USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=10 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+ -149:sc= -3.56! (180deg=-5.96!) USER MOD Set 1.2: A 14 ASN : amide:sc= -3.34! C(o=-6.9!,f=-21!) USER MOD Single : A 1 CYS N :NH3+ -161:sc= 1.07 (180deg=0.583) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0719 USER MOD Single : A 6 LYS NZ :NH3+ -145:sc= -0.172 (180deg=-1.1) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0736 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 31:sc= 0.417 USER MOD Single : A 17 THR OG1 : rot -94:sc= -1.79! USER MOD Single : A 19 SER OG : rot 37:sc= 0.194 USER MOD Single : A 22 SER OG : rot 101:sc= 0.184 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.926 6.378 -5.834 1.00 0.00 N ATOM 2 CA CYS A 1 -4.183 5.458 -4.926 1.00 0.00 C ATOM 3 C CYS A 1 -3.983 6.115 -3.559 1.00 0.00 C ATOM 4 O CYS A 1 -4.588 7.123 -3.250 1.00 0.00 O ATOM 5 CB CYS A 1 -2.836 5.233 -5.611 1.00 0.00 C ATOM 6 SG CYS A 1 -2.101 6.835 -6.018 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.335 5.834 -6.620 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.688 6.848 -5.305 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.274 7.095 -6.211 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.717 4.523 -4.756 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.171 4.670 -4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.969 4.640 -6.516 1.00 0.00 H new ATOM 13 N LYS A 2 -3.141 5.554 -2.736 1.00 0.00 N ATOM 14 CA LYS A 2 -2.907 6.153 -1.390 1.00 0.00 C ATOM 15 C LYS A 2 -1.629 7.001 -1.397 1.00 0.00 C ATOM 16 O LYS A 2 -1.642 8.154 -1.779 1.00 0.00 O ATOM 17 CB LYS A 2 -2.759 4.960 -0.444 1.00 0.00 C ATOM 18 CG LYS A 2 -4.057 4.153 -0.428 1.00 0.00 C ATOM 19 CD LYS A 2 -3.781 2.767 0.149 1.00 0.00 C ATOM 20 CE LYS A 2 -2.660 2.094 -0.646 1.00 0.00 C ATOM 21 NZ LYS A 2 -3.154 0.716 -0.928 1.00 0.00 N ATOM 0 H LYS A 2 -2.606 4.709 -2.935 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.719 6.813 -1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.931 4.329 -0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.523 5.308 0.562 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.810 4.665 0.170 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.457 4.066 -1.438 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.498 2.849 1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.685 2.159 0.109 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.453 2.635 -1.569 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.732 2.070 -0.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.348 0.060 -0.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.802 0.418 -0.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.658 0.707 -1.838 1.00 0.00 H new ATOM 35 N GLY A 3 -0.526 6.440 -0.977 1.00 0.00 N ATOM 36 CA GLY A 3 0.749 7.212 -0.959 1.00 0.00 C ATOM 37 C GLY A 3 1.629 6.699 0.182 1.00 0.00 C ATOM 38 O GLY A 3 1.151 6.413 1.262 1.00 0.00 O ATOM 0 H GLY A 3 -0.454 5.478 -0.645 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.268 7.104 -1.912 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.544 8.274 -0.827 1.00 0.00 H new ATOM 42 N THR A 4 2.907 6.578 -0.042 1.00 0.00 N ATOM 43 CA THR A 4 3.804 6.086 1.029 1.00 0.00 C ATOM 44 C THR A 4 3.460 6.756 2.358 1.00 0.00 C ATOM 45 O THR A 4 3.543 7.959 2.507 1.00 0.00 O ATOM 46 CB THR A 4 5.201 6.455 0.551 1.00 0.00 C ATOM 47 OG1 THR A 4 5.128 7.602 -0.286 1.00 0.00 O ATOM 48 CG2 THR A 