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 Single : A 1 CYS N :NH3+ -170:sc= 1.06 (180deg=0.629) USER MOD Single : A 2 LYS NZ :NH3+ -130:sc= 0.408 (180deg=-0.152) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0938 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 63:sc= 0.133 USER MOD Single : A 9 SER OG : rot -130:sc= -1.18 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -5.32! C(o=-5.3!,f=-4.9!) USER MOD Single : A 17 THR OG1 : rot 94:sc= 0.884 USER MOD Single : A 19 SER OG : rot 61:sc= 0.191 USER MOD Single : A 22 SER OG : rot -75:sc= 0.911 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.163 6.666 -5.615 1.00 0.00 N ATOM 2 CA CYS A 1 -4.162 5.799 -4.927 1.00 0.00 C ATOM 3 C CYS A 1 -3.918 6.292 -3.504 1.00 0.00 C ATOM 4 O CYS A 1 -4.364 7.355 -3.115 1.00 0.00 O ATOM 5 CB CYS A 1 -2.875 5.914 -5.749 1.00 0.00 C ATOM 6 SG CYS A 1 -2.618 7.632 -6.271 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.445 6.225 -6.514 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.000 6.779 -5.008 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.743 7.599 -5.804 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.509 4.768 -4.859 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.025 5.575 -5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.934 5.265 -6.623 1.00 0.00 H new ATOM 13 N LYS A 2 -3.208 5.528 -2.723 1.00 0.00 N ATOM 14 CA LYS A 2 -2.928 5.952 -1.324 1.00 0.00 C ATOM 15 C LYS A 2 -1.689 6.860 -1.291 1.00 0.00 C ATOM 16 O LYS A 2 -1.773 8.047 -1.536 1.00 0.00 O ATOM 17 CB LYS A 2 -2.671 4.651 -0.564 1.00 0.00 C ATOM 18 CG LYS A 2 -4.002 3.955 -0.274 1.00 0.00 C ATOM 19 CD LYS A 2 -3.753 2.465 -0.034 1.00 0.00 C ATOM 20 CE LYS A 2 -4.642 1.640 -0.967 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.333 0.667 -0.076 1.00 0.00 N ATOM 0 H LYS A 2 -2.810 4.629 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.748 6.520 -0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.027 3.996 -1.151 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.148 4.860 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.476 4.401 0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.686 4.091 -1.112 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.704 2.228 -0.211 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.966 2.213 1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.358 2.272 -1.492 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.051 1.129 -1.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.235 -0.292 -0.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.906 0.700 0.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.341 0.912 -0.010 1.00 0.00 H new ATOM 35 N GLY A 3 -0.541 6.311 -0.992 1.00 0.00 N ATOM 36 CA GLY A 3 0.699 7.141 -0.948 1.00 0.00 C ATOM 37 C GLY A 3 1.590 6.657 0.198 1.00 0.00 C ATOM 38 O GLY A 3 1.117 6.349 1.271 1.00 0.00 O ATOM 0 H GLY A 3 -0.408 5.323 -0.776 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.233 7.068 -1.895 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.443 8.191 -0.807 1.00 0.00 H new ATOM 42 N THR A 4 2.876 6.584 -0.018 1.00 0.00 N ATOM 43 CA THR A 4 3.782 6.118 1.062 1.00 0.00 C ATOM 44 C THR A 4 3.398 6.770 2.389 1.00 0.00 C ATOM 45 O THR A 4 3.390 7.977 2.523 1.00 0.00 O ATOM 46 CB THR A 4 5.176 6.541 0.613 1.00 0.00 C ATOM 47 OG1 THR A 4 5.069 7.554 -0.379 1.00 0.00 O ATOM 48 CG2 THR A 4 5.901 5.326 0.034 1.00 0.00 C ATOM 0 H THR A 4 3.335 6.827 -0.896 