USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 4 THR OG1 : rot -62:sc= 0.762 USER MOD Set 1.2: A 17 THR OG1 : rot 81:sc= -1.13 USER MOD Set 2.1: A 1 CYS N :NH3+ -165:sc= 1.05 (180deg=0.721) USER MOD Set 2.2: A 2 LYS NZ :NH3+ -134:sc= -0.492 (180deg=0) USER MOD Set 2.3: A 14 ASN : amide:sc= -4.23! C(o=-3.7!,f=-4!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.124 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.780 6.370 -6.140 1.00 0.00 N ATOM 2 CA CYS A 1 -3.872 5.526 -5.310 1.00 0.00 C ATOM 3 C CYS A 1 -3.949 5.941 -3.843 1.00 0.00 C ATOM 4 O CYS A 1 -4.610 6.896 -3.487 1.00 0.00 O ATOM 5 CB CYS A 1 -2.463 5.780 -5.850 1.00 0.00 C ATOM 6 SG CYS A 1 -2.230 7.551 -6.159 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.913 5.925 -7.071 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.701 6.461 -5.665 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.360 7.313 -6.264 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.147 4.473 -5.364 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.721 5.426 -5.134 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.311 5.218 -6.772 1.00 0.00 H new ATOM 13 N LYS A 2 -3.265 5.233 -2.989 1.00 0.00 N ATOM 14 CA LYS A 2 -3.283 5.589 -1.544 1.00 0.00 C ATOM 15 C LYS A 2 -2.251 6.685 -1.273 1.00 0.00 C ATOM 16 O LYS A 2 -2.588 7.832 -1.061 1.00 0.00 O ATOM 17 CB LYS A 2 -2.908 4.299 -0.815 1.00 0.00 C ATOM 18 CG LYS A 2 -4.177 3.607 -0.316 1.00 0.00 C ATOM 19 CD LYS A 2 -5.149 3.411 -1.482 1.00 0.00 C ATOM 20 CE LYS A 2 -6.180 4.542 -1.484 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.488 3.873 -1.742 1.00 0.00 N ATOM 0 H LYS A 2 -2.694 4.423 -3.230 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.250 5.969 -1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.359 3.637 -1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.249 4.521 0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.927 2.643 0.128 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.646 4.205 0.465 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.604 3.400 -2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.651 2.448 -1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.188 5.070 -0.530 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.955 5.279 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.013 4.405 -2.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.321 2.903 -2.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.043 3.844 -0.863 1.00 0.00 H new ATOM 35 N GLY A 3 -0.996 6.337 -1.284 1.00 0.00 N ATOM 36 CA GLY A 3 0.066 7.354 -1.035 1.00 0.00 C ATOM 37 C GLY A 3 1.099 6.786 -0.062 1.00 0.00 C ATOM 38 O GLY A 3 0.768 6.389 1.037 1.00 0.00 O ATOM 0 H GLY A 3 -0.657 5.390 -1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.548 7.629 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.375 8.262 -0.624 1.00 0.00 H new ATOM 42 N THR A 4 2.348 6.743 -0.454 1.00 0.00 N ATOM 43 CA THR A 4 3.395 6.201 0.458 1.00 0.00 C ATOM 44 C THR A 4 3.153 6.713 1.878 1.00 0.00 C ATOM 45 O THR A 4 2.875 7.878 2.083 1.00 0.00 O ATOM 46 CB THR A 4 4.722 6.732 -0.085 1.00 0.00 C ATOM 47 OG1 THR A 4 4.560 7.118 -1.443 1.00 0.00 O ATOM 48 CG2 THR A 4 5.787 5.638 0.015 1.00 0.00 C ATOM 0 H THR A 4 2.685 7.059 -1.363 1.00 0.00 H new ATOM 0 HA THR A 4 3.388 5.112 0.498 1.00 0.00 H new ATOM 0 HB THR A 4 5.035 7.597 0.500 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.317 