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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 ASN : amide:sc= -5.5! C(o=-5.5!,f=-4.4!) USER MOD Single : A 1 CYS N :NH3+ -160:sc= 1 (180deg=0.598) USER MOD Single : A 4 THR OG1 : rot -96:sc= 0.117 USER MOD Single : A 6 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.239) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0986 USER MOD Single : A 9 SER OG : rot 180:sc= -0.18 USER MOD Single : A 13 TYR OH : rot 62:sc= 1.25 USER MOD Single : A 17 THR OG1 : rot 91:sc= -1.58! 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 -4.480 6.778 -5.950 1.00 0.00 N ATOM 2 CA CYS A 1 -3.875 5.673 -5.151 1.00 0.00 C ATOM 3 C CYS A 1 -3.801 6.065 -3.676 1.00 0.00 C ATOM 4 O CYS A 1 -4.280 7.105 -3.272 1.00 0.00 O ATOM 5 CB CYS A 1 -2.471 5.503 -5.717 1.00 0.00 C ATOM 6 SG CYS A 1 -1.643 7.111 -5.747 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.835 6.400 -6.852 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.267 7.201 -5.418 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.760 7.504 -6.139 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.460 4.755 -5.211 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.903 4.800 -5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.520 5.087 -6.723 1.00 0.00 H new ATOM 13 N LYS A 2 -3.192 5.240 -2.871 1.00 0.00 N ATOM 14 CA LYS A 2 -3.075 5.567 -1.425 1.00 0.00 C ATOM 15 C LYS A 2 -2.036 6.677 -1.227 1.00 0.00 C ATOM 16 O LYS A 2 -2.361 7.847 -1.208 1.00 0.00 O ATOM 17 CB LYS A 2 -2.615 4.265 -0.766 1.00 0.00 C ATOM 18 CG LYS A 2 -3.674 3.186 -0.981 1.00 0.00 C ATOM 19 CD LYS A 2 -4.953 3.577 -0.244 1.00 0.00 C ATOM 20 CE LYS A 2 -6.025 3.984 -1.256 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.052 2.907 -1.179 1.00 0.00 N ATOM 0 H LYS A 2 -2.771 4.355 -3.152 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.010 5.928 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.663 3.946 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.451 4.422 0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.876 3.067 -2.045 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.310 2.226 -0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.307 2.741 0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.753 4.402 0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.452 4.956 -1.010 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.610 4.064 -2.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.823 3.114 -1.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.617 1.995 -1.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.433 2.860 -0.213 1.00 0.00 H new ATOM 35 N GLY A 3 -0.792 6.316 -1.083 1.00 0.00 N ATOM 36 CA GLY A 3 0.270 7.341 -0.890 1.00 0.00 C ATOM 37 C GLY A 3 1.261 6.835 0.154 1.00 0.00 C ATOM 38 O GLY A 3 0.884 6.509 1.259 1.00 0.00 O ATOM 0 H GLY A 3 -0.464 5.350 -1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.782 7.536 -1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.171 8.284 -0.566 1.00 0.00 H new ATOM 42 N THR A 4 2.523 6.762 -0.182 1.00 0.00 N ATOM 43 CA THR A 4 3.525 6.271 0.801 1.00 0.00 C ATOM 44 C THR A 4 3.234 6.873 2.173 1.00 0.00 C ATOM 45 O THR A 4 3.124 8.073 2.329 1.00 0.00 O ATOM 46 CB THR A 4 4.874 6.739 0.262 1.00 0.00 C ATOM 47 OG1 THR A 4 4.671 7.666 -0.795 1.00 0.00 O ATOM 48 CG2 THR A 4 5.648 5.528 -0.259 1.00 0.00 C ATOM 0 H THR A 4 2.899 7.021 -1.094 1.00 0.00 H new ATOM 0 HA THR A 4 3.505 