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 2 LYS NZ :NH3+ -156:sc= -0.0747 (180deg=-0.588) USER MOD Set 1.2: A 14 ASN : amide:sc= -5.39! C(o=-5.5!,f=-5.3!) USER MOD Single : A 1 CYS N :NH3+ -171:sc= 1.05 (180deg=0.661) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.225 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0905 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0493 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -160: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 -5.003 6.475 -5.955 1.00 0.00 N ATOM 2 CA CYS A 1 -4.045 5.670 -5.141 1.00 0.00 C ATOM 3 C CYS A 1 -3.962 6.217 -3.719 1.00 0.00 C ATOM 4 O CYS A 1 -4.476 7.275 -3.415 1.00 0.00 O ATOM 5 CB CYS A 1 -2.685 5.811 -5.832 1.00 0.00 C ATOM 6 SG CYS A 1 -2.438 7.524 -6.377 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.164 6.004 -6.868 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.905 6.560 -5.445 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.608 7.423 -6.120 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.361 4.629 -5.073 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.888 5.521 -5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.631 5.138 -6.687 1.00 0.00 H new ATOM 13 N LYS A 2 -3.306 5.505 -2.850 1.00 0.00 N ATOM 14 CA LYS A 2 -3.173 5.985 -1.446 1.00 0.00 C ATOM 15 C LYS A 2 -2.002 6.965 -1.349 1.00 0.00 C ATOM 16 O LYS A 2 -2.166 8.162 -1.475 1.00 0.00 O ATOM 17 CB LYS A 2 -2.895 4.729 -0.624 1.00 0.00 C ATOM 18 CG LYS A 2 -4.215 4.032 -0.292 1.00 0.00 C ATOM 19 CD LYS A 2 -3.968 2.535 -0.095 1.00 0.00 C ATOM 20 CE LYS A 2 -4.697 1.750 -1.187 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.145 1.942 -0.894 1.00 0.00 N ATOM 0 H LYS A 2 -2.856 4.612 -3.049 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.062 6.508 -1.093 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.245 4.054 -1.181 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.370 4.992 0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.648 4.462 0.611 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.934 4.190 -1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.899 2.324 -0.132 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.320 2.224 0.888 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.442 2.123 -2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.425 0.695 -1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.689 1.156 -1.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.291 1.966 0.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.467 2.839 -1.310 1.00 0.00 H new ATOM 35 N GLY A 3 -0.820 6.463 -1.130 1.00 0.00 N ATOM 36 CA GLY A 3 0.366 7.360 -1.029 1.00 0.00 C ATOM 37 C GLY A 3 1.355 6.777 -0.022 1.00 0.00 C ATOM 38 O GLY A 3 0.986 6.415 1.078 1.00 0.00 O ATOM 0 H GLY A 3 -0.623 5.469 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.841 7.465 -2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.057 8.357 -0.717 1.00 0.00 H new ATOM 42 N THR A 4 2.608 6.677 -0.385 1.00 0.00 N ATOM 43 CA THR A 4 3.611 6.111 0.561 1.00 0.00 C ATOM 44 C THR A 4 3.359 6.657 1.965 1.00 0.00 C ATOM 45 O THR A 4 3.279 7.852 2.174 1.00 0.00 O ATOM 46 CB THR A 4 4.975 6.569 0.039 1.00 0.00 C ATOM 47 OG1 THR A 4 4.819 7.166 -1.242 1.00 0.00 O ATOM 48 CG2 THR A 4 5.905 5.360 -0.066 1.00 0.00 C ATOM 0 H THR A 4 2.977 6.962 -1.292 1.00 0.00 H new ATOM 0 HA THR A 4 3.555 5.024 0.620 1.00 0.00 H new ATOM 0 HB THR A 4 5.403 