USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 191 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot -112:sc= 1.94 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.1) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -167:sc= 1.19 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0374 (180deg=-0.272) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 153:sc= -0.293 (180deg=-1.22) USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= 1.2 (180deg=1.04) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.981 -5.499 5.825 1.00 0.00 N ATOM 2 CA CYS A 1 -2.262 -4.682 4.859 1.00 0.00 C ATOM 3 C CYS A 1 -3.133 -3.550 4.321 1.00 0.00 C ATOM 4 O CYS A 1 -3.936 -3.740 3.407 1.00 0.00 O ATOM 5 CB CYS A 1 -1.729 -5.538 3.723 1.00 0.00 C ATOM 6 SG CYS A 1 -0.336 -6.634 4.176 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.359 -6.258 6.169 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.281 -4.907 6.626 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.818 -5.917 5.371 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.417 -4.228 5.376 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.543 -6.150 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.409 -4.883 2.913 1.00 0.00 H new ATOM 13 N SER A 2 -2.998 -2.390 4.913 1.00 0.00 N ATOM 14 CA SER A 2 -3.731 -1.229 4.508 1.00 0.00 C ATOM 15 C SER A 2 -2.737 -0.190 4.014 1.00 0.00 C ATOM 16 O SER A 2 -1.541 -0.256 4.338 1.00 0.00 O ATOM 17 CB SER A 2 -4.564 -0.706 5.691 1.00 0.00 C ATOM 18 OG SER A 2 -5.330 0.445 5.357 1.00 0.00 O ATOM 0 H SER A 2 -2.367 -2.229 5.698 1.00 0.00 H new ATOM 0 HA SER A 2 -4.424 -1.465 3.701 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.233 -1.495 6.036 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.899 -0.466 6.521 1.00 0.00 H new ATOM 0 HG SER A 2 -5.841 0.736 6.141 1.00 0.00 H new ATOM 24 N TYR A 3 -3.194 0.742 3.251 1.00 0.00 N ATOM 25 CA TYR A 3 -2.322 1.726 2.679 1.00 0.00 C ATOM 26 C TYR A 3 -2.829 3.116 3.043 1.00 0.00 C ATOM 27 O TYR A 3 -4.000 3.294 3.366 1.00 0.00 O ATOM 28 CB TYR A 3 -2.231 1.532 1.137 1.00 0.00 C ATOM 29 CG TYR A 3 -1.222 2.441 0.465 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.127 2.137 0.491 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.614 3.618 -0.160 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.057 2.976 -0.073 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.691 4.456 -0.738 1.00 0.00 C ATOM 34 CZ TYR A 3 0.645 4.132 -0.688 1.00 0.00 C ATOM 35 OH TYR A 3 1.576 4.988 -1.219 1.00 0.00 O ATOM 0 H TYR A 3 -4.177 0.849 3.003 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.316 1.610 3.081 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.970 0.495 0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.213 1.709 0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.455 1.223 0.963 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.662 3.879 -0.192 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.107 2.727 -0.033 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.012 5.363 -1.228 1.00 0.00 H new ATOM 0 HH TYR A 3 1.592 5.818 -0.698 1.00 0.00 H new ATOM 45 N THR A 4 -1.967 4.073 3.057 1.00 0.00 N ATOM 46 CA THR A 4 -2.365 5.418 3.323 1.00 0.00 C ATOM 47 C THR A 4 -1.681 6.330 2.315 1.00 0.00 C ATOM 48 O THR A 4 -0.467 6.293 2.171 1.00 0.00 O ATOM 49 CB THR A 4 -1.983 5.833 4.755 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.303 4.752 5.662 1.00 0.00 O ATOM 51 CG2 THR A 4 -2.774 7.062 5.178 1.00 0.00 C ATOM 0 H THR A 4 -0.969 3.950 2.885 1.00 0.00 H new ATOM 0 HA THR A 4 -3.448 5.499 3.232 1.00 0.00 H new ATOM 0 HB THR A 4 -0.917 6.058 4.783 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.061 5.009 6.576 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.493 7.344 6.193 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.556 7.886 4.499 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.840 6.837 5.146 1.00 0.00 H new ATOM 59 N