6.334 -1.979 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.734 6.015 -0.372 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.912 5.346 1.058 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.475 4.772 -0.570 1.00 0.00 H new ATOM 56 N GLY A 5 3.233 5.858 2.858 1.00 0.00 N ATOM 57 CA GLY A 5 2.981 6.318 4.249 1.00 0.00 C ATOM 58 C GLY A 5 1.533 5.990 4.606 1.00 0.00 C ATOM 59 O GLY A 5 1.162 5.945 5.763 1.00 0.00 O ATOM 0 H GLY A 5 3.460 4.869 2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.664 5.826 4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.160 7.390 4.333 1.00 0.00 H new ATOM 63 N LYS A 6 0.717 5.738 3.617 1.00 0.00 N ATOM 64 CA LYS A 6 -0.701 5.387 3.898 1.00 0.00 C ATOM 65 C LYS A 6 -0.756 3.921 4.308 1.00 0.00 C ATOM 66 O LYS A 6 0.177 3.187 4.077 1.00 0.00 O ATOM 67 CB LYS A 6 -1.442 5.615 2.580 1.00 0.00 C ATOM 68 CG LYS A 6 -2.808 4.928 2.622 1.00 0.00 C ATOM 69 CD LYS A 6 -3.731 5.687 3.576 1.00 0.00 C ATOM 70 CE LYS A 6 -4.849 4.759 4.054 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.864 5.660 4.670 1.00 0.00 N ATOM 0 H LYS A 6 0.973 5.761 2.630 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.144 5.979 4.699 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.568 6.683 2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.854 5.223 1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.244 4.900 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.697 3.895 2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.163 6.058 4.429 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.156 6.556 3.073 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.275 4.194 3.224 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.477 4.032 4.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.663 5.094 5.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.433 6.179 5.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.206 6.336 3.958 1.00 0.00 H new ATOM 85 N SER A 7 -1.819 3.488 4.919 1.00 0.00 N ATOM 86 CA SER A 7 -1.889 2.058 5.345 1.00 0.00 C ATOM 87 C SER A 7 -2.774 1.243 4.400 1.00 0.00 C ATOM 88 O SER A 7 -3.897 1.609 4.115 1.00 0.00 O ATOM 89 CB SER A 7 -2.493 2.087 6.747 1.00 0.00 C ATOM 90 OG SER A 7 -3.797 2.652 6.686 1.00 0.00 O ATOM 0 H SER A 7 -2.638 4.053 5.143 1.00 0.00 H new ATOM 0 HA SER A 7 -0.906 1.588 5.329 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.540 1.078 7.156 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.862 2.672 7.415 1.00 0.00 H new ATOM 0 HG SER A 7 -4.188 2.670 7.584 1.00 0.00 H new ATOM 96 N CYS A 8 -2.283 0.128 3.924 1.00 0.00 N ATOM 97 CA CYS A 8 -3.110 -0.718 3.011 1.00 0.00 C ATOM 98 C CYS A 8 -2.985 -2.190 3.409 1.00 0.00 C ATOM 99 O CYS A 8 -2.237 -2.540 4.300 1.00 0.00 O ATOM 100 CB CYS A 8 -2.550 -0.489 1.605 1.00 0.00 C ATOM 101 SG CYS A 8 -0.772 -0.812 1.602 1.00 0.00 S ATOM 0 H CYS A 8 -1.350 -0.232 4.126 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.167 -0.458 3.061 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.050 -1.144 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.744 0.535 1.287 1.00 0.00 H new ATOM 106 N SER A 9 -3.716 -3.053 2.760 1.00 0.00 N ATOM 107 CA SER A 9 -3.643 -4.503 3.108 1.00 0.00 C ATOM 108 C SER A 9 -3.076 -5.309 1.938 1.00 0.00 C ATOM 109 O SER A 9 -2.566 -4.763 0.981 1.00 0.00 O ATOM 110 CB SER A 9 -5.088 -4.911 3.383 1.00 0.00 C ATOM 111 OG SER A 9 -5.844 -4.796 2.185 1.00 0.00 