4 5.777 5.275 -0.236 1.00 0.00 C ATOM 0 H THR A 4 3.367 6.800 -0.925 1.00 0.00 H new ATOM 0 HA THR A 4 3.712 5.014 1.206 1.00 0.00 H new ATOM 0 HB THR A 4 5.842 6.678 1.404 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.028 7.841 -0.593 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.779 5.525 -0.585 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.826 4.397 0.408 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.137 5.062 -1.092 1.00 0.00 H new ATOM 56 N GLY A 5 3.047 5.976 3.318 1.00 0.00 N ATOM 57 CA GLY A 5 2.665 6.543 4.638 1.00 0.00 C ATOM 58 C GLY A 5 1.216 6.157 4.913 1.00 0.00 C ATOM 59 O GLY A 5 0.788 6.054 6.045 1.00 0.00 O ATOM 0 H GLY A 5 2.958 4.963 3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.318 6.158 5.422 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.777 7.627 4.634 1.00 0.00 H new ATOM 63 N LYS A 6 0.465 5.917 3.873 1.00 0.00 N ATOM 64 CA LYS A 6 -0.953 5.508 4.053 1.00 0.00 C ATOM 65 C LYS A 6 -0.991 4.020 4.391 1.00 0.00 C ATOM 66 O LYS A 6 -0.079 3.292 4.059 1.00 0.00 O ATOM 67 CB LYS A 6 -1.617 5.769 2.701 1.00 0.00 C ATOM 68 CG LYS A 6 -2.844 6.659 2.895 1.00 0.00 C ATOM 69 CD LYS A 6 -2.464 7.881 3.733 1.00 0.00 C ATOM 70 CE LYS A 6 -3.171 9.122 3.178 1.00 0.00 C ATOM 71 NZ LYS A 6 -2.556 9.354 1.840 1.00 0.00 N ATOM 0 H LYS A 6 0.775 5.987 2.904 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.458 6.048 4.854 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.910 6.249 2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.909 4.826 2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.233 6.976 1.927 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.638 6.099 3.389 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.747 7.723 4.774 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.384 8.026 3.715 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.246 8.959 3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.028 9.982 3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.495 10.376 1.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.601 8.942 1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.142 8.906 1.106 1.00 0.00 H new ATOM 85 N SER A 7 -2.019 3.560 5.053 1.00 0.00 N ATOM 86 CA SER A 7 -2.082 2.112 5.410 1.00 0.00 C ATOM 87 C SER A 7 -2.926 1.339 4.395 1.00 0.00 C ATOM 88 O SER A 7 -3.953 1.804 3.941 1.00 0.00 O ATOM 89 CB SER A 7 -2.730 2.070 6.792 1.00 0.00 C ATOM 90 OG SER A 7 -3.842 2.955 6.817 1.00 0.00 O ATOM 0 H SER A 7 -2.814 4.120 5.361 1.00 0.00 H new ATOM 0 HA SER A 7 -1.095 1.650 5.407 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.053 1.055 7.024 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.006 2.356 7.555 1.00 0.00 H new ATOM 0 HG SER A 7 -4.261 2.929 7.702 1.00 0.00 H new ATOM 96 N CYS A 8 -2.495 0.160 4.035 1.00 0.00 N ATOM 97 CA CYS A 8 -3.267 -0.652 3.042 1.00 0.00 C ATOM 98 C CYS A 8 -3.235 -2.131 3.436 1.00 0.00 C ATOM 99 O CYS A 8 -2.513 -2.529 4.327 1.00 0.00 O ATOM 100 CB CYS A 8 -2.555 -0.438 1.700 1.00 0.00 C ATOM 101 SG CYS A 8 -0.769 -0.427 1.957 1.00 0.00 S ATOM 0 H CYS A 8 -1.643 -0.278 4.384 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.315 -0.354 2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.827 -1.230 1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.874 0.504 1.254 1.00 0.00 H new ATOM 106 N SER A 9 -4.011 -2.948 2.778 1.00 0.00 N ATOM 107 CA SER A 9 -4.020 -4.400 3.116 1.00 0.00 C ATOM 108 C SER A 9 -3.167 -5.178 2.112 