CYS A 5 -2.472 7.081 1.602 1.00 0.00 N ATOM 60 CA CYS A 5 -2.006 8.006 0.597 1.00 0.00 C ATOM 61 C CYS A 5 -2.277 9.402 1.115 1.00 0.00 C ATOM 62 O CYS A 5 -3.404 9.906 1.010 1.00 0.00 O ATOM 63 CB CYS A 5 -2.749 7.733 -0.731 1.00 0.00 C ATOM 64 SG CYS A 5 -2.393 8.842 -2.154 1.00 0.00 S ATOM 0 H CYS A 5 -3.487 7.069 1.703 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.940 7.892 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.524 6.712 -1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.820 7.777 -0.531 1.00 0.00 H new ATOM 83 N PRO A 7 -3.569 11.952 3.478 1.00 0.00 N ATOM 84 CA PRO A 7 -4.639 11.857 4.469 1.00 0.00 C ATOM 85 C PRO A 7 -5.734 10.835 4.068 1.00 0.00 C ATOM 86 O PRO A 7 -6.731 10.650 4.775 1.00 0.00 O ATOM 87 CB PRO A 7 -5.208 13.275 4.469 1.00 0.00 C ATOM 88 CG PRO A 7 -5.025 13.763 3.061 1.00 0.00 C ATOM 89 CD PRO A 7 -3.836 13.018 2.483 1.00 0.00 C ATOM 0 HA PRO A 7 -4.280 11.511 5.439 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.260 13.279 4.755 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.682 13.912 5.180 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.921 13.577 2.469 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.850 14.839 3.046 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.063 12.601 1.502 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.975 13.674 2.359 1.00 0.00 H new ATOM 97 N GLN A 8 -5.541 10.175 2.946 1.00 0.00 N ATOM 98 CA GLN A 8 -6.512 9.229 2.428 1.00 0.00 C ATOM 99 C GLN A 8 -6.131 7.801 2.746 1.00 0.00 C ATOM 100 O GLN A 8 -5.049 7.337 2.380 1.00 0.00 O ATOM 101 CB GLN A 8 -6.678 9.412 0.919 1.00 0.00 C ATOM 102 CG GLN A 8 -7.437 10.669 0.542 1.00 0.00 C ATOM 103 CD GLN A 8 -8.904 10.570 0.913 1.00 0.00 C ATOM 104 OE1 GLN A 8 -9.489 9.482 0.899 1.00 0.00 O ATOM 105 NE2 GLN A 8 -9.503 11.669 1.256 1.00 0.00 N ATOM 0 H GLN A 8 -4.708 10.277 2.366 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.464 9.432 2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.693 9.439 0.454 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.200 8.546 0.511 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.992 11.528 1.044 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.344 10.843 -0.530 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.990 12.551 1.257 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -10.487 11.651 1.525 1.00 0.00 H new ATOM 114 N THR A 9 -7.009 7.110 3.420 1.00 0.00 N ATOM 115 CA THR A 9 -6.794 5.724 3.731 1.00 0.00 C ATOM 116 C THR A 9 -7.173 4.906 2.502 1.00 0.00 C ATOM 117 O THR A 9 -8.203 5.176 1.861 1.00 0.00 O ATOM 118 CB THR A 9 -7.654 5.303 4.935 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.516 6.282 5.987 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.212 3.941 5.463 1.00 0.00 C ATOM 0 H THR A 9 -7.890 7.490 3.768 1.00 0.00 H new ATOM 0 HA THR A 9 -5.749 5.556 3.993 1.00 0.00 H new ATOM 0 HB THR A 9 -8.693 5.238 4.614 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.064 6.017 6.755 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.833 3.662 6.314 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.318 3.194 4.676 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.169 3.993 5.776 1.00 0.00 H new ATOM 128 N TYR A 10 -6.356 3.956 2.152 1.00 0.00 N ATOM 129 CA TYR A 10 -6.571 3.191 0.971 1.00 0.00 C ATOM 130 C TYR A 10 -6.465 1.706 1.307 1.00 0.00 C ATOM 131 O TYR A 10 -5.735 1.323 2.221 1.00 0.00 O ATOM 132 CB TYR A 10 -5.536 3.606 -0.076 1.00 0.00 C ATOM 133 CG TYR A 10 -5.898 3.210 -1.467 1.00 0.00 C ATOM 134 CD1 TYR A 10 -6.959 3.825 -2.096 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.189 2.241 -2.157 1.00 0.00 C ATOM 136 CE1 TYR A 10 -7.317 3.492 -3.375 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.538 1.897 -3.444 1.00 0.00 C ATOM 138 CZ TYR A 10 -6.607 2.530 -4.048 1.00 0.00 C ATOM 139 OH TYR A 10 -6.961 2.201 -5.326 1.00 0.00 O ATOM 0 H TYR A 10 -5.524 3.694 2.681 