM 66 CB CYS A 5 -1.780 -4.433 1.398 1.00 0.00 C ATOM 67 SG CYS A 5 -2.612 -4.937 2.939 1.00 0.00 S ATOM 0 H CYS A 5 0.760 -5.717 1.132 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.034 -6.344 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.952 -3.769 1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.480 -3.857 0.792 1.00 0.00 H new ATOM 72 N ARG A 6 -1.774 -5.178 -1.746 1.00 0.00 N ATOM 73 CA ARG A 6 -1.515 -4.767 -3.114 1.00 0.00 C ATOM 74 C ARG A 6 -2.372 -3.567 -3.471 1.00 0.00 C ATOM 75 O ARG A 6 -3.272 -3.193 -2.718 1.00 0.00 O ATOM 76 CB ARG A 6 -1.792 -5.925 -4.068 1.00 0.00 C ATOM 77 CG ARG A 6 -0.927 -7.143 -3.796 1.00 0.00 C ATOM 78 CD ARG A 6 -1.272 -8.296 -4.718 1.00 0.00 C ATOM 79 NE ARG A 6 -0.492 -9.494 -4.412 1.00 0.00 N ATOM 80 CZ ARG A 6 -0.861 -10.727 -4.758 1.00 0.00 C ATOM 81 NH1 ARG A 6 -2.002 -10.922 -5.406 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -0.089 -11.762 -4.449 1.00 0.00 N ATOM 0 H ARG A 6 -2.719 -5.527 -1.583 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.467 -4.482 -3.207 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.842 -6.208 -3.991 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.627 -5.591 -5.092 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.123 -6.879 -3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.055 -7.456 -2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.335 -8.523 -4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.092 -8.000 -5.752 1.00 0.00 H new ATOM 0 HE ARG A 6 0.385 -9.380 -3.904 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.598 -10.128 -5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.283 -11.866 -5.670 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.786 -11.613 -3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.371 -12.706 -4.714 1.00 0.00 H new ATOM 96 N GLY A 7 -2.086 -2.968 -4.610 1.00 0.00 N ATOM 97 CA GLY A 7 -2.817 -1.794 -5.032 1.00 0.00 C ATOM 98 C GLY A 7 -1.916 -0.590 -5.154 1.00 0.00 C ATOM 99 O GLY A 7 -1.117 -0.313 -4.258 1.00 0.00 O ATOM 0 H GLY A 7 -1.357 -3.274 -5.255 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.296 -1.989 -5.992 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.611 -1.583 -4.316 1.00 0.00 H new ATOM 103 N GLY A 8 -2.031 0.113 -6.267 1.00 0.00 N ATOM 104 CA GLY A 8 -1.198 1.273 -6.502 1.00 0.00 C ATOM 105 C GLY A 8 0.216 0.889 -6.880 1.00 0.00 C ATOM 106 O GLY A 8 0.532 -0.297 -7.020 1.00 0.00 O ATOM 0 H GLY A 8 -2.690 -0.099 -7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.634 1.877 -7.297 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.178 1.892 -5.605 1.00 0.00 H new ATOM 110 N ASP A 9 1.067 1.884 -7.047 1.00 0.00 N ATOM 111 CA ASP A 9 2.455 1.642 -7.395 1.00 0.00 C ATOM 112 C ASP A 9 3.312 1.689 -6.140 1.00 0.00 C ATOM 113 O ASP A 9 2.783 1.788 -5.035 1.00 0.00 O ATOM 114 CB ASP A 9 2.941 2.672 -8.418 1.00 0.00 C ATOM 115 CG ASP A 9 4.117 2.173 -9.228 1.00 0.00 C ATOM 116 OD1 ASP A 9 3.889 1.529 -10.273 1.00 0.00 O ATOM 117 OD2 ASP A 9 5.272 2.414 -8.822 1.00 0.00 O1- ATOM 0 H ASP A 9 0.821 2.869 -6.947 1.00 0.00 H new ATOM 0 HA ASP A 9 2.540 0.653 -7.846 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.122 2.926 -9.091 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.223 3.589 -7.900 1.00 0.00 H new ATOM 122 N TYR A 10 4.623 1.636 -6.316 1.00 0.00 N ATOM 123 CA TYR A 10 5.560 1.592 -5.205 1.00 0.00 C ATOM 124 C TYR A 10 5.311 2.727 -4.218 1.00 0.00 C ATOM 125 O TYR A 10 5.157 2.492 -3.023 1.00 0.00 O ATOM 126 CB TYR A 10 6.990 1.670 -5.738 1.00 0.00 C ATOM 127 CG TYR A 10 8.047 1.684 -4.663 