1.00 0.00 H new ATOM 0 HA THR A 4 3.726 5.042 1.224 1.00 0.00 H new ATOM 0 HB THR A 4 5.736 6.932 1.462 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.965 7.827 -0.666 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.900 5.619 -0.290 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.980 4.551 0.797 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.341 4.940 -0.818 1.00 0.00 H new ATOM 56 N GLY A 5 3.057 5.974 3.363 1.00 0.00 N ATOM 57 CA GLY A 5 2.645 6.537 4.678 1.00 0.00 C ATOM 58 C GLY A 5 1.184 6.170 4.911 1.00 0.00 C ATOM 59 O GLY A 5 0.709 6.127 6.028 1.00 0.00 O ATOM 0 H GLY A 5 3.046 4.956 3.305 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.270 6.137 5.476 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.772 7.620 4.686 1.00 0.00 H new ATOM 63 N LYS A 6 0.476 5.885 3.853 1.00 0.00 N ATOM 64 CA LYS A 6 -0.951 5.493 3.988 1.00 0.00 C ATOM 65 C LYS A 6 -1.018 4.024 4.392 1.00 0.00 C ATOM 66 O LYS A 6 -0.104 3.273 4.131 1.00 0.00 O ATOM 67 CB LYS A 6 -1.548 5.689 2.597 1.00 0.00 C ATOM 68 CG LYS A 6 -2.883 6.426 2.708 1.00 0.00 C ATOM 69 CD LYS A 6 -2.650 7.822 3.289 1.00 0.00 C ATOM 70 CE LYS A 6 -3.521 8.837 2.546 1.00 0.00 C ATOM 71 NZ LYS A 6 -4.811 8.854 3.291 1.00 0.00 N ATOM 0 H LYS A 6 0.829 5.908 2.896 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.486 6.075 4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.859 6.257 1.972 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.694 4.723 2.114 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.351 6.503 1.726 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.568 5.866 3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.891 7.830 4.352 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.598 8.094 3.198 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.057 9.823 2.537 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.669 8.544 1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.463 9.528 2.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.232 7.903 3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.640 9.143 4.275 1.00 0.00 H new ATOM 85 N SER A 7 -2.079 3.611 5.028 1.00 0.00 N ATOM 86 CA SER A 7 -2.187 2.184 5.454 1.00 0.00 C ATOM 87 C SER A 7 -2.961 1.363 4.419 1.00 0.00 C ATOM 88 O SER A 7 -3.964 1.799 3.886 1.00 0.00 O ATOM 89 CB SER A 7 -2.946 2.228 6.779 1.00 0.00 C ATOM 90 OG SER A 7 -3.723 3.419 6.833 1.00 0.00 O ATOM 0 H SER A 7 -2.877 4.198 5.272 1.00 0.00 H new ATOM 0 HA SER A 7 -1.209 1.713 5.553 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.591 1.354 6.872 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.246 2.198 7.614 1.00 0.00 H new ATOM 0 HG SER A 7 -4.391 3.407 6.116 1.00 0.00 H new ATOM 96 N CYS A 8 -2.503 0.173 4.129 1.00 0.00 N ATOM 97 CA CYS A 8 -3.209 -0.684 3.126 1.00 0.00 C ATOM 98 C CYS A 8 -3.082 -2.160 3.518 1.00 0.00 C ATOM 99 O CYS A 8 -2.599 -2.488 4.584 1.00 0.00 O ATOM 100 CB CYS A 8 -2.498 -0.416 1.793 1.00 0.00 C ATOM 101 SG CYS A 8 -0.716 -0.386 2.066 1.00 0.00 S ATOM 0 H CYS A 8 -1.670 -0.244 4.543 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.274 -0.458 3.066 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.754 -1.189 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.830 0.534 1.375 1.00 0.00 H new ATOM 106 N SER A 9 -3.511 -3.054 2.667 1.00 0.00 N ATOM 107 CA SER A 9 -3.410 -4.507 2.999 1.00 0.00 C ATOM 108 C SER A 9 -2.770 -5.276 1.839 1.00 0.00 C ATOM 109 O SER A 9 -2.291 -4.697 