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.566 3.373 0.566 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.407 4.688 -0.038 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.575 3.161 0.180 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.519 4.584 -1.570 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.353 1.750 -1.681 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.153 3.983 -3.851 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.981 1.140 -3.976 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.360 1.505 -5.663 1.00 0.00 H new ATOM 149 N THR A 11 -7.174 0.886 0.594 1.00 0.00 N ATOM 150 CA THR A 11 -7.162 -0.522 0.861 1.00 0.00 C ATOM 151 C THR A 11 -6.413 -1.238 -0.242 1.00 0.00 C ATOM 152 O THR A 11 -6.746 -1.108 -1.418 1.00 0.00 O ATOM 153 CB THR A 11 -8.604 -1.047 0.978 1.00 0.00 C ATOM 154 OG1 THR A 11 -9.307 -0.234 1.932 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.633 -2.495 1.443 1.00 0.00 C ATOM 0 H THR A 11 -7.772 1.168 -0.182 1.00 0.00 H new ATOM 0 HA THR A 11 -6.654 -0.712 1.807 1.00 0.00 H new ATOM 0 HB THR A 11 -9.075 -0.997 -0.004 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.229 -0.554 2.018 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.667 -2.833 1.515 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.096 -3.118 0.727 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.157 -2.573 2.421 1.00 0.00 H new ATOM 163 N PHE A 12 -5.390 -1.955 0.122 1.00 0.00 N ATOM 164 CA PHE A 12 -4.614 -2.649 -0.853 1.00 0.00 C ATOM 165 C PHE A 12 -5.209 -4.044 -1.007 1.00 0.00 C ATOM 166 O PHE A 12 -5.491 -4.702 0.001 1.00 0.00 O ATOM 167 CB PHE A 12 -3.156 -2.722 -0.413 1.00 0.00 C ATOM 168 CG PHE A 12 -2.197 -2.805 -1.559 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.872 -4.015 -2.142 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.628 -1.651 -2.060 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.994 -4.073 -3.202 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.745 -1.701 -3.120 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.428 -2.916 -3.693 1.00 0.00 C ATOM 0 H PHE A 12 -5.077 -2.072 1.086 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.638 -2.126 -1.809 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.920 -1.843 0.187 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.020 -3.592 0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.311 -4.926 -1.762 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.877 -0.698 -1.617 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.749 -5.025 -3.648 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.303 -0.792 -3.500 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.261 -2.960 -4.523 1.00 0.00 H new ATOM 183 N PRO A 13 -5.447 -4.498 -2.252 1.00 0.00 N ATOM 184 CA PRO A 13 -6.075 -5.795 -2.521 1.00 0.00 C ATOM 185 C PRO A 13 -5.342 -6.983 -1.876 1.00 0.00 C ATOM 186 O PRO A 13 -5.917 -7.709 -1.053 1.00 0.00 O ATOM 187 CB PRO A 13 -6.057 -5.912 -4.060 1.00 0.00 C ATOM 188 CG PRO A 13 -5.101 -4.865 -4.524 1.00 0.00 C ATOM 189 CD PRO A 13 -5.154 -3.771 -3.501 1.00 0.00 C ATOM 0 HA PRO A 13 -7.076 -5.835 -2.091 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.736 -6.905 -4.375 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.051 -5.750 -4.478 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.092 -5.269 -4.611 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.380 -4.491 -5.509 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.210 -3.229 -3.441 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.928 -3.039 -3.733 1.00 0.00 H new ATOM 197 N THR A 14 -4.089 -7.155 -2.218 1.00 0.00 N ATOM 198 CA THR A 14 -3.304 -8.263 -1.754 1.00 0.00 C ATOM 199 C THR A 14 -2.291 -7.838 -0.683 1.00 0.00 C ATOM 200 O THR A 14 -1.517 -6.896 -0.875 1.00 0.00 O ATOM 201 CB THR A 14 -2.596 -8.897 -2.947 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.119 -7.843 -3.798 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.545 -9.796 -3.728 1.00 0.00 C ATOM 0 H THR A 14 -3.583 -6.519 -2.834 1.00 0.00 H new ATOM 0 HA THR A 14 -3.967 -8.991 -1.286 1.00 0.00 H new ATOM 0 HB THR A 14 -1.768 -9.510 -2.592 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.843 -8.218 -4.660 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.016 -10.236 -4.573 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.913 -10.589 -3.077 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.386 -9.207 -4.093 1.00 0.00 H new ATOM 211 N CYS A 15 -2.286 -8.548 0.427 1.00 0.00 N ATOM 212 CA CYS A 15 -1.421 -8.226 1.551 1.00 0.00 C ATOM 213 C CYS A 15 0.034 -8.568 1.203 1.00 0.00 C ATOM 214 O CYS A 15 0.963 -7.891 1.640 1.00 0.00 O ATOM 215 CB CYS A 15 -1.913 -8.961 2.821 1.00 0.00 C ATOM 216 SG CYS A 15 -1.118 -8.502 4.419 1.00 0.00 S ATOM 0 H CYS A 15 -2.879 -9.364 0.578 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.462 -7.157 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.985 -8.791 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.772 -10.031 2.668 1.00 0.00 H new ATOM 221 N GLU A 16 0.205 -9.583 0.355 1.00 0.00 N ATOM 222 CA GLU A 16 1.520 -9.999 -0.133 1.00 0.00 C ATOM 223 C GLU A 16 2.219 -8.816 -0.796 1.00 0.00 C ATOM 224 O GLU A 16 3.292 -8.377 -0.373 1.00 0.00 O ATOM 225 CB GLU A 16 1.341 -11.109 -1.171 1.00 0.00 C ATOM 226 CG GLU A 16 2.634 -11.578 -1.810 1.00 0.00 C ATOM 227 CD GLU A 16 2.394 -12.457 -3.002 1.00 0.00 C ATOM 228 OE1 GLU A 16 2.181 -11.917 -4.117 1.00 0.00 O ATOM 229 OE2 GLU A 16 2.414 -13.699 -2.861 1.00 0.00 O ATOM 0 H GLU A 16 -0.566 -10.140 -0.013 1.00 0.00 H new ATOM 0 HA GLU A 16 2.119 -10.358 0.704 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.854 -11.960 -0.695 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.670 -10.754 -1.953 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.222 -10.712 -2.113 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.224 -12.122 -1.073 1.00 0.00 H new ATOM 236 N GLU A 17 1.555 -8.275 -1.790 1.00 0.00 N ATOM 237 CA GLU A 17 2.072 -7.187 -2.572 1.00 0.00 C ATOM 238 C GLU A 17 2.123 -5.911 -1.775 1.00 0.00 C ATOM 239 O GLU A 17 3.034 -5.131 -1.941 1.00 0.00 O ATOM 240 CB GLU A 17 1.243 -7.022 -3.819 1.00 0.00 C ATOM 241 CG GLU A 17 1.355 -8.200 -4.754 1.00 0.00 C ATOM 242 CD GLU A 17 0.331 -8.163 -5.829 1.00 0.00 C ATOM 243 OE1 GLU A 17 -0.649 -8.921 -5.739 1.00 0.00 O ATOM 244 OE2 GLU A 17 0.458 -7.362 -6.770 1.00 0.00 O ATOM 0 H GLU A 17 0.627 -8.586 -2.079 1.00 0.00 H new ATOM 0 HA GLU A 17 3.097 -7.420 -2.860 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.199 -6.883 -3.540 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.556 -6.118 -4.341 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.349 -8.213 -5.202 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.249 -9.124 -4.186 1.00 0.00 H new ATOM 251 N ALA A 18 1.169 -5.721 -0.880 1.00 0.00 N ATOM 252 CA ALA A 18 1.134 -4.536 -0.026 1.00 0.00 C ATOM 253 C ALA A 18 2.391 -4.430 0.825 1.00 0.00 C ATOM 254 O ALA A 18 2.875 -3.333 1.099 1.00 0.00 O ATOM 255 CB ALA A 18 -0.079 -4.565 0.859 1.00 0.00 C ATOM 0 H ALA A 18 0.402 -6.374 -0.722 1.00 0.00 H new ATOM 0 HA ALA A 18 1.085 -3.661 -0.675 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.091 -3.676 1.489 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.978 -4.586 0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.049 -5.455 1.488 1.00 0.00 H new ATOM 261 N LYS A 19 2.925 -5.566 1.234 1.00 0.00 N ATOM 262 CA LYS A 19 4.145 -5.586 2.026 1.00 0.00 C ATOM 263 C LYS A 19 5.364 -5.371 1.149 1.00 0.00 C ATOM 264 O LYS A 19 6.430 -5.018 1.637 1.00 0.00 O ATOM 265 CB LYS A 19 4.280 -6.888 2.816 1.00 0.00 C ATOM 266 CG LYS A 19 3.185 -7.095 3.853 1.00 0.00 C ATOM 267 CD LYS A 19 3.401 -8.361 4.675 1.00 0.00 C ATOM 268 CE LYS A 19 3.357 -9.627 3.826 1.00 0.00 C ATOM 269 NZ LYS A 19 3.587 -10.842 4.640 1.00 0.00 N ATOM 0 H LYS A 19 2.535 -6.487 1.032 1.00 0.00 H new ATOM 0 HA LYS A 19 4.082 -4.765 2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.271 -7.727 2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.248 -6.899 3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.150 -6.233 4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.218 -7.150 3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.364 -8.301 5.181 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.637 -8.421 5.450 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.389 -9.699 3.331 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.112 -9.566 3.