USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 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 Single : A 1 CYS N :NH3+ -140:sc= 0.537 (180deg=0.0979) USER MOD Single : A 2 LYS NZ :NH3+ -153:sc= 0.222 (180deg=0.0363) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 14 ASN : amide:sc= -0.35 X(o=-0.35,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -170:sc= 0 USER MOD Single : A 22 SER OG : rot -65:sc= 0.396 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.451 -9.547 5.084 1.00 0.00 N ATOM 2 CA CYS A 1 -3.694 -8.387 4.637 1.00 0.00 C ATOM 3 C CYS A 1 -4.447 -7.665 3.539 1.00 0.00 C ATOM 4 O CYS A 1 -5.507 -8.130 3.152 1.00 0.00 O ATOM 5 CB CYS A 1 -2.276 -8.875 4.242 1.00 0.00 C ATOM 6 SG CYS A 1 -2.351 -10.176 2.968 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.380 -9.630 6.118 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.449 -9.436 4.813 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.065 -10.405 4.641 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.573 -7.643 5.425 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.690 -8.034 3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.762 -9.257 5.124 1.00 0.00 H new ATOM 11 N LYS A 2 -3.916 -6.522 3.044 1.00 0.00 N ATOM 12 CA LYS A 2 -4.627 -5.700 2.054 1.00 0.00 C ATOM 13 C LYS A 2 -4.051 -5.978 0.688 1.00 0.00 C ATOM 14 O LYS A 2 -2.964 -6.518 0.635 1.00 0.00 O ATOM 15 CB LYS A 2 -4.484 -4.209 2.470 1.00 0.00 C ATOM 16 CG LYS A 2 -4.683 -3.200 1.307 1.00 0.00 C ATOM 17 CD LYS A 2 -4.474 -1.743 1.775 1.00 0.00 C ATOM 18 CE LYS A 2 -2.980 -1.329 1.879 1.00 0.00 C ATOM 19 NZ LYS A 2 -2.885 -0.145 2.766 1.00 0.00 N ATOM 0 H LYS A 2 -3.004 -6.156 3.316 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.690 -5.939 2.015 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.210 -3.991 3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.495 -4.058 2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.983 -3.428 0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.687 -3.310 0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.981 -1.072 1.082 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.947 -1.612 2.748 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.385 -2.151 2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.581 -1.097 0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.046 0.414 2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.738 0.440 2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.804 -0.457 3.755 1.00 0.00 H new ATOM 33 N ALA A 3 -4.720 -5.636 -0.438 1.00 0.00 N ATOM 34 CA ALA A 3 -4.311 -6.152 -1.739 1.00 0.00 C ATOM 35 C ALA A 3 -3.689 -5.062 -2.583 1.00 0.00 C ATOM 36 O ALA A 3 -4.299 -4.020 -2.759 1.00 0.00 O ATOM 37 CB ALA A 3 -5.535 -6.726 -2.496 1.00 0.00 C ATOM 0 H ALA A 3 -5.529 -5.016 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.575 -6.938 -1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.217 -7.108 -3.466 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.976 -7.535 -1.914 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.275 -5.939 -2.641 1.00 0.00 H new ATOM 43 N ALA A 4 -2.471 -5.310 -3.116 1.00 0.00 N ATOM 44 CA ALA A 4 -1.819 -4.360 -4.010 1.00 0.00 C ATOM 45 C ALA A 4 -2.788 -3.814 -5.038 1.00 0.00 C ATOM 46 O ALA A 4 -3.557 -4.588 -5.586 1.00 0.00 O ATOM 47 CB ALA A 4 -0.658 -5.033 -4.789 1.00 0.00 C ATOM 0 H ALA A 4 -1.933 -6.158 -2.937 