O ATOM 0 H SER A 9 -4.360 -2.819 2.005 1.00 0.00 H new ATOM 0 HA SER A 9 -2.991 -4.688 3.962 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.125 -5.936 3.753 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.516 -4.276 4.159 1.00 0.00 H new ATOM 0 HG SER A 9 -6.772 -5.059 2.357 1.00 0.00 H new ATOM 117 N ARG A 10 -3.180 -6.609 1.998 1.00 0.00 N ATOM 118 CA ARG A 10 -2.661 -7.453 0.885 1.00 0.00 C ATOM 119 C ARG A 10 -3.770 -7.694 -0.128 1.00 0.00 C ATOM 120 O ARG A 10 -3.830 -8.709 -0.793 1.00 0.00 O ATOM 121 CB ARG A 10 -2.212 -8.763 1.535 1.00 0.00 C ATOM 122 CG ARG A 10 -3.440 -9.573 1.958 1.00 0.00 C ATOM 123 CD ARG A 10 -3.006 -10.984 2.356 1.00 0.00 C ATOM 124 NE ARG A 10 -3.571 -11.191 3.718 1.00 0.00 N ATOM 125 CZ ARG A 10 -3.107 -12.146 4.478 1.00 0.00 C ATOM 126 NH1 ARG A 10 -1.905 -12.058 4.976 1.00 0.00 N ATOM 127 NH2 ARG A 10 -3.849 -13.188 4.740 1.00 0.00 N ATOM 0 H ARG A 10 -3.603 -7.123 2.771 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.836 -6.981 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.607 -9.339 0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.585 -8.555 2.402 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.940 -9.085 2.794 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.158 -9.619 1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.386 -11.726 1.654 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.920 -11.076 2.361 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.320 -10.587 4.057 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.327 -11.243 4.772 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.543 -12.804 5.570 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.790 -13.255 4.351 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.488 -13.935 5.333 1.00 0.00 H new ATOM 141 N ILE A 11 -4.635 -6.741 -0.247 1.00 0.00 N ATOM 142 CA ILE A 11 -5.761 -6.847 -1.215 1.00 0.00 C ATOM 143 C ILE A 11 -5.904 -5.525 -1.961 1.00 0.00 C ATOM 144 O ILE A 11 -5.998 -5.483 -3.172 1.00 0.00 O ATOM 145 CB ILE A 11 -7.004 -7.120 -0.368 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.904 -8.517 0.249 1.00 0.00 C ATOM 147 CG2 ILE A 11 -8.248 -7.040 -1.254 1.00 0.00 C ATOM 148 CD1 ILE A 11 -7.950 -8.662 1.356 1.00 0.00 C ATOM 0 H ILE A 11 -4.615 -5.875 0.292 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.605 -7.633 -1.954 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.075 -6.378 0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.062 -9.276 -0.517 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.905 -8.676 0.655 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.136 -7.234 -0.653 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.318 -6.045 -1.694 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.178 -7.784 -2.048 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.879 -9.657 1.796 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.771 -7.911 2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.946 -8.521 0.936 1.00 0.00 H new ATOM 160 N ALA A 12 -5.905 -4.442 -1.236 1.00 0.00 N ATOM 161 CA ALA A 12 -6.024 -3.109 -1.886 1.00 0.00 C ATOM 162 C ALA A 12 -4.656 -2.672 -2.410 1.00 0.00 C ATOM 163 O ALA A 12 -3.980 -1.856 -1.814 1.00 0.00 O ATOM 164 CB ALA A 12 -6.503 -2.165 -0.781 1.00 0.00 C ATOM 0 H ALA A 12 -5.828 -4.423 -0.219 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.710 -3.116 -2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.615 -1.159 -1.185 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.463 -2.511 -0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.773 -2.152 0.028 1.00 0.00 H new ATOM 170 N TYR A 13 -4.241 -3.215 -3.519 1.00 0.00 N ATOM 171 CA TYR A 13 -2.916 -2.843 -4.084 1.00 0.00 C ATOM 172 C TYR A 13 -3.004 -1.496 -4.803 1.00 0.00 C ATOM 173 O TYR A 13 -2.536 -1.341 -5.913 1.00 0.00 O ATOM 174 CB TYR A 13 -2.552 -3.959 -5.076 1.00 0.00 C ATOM 175 CG TYR A 13 -3.763 -4.347 -5.895 1.00 0.00 C ATOM 176 CD1 TYR A 13 -4.246 -3.488 -6.890 1.00 0.00 C ATOM 177 CD2 TYR A 13 -4.407 -5.565 -5.651 1.00 0.00 C ATOM 178 CE1 TYR A 13 -5.373 -3.848 -7.639 1.00 0.00 C ATOM 179 CE2 TYR A 13 -5.533 -5.927 -6.401 1.00 0.00 C ATOM 180 CZ TYR A 13 -6.016 -5.067 -7.395 1.00 0.00 C ATOM 181 OH TYR A 13 -7.127 -5.422 -8.134 1.00 0.00 O ATOM 0 H TYR A 13 -4.765 -3.903 -4.060 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.162 -2.742 -3.304 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.751 -3.623 -5.735 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.176 -4.828 -4.535 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.749 -2.548 -7.080 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.035 -6.227 -4.883 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.746 -3.185 -8.405 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.028 -6.868 -6.213 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.450 -6.299 -7.838 1.00 0.00 H new ATOM 191 N ASN A 14 -3.595 -0.518 -4.175 1.00 0.00 N ATOM 192 CA ASN A 14 -3.708 0.818 -4.821 1.00 0.00 C ATOM 193 C ASN A 14 -2.746 1.801 -4.158 1.00 0.00 C ATOM 194 O ASN A 14 -3.099 2.920 -3.843 1.00 0.00 O ATOM 195 CB ASN A 14 -5.161 1.240 -4.601 1.00 0.00 C ATOM 196 CG ASN A 14 -5.427 2.559 -5.328 1.00 0.00 C ATOM 197 OD1 ASN A 14 -4.944 2.770 -6.422 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.181 3.460 -4.760 1.00 0.00 N ATOM 0 H ASN A 14 -4.004 -0.587 -3.243 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.452 0.795 -5.880 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.835 0.467 -4.970 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.360 1.354 -3.535 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.366 4.344 -5.235 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.586 3.281 -3.841 1.00 0.00 H new ATOM 205 N CYS A 15 -1.528 1.389 -3.953 1.00 0.00 N ATOM 206 CA CYS A 15 -0.530 2.298 -3.318 1.00 0.00 C ATOM 207 C CYS A 15 0.123 3.173 -4.388 1.00 0.00 C ATOM 208 O CYS A 15 0.721 2.681 -5.324 1.00 0.00 O ATOM 209 CB CYS A 15 0.511 1.378 -2.678 1.00 0.00 C ATOM 210 SG CYS A 15 0.083 1.084 -0.943 1.00 0.00 S ATOM 0 H CYS A 15 -1.178 0.462 -4.197 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.986 2.961 -2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.554 0.432 -3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.501 1.830 -2.747 1.00 0.00 H new ATOM 215 N CYS A 16 0.009 4.464 -4.264 1.00 0.00 N ATOM 216 CA CYS A 16 0.616 5.361 -5.278 1.00 0.00 C ATOM 217 C CYS A 16 2.119 5.098 -5.384 1.00 0.00 C ATOM 218 O CYS A 16 2.765 5.505 -6.328 1.00 0.00 O ATOM 219 CB CYS A 16 0.349 6.777 -4.769 1.00 0.00 C ATOM 220 SG CYS A 16 -0.225 7.808 -6.142 1.00 0.00 S ATOM 0 H CYS A 16 -0.479 4.936 -3.503 1.00 0.00 H new ATOM 0 HA CYS A 16 0.197 5.204 -6.272 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.400 6.756 -3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.257 