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.550 -11.682 4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.521 -10.785 5.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.852 -10.914 5.372 1.00 0.00 H new ATOM 283 N LYS A 20 5.193 -5.557 -0.135 1.00 0.00 N ATOM 284 CA LYS A 20 6.267 -5.402 -1.090 1.00 0.00 C ATOM 285 C LYS A 20 6.266 -3.977 -1.644 1.00 0.00 C ATOM 286 O LYS A 20 7.321 -3.397 -1.926 1.00 0.00 O ATOM 287 CB LYS A 20 6.082 -6.428 -2.224 1.00 0.00 C ATOM 288 CG LYS A 20 7.096 -6.348 -3.356 1.00 0.00 C ATOM 289 CD LYS A 20 8.512 -6.631 -2.888 1.00 0.00 C ATOM 290 CE LYS A 20 9.495 -6.570 -4.051 1.00 0.00 C ATOM 291 NZ LYS A 20 9.185 -7.567 -5.103 1.00 0.00 N ATOM 0 H LYS A 20 4.301 -5.822 -0.552 1.00 0.00 H new ATOM 0 HA LYS A 20 7.226 -5.578 -0.604 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.123 -7.429 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.084 -6.302 -2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.824 -7.061 -4.134 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.057 -5.356 -3.805 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.799 -5.906 -2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.555 -7.616 -2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.479 -5.570 -4.485 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.505 -6.740 -3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.009 -7.680 -5.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.959 -8.480 -4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.370 -7.241 -5.660 1.00 0.00 H new ATOM 305 N MET A 21 5.090 -3.419 -1.765 1.00 0.00 N ATOM 306 CA MET A 21 4.893 -2.102 -2.310 1.00 0.00 C ATOM 307 C MET A 21 5.291 -1.016 -1.330 1.00 0.00 C ATOM 308 O MET A 21 4.615 -0.781 -0.310 1.00 0.00 O ATOM 309 CB MET A 21 3.438 -1.917 -2.759 1.00 0.00 C ATOM 310 CG MET A 21 3.127 -0.549 -3.357 1.00 0.00 C ATOM 311 SD MET A 21 4.136 -0.168 -4.805 1.00 0.00 S ATOM 312 CE MET A 21 3.459 1.427 -5.258 1.00 0.00 C ATOM 0 H MET A 21 4.224 -3.878 -1.481 1.00 0.00 H new ATOM 0 HA MET A 21 5.544 -2.009 -3.179 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.199 -2.684 -3.496 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.784 -2.082 -1.903 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.074 -0.511 -3.634 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.285 0.218 -2.599 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.976 1.804 -6.140 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.396 1.322 -5.477 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.592 2.126 -4.433 1.00 0.00 H new ATOM 322 N LYS A 22 6.396 -0.389 -1.625 1.00 0.00 N ATOM 323 CA LYS A 22 6.875 0.748 -0.890 1.00 0.00 C ATOM 324 C LYS A 22 5.974 1.916 -1.244 1.00 0.00 C ATOM 325 O LYS A 22 5.482 1.987 -2.380 1.00 0.00 O ATOM 326 CB LYS A 22 8.346 0.999 -1.252 1.00 0.00 C ATOM 327 CG LYS A 22 9.251 -0.130 -0.760 1.00 0.00 C ATOM 328 CD LYS A 22 10.701 -0.048 -1.254 1.00 0.00 C ATOM 329 CE LYS A 22 10.908 -0.657 -2.653 1.00 0.00 C ATOM 330 NZ LYS A 22 10.307 0.124 -3.759 1.00 0.00 N ATOM 0 H LYS A 22 7.001 -0.660 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 22 6.841 0.592 0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.443 1.098 -2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.672 1.943 -0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.252 -0.128 0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.826 -1.083 -1.077 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.012 0.996 -1.271 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.348 -0.562 -0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.978 -0.758 -2.836 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.486 -1.662 -2.