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.443 -3.555 -3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.190 -4.302 -5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.082 -5.412 -4.084 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.049 -5.859 -5.383 1.00 0.00 H new ATOM 53 N GLY A 5 -2.775 -2.476 -5.263 1.00 0.00 N ATOM 54 CA GLY A 5 -3.766 -1.818 -6.110 1.00 0.00 C ATOM 55 C GLY A 5 -4.725 -0.957 -5.316 1.00 0.00 C ATOM 56 O GLY A 5 -5.477 -0.248 -5.966 1.00 0.00 O ATOM 0 H GLY A 5 -2.083 -1.843 -4.863 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.255 -1.201 -6.849 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.329 -2.573 -6.659 1.00 0.00 H new ATOM 60 N LYS A 6 -4.738 -0.989 -3.956 1.00 0.00 N ATOM 61 CA LYS A 6 -5.750 -0.266 -3.178 1.00 0.00 C ATOM 62 C LYS A 6 -5.122 0.911 -2.449 1.00 0.00 C ATOM 63 O LYS A 6 -3.902 0.935 -2.385 1.00 0.00 O ATOM 64 CB LYS A 6 -6.427 -1.223 -2.143 1.00 0.00 C ATOM 65 CG LYS A 6 -7.838 -1.736 -2.563 1.00 0.00 C ATOM 66 CD LYS A 6 -7.861 -3.080 -3.349 1.00 0.00 C ATOM 67 CE LYS A 6 -7.046 -3.082 -4.668 1.00 0.00 C ATOM 68 NZ LYS A 6 -7.296 -4.291 -5.485 1.00 0.00 N ATOM 0 H LYS A 6 -4.062 -1.505 -3.392 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.507 0.107 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.776 -2.082 -1.981 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.513 -0.703 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.445 -1.851 -1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.316 -0.970 -3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.478 -3.869 -2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.896 -3.331 -3.579 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.299 -2.195 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.983 -3.018 -4.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.729 -4.245 -6.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.030 -5.138 -4.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.305 -4.341 -5.732 1.00 0.00 H new ATOM 82 N PRO A 7 -5.886 1.906 -1.908 1.00 0.00 N ATOM 83 CA PRO A 7 -5.257 3.053 -1.261 1.00 0.00 C ATOM 84 C PRO A 7 -4.192 2.694 -0.248 1.00 0.00 C ATOM 85 O PRO A 7 -4.507 1.966 0.681 1.00 0.00 O ATOM 86 CB PRO A 7 -6.483 3.722 -0.592 1.00 0.00 C ATOM 87 CG PRO A 7 -7.637 3.378 -1.559 1.00 0.00 C ATOM 88 CD PRO A 7 -7.348 1.908 -1.949 1.00 0.00 C ATOM 0 HA PRO A 7 -4.706 3.681 -1.961 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.663 3.327 0.408 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.349 4.799 -0.490 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.610 3.483 -1.078 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.640 4.032 -2.431 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.784 1.199 -1.245 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.736 1.657 -2.936 1.00 0.00 H new ATOM 96 N CYS A 8 -2.940 3.184 -0.428 1.00 0.00 N ATOM 97 CA CYS A 8 -1.841 2.880 0.491 1.00 0.00 C ATOM 98 C CYS A 8 -1.161 4.151 0.918 1.00 0.00 C ATOM 99 O CYS A 8 -1.016 5.023 0.076 1.00 0.00 O ATOM 100 CB CYS A 8 -0.801 1.925 -0.121 1.00 0.00 C ATOM 101 SG CYS A 8 0.012 0.751 1.029 1.00 0.00 S ATOM 0 H CYS A 8 -2.677 3.791 -1.205 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.280 2.377 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.289 1.349 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.027 2.525 -0.599 1.00 0.00 H new ATOM 106 N SER A 9 -0.752 4.263 2.199 1.00 0.00 N ATOM 107 CA SER A 9 -0.091 5.476 2.669 1.00 0.00 C ATOM 108 C SER A 9 1.247 5.100 3.272 1.00 0.00 C ATOM 109 O SER A 9 1.270 4.294 4.190 1.00 0.00 O ATOM 110 CB SER A 9 -0.969 6.139 3.764 1.00 0.00 C ATOM 111 OG SER A 9 -0.314 7.280 4.344 1.00 0.00 O ATOM 0 H SER A 9 -0.869 3.538 2.907 1.00 0.00 H new ATOM 0 HA SER A 9 0.053 6.168 1.840 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.922 6.445 3.332 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.192 5.411 4.544 1.00 0.00 H new ATOM 0 HG SER A 9 -0.892 7.676 5.029 1.00 0.00 H new ATOM 117 N ARG A 10 2.370 5.691 2.791 1.00 0.00 N ATOM 118 CA ARG A 10 3.705 5.461 3.375 1.00 0.00 C ATOM 119 C ARG A 10 3.885 5.889 4.823 1.00 0.00 C ATOM 120 O ARG A 10 5.023 6.081 5.219 1.00 0.00 O ATOM 121 CB ARG A 10 4.792 6.093 2.444 1.00 0.00 C ATOM 122 CG ARG A 10 6.241 5.523 2.576 1.00 0.00 C ATOM 123 CD ARG A 10 6.575 4.424 1.527 1.00 0.00 C ATOM 124 NE ARG A 10 7.980 4.014 1.587 1.00 0.00 N ATOM 125 CZ ARG A 10 8.538 3.199 0.715 1.00 0.00 C ATOM 126 NH1 ARG A 10 7.869 2.635 -0.266 1.00 0.00 N ATOM 127 NH2 ARG A 10 9.821 2.937 0.825 1.00 0.00 N ATOM 0 H ARG A 10 2.371 6.332 1.997 1.00 0.00 H new ATOM 0 HA ARG A 10 3.823 4.379 3.425 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.470 5.969 1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.828 7.165 2.640 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.955 6.340 2.474 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.370 5.110 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.937 3.556 1.696 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.349 4.796 0.528 1.00 0.00 H new ATOM 0 HE ARG A 10 8.557 4.379 2.345 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.872 2.822 -0.377 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.347 2.011 -0.916 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.366 3.362 1.575 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.272 2.309 0.160 1.00 0.00 H new ATOM 141 N ILE A 11 2.826 6.013 5.660 1.00 0.00 N ATOM 142 CA ILE A 11 3.007 6.036 7.111 1.00 0.00 C ATOM 143 C ILE A 11 2.645 4.669 7.652 1.00 0.00 C ATOM 144 O ILE A 11 3.406 4.142 8.449 1.00 0.00 O ATOM 145 CB ILE A 11 2.129 7.140 7.779 1.00 0.00 C ATOM 146 CG1 ILE A 11 2.263 8.502 7.029 1.00 0.00 C ATOM 147 CG2 ILE A 11 2.504 7.275 9.284 1.00 0.00 C ATOM 148 CD1 ILE A 11 1.292 9.593 7.558 1.00 0.00 C ATOM 0 H ILE A 11 1.858 6.097 5.351 1.00 0.00 H new ATOM 0 HA ILE A 11 4.045 6.273 7.343 1.00 0.00 H new ATOM 0 HB ILE A 11 1.082 6.843 7.711 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.288 8.861 7.123 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.077 8.344 5.967 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.888 8.047 9.745 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.332 6.324 9.789 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.555 7.548 9.374 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.437 10.514 6.994 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.263 9.253 7.439 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.493 9.779 8.613 1.00 0.00 H new ATOM 160 N ALA A 12 1.501 4.078 7.233 1.00 0.00 N ATOM 161 CA ALA A 12 1.089 2.776 7.740 1.00 0.00 C ATOM 162 C ALA A 12 1.006 1.824 6.570 1.00 0.00 C ATOM 163 O ALA A 12 0.151 2.053 5.729 1.00 0.00 O ATOM 164 CB ALA A 12 -0.317 2.940 8.371 1.00 0.00 C ATOM 0 H ALA A 12 0.862 4.488 6.552 1.00 0.00 