0.886 1.00 0.00 O ATOM 110 CB SER A 9 -4.852 -4.968 3.210 1.00 0.00 C ATOM 111 OG SER A 9 -5.353 -5.515 1.996 1.00 0.00 O ATOM 0 H SER A 9 -3.926 -2.843 1.759 1.00 0.00 H new ATOM 0 HA SER A 9 -2.790 -4.684 3.878 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.895 -5.714 4.004 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.471 -4.129 3.527 1.00 0.00 H new ATOM 0 HG SER A 9 -6.222 -5.112 1.790 1.00 0.00 H new ATOM 117 N ARG A 10 -2.779 -6.581 1.899 1.00 0.00 N ATOM 118 CA ARG A 10 -2.184 -7.382 0.792 1.00 0.00 C ATOM 119 C ARG A 10 -3.265 -7.715 -0.224 1.00 0.00 C ATOM 120 O ARG A 10 -3.246 -8.739 -0.878 1.00 0.00 O ATOM 121 CB ARG A 10 -1.628 -8.649 1.449 1.00 0.00 C ATOM 122 CG ARG A 10 -2.779 -9.600 1.789 1.00 0.00 C ATOM 123 CD ARG A 10 -2.288 -10.666 2.773 1.00 0.00 C ATOM 124 NE ARG A 10 -0.983 -11.125 2.223 1.00 0.00 N ATOM 125 CZ ARG A 10 -0.904 -12.270 1.602 1.00 0.00 C ATOM 126 NH1 ARG A 10 -1.146 -12.337 0.321 1.00 0.00 N ATOM 127 NH2 ARG A 10 -0.584 -13.349 2.262 1.00 0.00 N ATOM 0 H ARG A 10 -3.172 -7.126 2.666 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.397 -6.846 0.262 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.924 -9.140 0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.078 -8.390 2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.609 -9.043 2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.154 -10.073 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.171 -10.254 3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.997 -11.491 2.848 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.151 -10.545 2.331 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.397 -11.494 -0.195 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.084 -13.232 -0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.396 -13.297 3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.522 -14.244 1.777 1.00 0.00 H new ATOM 141 N ILE A 11 -4.201 -6.833 -0.352 1.00 0.00 N ATOM 142 CA ILE A 11 -5.314 -7.036 -1.320 1.00 0.00 C ATOM 143 C ILE A 11 -5.554 -5.744 -2.094 1.00 0.00 C ATOM 144 O ILE A 11 -5.340 -5.668 -3.287 1.00 0.00 O ATOM 145 CB ILE A 11 -6.533 -7.374 -0.469 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.282 -8.677 0.295 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.745 -7.541 -1.383 1.00 0.00 C ATOM 148 CD1 ILE A 11 -6.465 -8.433 1.795 1.00 0.00 C ATOM 0 H ILE A 11 -4.249 -5.963 0.179 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.098 -7.822 -2.043 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.717 -6.572 0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.972 -9.449 -0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.274 -9.040 0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.622 -7.783 -0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.922 -6.613 -1.926 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.557 -8.347 -2.093 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.286 -9.361 2.339 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.757 -7.674 2.129 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.482 -8.090 1.986 1.00 0.00 H new ATOM 160 N ALA A 12 -5.985 -4.722 -1.413 1.00 0.00 N ATOM 161 CA ALA A 12 -6.226 -3.424 -2.094 1.00 0.00 C ATOM 162 C ALA A 12 -4.891 -2.709 -2.290 1.00 0.00 C ATOM 163 O ALA A 12 -4.602 -1.715 -1.653 1.00 0.00 O ATOM 164 CB ALA A 12 -7.130 -2.634 -1.147 1.00 0.00 C ATOM 0 H ALA A 12 -6.181 -4.730 -0.412 