1.00 0.00 C ATOM 109 O SER A 9 -2.550 -4.610 1.236 1.00 0.00 O ATOM 110 CB SER A 9 -5.486 -4.822 3.018 1.00 0.00 C ATOM 111 OG SER A 9 -6.254 -4.077 3.955 1.00 0.00 O ATOM 0 H SER A 9 -4.638 -2.674 2.022 1.00 0.00 H new ATOM 0 HA SER A 9 -3.607 -4.598 4.105 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.859 -4.651 2.008 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.583 -5.889 3.218 1.00 0.00 H new ATOM 0 HG SER A 9 -7.195 -4.344 3.893 1.00 0.00 H new ATOM 117 N ARG A 10 -3.139 -6.477 2.218 1.00 0.00 N ATOM 118 CA ARG A 10 -2.330 -7.283 1.257 1.00 0.00 C ATOM 119 C ARG A 10 -3.207 -7.703 0.093 1.00 0.00 C ATOM 120 O ARG A 10 -3.044 -8.752 -0.498 1.00 0.00 O ATOM 121 CB ARG A 10 -1.846 -8.496 2.047 1.00 0.00 C ATOM 122 CG ARG A 10 -1.361 -8.039 3.421 1.00 0.00 C ATOM 123 CD ARG A 10 -0.574 -9.171 4.085 1.00 0.00 C ATOM 124 NE ARG A 10 -0.135 -8.619 5.396 1.00 0.00 N ATOM 125 CZ ARG A 10 0.997 -9.004 5.921 1.00 0.00 C ATOM 126 NH1 ARG A 10 2.073 -9.060 5.186 1.00 0.00 N ATOM 127 NH2 ARG A 10 1.052 -9.335 7.182 1.00 0.00 N ATOM 0 H ARG A 10 -3.639 -7.016 2.925 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.489 -6.726 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.653 -9.220 2.155 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.039 -8.996 1.511 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.732 -7.154 3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.210 -7.758 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.194 -10.057 4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.280 -9.468 3.476 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.719 -7.940 5.884 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.031 -8.803 4.200 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.957 -9.361 5.597 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.211 -9.293 7.757 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.936 -9.636 7.592 1.00 0.00 H new ATOM 141 N ILE A 11 -4.138 -6.870 -0.228 1.00 0.00 N ATOM 142 CA ILE A 11 -5.066 -7.161 -1.355 1.00 0.00 C ATOM 143 C ILE A 11 -5.363 -5.876 -2.129 1.00 0.00 C ATOM 144 O ILE A 11 -5.417 -5.864 -3.342 1.00 0.00 O ATOM 145 CB ILE A 11 -6.335 -7.692 -0.694 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.042 -9.051 -0.056 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.427 -7.846 -1.750 1.00 0.00 C ATOM 148 CD1 ILE A 11 -7.307 -9.579 0.625 1.00 0.00 C ATOM 0 H ILE A 11 -4.305 -5.982 0.246 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.648 -7.875 -2.065 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.669 -6.995 0.075 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.704 -9.756 -0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.237 -8.957 0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.335 -8.225 -1.282 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.631 -6.877 -2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.095 -8.546 -2.517 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.098 -10.547 1.080 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.625 -8.877 1.396 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.100 -9.689 -0.115 1.00 0.00 H new ATOM 160 N ALA A 12 -5.550 -4.796 -1.429 1.00 0.00 N ATOM 161 CA ALA A 12 -5.839 -3.503 -2.112 1.00 0.00 C ATOM 162 C ALA A 12 -4.536 -2.892 -2.632 1.00 0.00 C ATOM 163 O ALA A 12 -3.901 -2.098 -1.967 1.00 0.00 O ATOM 164 CB ALA A 12 -6.456 -2.615 -1.031 1.00 0.00 C ATOM 0 H ALA A 12 -5.516 -4.750 -0.411 