7.300 0.725 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.693 7.460 -1.574 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.878 5.681 -0.437 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.024 4.906 0.918 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.477 4.630 -0.753 1.00 0.00 H new ATOM 56 N GLY A 5 3.208 5.792 2.928 1.00 0.00 N ATOM 57 CA GLY A 5 2.932 6.267 4.309 1.00 0.00 C ATOM 58 C GLY A 5 1.476 5.955 4.639 1.00 0.00 C ATOM 59 O GLY A 5 1.078 5.922 5.787 1.00 0.00 O ATOM 0 H GLY A 5 3.264 4.780 2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.596 5.776 5.020 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.118 7.338 4.387 1.00 0.00 H new ATOM 63 N LYS A 6 0.678 5.705 3.633 1.00 0.00 N ATOM 64 CA LYS A 6 -0.751 5.371 3.881 1.00 0.00 C ATOM 65 C LYS A 6 -0.841 3.911 4.298 1.00 0.00 C ATOM 66 O LYS A 6 0.033 3.131 4.001 1.00 0.00 O ATOM 67 CB LYS A 6 -1.456 5.588 2.544 1.00 0.00 C ATOM 68 CG LYS A 6 -2.970 5.552 2.751 1.00 0.00 C ATOM 69 CD LYS A 6 -3.449 6.913 3.256 1.00 0.00 C ATOM 70 CE LYS A 6 -3.295 7.951 2.142 1.00 0.00 C ATOM 71 NZ LYS A 6 -4.663 8.119 1.577 1.00 0.00 N ATOM 0 H LYS A 6 0.957 5.718 2.652 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.200 5.978 4.667 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.160 6.546 2.117 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.157 4.816 1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.470 5.303 1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.231 4.774 3.468 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.491 6.851 3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.871 7.213 4.130 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.911 8.894 2.532 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.593 7.611 1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.637 8.817 0.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.000 7.207 1.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.308 8.450 2.322 1.00 0.00 H new ATOM 85 N SER A 7 -1.875 3.537 4.988 1.00 0.00 N ATOM 86 CA SER A 7 -1.991 2.117 5.437 1.00 0.00 C ATOM 87 C SER A 7 -2.900 1.311 4.506 1.00 0.00 C ATOM 88 O SER A 7 -4.017 1.696 4.226 1.00 0.00 O ATOM 89 CB SER A 7 -2.597 2.191 6.839 1.00 0.00 C ATOM 90 OG SER A 7 -3.062 3.514 7.087 1.00 0.00 O ATOM 0 H SER A 7 -2.646 4.146 5.263 1.00 0.00 H new ATOM 0 HA SER A 7 -1.023 1.616 5.429 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.420 1.482 6.929 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.852 1.910 7.584 1.00 0.00 H new ATOM 0 HG SER A 7 -3.452 3.561 7.985 1.00 0.00 H new ATOM 96 N CYS A 8 -2.433 0.179 4.041 1.00 0.00 N ATOM 97 CA CYS A 8 -3.286 -0.665 3.146 1.00 0.00 C ATOM 98 C CYS A 8 -3.081 -2.146 3.481 1.00 0.00 C ATOM 99 O CYS A 8 -2.210 -2.502 4.250 1.00 0.00 O ATOM 100 CB CYS A 8 -2.832 -0.359 1.714 1.00 0.00 C ATOM 101 SG CYS A 8 -1.031 -0.435 1.619 1.00 0.00 S ATOM 0 H CYS A 8 -1.505 -0.196 4.240 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.347 -0.449 3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.273 -1.076 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.180 0.630 1.415 1.00 0.00 H new ATOM 106 N SER A 9 -3.881 -3.010 2.920 1.00 0.00 N ATOM 107 CA SER A 9 -3.737 -4.466 3.220 1.00 0.00 C ATOM 108 C SER A 9 -2.995 -5.183 2.088 1.00 0.00 C ATOM 109 O SER A 9 -2.504 -4.568 1.165 1.00 0.00 O ATOM 110 CB SER A 9 -5.169 -4.986 3.330 1.00 0.00 C ATOM 111 OG SER