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.499 0.503 -4.094 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.601 2.879 -4.229 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.477 0.513 -3.118 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.574 2.900 -3.255 1.00 0.00 C ATOM 132 CZ TYR A 10 10.010 1.714 -2.702 1.00 0.00 C ATOM 133 OH TYR A 10 10.989 1.731 -1.735 1.00 0.00 O ATOM 0 H TYR A 10 5.067 1.622 -7.234 1.00 0.00 H new ATOM 0 HA TYR A 10 5.414 0.651 -4.675 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.168 0.820 -6.397 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.092 2.570 -6.345 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.081 -0.438 -4.418 1.00 0.00 H new ATOM 0 HD2 TYR A 10 8.264 3.809 -4.662 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.821 -0.414 -2.684 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.993 3.839 -2.926 1.00 0.00 H new ATOM 0 HH TYR A 10 11.257 2.657 -1.557 1.00 0.00 H new ATOM 143 N ASP A 11 5.246 3.948 -4.734 1.00 0.00 N ATOM 144 CA ASP A 11 5.084 5.134 -3.896 1.00 0.00 C ATOM 145 C ASP A 11 3.808 5.051 -3.062 1.00 0.00 C ATOM 146 O ASP A 11 3.766 5.529 -1.926 1.00 0.00 O ATOM 147 CB ASP A 11 5.076 6.402 -4.758 1.00 0.00 C ATOM 148 CG ASP A 11 3.884 6.481 -5.690 1.00 0.00 C ATOM 149 OD1 ASP A 11 2.976 7.297 -5.435 1.00 0.00 O ATOM 150 OD2 ASP A 11 3.850 5.724 -6.686 1.00 0.00 O1- ATOM 0 H ASP A 11 5.303 4.145 -5.733 1.00 0.00 H new ATOM 0 HA ASP A 11 5.931 5.179 -3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.079 7.276 -4.107 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.993 6.440 -5.347 1.00 0.00 H new ATOM 155 N CYS A 12 2.784 4.418 -3.613 1.00 0.00 N ATOM 156 CA CYS A 12 1.535 4.222 -2.896 1.00 0.00 C ATOM 157 C CYS A 12 1.719 3.193 -1.790 1.00 0.00 C ATOM 158 O CYS A 12 1.164 3.325 -0.701 1.00 0.00 O ATOM 159 CB CYS A 12 0.436 3.773 -3.867 1.00 0.00 C ATOM 160 SG CYS A 12 -1.104 3.187 -3.078 1.00 0.00 S ATOM 0 H CYS A 12 2.794 4.031 -4.557 1.00 0.00 H new ATOM 0 HA CYS A 12 1.236 5.167 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.193 4.606 -4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.831 2.974 -4.494 1.00 0.00 H new ATOM 165 N ARG A 13 2.556 2.200 -2.056 1.00 0.00 N ATOM 166 CA ARG A 13 2.723 1.069 -1.151 1.00 0.00 C ATOM 167 C ARG A 13 3.714 1.388 -0.040 1.00 0.00 C ATOM 168 O ARG A 13 3.875 0.616 0.900 1.00 0.00 O ATOM 169 CB ARG A 13 3.177 -0.157 -1.942 1.00 0.00 C ATOM 170 CG ARG A 13 2.265 -0.459 -3.118 1.00 0.00 C ATOM 171 CD ARG A 13 2.690 -1.703 -3.872 1.00 0.00 C ATOM 172 NE ARG A 13 1.888 -1.902 -5.076 1.00 0.00 N ATOM 173 CZ ARG A 13 1.614 -3.091 -5.600 1.00 0.00 C ATOM 174 NH1 ARG A 13 2.054 -4.198 -5.018 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 0.889 -3.170 -6.706 1.00 0.00 N ATOM 0 H ARG A 13 3.133 2.154 -2.896 1.00 0.00 H new ATOM 0 HA ARG A 13 1.763 0.858 -0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.192 0.004 -2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.209 -1.022 -1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.244 -0.586 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.260 0.392 -3.799 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.742 -1.622 -4.144 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.595 -2.573 -3.223 1.00 0.00 H new ATOM 0 HE ARG A 13 1.515 -1.076 -5.544 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.606 -4.139 -4.163 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.840 -5.108 -5.426 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.544 -2.320 -7.151 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.676 -4.081 -7.112 1.00 0.00 H new ATOM 189 N VAL A 14 4.376 2.527 -0.149 1.00 0.00 N ATOM 190 CA VAL A 14 5.311 2.952 0.876 1.00 0.00 C ATOM 191 C VAL A 14 4.592 3.727 1.972 1.00 0.00 C ATOM 192 O VAL A 14 4.699 3.397 3.152 1.00 0.00 O ATOM 193 CB VAL A 14 6.443 3.812 0.280 1.00 0.00 C ATOM 194 CG1 VAL A 14 7.352 4.351 1.374 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.246 3.002 -0.719 1.00 0.00 C ATOM 0 H VAL A 14 4.283 3.171 -0.934 1.00 0.00 H new ATOM 0 HA VAL A 14 5.754 2.055 1.309 1.00 0.00 H new ATOM 0 HB VAL A 14 5.991 4.660 -0.234 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.142 4.954 0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.770 4.966 2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.796 3.519 1.921 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.042 3.621 -1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.681 2.136 -0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.592 2.666 -1.524 1.00 0.00 H new ATOM 205 N LYS A 15 3.836 4.739 1.576 1.00 0.00 N ATOM 206 CA LYS A 15 3.149 5.591 2.540 1.00 0.00 C ATOM 207 C LYS A 15 1.743 5.075 2.834 1.00 0.00 C ATOM 208 O LYS A 15 1.041 5.615 3.691 1.00 0.00 O ATOM 209 CB LYS A 15 3.090 7.036 2.032 1.00 0.00 C ATOM 210 CG LYS A 15 2.429 7.181 0.670 1.00 0.00 C ATOM 211 CD LYS A 15 2.349 8.637 0.221 1.00 0.00 C ATOM 212 CE LYS A 15 1.063 9.320 0.681 1.00 0.00 C ATOM 213 NZ LYS A 15 0.965 9.433 2.159 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.682 4.991 0.600 1.00 0.00 H new ATOM 0 HA LYS A 15 3.717 5.567 3.470 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.547 7.644 2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.103 7.434 1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.989 6.605 -0.067 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.425 6.759 0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.207 9.183 0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.412 8.683 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.009 10.316 0.241 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.206 8.760 0.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.292 10.186 2.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.634 8.530 2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.900 9.662 2.552 1.00 0.00 H new ATOM 227 N GLY A 16 1.339 4.032 2.127 1.00 0.00 N ATOM 228 CA GLY A 16 0.006 3.493 2.301 1.00 0.00 C ATOM 229 C GLY A 16 -0.094 2.535 3.467 1.00 0.00 C ATOM 230 O GLY A 16 0.921 2.043 3.970 1.00 0.00 O ATOM 0 H GLY A 16 1.911 3.548 1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.696 4.314 2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.295 2.979 1.388 1.00 0.00 H new ATOM 234 N THR A 17 -1.317 2.279 3.898 1.00 0.00 N ATOM 235 CA THR A 17 -1.574 1.345 4.975 1.00 0.00 C ATOM 236 C THR A 17 -2.057 0.012 4.421 1.00 0.00 C ATOM 237 O THR A 17 -2.860 -0.031 3.490 1.00 0.00 O ATOM 238 CB THR A 17 -2.622 1.906 5.955 1.00 0.00 C ATOM 239 OG1 THR A 17 -3.728 2.472 5.234 1.00 0.00 O ATOM 240 CG2 THR A 17 -2.006 2.963 6.856 1.00 0.00 C ATOM 0 H THR A 17 -2.156 2.712 3.511 1.00 0.00 H new ATOM 0 HA THR A 17 -0.638 1.193 5.513 1.00 0.00 H new ATOM 0 HB THR A 17 -2.980 1.083 6.573 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.569 2.153 5.622 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.764 3.345 7.540 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.190 2.522 7.429 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.621 3.781 6.247 1.00 0.00 H new ATOM 248 N CYS A 18 -1.552 -1.069 4.986 1.00 0.00 N ATOM 249 CA CYS A 18 -1.935 -2.400 4.552 1.00 0.00 C ATOM 250 C CYS A 18 -3.227 -2.815 5.241 1.00 0.00 C ATOM 251 O CYS A 18 -3.213 -3.322 6.364 1.00 0.00 O ATOM 252 CB CYS A 18 -0.812 -3.393 4.865 1.00 0.00 C ATOM 253 SG CYS A 18 -1.113 -5.101 4.296 1.00 0.00 S ATOM 0 H CYS A 18 -0.874 -1.051 5.748 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.102 -2.395 3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.110 -3.031 4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.651 -3.408 5.943 1.00 0.00 H new ATOM 258 N GLU A 19 -4.341 -2.587 4.562 1.00 0.00 N ATOM 259 CA GLU A 19 -5.644 -2.890 5.120 1.00 0.00 C ATOM 260 C GLU A 19 -6.435 -3.806 4.204 1.00 0.00 C ATOM 261 O GLU A 19 -6.723 -3.458 3.057 1.00 0.00 O ATOM 262 CB GLU A 19 -6.434 -1.605 5.361 1.00 0.00 C ATOM 263 CG GLU A 19 -5.817 -0.688 6.402 1.00 0.00 C ATOM 264 CD GLU A 19 -6.659 0.540 6.655 1.00 0.00 C ATOM 265 OE1 GLU A 19 -7.736 0.409 7.279 1.00 0.00 O ATOM 266 OE2 GLU A 19 -6.250 1.646 6.242 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.365 -2.192 3.622 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.485 -3.401 6.070 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.522 -1.062 4.420 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.445 -1.865 5.674 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.688 -1.236 7.335 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.824 -0.383 6.072 1.00 0.00 H new ATOM 273 N ASN A 20 -6.765 -4.983 4.723 1.00 0.00 N ATOM 274 CA ASN A 20 -7.647 -5.928 4.038 1.00 0.00 C ATOM 275 C ASN A 20 -7.057 -6.362 2.693 1.00 0.00 C ATOM 276 O ASN A 20 -7.772 -6.525 1.702 1.00 0.00 O ATOM 277 CB ASN A 20 -9.032 -5.291 3.858 1.00 0.00 C ATOM 278 CG ASN A 20 -10.099 -6.264 3.393 1.00 0.00 C ATOM 279 OD1 ASN A 20 -9.983 -7.519 3.789 1.00 0.00 O flip ATOM 280 ND2 ASN A 20 -11.036 -5.880 2.692 1.00 0.00 N flip ATOM 0 H ASN A 20 -6.431 -5.311 5.629 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.746 -6.826 4.647 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.344 -4.849 4.804 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.956 -4.478 3.136 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.092 -4.903 2.406 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.756 -6.539 2.398 1.00 0.00 H new ATOM 287 N GLY A 21 -5.743 -6.534 2.665 1.00 0.00 N ATOM 288 CA GLY A 21 -5.070 -6.976 1.457 1.00 0.00 C ATOM 289 C GLY A 21 -4.910 -5.865 0.437 1.00 0.00 C ATOM 290 O GLY A 21 -4.359 -6.081 -0.647 1.00 0.00 O ATOM 0 H GLY A 21 -5.126 -6.375 3.462 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.087 -7.370 1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.634 -7.795 1.011 1.00 0.00 H new ATOM 294 N LYS A 22 -5.364 -4.671 0.784 1.00 0.00 N ATOM 295 CA LYS A 22 -5.325 -3.546 -0.128 1.00 0.00 C ATOM 296 C LYS A 22 -4.503 -2.416 0.465 1.00 0.00 C ATOM 297 O LYS A 22 -4.581 -2.132 1.660 1.00 0.00 O ATOM 298 CB LYS A 22 -6.750 -3.069 -0.430 1.00 0.00 C ATOM 299 CG LYS A 22 -6.831 -1.882 -1.386 1.00 0.00 C ATOM 300 CD LYS A 22 -6.264 -2.210 -2.763 1.00 0.00 C ATOM 301 CE LYS A 22 -7.088 -3.270 -3.488 1.00 0.00 C ATOM 302 NZ LYS A 22 -8.485 -2.825 -3.727 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.766 -4.459 1.697 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.855 -3.862 -1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.315 -3.899 -0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.235 -2.798 0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.871 -1.571 -1.488 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.286 -1.039 -0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.231 -1.303 -3.366 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.237 -2.560 -2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.615 -3.507 -4.441 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.096 -4.188 -2.