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.504 -3.620 -2.967 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.698 -1.641 -1.455 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.365 -3.082 -0.652 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.745 -2.489 -0.214 1.00 0.00 H new ATOM 170 N TYR A 13 -4.127 -3.266 -3.813 1.00 0.00 N ATOM 171 CA TYR A 13 -2.863 -2.723 -4.372 1.00 0.00 C ATOM 172 C TYR A 13 -3.072 -1.323 -4.957 1.00 0.00 C ATOM 173 O TYR A 13 -2.550 -0.999 -6.005 1.00 0.00 O ATOM 174 CB TYR A 13 -2.461 -3.707 -5.470 1.00 0.00 C ATOM 175 CG TYR A 13 -2.570 -5.118 -4.947 1.00 0.00 C ATOM 176 CD1 TYR A 13 -1.970 -5.462 -3.730 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.272 -6.083 -5.680 1.00 0.00 C ATOM 178 CE1 TYR A 13 -2.072 -6.771 -3.246 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.373 -7.393 -5.195 1.00 0.00 C ATOM 180 CZ TYR A 13 -2.773 -7.737 -3.978 1.00 0.00 C ATOM 181 OH TYR A 13 -2.873 -9.026 -3.498 1.00 0.00 O ATOM 0 H TYR A 13 -4.618 -3.927 -4.415 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.095 -2.622 -3.605 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.105 -3.580 -6.340 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.440 -3.507 -5.796 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.429 -4.718 -3.165 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.735 -5.817 -6.619 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.610 -7.036 -2.307 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.914 -8.138 -5.760 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.867 -9.012 -2.518 1.00 0.00 H new ATOM 191 N ASN A 14 -3.815 -0.484 -4.288 1.00 0.00 N ATOM 192 CA ASN A 14 -4.029 0.893 -4.815 1.00 0.00 C ATOM 193 C ASN A 14 -3.009 1.839 -4.185 1.00 0.00 C ATOM 194 O ASN A 14 -3.347 2.885 -3.666 1.00 0.00 O ATOM 195 CB ASN A 14 -5.452 1.267 -4.394 1.00 0.00 C ATOM 196 CG ASN A 14 -5.527 1.368 -2.870 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.304 0.396 -2.174 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.834 2.508 -2.317 1.00 0.00 N ATOM 0 H ASN A 14 -4.281 -0.691 -3.404 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.906 0.956 -5.896 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.738 2.217 -4.846 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.157 0.518 -4.754 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.887 2.584 -1.301 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.021 3.324 -2.900 1.00 0.00 H new ATOM 205 N CYS A 15 -1.761 1.467 -4.221 1.00 0.00 N ATOM 206 CA CYS A 15 -0.703 2.327 -3.619 1.00 0.00 C ATOM 207 C CYS A 15 -0.087 3.244 -4.677 1.00 0.00 C ATOM 208 O CYS A 15 0.306 2.805 -5.739 1.00 0.00 O ATOM 209 CB CYS A 15 0.343 1.348 -3.093 1.00 0.00 C ATOM 210 SG CYS A 15 1.564 2.247 -2.107 1.00 0.00 S ATOM 0 H CYS A 15 -1.426 0.601 -4.643 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.098 2.973 -2.835 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.135 0.579 -2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.833 0.840 -3.924 1.00 0.00 H new ATOM 215 N CYS A 16 0.005 4.513 -4.391 1.00 0.00 N ATOM 216 CA CYS A 16 0.600 5.455 -5.376 1.00 0.00 C ATOM 217 C CYS A 16 2.026 5.020 -5.726 1.00 0.00 C ATOM 218 O CYS A 16 2.588 5.441 -6.717 1.00 0.00 O ATOM 219 CB CYS A 16 0.610 6.817 -4.678 1.00 0.00 C ATOM 220 SG CYS A 16 -1.089 7.343 -4.346 1.00 0.00 S ATOM 0 H CYS A 16 -0.307 4.937 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 16 