5.188 0.922 1.00 0.00 H new ATOM 0 HB THR A 4 5.440 7.224 1.057 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.719 7.198 -1.655 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.614 5.853 -0.646 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.803 4.818 0.554 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.080 5.049 -1.056 1.00 0.00 H new ATOM 56 N GLY A 5 3.067 6.043 3.164 1.00 0.00 N ATOM 57 CA GLY A 5 2.737 6.559 4.518 1.00 0.00 C ATOM 58 C GLY A 5 1.283 6.199 4.807 1.00 0.00 C ATOM 59 O GLY A 5 0.842 6.173 5.939 1.00 0.00 O ATOM 0 H GLY A 5 3.145 5.028 3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.396 6.119 5.266 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.880 7.639 4.562 1.00 0.00 H new ATOM 63 N LYS A 6 0.543 5.889 3.774 1.00 0.00 N ATOM 64 CA LYS A 6 -0.875 5.492 3.953 1.00 0.00 C ATOM 65 C LYS A 6 -0.899 4.040 4.407 1.00 0.00 C ATOM 66 O LYS A 6 0.070 3.332 4.245 1.00 0.00 O ATOM 67 CB LYS A 6 -1.504 5.632 2.565 1.00 0.00 C ATOM 68 CG LYS A 6 -3.025 5.520 2.667 1.00 0.00 C ATOM 69 CD LYS A 6 -3.579 6.739 3.408 1.00 0.00 C ATOM 70 CE LYS A 6 -4.650 7.418 2.551 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.792 6.463 2.529 1.00 0.00 N ATOM 0 H LYS A 6 0.869 5.896 2.807 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.409 6.093 4.689 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.230 6.592 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.118 4.858 1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.463 5.457 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.298 4.606 3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.004 6.434 4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.774 7.441 3.626 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.946 8.377 2.977 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.282 7.616 1.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.687 6.992 2.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.742 5.882 1.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.746 5.847 3.366 1.00 0.00 H new ATOM 85 N SER A 7 -1.977 3.593 4.979 1.00 0.00 N ATOM 86 CA SER A 7 -2.026 2.181 5.454 1.00 0.00 C ATOM 87 C SER A 7 -2.800 1.299 4.472 1.00 0.00 C ATOM 88 O SER A 7 -3.886 1.635 4.043 1.00 0.00 O ATOM 89 CB SER A 7 -2.747 2.245 6.799 1.00 0.00 C ATOM 90 OG SER A 7 -3.612 3.374 6.813 1.00 0.00 O ATOM 0 H SER A 7 -2.824 4.138 5.139 1.00 0.00 H new ATOM 0 HA SER A 7 -1.030 1.746 5.538 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.319 1.332 6.962 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.023 2.317 7.610 1.00 0.00 H new ATOM 0 HG SER A 7 -4.078 3.418 7.674 1.00 0.00 H new ATOM 96 N CYS A 8 -2.254 0.165 4.121 1.00 0.00 N ATOM 97 CA CYS A 8 -2.969 -0.743 3.177 1.00 0.00 C ATOM 98 C CYS A 8 -2.613 -2.203 3.478 1.00 0.00 C ATOM 99 O CYS A 8 -1.934 -2.500 4.442 1.00 0.00 O ATOM 100 CB CYS A 8 -2.489 -0.346 1.776 1.00 0.00 C ATOM 101 SG CYS A 8 -0.700 -0.583 1.657 1.00 0.00 S ATOM 0 H CYS A 8 -1.347 -0.171 4.446 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.052 -0.653 3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.997 -0.948 1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.742 0.695 1.575 1.00 0.00 H new ATOM 106 N SER A 9 -3.068 -3.116 2.662 1.00 0.00 N ATOM 107 CA SER A 9 -2.759 -4.558 2.899 1.00 0.00 C ATOM 108 C SER A 9 -2.405 -5.247 1.581 1.00 0.00 C ATOM 109 O SER A 9 -2.120 -4.607 0.589 1.00 0.00 O ATOM 110 CB SER A 9 -4.042 -5.150 3.481 1.00 0.00 C ATOM 111 OG SER A 9 -5.079 -5.074 2.512 1.00 0.00 O ATOM 0 H SER A 9 -3.641 -2.926 1.840 1.00 0.00 H new ATOM 0 HA SER A 9 -1.908 -4.691 3.567 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.877 -6.187 3.773 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.330 -4.607 4.381 1.00 0.00 H new ATOM 0 HG SER A 9 -5.902 -5.455 2.883 1.00 0.00 H new ATOM 117 N ARG A 10 -2.443 -6.547 1.557 1.00 0.00 N ATOM 118 CA ARG A 10 -2.124 -7.279 0.299 1.00 0.00 C ATOM 119 C ARG A 10 -3.407 -7.513 -0.484 1.00 0.00 C ATOM 120 O ARG A 10 -3.570 -8.494 -1.182 1.00 0.00 O ATOM 121 CB ARG A 10 -1.496 -8.602 0.740 1.00 0.00 C ATOM 122 CG ARG A 10 -2.521 -9.424 1.524 1.00 0.00 C ATOM 123 CD ARG A 10 -1.885 -9.925 2.822 1.00 0.00 C ATOM 124 NE ARG A 10 -1.812 -11.404 2.670 1.00 0.00 N ATOM 125 CZ ARG A 10 -2.224 -12.180 3.634 1.00 0.00 C ATOM 126 NH1 ARG A 10 -1.703 -12.074 4.826 1.00 0.00 N ATOM 127 NH2 ARG A 10 -3.160 -13.059 3.407 1.00 0.00 N ATOM 0 H ARG A 10 -2.681 -7.137 2.354 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.445 -6.725 -0.349 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.156 -9.162 -0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.619 -8.411 1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.398 -8.816 1.747 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.862 -10.268 0.924 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.895 -9.494 2.968 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.485 -9.646 3.688 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.440 -11.811 1.812 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.973 -11.384 5.004 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.026 -12.681 5.579 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.569 -13.139 2.476 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.483 -13.666 4.160 1.00 0.00 H new ATOM 141 N ILE A 11 -4.310 -6.595 -0.364 1.00 0.00 N ATOM 142 CA ILE A 11 -5.609 -6.702 -1.087 1.00 0.00 C ATOM 143 C ILE A 11 -5.842 -5.442 -1.918 1.00 0.00 C ATOM 144 O ILE A 11 -6.124 -5.502 -3.097 1.00 0.00 O ATOM 145 CB ILE A 11 -6.667 -6.819 0.008 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.638 -8.231 0.598 1.00 0.00 C ATOM 147 CG2 ILE A 11 -8.049 -6.546 -0.591 1.00 0.00 C ATOM 148 CD1 ILE A 11 -7.750 -8.374 1.640 1.00 0.00 C ATOM 0 H ILE A 11 -4.208 -5.759 0.212 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.636 -7.552 -1.769 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.459 -6.093 0.794 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.770 -8.969 -0.193 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.668 -8.425 1.057 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.806 -6.629 0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.071 -5.541 -1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.255 -7.273 -1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.728 -9.380 2.059 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.598 -7.645 2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.716 -8.199 1.167 1.00 0.00 H new ATOM 160 N ALA A 12 -5.722 -4.301 -1.304 1.00 0.00 N ATOM 161 CA ALA A 12 -5.933 -3.027 -2.045 1.00 0.00 C ATOM 162 C ALA A 12 -4.681 -2.679 -2.853 1.00 0.00 C ATOM 163 O ALA A 12 -3.801 -1.984 -2.383 1.00 0.00 O ATOM 164 CB ALA A 12 -6.183 -1.975 -0.964 1.00 0.00 C ATOM 0 H ALA A 12 -5.486 -4.194 -0.317 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.762 -3.089 -2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.348 -1.005 -1.432 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.063 -2.252 -0.383 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.317 -1.917 -0.305 1.00 0.00 H new ATOM 170 N TYR A 13 -4.592 -3.157 -4.062 1.00 0.00 N ATOM 171 CA TYR A 13 -3.400 -2.860 -4.897 1.00 0.00 C ATOM 172 C TYR A 13 -3.506 -1.461 -5.507 1.00 0.00 C ATOM 173 O TYR A 13 -3.280 -1.264 -6.683 1.00 0.00 O ATOM 174 CB TYR A 13 -3.405 -3.930 -5.990 1.00 0.00 C ATOM 175 CG TYR A 13 -3.332 -5.299 -5.354 1.00 0.00 C ATOM 176 CD1 TYR A 13 -2.623 -5.483 -4.159 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.975 -6.386 -5.959 1.00 0.00 C ATOM 178 CE1 TYR A 13 -2.559 -6.753 -3.570 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.910 -7.655 -5.370 1.00 0.00 C ATOM 180 CZ TYR A 13 -3.202 -7.837 -4.176 1.00 0.00 C ATOM 181 OH TYR A 13 -3.139 -9.089 -3.596 1.00 0.00 O ATOM 0 H TYR A 13 -5.298 -3.743 -4.508 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.478 -2.876 -4.316 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.309 -3.845 -6.593 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.559 -3.783 -6.661 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.126 -4.646 -3.692 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.521 -6.246 -6.880 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.013 -6.895 -2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.406 -8.493 -5.837 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.563 -9.062 -2.713 1.00 0.00 H new ATOM 191 N ASN A 14 -3.838 -0.484 -4.708 1.00 0.00 N ATOM 192 CA ASN A 14 -3.946 0.906 -5.227 1.00 0.00 C ATOM 193 C ASN A 14 -2.974 1.803 -4.468 1.00 0.00 C ATOM 194 O ASN A 14 -3.302 2.897 -4.054 1.00 0.00 O ATOM 195 CB ASN A 14 -5.395 1.319 -4.960 1.00 0.00 C ATOM 196 CG ASN A 14 -5.615 2.755 -5.437 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.252 3.103 -6.542 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.198 3.610 -4.642 1.00 0.00 N ATOM 0 H ASN A 14 -4.040 -0.591 -3.714 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.700 0.985 -6.286 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.077 0.645 -5.478 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.616 1.241 -3.895 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.349 4.571 -4.949 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.503 3.317 -3.714 1.00 0.00 H new ATOM 205 N CYS A 15 -1.776 1.331 -4.276 1.00 0.00 N ATOM 206 CA CYS A 15 -0.760 2.130 -3.534 1.00 0.00 C ATOM 207 C CYS A 15 -0.027 3.082 -4.477 1.00 0.00 C ATOM 208 O CYS A 15 0.431 2.695 -5.534 1.00 0.00 O ATOM 209 CB CYS A 15 0.212 1.097 -2.967 1.00 0.00 C ATOM 210 SG CYS A 15 1.447 1.932 -1.942 1.00 0.00 S ATOM 0 H CYS A 15 -1.453 0.420 -4.603 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.214 2.745 -2.757 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.329 0.359 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.701 0.558 -3.778 1.00 0.00 H new ATOM 215 N CYS A 16 0.091 4.327 -4.104 1.00 0.00 N ATOM 216 CA CYS A 16 0.799 5.301 -4.977 1.00 0.00 C ATOM 217 C CYS A 16 2.207 4.797 -5.306 1.00 0.00 C ATOM 218 O CYS A 16 2.824 5.230 -6.259 1.00 0.00 O ATOM 219 CB CYS A 16 0.874 6.590 -4.158 1.00 0.00 C ATOM 220 SG CYS A 16 -0.792 7.254 -3.921 1.00 0.00 S ATOM 0 H CYS A 16 -0.273 4.710 -3.232 1.00 0.00 H new ATOM 0 HA CYS A 16 0.284 5.448 -5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.339 