USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -60:sc= -4.23 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0994 USER MOD Single : A 13 ASN : amide:sc= -0.155 K(o=-0.15,f=-2.1!) USER MOD Single : A 20 TYR OH : rot 73:sc= 0.205 USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= 0.527 (180deg=-0.322!) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.801 -8.413 9.566 1.00 1.00 N ATOM 16 CA ASP A 2 0.782 -8.373 8.526 1.00 1.00 C ATOM 17 C ASP A 2 0.849 -7.060 7.752 1.00 1.00 C ATOM 18 O ASP A 2 0.668 -7.040 6.534 1.00 1.00 O ATOM 19 CB ASP A 2 -0.605 -8.552 9.147 1.00 1.00 C ATOM 20 CG ASP A 2 -1.724 -8.420 8.131 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.443 -8.538 6.920 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.880 -8.197 8.546 1.00 1.00 O ATOM 0 HA ASP A 2 0.968 -9.189 7.828 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.663 -9.533 9.620 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.745 -7.810 9.933 1.00 1.00 H new ATOM 27 N CYS A 3 1.110 -5.968 8.473 1.00 1.00 N ATOM 28 CA CYS A 3 1.207 -4.631 7.880 1.00 1.00 C ATOM 29 C CYS A 3 0.119 -4.381 6.837 1.00 1.00 C ATOM 30 O CYS A 3 -0.788 -5.193 6.657 1.00 1.00 O ATOM 31 CB CYS A 3 2.587 -4.407 7.266 1.00 1.00 C ATOM 32 SG CYS A 3 3.103 -5.674 6.064 1.00 1.00 S ATOM 0 H CYS A 3 1.260 -5.984 9.482 1.00 1.00 H new ATOM 0 HA CYS A 3 1.058 -3.916 8.689 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.597 -3.434 6.774 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.324 -4.366 8.068 1.00 1.00 H new ATOM 37 N GLY A 4 0.199 -3.231 6.174 1.00 1.00 N ATOM 38 CA GLY A 4 -0.777 -2.871 5.194 1.00 1.00 C ATOM 39 C GLY A 4 -0.972 -3.920 4.119 1.00 1.00 C ATOM 40 O GLY A 4 -0.211 -4.883 4.030 1.00 1.00 O ATOM 0 H GLY A 4 0.938 -2.542 6.310 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.730 -2.691 5.691 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.480 -1.933 4.725 1.00 1.00 H new ATOM 44 N LYS A 5 -1.996 -3.722 3.301 1.00 1.00 N ATOM 45 CA LYS A 5 -2.306 -4.640 2.216 1.00 1.00 C ATOM 46 C LYS A 5 -2.275 -3.918 0.872 1.00 1.00 C ATOM 47 O LYS A 5 -2.066 -2.706 0.812 1.00 1.00 O ATOM 48 CB LYS A 5 -3.679 -5.273 2.440 1.00 1.00 C ATOM 49 CG LYS A 5 -3.958 -5.617 3.894 1.00 1.00 C ATOM 50 CD LYS A 5 -5.221 -4.941 4.406 1.00 1.00 C ATOM 51 CE LYS A 5 -6.442 -5.346 3.594 1.00 1.00 C ATOM 52 NZ LYS A 5 -7.201 -6.449 4.245 1.00 1.00 N ATOM 0 H LYS A 5 -2.631 -2.926 3.370 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.550 -5.425 2.203 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.448 -4.589 2.083 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.755 -6.179 1.839 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.057 -6.697 3.999 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.110 -5.314 4.508 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -5.376 -5.203 5.453 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.098 -3.859 4.364 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -7.095 -4.483 3.465 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -6.128 -5.660 2.598 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -8.025 -6.695 3.660 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -6.586 -7.282 4.345 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -7.523 -6.141 5.185 1.00 1.00 H new ATOM 66 N LEU A 6 -2.482 -4.669 -0.205 1.00 1.00 N ATOM 67 CA LEU A 