0.037 5.484 -6.309 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.171 6.755 -3.745 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.114 7.554 -5.304 1.00 0.00 H new ATOM 225 N THR A 17 2.616 4.181 -4.917 1.00 0.00 N ATOM 226 CA THR A 17 4.005 3.718 -5.201 1.00 0.00 C ATOM 227 C THR A 17 3.971 2.392 -5.961 1.00 0.00 C ATOM 228 O THR A 17 4.975 1.913 -6.450 1.00 0.00 O ATOM 229 CB THR A 17 4.649 3.532 -3.826 1.00 0.00 C ATOM 230 OG1 THR A 17 4.461 4.709 -3.053 1.00 0.00 O ATOM 231 CG2 THR A 17 6.144 3.261 -3.990 1.00 0.00 C ATOM 0 H THR A 17 2.196 3.796 -4.071 1.00 0.00 H new ATOM 0 HA THR A 17 4.560 4.425 -5.818 1.00 0.00 H new ATOM 0 HB THR A 17 4.184 2.686 -3.320 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.243 5.292 -3.150 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.600 3.129 -3.009 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.287 2.356 -4.581 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.613 4.104 -4.497 1.00 0.00 H new ATOM 239 N GLY A 18 2.819 1.797 -6.057 1.00 0.00 N ATOM 240 CA GLY A 18 2.696 0.497 -6.777 1.00 0.00 C ATOM 241 C GLY A 18 2.313 -0.593 -5.777 1.00 0.00 C ATOM 242 O GLY A 18 1.192 -0.655 -5.314 1.00 0.00 O ATOM 0 H GLY A 18 1.948 2.156 -5.665 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.942 0.571 -7.560 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.638 0.246 -7.264 1.00 0.00 H new ATOM 246 N SER A 19 3.235 -1.446 -5.426 1.00 0.00 N ATOM 247 CA SER A 19 2.913 -2.514 -4.439 1.00 0.00 C ATOM 248 C SER A 19 2.967 -1.924 -3.029 1.00 0.00 C ATOM 249 O SER A 19 3.901 -1.234 -2.673 1.00 0.00 O ATOM 250 CB SER A 19 3.994 -3.574 -4.621 1.00 0.00 C ATOM 251 OG SER A 19 5.268 -2.944 -4.643 1.00 0.00 O ATOM 0 H SER A 19 4.192 -1.450 -5.778 1.00 0.00 H new ATOM 0 HA SER A 19 1.919 -2.936 -4.584 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.948 -4.300 -3.809 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.830 -4.122 -5.549 1.00 0.00 H new ATOM 0 HG SER A 19 5.273 -2.193 -4.013 1.00 0.00 H new ATOM 257 N CYS A 20 1.967 -2.167 -2.229 1.00 0.00 N ATOM 258 CA CYS A 20 1.957 -1.604 -0.870 1.00 0.00 C ATOM 259 C CYS A 20 2.843 -2.432 0.069 1.00 0.00 C ATOM 260 O CYS A 20 3.087 -3.599 -0.164 1.00 0.00 O ATOM 261 CB CYS A 20 0.502 -1.672 -0.463 1.00 0.00 C ATOM 262 SG CYS A 20 -0.028 -0.050 0.125 1.00 0.00 S ATOM 0 H CYS A 20 1.155 -2.736 -2.469 1.00 0.00 H new ATOM 0 HA CYS A 20 2.353 -0.589 -0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.110 -1.983 -1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.366 -2.418 0.320 1.00 0.00 H new ATOM 267 N ARG A 21 3.338 -1.834 1.124 1.00 0.00 N ATOM 268 CA ARG A 21 4.219 -2.588 2.062 1.00 0.00 C ATOM 269 C ARG A 21 3.407 -3.263 3.173 1.00 0.00 C ATOM 270 O ARG A 21 2.198 -3.356 3.106 1.00 0.00 O ATOM 271 CB ARG A 21 5.179 -1.548 2.642 1.00 0.00 C ATOM 272 CG ARG A 21 4.418 -0.591 3.559 1.00 0.00 C ATOM 273 CD ARG A 21 5.402 0.083 4.516 1.00 0.00 C ATOM 274 NE ARG A 21 6.380 0.772 3.630 1.00 0.00 N ATOM 275 CZ ARG A 21 7.303 1.536 4.145 1.00 0.00 C ATOM 276 NH1 ARG A 21 7.146 2.037 5.339 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.385 1.800 3.462 1.00 0.00 N ATOM 0 H ARG A 21 3.170 -0.860 1.374 1.00 0.00 H new ATOM 0 HA ARG A 21 4.750 -3.391 1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.973 -2.045 3.199 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.656 -0.991 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.897 0.161 