7.198 -4.338 1.00 0.00 H new ATOM 225 N THR A 17 2.681 4.421 -4.421 1.00 0.00 N ATOM 226 CA THR A 17 4.143 4.135 -4.467 1.00 0.00 C ATOM 227 C THR A 17 4.414 2.883 -5.302 1.00 0.00 C ATOM 228 O THR A 17 5.522 2.639 -5.735 1.00 0.00 O ATOM 229 CB THR A 17 4.554 3.911 -3.014 1.00 0.00 C ATOM 230 OG1 THR A 17 4.055 4.974 -2.213 1.00 0.00 O ATOM 231 CG2 THR A 17 6.079 3.867 -2.916 1.00 0.00 C ATOM 0 H THR A 17 2.192 4.054 -3.605 1.00 0.00 H new ATOM 0 HA THR A 17 4.705 4.948 -4.926 1.00 0.00 H new ATOM 0 HB THR A 17 4.142 2.966 -2.660 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.112 4.810 -2.002 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.372 3.707 -1.878 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.460 3.051 -3.531 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.494 4.811 -3.269 1.00 0.00 H new ATOM 239 N GLY A 18 3.409 2.093 -5.534 1.00 0.00 N ATOM 240 CA GLY A 18 3.602 0.858 -6.344 1.00 0.00 C ATOM 241 C GLY A 18 2.887 -0.320 -5.679 1.00 0.00 C ATOM 242 O GLY A 18 1.760 -0.635 -6.002 1.00 0.00 O ATOM 0 H GLY A 18 2.458 2.247 -5.198 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.213 1.009 -7.351 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.665 0.640 -6.443 1.00 0.00 H new ATOM 246 N SER A 19 3.535 -0.975 -4.754 1.00 0.00 N ATOM 247 CA SER A 19 2.888 -2.134 -4.074 1.00 0.00 C ATOM 248 C SER A 19 2.517 -1.766 -2.634 1.00 0.00 C ATOM 249 O SER A 19 3.016 -0.806 -2.082 1.00 0.00 O ATOM 250 CB SER A 19 3.939 -3.243 -4.094 1.00 0.00 C ATOM 251 OG SER A 19 4.101 -3.712 -5.427 1.00 0.00 O ATOM 0 H SER A 19 4.481 -0.759 -4.440 1.00 0.00 H new ATOM 0 HA SER A 19 1.966 -2.440 -4.568 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.888 -2.868 -3.710 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.633 -4.062 -3.443 1.00 0.00 H new ATOM 0 HG SER A 19 4.776 -4.422 -5.444 1.00 0.00 H new ATOM 257 N CYS A 20 1.643 -2.519 -2.025 1.00 0.00 N ATOM 258 CA CYS A 20 1.238 -2.214 -0.632 1.00 0.00 C ATOM 259 C CYS A 20 2.294 -2.716 0.357 1.00 0.00 C ATOM 260 O CYS A 20 2.428 -3.902 0.587 1.00 0.00 O ATOM 261 CB CYS A 20 -0.080 -2.946 -0.436 1.00 0.00 C ATOM 262 SG CYS A 20 -0.616 -2.802 1.289 1.00 0.00 S ATOM 0 H CYS A 20 1.192 -3.335 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 20 1.137 -1.143 -0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.839 -2.529 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.034 -3.996 -0.704 1.00 0.00 H new ATOM 267 N ARG A 21 3.043 -1.823 0.946 1.00 0.00 N ATOM 268 CA ARG A 21 4.084 -2.253 1.922 1.00 0.00 C ATOM 269 C ARG A 21 3.448 -3.131 2.997 1.00 0.00 C ATOM 270 O ARG A 21 2.260 -3.380 2.974 1.00 0.00 O ATOM 271 CB ARG A 21 4.622 -0.958 2.531 1.00 0.00 C ATOM 272 CG ARG A 21 5.986 -1.224 3.171 1.00 0.00 C ATOM 273 CD ARG A 21 5.871 -1.108 4.692 1.00 0.00 C ATOM 274 NE ARG A 21 7.262 -1.275 5.198 1.00 0.00 N ATOM 275 CZ ARG A 21 7.522 -1.108 6.466 1.00 0.00 C ATOM 276 NH1 ARG A 21 6.865 -1.788 7.363 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.440 -0.259 6.837 1.00 0.00 N ATOM 0 H ARG A 21 2.979 -0.816 0.794 1.00 0.00 H new ATOM 0 HA ARG A 21 4.878 -2.836 1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.713 -0.192 1.761 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.925 -0.578 3.278 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.339 -2.218 2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.720 -0.511 