A 9 -5.729 -5.096 2.029 1.00 0.00 O ATOM 0 H SER A 9 -4.628 -2.773 2.267 1.00 0.00 H new ATOM 0 HA SER A 9 -3.161 -4.640 4.129 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.179 -5.957 3.826 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.768 -4.310 3.940 1.00 0.00 H new ATOM 0 HG SER A 9 -6.648 -5.431 2.095 1.00 0.00 H new ATOM 117 N ARG A 10 -2.929 -6.487 2.142 1.00 0.00 N ATOM 118 CA ARG A 10 -2.231 -7.246 1.062 1.00 0.00 C ATOM 119 C ARG A 10 -3.229 -7.617 -0.021 1.00 0.00 C ATOM 120 O ARG A 10 -3.096 -8.604 -0.717 1.00 0.00 O ATOM 121 CB ARG A 10 -1.663 -8.494 1.738 1.00 0.00 C ATOM 122 CG ARG A 10 -1.057 -8.105 3.084 1.00 0.00 C ATOM 123 CD ARG A 10 -0.512 -9.353 3.782 1.00 0.00 C ATOM 124 NE ARG A 10 -1.320 -9.478 5.026 1.00 0.00 N ATOM 125 CZ ARG A 10 -0.815 -9.111 6.173 1.00 0.00 C ATOM 126 NH1 ARG A 10 -0.051 -8.054 6.242 1.00 0.00 N ATOM 127 NH2 ARG A 10 -1.074 -9.802 7.249 1.00 0.00 N ATOM 0 H ARG A 10 -3.328 -7.059 2.886 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.440 -6.666 0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.450 -9.235 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.905 -8.953 1.103 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.257 -7.379 2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.811 -7.627 3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.617 -10.236 3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.549 -9.248 4.009 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.269 -9.850 4.982 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.151 -7.515 5.400 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.343 -7.767 7.138 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.670 -10.628 7.194 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.680 -9.516 8.146 1.00 0.00 H new ATOM 141 N ILE A 11 -4.218 -6.803 -0.162 1.00 0.00 N ATOM 142 CA ILE A 11 -5.262 -7.035 -1.200 1.00 0.00 C ATOM 143 C ILE A 11 -5.491 -5.741 -1.974 1.00 0.00 C ATOM 144 O ILE A 11 -5.499 -5.718 -3.188 1.00 0.00 O ATOM 145 CB ILE A 11 -6.524 -7.426 -0.435 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.298 -8.754 0.290 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.685 -7.574 -1.419 1.00 0.00 C ATOM 148 CD1 ILE A 11 -7.301 -8.885 1.438 1.00 0.00 C ATOM 0 H ILE A 11 -4.359 -5.967 0.405 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.976 -7.808 -1.913 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.759 -6.653 0.297 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.415 -9.585 -0.406 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.280 -8.802 0.675 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.588 -7.853 -0.877 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.849 -6.627 -1.934 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.447 -8.347 -2.149 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.141 -9.831 1.955 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.163 -8.061 2.138 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.315 -8.857 1.040 1.00 0.00 H new ATOM 160 N ALA A 12 -5.668 -4.661 -1.268 1.00 0.00 N ATOM 161 CA ALA A 12 -5.884 -3.352 -1.943 1.00 0.00 C ATOM 162 C ALA A 12 -4.539 -2.779 -2.388 1.00 0.00 C ATOM 163 O ALA A 12 -3.988 -1.898 -1.759 1.00 0.00 O ATOM 164 CB ALA A 12 -6.529 -2.458 -0.884 1.00 0.00 C ATOM 0 H ALA A 12 -5.672 -4.628 -0.249 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.511 -3.436 -2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.720 -1.472 -1.307 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.470 -2.901 -0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.858 -2.363 -0.030 1.00 0.00 H new ATOM 170 N TYR A 13 -4.002 -3.285 -3.462 1.00 0.00 N ATOM 171 CA TYR A 13 -2.685 -2.784 -3.946 1.00 0.00 C ATOM 172 C TYR A 13 -2.852 -1.453 -4.681 1.00 0.00 C ATOM 173 O TYR A 13 -2.340 -1.263 -5.765 1.00 0.00 O ATOM 174 CB TYR A 13 -2.147 -3.861 -4.901 1.00 0.00 C ATOM 175 CG TYR A 13 -3.259 -4.385 -5.784 1.00 0.00 C ATOM 176 CD1 TYR A 13 -3.808 -3.577 -6.788 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.743 -5.684 -5.591 1.00 0.00 C ATOM 178 CE1 TYR A 13 -4.839 -4.068 -7.596 1.00 0.00 C ATOM 179 CE2 TYR A 13 -4.774 -6.175 -6.400 1.00 0.00 C ATOM 180 CZ TYR A 13 -5.323 -5.369 -7.402 1.00 0.00 C ATOM 181 OH TYR A 13 -6.341 -5.854 -8.199 1.00 0.00 O ATOM 0 H TYR A 13 -4.418 -4.025 -4.027 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.999 -2.606 -3.117 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.350 -3.445 -5.517 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.712 -4.680 -4.328 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.435 -2.575 -6.938 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.321 -6.308 -4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.262 -3.444 -8.370 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.146 -7.178 -6.250 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.556 -6.772 -7.932 1.00 0.00 H new ATOM 191 N ASN A 14 -3.556 -0.524 -4.094 1.00 0.00 N ATOM 192 CA ASN A 14 -3.746 0.793 -4.761 1.00 0.00 C ATOM 193 C ASN A 14 -2.790 1.829 -4.166 1.00 0.00 C ATOM 194 O ASN A 14 -3.172 2.942 -3.863 1.00 0.00 O ATOM 195 CB ASN A 14 -5.201 1.173 -4.487 1.00 0.00 C ATOM 196 CG ASN A 14 -5.463 2.589 -5.000 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.166 2.900 -6.136 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.009 3.468 -4.204 1.00 0.00 N ATOM 0 H ASN A 14 -4.006 -0.620 -3.184 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.536 0.750 -5.830 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.871 0.467 -4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.407 1.118 -3.418 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.186 4.416 -4.536 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.258 3.207 -3.250 1.00 0.00 H new ATOM 205 N CYS A 15 -1.547 1.470 -4.011 1.00 0.00 N ATOM 206 CA CYS A 15 -0.556 2.436 -3.450 1.00 0.00 C ATOM 207 C CYS A 15 0.091 3.225 -4.588 1.00 0.00 C ATOM 208 O CYS A 15 0.706 2.664 -5.474 1.00 0.00 O ATOM 209 CB CYS A 15 0.492 1.582 -2.734 1.00 0.00 C ATOM 210 SG CYS A 15 -0.044 1.249 -1.036 1.00 0.00 S ATOM 0 H CYS A 15 -1.172 0.551 -4.247 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.019 3.153 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.638 0.644 -3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.452 2.098 -2.727 1.00 0.00 H new ATOM 215 N CYS A 16 -0.053 4.520 -4.584 1.00 0.00 N ATOM 216 CA CYS A 16 0.540 5.338 -5.672 1.00 0.00 C ATOM 217 C CYS A 16 2.044 5.068 -5.801 1.00 0.00 C ATOM 218 O CYS A 16 2.658 5.406 -6.793 1.00 0.00 O ATOM 219 CB CYS A 16 0.284 6.786 -5.260 1.00 0.00 C ATOM 220 SG CYS A 16 -0.442 7.685 -6.653 1.00 0.00 S ATOM 0 H CYS A 16 -0.558 5.047 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 16 0.103 5.104 -6.643 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.387 6.819 -4.402 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.217 7.259 -4.953 1.00 0.00 H new ATOM 225 N THR A 17 2.644 4.463 -4.811 1.00 0.00 N ATOM 226 CA THR A 17 4.108 4.181 -4.894 1.00 0.00 C ATOM 227 C THR A 17 4.354 2.832 -5.572 1.00 0.00 C ATOM 228 O THR A 17 5.459 2.514 -5.966 1.00 0.00 O ATOM 229 CB THR A 17 4.595 4.153 -3.444 1.00 0.00 C ATOM 230 OG1 THR A 17 6.009 4.020 -3.423 1.00 0.00 O ATOM 231 CG2 THR A 17 3.959 2.972 -2.710 1.00 0.00 C ATOM 0 H THR A 17 2.188 4.153 -3.953 1.00 0.00 H new ATOM 0 HA THR A 17 4.636 4.930 -5.484 1.00 0.00 H new ATOM 0 HB THR A 17 4.309 5.081 -2.948 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.293 3.688 -2.546 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.308 2.955 -1.677 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.874 3.076 -2.725 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.241 2.042 -3.204 1.00 0.00 H new ATOM 239 N GLY A 18 3.330 2.043 -5.714 1.00 0.00 N ATOM 240 CA GLY A 18 3.494 0.715 -6.371 1.00 0.00 C ATOM 241 C GLY A 18 2.743 -0.352 -5.574 1.00 0.00 C ATOM 242 O GLY A 18 1.528 -0.385 -5.555 1.00 0.00 O ATOM 0 H GLY A 18 2.383 2.259 -5.403 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.114 0.754 -7.392 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.551 0.458 -6.434 1.00 0.00 H new ATOM 246 N SER A 19 3.455 -1.228 -4.918 1.00 0.00 N ATOM 247 CA SER A 19 2.778 -2.293 -4.125 1.00 0.00 C ATOM 248 C SER A 19 2.487 -1.796 -2.710 1.00 0.00 C ATOM 249 O SER A 19 3.121 -0.885 -2.216 1.00 0.00 O ATOM 250 CB SER A 19 3.768 -3.456 -4.089 1.00 0.00 C ATOM 251 OG SER A 19 3.052 -4.682 -4.044 1.00 0.00 O ATOM 0 H SER A 19 4.475 -1.252 -4.897 1.00 0.00 H new ATOM 0 HA SER A 19 1.823 -2.585 -4.562 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.410 -3.429 -4.969 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.417 -3.369 -3.218 1.00 0.00 H new ATOM 0 HG SER A 19 3.685 -5.430 -4.023 1.00 0.00 H new ATOM 257 N CYS A 20 1.529 -2.388 -2.055 1.00 0.00 N ATOM 258 CA CYS A 20 1.189 -1.959 -0.679 1.00 0.00 C ATOM 259 C CYS A 20 2.181 -2.552 0.325 1.00 0.00 C ATOM 260 O CYS A 20 2.240 -3.751 0.517 1.00 0.00 O ATOM 261 CB CYS A 20 -0.212 -2.498 -0.438 1.00 0.00 C ATOM 262 SG CYS A 20 -0.621 -2.391 1.323 1.00 0.00 S ATOM 0 H CYS A 20 0.965 -3.156 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 20 1.235 -0.877 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.935 -1.930 -1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.275 -3.534 -0.772 1.00 0.00 H new ATOM 267 N ARG A 21 2.956 -1.725 0.971 1.00 0.00 N ATOM 268 CA ARG A 21 3.932 -2.249 1.964 1.00 0.00 C ATOM 269 C ARG A 21 3.210 -3.177 2.937 1.00 0.00 C ATOM 270 O ARG A 21 2.004 -3.302 2.898 1.00 0.00 O ATOM 271 CB ARG A 21 4.467 -1.013 2.687 1.00 0.00 C ATOM 272 CG ARG A 21 5.634 -1.413 3.594 1.00 0.00 C ATOM 273 CD ARG A 21 6.341 -0.153 4.096 1.00 0.00 C ATOM 274 NE ARG A 21 7.747 -0.287 3.623 1.00 0.00 N ATOM 275 CZ ARG A 21 8.594 0.687 3.813 1.00 0.00 C ATOM 276 NH1 ARG A 21 8.196 1.926 3.711 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.838 0.423 4.106 1.00 0.00 N ATOM 0 H ARG A 21 2.955 -0.712 0.854 1.00 0.00 H new ATOM 0 HA ARG A 21 4.738 -2.821 1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.796 -0.269 1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.675 -0.554 3.278 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.269 -1.999 4.437 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.335 -2.043 3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.874 0.747 3.697 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.295 -0.081 5.183 1.00 0.00 H new ATOM 0 HE ARG A 21 8.047 -1.140 3.151 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.223 2.132 3.483 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.858 2.688 3.859 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.149 -0.545 4.187 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.500 1.185 4.254 1.00 0.00 H new ATOM 291 N SER A 22 3.931 -3.828 3.806 1.00 0.00 N ATOM 292 CA SER A 22 3.289 -4.749 4.780 1.00 0.00 C ATOM 293 C SER A 22 2.384 -3.967 5.737 1.00 0.00 C ATOM 294 O SER A 22 2.541 -4.021 6.941 1.00 0.00 O ATOM 295 CB SER A 22 4.448 -5.392 5.537 1.00 0.00 C ATOM 296 OG SER A 22 4.019 -6.627 6.093 1.00 0.00 O ATOM 0 H SER A 22 4.946 -3.760 3.883 1.00 0.00 H new ATOM 0 HA SER A 22 2.659 -5.493 4.292 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.290 -5.556 4.865 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.796 -4.726 6.327 1.00 0.00 H new ATOM 0 HG SER A 22 4.762 -7.043 6.578 1.00 0.00 H new ATOM 302 N GLY A 23 1.441 -3.242 5.207 1.00 0.00 N ATOM 303 CA GLY A 23 0.524 -2.455 6.073 1.00 0.00 C ATOM 304 C GLY A 23 0.565 -0.981 5.662 1.00 0.00 C ATOM 305 O GLY A 23 -0.122 -0.155 6.228 1.00 0.00 O ATOM 0 H GLY A 23 1.265 -3.161 4.206 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.493 -2.839 5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.816 -2.559 7.118 1.00 0.00 H new ATOM 309 N LYS A 24 1.349 -0.638 4.672 1.00 0.00 N ATOM 310 CA LYS A 24 1.401 0.791 4.251 1.00 0.00 C ATOM 311 C LYS A 24 1.672 0.907 2.757 1.00 0.00 C ATOM 312 O LYS A 24 1.606 -0.054 2.024 1.00 0.00 O ATOM 313 CB LYS A 24 2.551 1.424 5.036 1.00 0.00 C ATOM 314 CG LYS A 24 2.017 2.558 5.916 1.00 0.00 C ATOM 315 CD LYS A 24 3.144 3.097 6.799 1.00 0.00 C ATOM 316 CE LYS A 24 2.567 4.078 7.822 1.00 0.00 C ATOM 317 NZ LYS A 24 3.731 4.491 8.657 1.00 0.00 N ATOM 0 H LYS A 24 1.946 -1.275 4.145 1.00 0.00 H new ATOM 0 HA LYS A 24 0.451 1.288 4.448 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.039 0.671 5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.304 1.809 4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.616 3.357 5.293 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.197 2.195 6.536 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.645 2.275 7.310 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.895 3.595 6.185 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.109 4.936 7.331 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.793 3.607 8.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.415 5.165 9.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.143 3.654 9.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.448 4.942 8.054 1.00 0.00 H new ATOM 331 N CYS A 25 1.985 2.085 2.303 1.00 0.00 N ATOM 332 CA CYS A 25 2.264 2.277 0.854 1.00 0.00 C ATOM 333 C CYS A 25 3.759 2.515 0.631 1.00 0.00 C ATOM 334 O CYS A 25 4.300 1.935 -0.295 1.00 0.00 O ATOM 335 CB CYS A 25 1.459 3.512 0.458 1.00 0.00 C ATOM 336 SG CYS A 25 -0.198 3.071 -0.164 1.00 0.00 S ATOM 337 OXT CYS A 25 4.338 3.273 1.393 1.00 0.00 O ATOM 0 H CYS A 25 2.060 2.927 2.874 1.00 0.00 H new ATOM 0 HA CYS A 25 1.990 1.405 0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.360 4.173 1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.999 4.067 -0.309 1.00 0.00 H new