2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.660 -1.135 4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.895 0.791 5.172 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.895 -0.648 5.157 1.00 0.00 H new ATOM 0 HE ARG A 21 6.328 0.646 2.619 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.300 1.831 5.871 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.869 2.634 5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.507 1.409 2.528 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.108 2.397 3.863 1.00 0.00 H new ATOM 291 N SER A 22 4.091 -3.757 4.176 1.00 0.00 N ATOM 292 CA SER A 22 3.439 -4.476 5.311 1.00 0.00 C ATOM 293 C SER A 22 2.386 -3.630 6.030 1.00 0.00 C ATOM 294 O SER A 22 2.434 -3.452 7.230 1.00 0.00 O ATOM 295 CB SER A 22 4.585 -4.807 6.264 1.00 0.00 C ATOM 296 OG SER A 22 5.806 -4.828 5.537 1.00 0.00 O ATOM 0 H SER A 22 5.106 -3.688 4.255 1.00 0.00 H new ATOM 0 HA SER A 22 2.903 -5.354 4.952 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.636 -4.066 7.062 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.413 -5.774 6.737 1.00 0.00 H new ATOM 0 HG SER A 22 6.289 -3.988 5.684 1.00 0.00 H new ATOM 302 N GLY A 23 1.422 -3.135 5.319 1.00 0.00 N ATOM 303 CA GLY A 23 0.351 -2.335 5.974 1.00 0.00 C ATOM 304 C GLY A 23 0.483 -0.861 5.605 1.00 0.00 C ATOM 305 O GLY A 23 -0.153 -0.012 6.195 1.00 0.00 O ATOM 0 H GLY A 23 1.325 -3.248 4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.627 -2.706 5.668 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.412 -2.452 7.056 1.00 0.00 H new ATOM 309 N LYS A 24 1.285 -0.540 4.631 1.00 0.00 N ATOM 310 CA LYS A 24 1.418 0.894 4.249 1.00 0.00 C ATOM 311 C LYS A 24 1.807 1.036 2.787 1.00 0.00 C ATOM 312 O LYS A 24 1.885 0.077 2.051 1.00 0.00 O ATOM 313 CB LYS A 24 2.522 1.467 5.129 1.00 0.00 C ATOM 314 CG LYS A 24 1.954 2.601 5.983 1.00 0.00 C ATOM 315 CD LYS A 24 3.003 3.059 6.998 1.00 0.00 C ATOM 316 CE LYS A 24 2.334 3.933 8.062 1.00 0.00 C ATOM 317 NZ LYS A 24 2.740 3.335 9.364 1.00 0.00 N ATOM 0 H LYS A 24 1.847 -1.196 4.089 1.00 0.00 H new ATOM 0 HA LYS A 24 0.472 1.417 4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.934 0.687 5.769 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.340 1.837 4.511 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.661 3.436 5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.056 2.264 6.501 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.474 2.194 7.466 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.792 3.619 6.495 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.662 4.970 7.985 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.250 3.932 7.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.319 3.881 10.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.408 2.351 9.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.776 3.355 9.447 1.00 0.00 H new ATOM 331 N CYS A 25 2.064 2.237 2.373 1.00 0.00 N ATOM 332 CA CYS A 25 2.455 2.473 0.957 1.00 0.00 C ATOM 333 C CYS A 25 3.959 2.737 0.849 1.00 0.00 C ATOM 334 O CYS A 25 4.461 2.742 -0.263 1.00 0.00 O ATOM 335 CB CYS A 25 1.656 3.696 0.539 1.00 0.00 C ATOM 336 SG CYS A 25 0.457 3.221 -0.729 1.00 0.00 S ATOM 337 OXT CYS A 25 4.583 2.926 1.881 1.00 0.00 O ATOM 0 H CYS A 25 2.021 3.073 2.955 1.00 0.00 H new ATOM 0 HA CYS A 25 2.251 1.612 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.142 4.121 1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.324 4.467 0.154 1.00 0.00 H new TER 342 CYS A 25