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.458 -0.142 4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.209 -1.873 5.097 1.00 0.00 H new ATOM 0 HE ARG A 21 8.013 -1.520 4.552 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.146 -2.452 7.074 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.069 -1.656 8.354 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.955 0.274 6.136 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.643 -0.128 7.828 1.00 0.00 H new ATOM 291 N SER A 22 4.226 -3.601 3.936 1.00 0.00 N ATOM 292 CA SER A 22 3.679 -4.468 5.015 1.00 0.00 C ATOM 293 C SER A 22 2.668 -3.696 5.865 1.00 0.00 C ATOM 294 O SER A 22 2.816 -3.568 7.063 1.00 0.00 O ATOM 295 CB SER A 22 4.891 -4.864 5.855 1.00 0.00 C ATOM 296 OG SER A 22 5.006 -6.281 5.871 1.00 0.00 O ATOM 0 H SER A 22 5.227 -3.418 4.000 1.00 0.00 H new ATOM 0 HA SER A 22 3.154 -5.336 4.616 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.796 -4.418 5.442 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.784 -4.484 6.871 1.00 0.00 H new ATOM 0 HG SER A 22 5.784 -6.540 6.408 1.00 0.00 H new ATOM 302 N GLY A 23 1.645 -3.182 5.248 1.00 0.00 N ATOM 303 CA GLY A 23 0.622 -2.418 6.002 1.00 0.00 C ATOM 304 C GLY A 23 0.675 -0.951 5.582 1.00 0.00 C ATOM 305 O GLY A 23 -0.019 -0.118 6.130 1.00 0.00 O ATOM 0 H GLY A 23 1.474 -3.260 4.246 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.370 -2.828 5.809 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.801 -2.508 7.073 1.00 0.00 H new ATOM 309 N LYS A 24 1.481 -0.616 4.606 1.00 0.00 N ATOM 310 CA LYS A 24 1.542 0.811 4.183 1.00 0.00 C ATOM 311 C LYS A 24 1.808 0.938 2.688 1.00 0.00 C ATOM 312 O LYS A 24 1.785 -0.021 1.948 1.00 0.00 O ATOM 313 CB LYS A 24 2.702 1.438 4.952 1.00 0.00 C ATOM 314 CG LYS A 24 2.183 2.566 5.845 1.00 0.00 C ATOM 315 CD LYS A 24 2.857 2.479 7.215 1.00 0.00 C ATOM 316 CE LYS A 24 4.011 3.481 7.282 1.00 0.00 C ATOM 317 NZ LYS A 24 5.245 2.665 7.105 1.00 0.00 N ATOM 0 H LYS A 24 2.087 -1.257 4.094 1.00 0.00 H new ATOM 0 HA LYS A 24 0.592 1.304 4.389 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.199 0.681 5.559 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.445 1.826 4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.390 3.533 5.386 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.101 2.490 5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.133 2.689 8.002 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.229 1.469 7.386 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.923 4.237 6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.020 4.008 8.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.079 3.285 7.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.306 1.959 7.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.212 2.181 6.185 1.00 0.00 H new ATOM 331 N CYS A 25 2.075 2.134 2.251 1.00 0.00 N ATOM 332 CA CYS A 25 2.354 2.364 0.807 1.00 0.00 C ATOM 333 C CYS A 25 3.821 2.753 0.609 1.00 0.00 C ATOM 334 O CYS A 25 4.359 2.447 -0.442 1.00 0.00 O ATOM 335 CB CYS A 25 1.435 3.519 0.416 1.00 0.00 C ATOM 336 SG CYS A 25 -0.194 2.927 -0.152 1.00 0.00 S ATOM 337 OXT CYS A 25 4.383 3.348 1.514 1.00 0.00 O ATOM 0 H CYS A 25 2.112 2.969 2.836 1.00 0.00 H new ATOM 0 HA CYS A 25 2.178 1.476 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.303 4.183 1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.904 4.105 -0.374 1.00 0.00 H new