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.686 -3.539 -3.075 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.352 -1.660 -1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.059 -3.182 -0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.624 -2.496 -0.191 1.00 0.00 H new ATOM 170 N TYR A 13 -4.069 -3.224 -3.159 1.00 0.00 N ATOM 171 CA TYR A 13 -2.741 -2.596 -3.395 1.00 0.00 C ATOM 172 C TYR A 13 -2.892 -1.358 -4.275 1.00 0.00 C ATOM 173 O TYR A 13 -2.258 -1.225 -5.303 1.00 0.00 O ATOM 174 CB TYR A 13 -1.871 -3.656 -4.093 1.00 0.00 C ATOM 175 CG TYR A 13 -2.693 -4.460 -5.073 1.00 0.00 C ATOM 176 CD1 TYR A 13 -3.163 -3.869 -6.252 1.00 0.00 C ATOM 177 CD2 TYR A 13 -2.991 -5.801 -4.798 1.00 0.00 C ATOM 178 CE1 TYR A 13 -3.928 -4.617 -7.155 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.755 -6.550 -5.700 1.00 0.00 C ATOM 180 CZ TYR A 13 -4.224 -5.958 -6.878 1.00 0.00 C ATOM 181 OH TYR A 13 -4.979 -6.695 -7.768 1.00 0.00 O ATOM 0 H TYR A 13 -4.260 -4.056 -3.718 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.284 -2.274 -2.459 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.046 -3.171 -4.615 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.431 -4.320 -3.349 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.935 -2.835 -6.465 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.630 -6.258 -3.888 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.290 -4.161 -8.065 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.982 -7.584 -5.487 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.091 -7.606 -7.426 1.00 0.00 H new ATOM 191 N ASN A 14 -3.724 -0.443 -3.863 1.00 0.00 N ATOM 192 CA ASN A 14 -3.922 0.803 -4.651 1.00 0.00 C ATOM 193 C ASN A 14 -2.873 1.837 -4.236 1.00 0.00 C ATOM 194 O ASN A 14 -3.178 2.984 -3.971 1.00 0.00 O ATOM 195 CB ASN A 14 -5.337 1.263 -4.289 1.00 0.00 C ATOM 196 CG ASN A 14 -5.574 2.685 -4.796 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.300 2.991 -5.940 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.080 3.575 -3.985 1.00 0.00 N ATOM 0 H ASN A 14 -4.278 -0.506 -3.009 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.813 0.660 -5.726 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.071 0.586 -4.726 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.474 1.227 -3.208 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.245 4.527 -4.312 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.310 3.318 -3.025 1.00 0.00 H new ATOM 205 N CYS A 15 -1.635 1.431 -4.174 1.00 0.00 N ATOM 206 CA CYS A 15 -0.554 2.379 -3.773 1.00 0.00 C ATOM 207 C CYS A 15 -0.050 3.156 -4.989 1.00 0.00 C ATOM 208 O CYS A 15 0.432 2.585 -5.947 1.00 0.00 O ATOM 209 CB CYS A 15 0.564 1.501 -3.209 1.00 0.00 C ATOM 210 SG CYS A 15 1.675 2.512 -2.198 1.00 0.00 S ATOM 0 H CYS A 15 -1.323 0.483 -4.384 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.906 3.111 -3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.141 0.696 -2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.119 1.034 -4.022 1.00 0.00 H new ATOM 215 N CYS A 16 -0.157 4.455 -4.958 1.00 0.00 N ATOM 216 CA CYS A 16 0.313 5.271 -6.108 1.00 0.00 C ATOM 217 C CYS A 16 1.769 4.935 -6.445 1.00 0.00 C ATOM 218 O CYS A 16 2.253 5.244 -7.516 1.00 0.00 O ATOM 219 CB CYS A 16 0.194 6.720 -5.640 1.00 0.00 C ATOM 220 SG CYS A 16 -0.695 7.684 -6.886 1.00 0.00 S ATOM 0 H CYS A 16 -0.551 4.987 -4.182 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.270 5.082 -7.009 