6.393 -3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.499 7.322 -4.669 1.00 0.00 H new ATOM 225 N THR A 17 2.722 3.886 -4.524 1.00 0.00 N ATOM 226 CA THR A 17 4.092 3.360 -4.796 1.00 0.00 C ATOM 227 C THR A 17 4.014 2.103 -5.658 1.00 0.00 C ATOM 228 O THR A 17 5.003 1.622 -6.172 1.00 0.00 O ATOM 229 CB THR A 17 4.673 3.029 -3.422 1.00 0.00 C ATOM 230 OG1 THR A 17 4.097 3.887 -2.448 1.00 0.00 O ATOM 231 CG2 THR A 17 6.190 3.221 -3.447 1.00 0.00 C ATOM 0 H THR A 17 2.255 3.484 -3.711 1.00 0.00 H new ATOM 0 HA THR A 17 4.708 4.079 -5.336 1.00 0.00 H new ATOM 0 HB THR A 17 4.447 1.993 -3.171 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.296 3.465 -2.073 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.603 2.985 -2.466 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.628 2.559 -4.194 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.422 4.256 -3.698 1.00 0.00 H new ATOM 239 N GLY A 18 2.841 1.570 -5.814 1.00 0.00 N ATOM 240 CA GLY A 18 2.678 0.339 -6.638 1.00 0.00 C ATOM 241 C GLY A 18 2.211 -0.810 -5.743 1.00 0.00 C ATOM 242 O GLY A 18 1.041 -1.137 -5.696 1.00 0.00 O ATOM 0 H GLY A 18 1.980 1.933 -5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.953 0.513 -7.433 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.622 0.081 -7.118 1.00 0.00 H new ATOM 246 N SER A 19 3.116 -1.422 -5.029 1.00 0.00 N ATOM 247 CA SER A 19 2.722 -2.545 -4.133 1.00 0.00 C ATOM 248 C SER A 19 2.442 -2.016 -2.726 1.00 0.00 C ATOM 249 O SER A 19 3.015 -1.034 -2.296 1.00 0.00 O ATOM 250 CB SER A 19 3.925 -3.485 -4.122 1.00 0.00 C ATOM 251 OG SER A 19 3.559 -4.724 -4.715 1.00 0.00 O ATOM 0 H SER A 19 4.110 -1.193 -5.028 1.00 0.00 H new ATOM 0 HA SER A 19 1.817 -3.049 -4.472 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.755 -3.038 -4.669 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.267 -3.645 -3.099 1.00 0.00 H new ATOM 0 HG SER A 19 4.330 -5.329 -4.711 1.00 0.00 H new ATOM 257 N CYS A 20 1.560 -2.652 -2.006 1.00 0.00 N ATOM 258 CA CYS A 20 1.241 -2.179 -0.637 1.00 0.00 C ATOM 259 C CYS A 20 2.314 -2.635 0.355 1.00 0.00 C ATOM 260 O CYS A 20 2.622 -3.806 0.459 1.00 0.00 O ATOM 261 CB CYS A 20 -0.102 -2.810 -0.306 1.00 0.00 C ATOM 262 SG CYS A 20 -0.467 -2.579 1.452 1.00 0.00 S ATOM 0 H CYS A 20 1.047 -3.480 -2.310 1.00 0.00 H new ATOM 0 HA CYS A 20 1.207 -1.091 -0.577 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.887 -2.358 -0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.085 -3.873 -0.547 1.00 0.00 H new ATOM 267 N ARG A 21 2.884 -1.716 1.087 1.00 0.00 N ATOM 268 CA ARG A 21 3.935 -2.089 2.076 1.00 0.00 C ATOM 269 C ARG A 21 3.327 -2.960 3.174 1.00 0.00 C ATOM 270 O ARG A 21 2.129 -3.149 3.228 1.00 0.00 O ATOM 271 CB ARG A 21 4.427 -0.762 2.654 1.00 0.00 C ATOM 272 CG ARG A 21 5.954 -0.778 2.749 1.00 0.00 C ATOM 273 CD ARG A 21 6.372 -0.808 4.221 1.00 0.00 C ATOM 274 NE ARG A 21 7.833 -1.096 4.199 1.00 0.00 N ATOM 275 CZ ARG A 21 8.689 -0.123 4.054 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.158 0.497 5.102 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.078 0.230 2.859 1.00 0.00 N ATOM 0 H ARG A 21 2.666 -0.721 1.042 1.00 0.00 H new ATOM 0 HA ARG A 21 4.747 -2.659 1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.101 0.064 2.023 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.993 -0.600 3.641 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.353 -1.649 2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.369 