6 -2.476 -4.099 -1.547 1.00 1.00 C ATOM 68 C LEU A 6 -3.672 -3.172 -1.753 1.00 1.00 C ATOM 69 O LEU A 6 -4.822 -3.596 -1.641 1.00 1.00 O ATOM 70 CB LEU A 6 -2.488 -5.215 -2.596 1.00 1.00 C ATOM 71 CG LEU A 6 -1.262 -5.259 -3.509 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.274 -6.521 -4.358 1.00 1.00 C ATOM 73 CD2 LEU A 6 -1.211 -4.020 -4.391 1.00 1.00 C ATOM 0 H LEU A 6 -2.656 -5.674 -0.174 1.00 1.00 H new ATOM 0 HA LEU A 6 -1.565 -3.512 -1.662 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -2.575 -6.173 -2.084 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.379 -5.102 -3.214 1.00 1.00 H new ATOM 0 HG LEU A 6 -0.368 -5.274 -2.886 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.394 -6.535 -5.001 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.263 -7.396 -3.709 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -2.174 -6.537 -4.973 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.332 -4.067 -5.034 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -2.109 -3.974 -5.006 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.154 -3.130 -3.765 1.00 1.00 H new ATOM 85 N PHE A 7 -3.392 -1.903 -2.052 1.00 1.00 N ATOM 86 CA PHE A 7 -4.454 -0.909 -2.273 1.00 1.00 C ATOM 87 C PHE A 7 -5.131 -0.502 -0.963 1.00 1.00 C ATOM 88 O PHE A 7 -6.022 0.347 -0.959 1.00 1.00 O ATOM 89 CB PHE A 7 -5.505 -1.456 -3.245 1.00 1.00 C ATOM 90 CG PHE A 7 -4.918 -2.113 -4.461 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.410 -1.348 -5.500 1.00 1.00 C ATOM 92 CD2 PHE A 7 -4.875 -3.494 -4.567 1.00 1.00 C ATOM 93 CE1 PHE A 7 -3.870 -1.949 -6.621 1.00 1.00 C ATOM 94 CE2 PHE A 7 -4.336 -4.100 -5.686 1.00 1.00 C ATOM 95 CZ PHE A 7 -3.833 -3.327 -6.714 1.00 1.00 C ATOM 0 H PHE A 7 -2.445 -1.536 -2.147 1.00 1.00 H new ATOM 0 HA PHE A 7 -3.985 -0.024 -2.703 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.132 -2.177 -2.720 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.154 -0.640 -3.562 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.437 -0.270 -5.432 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -5.267 -4.104 -3.766 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.477 -1.342 -7.424 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -4.308 -5.177 -5.757 1.00 1.00 H new ATOM 0 HZ PHE A 7 -3.411 -3.799 -7.589 1.00 1.00 H new ATOM 105 N SER A 8 -4.711 -1.105 0.146 1.00 1.00 N ATOM 106 CA SER A 8 -5.289 -0.792 1.446 1.00 1.00 C ATOM 107 C SER A 8 -4.874 0.593 1.920 1.00 1.00 C ATOM 108 O SER A 8 -4.082 0.729 2.854 1.00 1.00 O ATOM 109 CB SER A 8 -4.888 -1.847 2.474 1.00 1.00 C ATOM 110 OG SER A 8 -5.841 -2.894 2.525 1.00 1.00 O ATOM 0 H SER A 8 -3.975 -1.811 0.169 1.00 1.00 H new ATOM 0 HA SER A 8 -6.374 -0.797 1.338 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.909 -2.254 2.220 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.796 -1.386 3.457 1.00 1.00 H new ATOM 0 HG SER A 8 -6.715 -2.529 2.776 1.00 1.00 H new ATOM 116 N GLY A 9 -5.426 1.614 1.273 1.00 1.00 N ATOM 117 CA GLY A 9 -5.124 2.995 1.630 1.00 1.00 C ATOM 118 C GLY A 9 -3.700 3.193 2.117 1.00 1.00 C ATOM 119 O GLY A 9 -2.784 2.496 1.682 1.00 1.00 O ATOM 0 H GLY A 9 -6.084 1.511 0.500 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.296 3.633 0.763 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -5.815 3.321 2.407 1.00 1.00 H new ATOM 123 N CYS A 10 -3.522 4.140 3.028 1.00 1.00 N ATOM 124 CA