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.836 -0.054 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.316 -0.163 -3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.347 1.138 -3.530 1.00 0.00 H new ATOM 344 N LYS A 23 5.726 2.804 -0.312 1.00 0.00 N ATOM 345 CA LYS A 23 4.719 3.813 -0.543 1.00 0.00 C ATOM 346 C LYS A 23 5.145 4.823 -1.610 1.00 0.00 C ATOM 347 O LYS A 23 6.250 5.381 -1.572 1.00 0.00 O ATOM 348 CB LYS A 23 4.183 4.438 0.792 1.00 0.00 C ATOM 349 CG LYS A 23 5.034 5.491 1.515 1.00 0.00 C ATOM 350 CD LYS A 23 4.872 6.848 0.863 1.00 0.00 C ATOM 351 CE LYS A 23 5.474 7.967 1.667 1.00 0.00 C ATOM 352 NZ LYS A 23 5.199 9.267 1.032 1.00 0.00 N ATOM 0 H LYS A 23 6.194 2.851 0.593 1.00 0.00 H new ATOM 0 HA LYS A 23 3.848 3.319 -0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.214 4.888 0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.008 3.620 1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.739 5.548 2.563 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.083 5.195 1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.336 6.828 -0.123 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.811 7.047 0.713 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.066 7.956 2.678 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.550 7.820 1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.563 10.032 1.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.666 9.306 0.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.173 9.383 0.908 1.00 0.00 H new ATOM 366 N ARG A 24 4.290 4.996 -2.588 1.00 0.00 N ATOM 367 CA ARG A 24 4.546 5.901 -3.691 1.00 0.00 C ATOM 368 C ARG A 24 3.784 7.203 -3.459 1.00 0.00 C ATOM 369 O ARG A 24 4.108 8.258 -4.009 1.00 0.00 O ATOM 370 CB ARG A 24 4.159 5.224 -5.015 1.00 0.00 C ATOM 371 CG ARG A 24 4.395 6.061 -6.260 1.00 0.00 C ATOM 372 CD ARG A 24 4.189 5.243 -7.522 1.00 0.00 C ATOM 373 NE ARG A 24 2.848 4.628 -7.604 1.00 0.00 N ATOM 374 CZ ARG A 24 2.430 3.856 -8.625 1.00 0.00 C ATOM 375 NH1 ARG A 24 3.228 3.639 -9.663 1.00 0.00 N ATOM 376 NH2 ARG A 24 1.209 3.319 -8.601 1.00 0.00 N ATOM 0 H ARG A 24 3.393 4.514 -2.645 1.00 0.00 H new ATOM 0 HA ARG A 24 5.607 6.143 -3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.722 4.295 -5.108 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.104 4.954 -4.972 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.716 6.913 -6.262 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.409 6.461 -6.245 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.342 5.883 -8.391 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.945 4.459 -7.566 1.00 0.00 H new ATOM 0 HE ARG A 24 2.197 4.799 -6.838 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.158 4.057 -9.687 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.911 3.054 -10.436 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.591 3.493 -7.809 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.894 2.734 -9.375 1.00 0.00 H new ATOM 390 N CYS A 25 2.800 7.114 -2.638 1.00 0.00 N ATOM 391 CA CYS A 25 2.039 8.236 -2.204 1.00 0.00 C ATOM 392 C CYS A 25 2.213 8.290 -0.727 1.00 0.00 C ATOM 393 O CYS A 25 1.736 7.358 -0.069 1.00 0.00 O ATOM 394 CB CYS A 25 0.554 8.092 -2.554 1.00 0.00 C ATOM 395 SG CYS A 25 -0.476 9.471 -1.934 1.00 0.00 S ATOM 396 OXT CYS A 25 2.890 9.212 -0.223 1.00 0.00 O ATOM 0 H CYS A 25 2.490 6.230 -2.235 1.00 0.00 H new ATOM 0 HA CYS A 25 2.380 9.146 -2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.448 8.028 -3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.180 7.155 -2.141 1.00 0.00 H new