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.333 6.764 -4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.185 7.143 -5.476 1.00 0.00 H new ATOM 225 N THR A 17 2.475 4.308 -5.541 1.00 0.00 N ATOM 226 CA THR A 17 3.898 3.963 -5.822 1.00 0.00 C ATOM 227 C THR A 17 3.983 2.607 -6.514 1.00 0.00 C ATOM 228 O THR A 17 4.764 2.400 -7.421 1.00 0.00 O ATOM 229 CB THR A 17 4.574 3.912 -4.451 1.00 0.00 C ATOM 230 OG1 THR A 17 3.802 4.657 -3.519 1.00 0.00 O ATOM 231 CG2 THR A 17 5.979 4.511 -4.547 1.00 0.00 C ATOM 0 H THR A 17 2.129 4.022 -4.625 1.00 0.00 H new ATOM 0 HA THR A 17 4.376 4.687 -6.482 1.00 0.00 H new ATOM 0 HB THR A 17 4.647 2.876 -4.120 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.189 4.055 -3.047 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.458 4.473 -3.569 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.570 3.940 -5.263 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.911 5.547 -4.878 1.00 0.00 H new ATOM 239 N GLY A 18 3.177 1.690 -6.085 1.00 0.00 N ATOM 240 CA GLY A 18 3.183 0.331 -6.700 1.00 0.00 C ATOM 241 C GLY A 18 2.712 -0.697 -5.670 1.00 0.00 C ATOM 242 O GLY A 18 1.560 -0.718 -5.284 1.00 0.00 O ATOM 0 H GLY A 18 2.505 1.818 -5.328 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.530 0.312 -7.573 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.186 0.081 -7.046 1.00 0.00 H new ATOM 246 N SER A 19 3.592 -1.548 -5.217 1.00 0.00 N ATOM 247 CA SER A 19 3.190 -2.567 -4.205 1.00 0.00 C ATOM 248 C SER A 19 3.139 -1.918 -2.821 1.00 0.00 C ATOM 249 O SER A 19 4.067 -1.253 -2.407 1.00 0.00 O ATOM 250 CB SER A 19 4.281 -3.634 -4.259 1.00 0.00 C ATOM 251 OG SER A 19 5.463 -3.071 -4.814 1.00 0.00 O ATOM 0 H SER A 19 4.570 -1.582 -5.503 1.00 0.00 H new ATOM 0 HA SER A 19 2.205 -2.990 -4.403 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.482 -4.016 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.949 -4.479 -4.862 1.00 0.00 H new ATOM 0 HG SER A 19 5.771 -2.333 -4.248 1.00 0.00 H new ATOM 257 N CYS A 20 2.061 -2.089 -2.107 1.00 0.00 N ATOM 258 CA CYS A 20 1.958 -1.468 -0.773 1.00 0.00 C ATOM 259 C CYS A 20 2.721 -2.287 0.272 1.00 0.00 C ATOM 260 O CYS A 20 2.752 -3.502 0.225 1.00 0.00 O ATOM 261 CB CYS A 20 0.472 -1.460 -0.474 1.00 0.00 C ATOM 262 SG CYS A 20 0.027 0.122 0.267 1.00 0.00 S ATOM 0 H CYS A 20 1.249 -2.635 -2.397 1.00 0.00 H new ATOM 0 HA CYS A 20 2.392 -0.468 -0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.097 -1.619 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.220 -2.276 0.203 1.00 0.00 H new ATOM 267 N ARG A 21 3.338 -1.627 1.216 1.00 0.00 N ATOM 268 CA ARG A 21 4.103 -2.357 2.268 1.00 0.00 C ATOM 269 C ARG A 21 3.159 -3.213 3.118 1.00 0.00 C ATOM 270 O ARG A 21 1.955 -3.163 2.968 1.00 0.00 O ATOM 271 CB ARG A 21 4.745 -1.261 3.120 1.00 0.00 C ATOM 272 CG ARG A 21 6.149 -1.700 3.542 1.00 0.00 C ATOM 273 CD ARG A 21 6.495 -1.077 4.895 1.00 0.00 C ATOM 274 NE ARG A 21 7.982 -1.121 4.967 1.00 0.00 N ATOM 275 CZ ARG A 21 8.697 -0.440 4.114 1.00 0.00 C ATOM 276 NH1 ARG A 21 8.837 0.849 4.261 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.271 -1.048 3.111 1.00 0.00 N ATOM 0 H ARG A 21 3.345 -0.611 1.304 1.00 0.00 H new ATOM 0 HA ARG A 21 4.844 -3.033 1.843 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.798 -0.330 2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.133 -1.065 4.001 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.197 -2.787 3.608 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.878 -1.393 2.792 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.126 -0.054 4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.043 -1.636 5.715 1.00 0.00 H new ATOM 0 HE ARG A 21 8.441 -1.684 5.683 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.387 1.325 5.043 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.396 1.381 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.160 -2.055 2.994 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.830 -0.516 2.444 1.00 0.00 H new ATOM 291 N SER A 22 3.703 -3.999 4.008 1.00 0.00 N ATOM 292 CA SER A 22 2.862 -4.873 4.868 1.00 0.00 C ATOM 293 C SER A 22 1.986 -4.040 5.807 1.00 0.00 C ATOM 294 O SER A 22 2.007 -4.215 7.009 1.00 0.00 O ATOM 295 CB SER A 22 3.856 -5.708 5.674 1.00 0.00 C ATOM 296 OG SER A 22 3.215 -6.208 6.839 1.00 0.00 O ATOM 0 H SER A 22 4.706 -4.072 4.176 1.00 0.00 H new ATOM 0 HA SER A 22 2.185 -5.489 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.230 -6.534 5.068 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.717 -5.101 5.952 1.00 0.00 H new ATOM 0 HG SER A 22 3.116 -5.485 7.494 1.00 0.00 H new ATOM 302 N GLY A 23 1.208 -3.145 5.271 1.00 0.00 N ATOM 303 CA GLY A 23 0.327 -2.316 6.138 1.00 0.00 C ATOM 304 C GLY A 23 0.453 -0.841 5.757 1.00 0.00 C ATOM 305 O GLY A 23 -0.178 0.013 6.348 1.00 0.00 O ATOM 0 H GLY A 23 1.143 -2.951 4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.709 -2.640 6.033 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.599 -2.454 7.184 1.00 0.00 H new ATOM 309 N LYS A 24 1.254 -0.524 4.775 1.00 0.00 N ATOM 310 CA LYS A 24 1.393 0.908 4.383 1.00 0.00 C ATOM 311 C LYS A 24 1.834 1.035 2.929 1.00 0.00 C ATOM 312 O LYS A 24 1.942 0.067 2.208 1.00 0.00 O ATOM 313 CB LYS A 24 2.475 1.483 5.287 1.00 0.00 C ATOM 314 CG LYS A 24 1.890 2.599 6.155 1.00 0.00 C ATOM 315 CD LYS A 24 2.043 2.221 7.629 1.00 0.00 C ATOM 316 CE LYS A 24 1.812 3.454 8.505 1.00 0.00 C ATOM 317 NZ LYS A 24 2.625 3.210 9.729 1.00 0.00 N ATOM 0 H LYS A 24 1.811 -1.185 4.234 1.00 0.00 H new ATOM 0 HA LYS A 24 0.442 1.432 4.485 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.888 0.697 5.919 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.296 1.872 4.684 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.402 3.540 5.953 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.838 2.751 5.913 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.330 1.439 7.890 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.039 1.817 7.809 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.127 4.365 7.996 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.756 3.574 8.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.520 4.013 10.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.298 2.340 10.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.626 3.107 9.466 1.00 0.00 H new ATOM 331 N CYS A 25 2.106 2.233 2.507 1.00 0.00 N ATOM 332 CA CYS A 25 2.550 2.448 1.099 1.00 0.00 C ATOM 333 C CYS A 25 4.050 2.753 1.049 1.00 0.00 C ATOM 334 O CYS A 25 4.601 3.089 2.084 1.00 0.00 O ATOM 335 CB CYS A 25 1.738 3.638 0.609 1.00 0.00 C ATOM 336 SG CYS A 25 0.540 3.085 -0.629 1.00 0.00 S ATOM 337 OXT CYS A 25 4.620 2.647 -0.024 1.00 0.00 O ATOM 0 H CYS A 25 2.041 3.078 3.075 1.00 0.00 H new ATOM 0 HA CYS A 25 2.394 1.566 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.221 4.108 1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.399 4.391 0.179 1.00 0.00 H new TER 342 CYS A 25