CYS A 10 -2.213 4.431 3.589 1.00 1.00 C ATOM 125 C CYS A 10 -2.297 4.585 5.105 1.00 1.00 C ATOM 126 O CYS A 10 -2.334 5.700 5.625 1.00 1.00 O ATOM 127 CB CYS A 10 -1.628 5.697 2.961 1.00 1.00 C ATOM 128 SG CYS A 10 -0.722 5.405 1.407 1.00 1.00 S ATOM 0 H CYS A 10 -4.274 4.723 3.395 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.554 3.593 3.363 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.437 6.403 2.771 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -0.956 6.168 3.678 1.00 1.00 H new ATOM 133 N ASP A 11 -2.331 3.456 5.807 1.00 1.00 N ATOM 134 CA ASP A 11 -2.418 3.460 7.265 1.00 1.00 C ATOM 135 C ASP A 11 -1.119 3.955 7.895 1.00 1.00 C ATOM 136 O ASP A 11 -0.064 3.946 7.260 1.00 1.00 O ATOM 137 CB ASP A 11 -2.743 2.057 7.779 1.00 1.00 C ATOM 138 CG ASP A 11 -4.112 1.581 7.334 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.066 2.385 7.385 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.230 0.403 6.934 1.00 1.00 O ATOM 0 H ASP A 11 -2.300 2.526 5.390 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.218 4.143 7.551 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -1.985 1.358 7.424 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.696 2.052 8.868 1.00 1.00 H new ATOM 145 N THR A 12 -1.207 4.388 9.149 1.00 1.00 N ATOM 146 CA THR A 12 -0.047 4.889 9.873 1.00 1.00 C ATOM 147 C THR A 12 0.927 3.764 10.203 1.00 1.00 C ATOM 148 O THR A 12 1.941 3.585 9.530 1.00 1.00 O ATOM 149 CB THR A 12 -0.488 5.598 11.156 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.724 5.081 11.615 1.00 1.00 O ATOM 151 CG2 THR A 12 -0.649 7.093 10.989 1.00 1.00 C ATOM 0 H THR A 12 -2.074 4.401 9.686 1.00 1.00 H new ATOM 0 HA THR A 12 0.467 5.603 9.230 1.00 1.00 H new ATOM 0 HB THR A 12 0.309 5.414 11.876 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.988 5.546 12.437 1.00 1.00 H new ATOM 0 HG21 THR A 12 -0.963 7.533 11.935 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.302 7.529 10.684 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.402 7.295 10.227 1.00 1.00 H new ATOM 159 N ASN A 13 0.609 3.015 11.245 1.00 1.00 N ATOM 160 CA ASN A 13 1.449 1.904 11.680 1.00 1.00 C ATOM 161 C ASN A 13 1.511 0.816 10.613 1.00 1.00 C ATOM 162 O ASN A 13 2.591 0.358 10.241 1.00 1.00 O ATOM 163 CB ASN A 13 0.919 1.319 12.990 1.00 1.00 C ATOM 164 CG ASN A 13 2.012 0.673 13.819 1.00 1.00 C ATOM 165 OD1 ASN A 13 3.199 0.908 13.593 1.00 1.00 O ATOM 166 ND2 ASN A 13 1.615 -0.147 14.785 1.00 1.00 N ATOM 0 H ASN A 13 -0.229 3.154 11.810 1.00 1.00 H new ATOM 0 HA ASN A 13 2.457 2.286 11.841 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.445 2.109 13.572 1.00 1.00 H new ATOM 0 HB3 ASN A 13 0.149 0.580 12.769 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.305 -0.611 15.375 1.00 1.00 H new ATOM 0 HD22 ASN A 13 0.620 -0.312 14.937 1.00 1.00 H new ATOM 173 N ALA A 14 0.344 0.405 10.126 1.00 1.00 N ATOM 174 CA ALA A 14 0.254 -0.631 9.101 1.00 1.00 C ATOM 175 C ALA A 14 0.750 -0.149 7.734 1.00 1.00 C ATOM 176 O ALA A 14 0.490 -0.804 6.726 1.00 1.00 O ATOM 177 CB ALA A 14 -1.179 -1.130 8.991 1.00 1.00 C ATOM 0 H ALA A 14 -0.557 0.776 10.426 1.00 1.00 H new ATOM 0 HA ALA A 14 0.907 -1.448 9.409 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.237 -1.903 8.224 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.494 -1.544 9.948 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.833 -0.301 8.721 1.00 1.00 H new ATOM 183 N ASP A 15 1.453 0.994 7.713 1.00 1.00 N ATOM 184 CA ASP A 15 1.990 1.600 6.492 1.00 1.00 C ATOM 185 C ASP A 15 2.528 0.551 5.538 1.00 1.00 C ATOM 186 O ASP A 15 3.728 0.468 5.285 1.00 1.00 O ATOM 187 CB ASP A 15 3.094 2.604 6.839 1.00 1.00 C ATOM 188 CG ASP A 15 3.666 3.286 5.611 1.00 1.00 C ATOM 189 OD1 ASP A 15 2.947 4.099 4.994 1.00 1.00 O ATOM 190 OD2 ASP A 15 4.834 3.006 5.267 1.00 1.00 O ATOM 0 H ASP A 15 1.665 1.527 8.556 1.00 1.00 H new ATOM 0 HA ASP A 15 1.171 2.120 5.994 1.00 1.00 H new ATOM 0 HB2 ASP A 15 2.695 3.359 7.517 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.894 2.090 7.371 1.00 1.00 H new ATOM 195 N CYS A 16 1.594 -0.235 5.032 1.00 1.00 N ATOM 196 CA CYS A 16 1.850 -1.327 4.087 1.00 1.00 C ATOM 197 C CYS A 16 3.335 -1.592 3.858 1.00 1.00 C ATOM 198 O CYS A 16 4.060 -0.743 3.337 1.00 1.00 O ATOM 199 CB CYS A 16 1.166 -1.043 2.747 1.00 1.00 C ATOM 200 SG CYS A 16 -0.360 -0.053 2.854 1.00 1.00 S ATOM 0 H CYS A 16 0.607 -0.135 5.269 1.00 1.00 H new ATOM 0 HA CYS A 16 1.432 -2.226 4.540 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.872 -0.525 2.099 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.931 -1.993 2.268 1.00 1.00 H new ATOM 205 N CYS A 17 3.770 -2.787 4.248 1.00 1.00 N ATOM 206 CA CYS A 17 5.169 -3.204 4.093 1.00 1.00 C ATOM 207 C CYS A 17 5.759 -2.738 2.760 1.00 1.00 C ATOM 208 O CYS A 17 5.032 -2.383 1.833 1.00 1.00 O ATOM 209 CB CYS A 17 5.284 -4.725 4.194 1.00 1.00 C ATOM 210 SG CYS A 17 5.101 -5.377 5.884 1.00 1.00 S ATOM 0 H CYS A 17 3.171 -3.492 4.678 1.00 1.00 H new ATOM 0 HA CYS A 17 5.736 -2.736 4.898 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.524 -5.179 3.557 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.253 -5.032 3.801 1.00 1.00 H new ATOM 215 N GLU A 18 7.088 -2.737 2.682 1.00 1.00 N ATOM 216 CA GLU A 18 7.793 -2.307 1.477 1.00 1.00 C ATOM 217 C GLU A 18 7.467 -3.193 0.274 1.00 1.00 C ATOM 218 O GLU A 18 7.704 -4.401 0.292 1.00 1.00 O ATOM 219 CB GLU A 18 9.306 -2.296 1.726 1.00 1.00 C ATOM 220 CG GLU A 18 9.948 -3.677 1.710 1.00 1.00 C ATOM 221 CD GLU A 18 9.252 -4.658 2.632 1.00 1.00 C ATOM 222 OE1 GLU A 18 8.960 -4.284 3.787 1.00 1.00 O ATOM 223 OE2 GLU A 18 8.998 -5.802 2.198 1.00 1.00 O ATOM 0 H GLU A 18 7.700 -3.031 3.443 1.00 1.00 H new ATOM 0 HA GLU A 18 7.454 -1.298 1.243 1.00 1.00 H new ATOM 0 HB2 GLU A 18 9.784 -1.676 0.968 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.501 -1.827 2.690 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.933 -4.068 0.693 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.994 -3.590 2.003 1.00 1.00 H new ATOM 230 N GLY A 19 6.928 -2.572 -0.772 1.00 1.00 N ATOM 231 CA GLY A 19 6.578 -3.289 -1.984 1.00 1.00 C ATOM 232 C GLY A 19 5.730 -2.434 -2.899 1.00 1.00 C ATOM 233 O GLY A 19 6.051 -2.242 -4.072 1.00 1.00 O ATOM 0 H GLY A 19 6.726 -1.573 -0.800 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.486 -3.594 -2.505 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.037 -4.200 -1.728 1.00 1.00 H new ATOM 237 N TYR A 20 4.647 -1.914 -2.342 1.00 1.00 N ATOM 238 CA TYR A 20 3.725 -1.061 -3.061 1.00 1.00 C ATOM 239 C TYR A 20 3.962 0.404 -2.698 1.00 1.00 C ATOM 240 O TYR A 20 4.827 0.712 -1.878 1.00 1.00 O ATOM 241 CB TYR A 20 2.284 -1.479 -2.753 1.00 1.00 C ATOM 242 CG TYR A 20 2.127 -2.400 -1.559 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.580 -2.038 -0.298 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.529 -3.647 -1.707 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.442 -2.892 0.779 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.388 -4.504 -0.634 1.00 1.00 C ATOM 247 CZ TYR A 20 1.847 -4.122 0.606 1.00 1.00 C ATOM 248 OH TYR A 20 1.709 -4.973 1.679 1.00 1.00 O ATOM 0 H TYR A 20 4.385 -2.076 -1.370 1.00 1.00 H new ATOM 0 HA TYR A 20 3.895 -1.172 -4.132 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.690 -0.581 -2.582 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.869 -1.973 -3.631 1.00 1.00 H new ATOM 0 HD1 TYR A 20 3.047 -1.075 -0.157 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.168 -3.950 -2.679 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.800 -2.596 1.754 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.920 -5.468 -0.767 1.00 1.00 H new ATOM 0 HH TYR A 20 1.010 -4.635 2.277 1.00 1.00 H new ATOM 258 N VAL A 21 3.205 1.307 -3.315 1.00 1.00 N ATOM 259 CA VAL A 21 3.359 2.735 -3.050 1.00 1.00 C ATOM 260 C VAL A 21 2.322 3.227 -2.048 1.00 1.00 C ATOM 261 O VAL A 21 1.532 2.442 -1.527 1.00 1.00 O ATOM 262 CB VAL A 21 3.243 3.562 -4.345 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.375 3.220 -5.301 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.892 3.334 -5.004 1.00 1.00 C ATOM 0 H VAL A 21 2.483 1.078 -3.998 1.00 1.00 H new ATOM 0 HA VAL A 21 4.355 2.872 -2.629 1.00 1.00 H new ATOM 0 HB VAL A 21 3.323 4.618 -4.088 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.276 3.814 -6.210 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.331 3.440 -4.826 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.330 2.161 -5.554 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.828 3.926 -5.917 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.780 2.278 -5.248 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.098 3.635 -4.320 1.00 1.00 H new ATOM 274 N CYS A 22 2.328 4.531 -1.779 1.00 1.00 N ATOM 275 CA CYS A 22 1.380 5.115 -0.837 1.00 1.00 C ATOM 276 C CYS A 22 0.474 6.125 -1.530 1.00 1.00 C ATOM 277 O CYS A 22 0.001 7.082 -0.918 1.00 1.00 O ATOM 278 CB CYS A 22 2.119 5.775 0.332 1.00 1.00 C ATOM 279 SG CYS A 22 1.041 6.380 1.678 1.00 1.00 S ATOM 0 H CYS A 22 2.975 5.199 -2.198 1.00 1.00 H new ATOM 0 HA CYS A 22 0.757 4.311 -0.445 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.827 5.058 0.747 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.702 6.612 -0.052 1.00 1.00 H new ATOM 284 N ARG A 23 0.222 5.887 -2.808 1.00 1.00 N ATOM 285 CA ARG A 23 -0.646 6.755 -3.594 1.00 1.00 C ATOM 286 C ARG A 23 -2.094 6.588 -3.133 1.00 1.00 C ATOM 287 O ARG A 23 -2.336 6.197 -1.991 1.00 1.00 O ATOM 288 CB ARG A 23 -0.499 6.429 -5.080 1.00 1.00 C ATOM 289 CG ARG A 23 0.837 6.862 -5.654 1.00 1.00 C ATOM 290 CD ARG A 23 0.884 6.666 -7.158 1.00 1.00 C ATOM 291 NE ARG A 23 2.071 7.275 -7.754 1.00 1.00 N ATOM 292 CZ ARG A 23 2.259 8.590 -7.852 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.343 9.434 -7.395 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.367 9.061 -8.408 1.00 1.00 N ATOM 0 H ARG A 23 0.607 5.097 -3.326 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.356 7.795 -3.445 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.619 5.355 -5.224 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.301 6.917 -5.634 