H new ATOM 0 HA ALA A 12 1.792 2.394 8.480 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.655 1.980 8.761 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.269 3.665 9.183 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.017 3.290 7.613 1.00 0.00 H new ATOM 170 N TYR A 13 1.847 0.762 6.506 1.00 0.00 N ATOM 171 CA TYR A 13 1.687 -0.242 5.446 1.00 0.00 C ATOM 172 C TYR A 13 1.202 -1.531 6.092 1.00 0.00 C ATOM 173 O TYR A 13 1.911 -2.075 6.923 1.00 0.00 O ATOM 174 CB TYR A 13 3.042 -0.416 4.681 1.00 0.00 C ATOM 175 CG TYR A 13 3.770 -1.733 5.016 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.494 -1.868 6.206 1.00 0.00 C ATOM 177 CD2 TYR A 13 3.710 -2.820 4.136 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.045 -3.104 6.562 1.00 0.00 C ATOM 179 CE2 TYR A 13 4.258 -4.057 4.489 1.00 0.00 C ATOM 180 CZ TYR A 13 4.913 -4.210 5.718 1.00 0.00 C ATOM 181 OH TYR A 13 5.439 -5.444 6.117 1.00 0.00 O ATOM 0 H TYR A 13 2.615 0.588 7.155 1.00 0.00 H new ATOM 0 HA TYR A 13 0.949 0.067 4.706 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.853 -0.377 3.608 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.696 0.423 4.920 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.628 -1.014 6.853 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.235 -2.702 3.173 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.577 -3.204 7.497 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.176 -4.896 3.813 1.00 0.00 H new ATOM 0 HH TYR A 13 5.266 -6.113 5.423 1.00 0.00 H new ATOM 191 N ASN A 14 -0.005 -2.040 5.734 1.00 0.00 N ATOM 192 CA ASN A 14 -0.412 -3.402 6.098 1.00 0.00 C ATOM 193 C ASN A 14 -0.704 -4.114 4.798 1.00 0.00 C ATOM 194 O ASN A 14 -1.771 -4.700 4.692 1.00 0.00 O ATOM 195 CB ASN A 14 -1.631 -3.350 7.060 1.00 0.00 C ATOM 196 CG ASN A 14 -1.982 -4.634 7.790 1.00 0.00 C ATOM 197 OD1 ASN A 14 -2.507 -4.529 8.887 1.00 0.00 O ATOM 198 ND2 ASN A 14 -1.742 -5.856 7.258 1.00 0.00 N ATOM 0 H ASN A 14 -0.702 -1.524 5.197 1.00 0.00 H new ATOM 0 HA ASN A 14 0.363 -3.944 6.639 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.443 -2.576 7.805 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.503 -3.036 6.487 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.000 -6.697 7.775 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.303 -5.936 6.341 1.00 0.00 H new ATOM 205 N CYS A 15 0.199 -4.065 3.792 1.00 0.00 N ATOM 206 CA CYS A 15 -0.182 -4.509 2.452 1.00 0.00 C ATOM 207 C CYS A 15 0.244 -5.939 2.239 1.00 0.00 C ATOM 208 O CYS A 15 1.233 -6.357 2.821 1.00 0.00 O ATOM 209 CB CYS A 15 0.405 -3.586 1.355 1.00 0.00 C ATOM 210 SG CYS A 15 -0.348 -4.016 -0.249 1.00 0.00 S ATOM 0 H CYS A 15 1.159 -3.734 3.885 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.268 -4.451 2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.207 -2.542 1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.488 -3.702 1.306 1.00 0.00 H new ATOM 215 N CYS A 16 -0.513 -6.705 1.419 1.00 0.00 N ATOM 216 CA CYS A 16 -0.188 -8.116 1.231 1.00 0.00 C ATOM 217 C CYS A 16 1.148 -8.225 0.541 1.00 0.00 C ATOM 218 O CYS A 16 2.033 -8.851 1.103 1.00 0.00 O ATOM 219 CB CYS A 16 -1.237 -8.924 0.415 1.00 0.00 C ATOM 220 SG CYS A 16 -2.831 -9.169 1.273 1.00 0.00 S ATOM 0 H CYS A 16 -1.325 -6.373 0.898 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.175 -8.554 2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.421 -8.410 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.816 -9.899 0.170 1.00 0.00 H new ATOM 225 N THR A 17 1.298 -7.639 -0.672 1.00 0.00 N ATOM 226 CA THR A 17 2.526 -7.818 -1.438 1.00 0.00 C ATOM 227 C THR A 17 3.158 -6.483 -1.750 1.00 0.00 C ATOM 228 O THR A 17 3.030 -6.028 -2.877 1.00 0.00 O ATOM 229 CB THR A 17 2.215 -8.675 -2.696 1.00 0.00 C ATOM 230 OG1 THR A 17 1.506 -9.847 -2.255 1.00 0.00 O ATOM 231 CG2 THR A 17 3.516 -9.095 -3.439 1.00 0.00 C ATOM 0 H THR A 17 0.594 -7.054 -1.121 1.00 0.00 H new ATOM 0 HA THR A 17 3.269 -8.360 -0.853 1.00 0.00 H new ATOM 0 HB THR A 17 1.619 -8.091 -3.397 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.292 -10.410 -3.028 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.259 -9.693 -4.313 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.058 -8.204 -3.756 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.144 -9.683 -2.769 1.00 0.00 H new ATOM 239 N GLY A 18 3.866 -5.865 -0.771 1.00 0.00 N ATOM 240 CA GLY A 18 4.735 -4.732 -1.078 1.00 0.00 C ATOM 241 C GLY A 18 4.702 -3.606 -0.068 1.00 0.00 C ATOM 242 O GLY A 18 4.378 -3.843 1.084 1.00 0.00 O ATOM 0 H GLY A 18 3.845 -6.134 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.760 -5.093 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.455 -4.333 -2.053 1.00 0.00 H new ATOM 246 N SER A 19 5.082 -2.389 -0.532 1.00 0.00 N ATOM 247 CA SER A 19 5.281 -1.208 0.309 1.00 0.00 C ATOM 248 C SER A 19 4.421 -0.090 -0.224 1.00 0.00 C ATOM 249 O SER A 19 4.135 -0.115 -1.411 1.00 0.00 O ATOM 250 CB SER A 19 6.759 -0.747 0.398 1.00 0.00 C ATOM 251 OG SER A 19 7.236 -0.200 -0.842 1.00 0.00 O ATOM 0 H SER A 19 5.259 -2.210 -1.521 1.00 0.00 H new ATOM 0 HA SER A 19 4.993 -1.478 1.325 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.857 0.002 1.184 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.384 -1.593 0.684 1.00 0.00 H new ATOM 0 HG SER A 19 8.206 -0.070 -0.790 1.00 0.00 H new ATOM 257 N CYS A 20 3.962 0.882 0.598 1.00 0.00 N ATOM 258 CA CYS A 20 2.966 1.817 0.093 1.00 0.00 C ATOM 259 C CYS A 20 3.636 2.779 -0.857 1.00 0.00 C ATOM 260 O CYS A 20 4.707 3.288 -0.571 1.00 0.00 O ATOM 261 CB CYS A 20 2.309 2.721 1.160 1.00 0.00 C ATOM 262 SG CYS A 20 1.160 1.868 2.272 1.00 0.00 S ATOM 0 H CYS A 20 4.255 1.026 1.564 1.00 0.00 H new ATOM 0 HA CYS A 20 2.199 1.183 -0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.094 3.185 1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.775 3.526 0.655 1.00 0.00 H new ATOM 267 N ARG A 21 2.981 2.967 -2.024 1.00 0.00 N ATOM 268 CA ARG A 21 3.507 3.743 -3.138 1.00 0.00 C ATOM 269 C ARG A 21 2.547 4.903 -3.269 1.00 0.00 C ATOM 270 O ARG A 21 1.403 4.689 -2.908 1.00 0.00 O ATOM 271 CB ARG A 21 3.585 2.841 -4.403 1.00 0.00 C ATOM 272 CG ARG A 21 4.812 3.144 -5.307 1.00 0.00 C ATOM 273 CD ARG A 21 6.180 2.863 -4.608 1.00 0.00 C ATOM 274 NE ARG A 21 6.902 4.109 -4.336 1.00 0.00 N ATOM 275 CZ ARG A 21 7.460 4.849 -5.273 1.00 0.00 C ATOM 276 NH1 ARG A 21 7.416 4.544 -6.551 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.092 5.946 -4.920 1.00 0.00 N ATOM 0 H ARG A 21 2.059 2.572 -2.208 1.00 0.00 H new ATOM 0 HA ARG A 21 4.522 4.113 -2.993 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.622 1.797 -4.093 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.673 2.968 -4.987 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.744 2.542 -6.213 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.778 4.189 -5.616 