0.103 2.260 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.164 0.144 4.710 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.826 -1.575 4.771 1.00 0.00 H new ATOM 0 HE ARG A 21 8.165 -2.056 4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.855 0.221 6.036 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.828 1.258 4.987 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.712 -0.255 2.040 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.748 0.991 2.745 1.00 0.00 H new ATOM 291 N SER A 22 4.145 -3.489 4.045 1.00 0.00 N ATOM 292 CA SER A 22 3.638 -4.356 5.146 1.00 0.00 C ATOM 293 C SER A 22 2.700 -3.574 6.069 1.00 0.00 C ATOM 294 O SER A 22 2.919 -3.480 7.260 1.00 0.00 O ATOM 295 CB SER A 22 4.889 -4.796 5.906 1.00 0.00 C ATOM 296 OG SER A 22 4.687 -6.103 6.426 1.00 0.00 O ATOM 0 H SER A 22 5.156 -3.355 4.039 1.00 0.00 H new ATOM 0 HA SER A 22 3.064 -5.202 4.766 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.754 -4.786 5.243 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.100 -4.098 6.716 1.00 0.00 H new ATOM 0 HG SER A 22 5.488 -6.389 6.913 1.00 0.00 H new ATOM 302 N GLY A 23 1.656 -3.016 5.528 1.00 0.00 N ATOM 303 CA GLY A 23 0.697 -2.246 6.364 1.00 0.00 C ATOM 304 C GLY A 23 0.672 -0.785 5.909 1.00 0.00 C ATOM 305 O GLY A 23 -0.065 0.023 6.439 1.00 0.00 O ATOM 0 H GLY A 23 1.424 -3.061 4.536 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.300 -2.679 6.283 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.986 -2.305 7.413 1.00 0.00 H new ATOM 309 N LYS A 24 1.461 -0.430 4.928 1.00 0.00 N ATOM 310 CA LYS A 24 1.454 0.987 4.466 1.00 0.00 C ATOM 311 C LYS A 24 1.849 1.089 3.000 1.00 0.00 C ATOM 312 O LYS A 24 1.854 0.119 2.276 1.00 0.00 O ATOM 313 CB LYS A 24 2.485 1.709 5.330 1.00 0.00 C ATOM 314 CG LYS A 24 1.809 2.867 6.067 1.00 0.00 C ATOM 315 CD LYS A 24 2.491 3.086 7.418 1.00 0.00 C ATOM 316 CE LYS A 24 1.539 3.836 8.351 1.00 0.00 C ATOM 317 NZ LYS A 24 2.377 4.242 9.512 1.00 0.00 N ATOM 0 H LYS A 24 2.101 -1.051 4.434 1.00 0.00 H new ATOM 0 HA LYS A 24 0.459 1.422 4.559 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.925 1.015 6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.298 2.084 4.708 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.867 3.776 5.468 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.751 2.649 6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.769 2.128 7.857 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.411 3.655 7.285 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.104 4.704 7.856 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.711 3.200 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.793 4.763 10.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.773 3.395 9.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.152 4.852 9.184 1.00 0.00 H new ATOM 331 N CYS A 25 2.178 2.268 2.562 1.00 0.00 N ATOM 332 CA CYS A 25 2.572 2.454 1.139 1.00 0.00 C ATOM 333 C CYS A 25 4.025 2.925 1.037 1.00 0.00 C ATOM 334 O CYS A 25 4.685 2.542 0.085 1.00 0.00 O ATOM 335 CB CYS A 25 1.624 3.518 0.616 1.00 0.00 C ATOM 336 SG CYS A 25 0.375 2.739 -0.434 1.00 0.00 S ATOM 337 OXT CYS A 25 4.452 3.661 1.912 1.00 0.00 O ATOM 0 H CYS A 25 2.192 3.116 3.129 1.00 0.00 H new ATOM 0 HA CYS A 25 2.509 1.528 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.146 4.036 1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.177 4.267 0.049 1.00 0.00 H new TER 342 CYS A 25