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.943 -3.468 -4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.011 -2.835 -2.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.480 -1.860 -4.114 1.00 0.00 H new ATOM 316 N CYS A 23 -3.689 -1.798 -0.370 1.00 0.00 N ATOM 317 CA CYS A 23 -2.884 -0.675 0.056 1.00 0.00 C ATOM 318 C CYS A 23 -3.698 0.604 0.008 1.00 0.00 C ATOM 319 O CYS A 23 -4.179 1.008 -1.051 1.00 0.00 O ATOM 320 CB CYS A 23 -1.648 -0.536 -0.824 1.00 0.00 C ATOM 321 SG CYS A 23 -0.392 0.582 -0.134 1.00 0.00 S ATOM 0 H CYS A 23 -3.570 -2.058 -1.349 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.564 -0.854 1.082 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.205 -1.521 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.949 -0.170 -1.806 1.00 0.00 H new ATOM 326 N VAL A 24 -3.866 1.226 1.159 1.00 0.00 N ATOM 327 CA VAL A 24 -4.610 2.466 1.254 1.00 0.00 C ATOM 328 C VAL A 24 -3.647 3.637 1.375 1.00 0.00 C ATOM 329 O VAL A 24 -3.124 3.918 2.453 1.00 0.00 O ATOM 330 CB VAL A 24 -5.561 2.452 2.468 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.427 3.704 2.496 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.425 1.201 2.459 1.00 0.00 C ATOM 0 H VAL A 24 -3.494 0.889 2.047 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.208 2.573 0.349 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.953 2.442 3.373 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.089 3.670 3.362 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.790 4.586 2.561 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.024 3.754 1.585 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.089 1.211 3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.019 1.176 1.546 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.787 0.318 2.501 1.00 0.00 H new ATOM 342 N CYS A 25 -3.399 4.306 0.265 1.00 0.00 N ATOM 343 CA CYS A 25 -2.463 5.419 0.246 1.00 0.00 C ATOM 344 C CYS A 25 -3.193 6.741 0.049 1.00 0.00 C ATOM 345 O CYS A 25 -2.902 7.501 -0.876 1.00 0.00 O ATOM 346 CB CYS A 25 -1.404 5.212 -0.843 1.00 0.00 C ATOM 347 SG CYS A 25 -2.068 4.882 -2.508 1.00 0.00 S ATOM 0 H CYS A 25 -3.831 4.100 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.958 5.457 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.773 6.100 -0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.763 4.380 -0.552 1.00 0.00 H new ATOM 352 N GLY A 26 -4.138 7.012 0.936 1.00 0.00 N ATOM 353 CA GLY A 26 -4.916 8.231 0.843 1.00 0.00 C ATOM 354 C GLY A 26 -4.395 9.316 1.760 1.00 0.00 C ATOM 355 O GLY A 26 -4.446 10.500 1.427 1.00 0.00 O ATOM 0 H GLY A 26 -4.381 6.408 1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.902 8.590 -0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.955 8.016 1.092 1.00 0.00 H new ATOM 359 N SER A 27 -3.891 8.915 2.918 1.00 0.00 N ATOM 360 CA SER A 27 -3.355 9.857 3.886 1.00 0.00 C ATOM 361 C SER A 27 -1.831 9.873 3.810 1.00 0.00 C ATOM 362 O SER A 27 -1.190 9.047 4.494 1.00 0.00 O ATOM 363 CB SER A 27 -3.811 9.475 5.295 1.00 0.00 C ATOM 364 OG SER A 27 -5.221 9.308 5.348 1.00 0.00 O ATOM 365 OXT SER A 27 -1.277 10.685 3.038 1.00 0.00 O1- ATOM 0 H SER A 27 -3.843 7.939 3.210 1.00 0.00 H new ATOM 0 HA SER A 27 -3.728 10.855 3.655 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.320 8.551 5.602 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.506 10.247 6.001 1.00 0.00 H new ATOM 0 HG SER A 27 -5.487 9.062 6.259 1.00 0.00 H new TER 371 SER A 27