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.011 2.326 -3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.789 2.217 -5.241 1.00 0.00 H new ATOM 0 HE ARG A 21 6.977 4.421 -3.368 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.933 3.700 -6.857 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.865 5.152 -7.236 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.144 6.211 -3.936 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.531 6.533 -5.630 1.00 0.00 H new ATOM 291 N SER A 22 2.974 6.115 -3.686 1.00 0.00 N ATOM 292 CA SER A 22 2.184 7.342 -3.527 1.00 0.00 C ATOM 293 C SER A 22 0.720 7.208 -3.909 1.00 0.00 C ATOM 294 O SER A 22 0.323 7.639 -4.981 1.00 0.00 O ATOM 295 CB SER A 22 2.825 8.456 -4.407 1.00 0.00 C ATOM 296 OG SER A 22 2.022 9.647 -4.443 1.00 0.00 O ATOM 0 H SER A 22 3.875 6.263 -4.141 1.00 0.00 H new ATOM 0 HA SER A 22 2.200 7.582 -2.464 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.815 8.698 -4.020 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.963 8.082 -5.421 1.00 0.00 H new ATOM 0 HG SER A 22 1.172 9.455 -4.891 1.00 0.00 H new ATOM 302 N GLY A 23 -0.091 6.593 -3.012 1.00 0.00 N ATOM 303 CA GLY A 23 -1.524 6.411 -3.252 1.00 0.00 C ATOM 304 C GLY A 23 -1.901 4.980 -3.568 1.00 0.00 C ATOM 305 O GLY A 23 -3.070 4.653 -3.450 1.00 0.00 O ATOM 0 H GLY A 23 0.233 6.219 -2.120 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.077 6.739 -2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.831 7.051 -4.079 1.00 0.00 H new ATOM 309 N LYS A 24 -0.941 4.136 -4.008 1.00 0.00 N ATOM 310 CA LYS A 24 -1.235 2.792 -4.509 1.00 0.00 C ATOM 311 C LYS A 24 -0.417 1.771 -3.748 1.00 0.00 C ATOM 312 O LYS A 24 0.724 2.097 -3.465 1.00 0.00 O ATOM 313 CB LYS A 24 -0.802 2.891 -6.001 1.00 0.00 C ATOM 314 CG LYS A 24 -0.745 1.564 -6.801 1.00 0.00 C ATOM 315 CD LYS A 24 -0.274 1.885 -8.250 1.00 0.00 C ATOM 316 CE LYS A 24 -0.058 0.626 -9.129 1.00 0.00 C ATOM 317 NZ LYS A 24 0.427 1.012 -10.476 1.00 0.00 N ATOM 0 H LYS A 24 0.051 4.374 -4.022 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.273 2.480 -4.394 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.490 3.566 -6.510 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.184 3.353 -6.039 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.059 0.863 -6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.726 1.088 -6.817 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.012 2.529 -8.728 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.658 2.449 -8.203 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.663 -0.038 -8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.992 0.072 -9.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.567 0.158 -11.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.275 1.628 -10.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.329 1.521 -10.387 1.00 0.00 H new ATOM 331 N CYS A 25 -0.921 0.548 -3.434 1.00 0.00 N ATOM 332 CA CYS A 25 -0.035 -0.496 -2.908 1.00 0.00 C ATOM 333 C CYS A 25 0.381 -1.360 -4.071 1.00 0.00 C ATOM 334 O CYS A 25 -0.261 -1.388 -5.108 1.00 0.00 O ATOM 335 CB CYS A 25 -0.633 -1.427 -1.814 1.00 0.00 C ATOM 336 SG CYS A 25 0.579 -2.773 -1.551 1.00 0.00 S ATOM 0 H CYS A 25 -1.899 0.278 -3.535 1.00 0.00 H new ATOM 0 HA CYS A 25 0.783 0.032 -2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.807 -0.876 -0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.595 -1.829 -2.131 1.00 0.00 H new TER 341 CYS A 25