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.014 7.911 -5.417 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.638 6.290 -5.186 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.871 5.600 -7.385 1.00 1.00 H new ATOM 0 HD3 ARG A 23 -0.010 7.099 -7.608 1.00 1.00 H new ATOM 0 HE ARG A 23 2.798 6.657 -8.116 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.489 9.077 -6.966 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.492 10.440 -7.473 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.075 8.416 -8.760 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.512 10.068 -8.483 1.00 1.00 H new ATOM 308 N LEU A 24 -3.059 6.864 -4.014 1.00 1.00 N ATOM 309 CA LEU A 24 -4.469 6.712 -3.662 1.00 1.00 C ATOM 310 C LEU A 24 -4.702 5.363 -2.984 1.00 1.00 C ATOM 311 O LEU A 24 -5.586 5.219 -2.139 1.00 1.00 O ATOM 312 CB LEU A 24 -5.347 6.833 -4.910 1.00 1.00 C ATOM 313 CG LEU A 24 -4.987 7.991 -5.845 1.00 1.00 C ATOM 314 CD1 LEU A 24 -4.141 7.496 -7.009 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.247 8.678 -6.354 1.00 1.00 C ATOM 0 H LEU A 24 -2.891 7.190 -4.966 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.740 7.507 -2.967 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.285 5.900 -5.471 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.384 6.948 -4.596 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.403 8.718 -5.281 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.895 8.333 -7.662 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.222 7.052 -6.628 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.699 6.748 -7.572 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.972 9.498 -7.017 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.858 7.959 -6.900 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.815 9.069 -5.510 1.00 1.00 H new ATOM 327 N TRP A 25 -3.880 4.385 -3.354 1.00 1.00 N ATOM 328 CA TRP A 25 -3.955 3.045 -2.785 1.00 1.00 C ATOM 329 C TRP A 25 -2.558 2.509 -2.528 1.00 1.00 C ATOM 330 O TRP A 25 -1.579 3.008 -3.083 1.00 1.00 O ATOM 331 CB TRP A 25 -4.674 2.064 -3.726 1.00 1.00 C ATOM 332 CG TRP A 25 -5.101 2.654 -5.037 1.00 1.00 C ATOM 333 CD1 TRP A 25 -4.552 2.389 -6.258 1.00 1.00 C ATOM 334 CD2 TRP A 25 -6.155 3.595 -5.266 1.00 1.00 C ATOM 335 NE1 TRP A 25 -5.189 3.110 -7.232 1.00 1.00 N ATOM 336 CE2 TRP A 25 -6.181 3.859 -6.651 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.077 4.242 -4.440 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -7.094 4.741 -7.224 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.984 5.117 -5.010 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.986 5.359 -6.390 1.00 1.00 C ATOM 0 H TRP A 25 -3.147 4.499 -4.054 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.518 3.125 -1.855 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.014 1.219 -3.921 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.553 1.671 -3.216 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.732 1.708 -6.431 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -4.963 3.093 -8.227 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.082 4.062 -3.375 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -7.098 4.930 -8.287 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.702 5.622 -4.381 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.707 6.048 -6.805 1.00 1.00 H new ATOM 351 N CYS A 26 -2.473 1.461 -1.724 1.00 1.00 N ATOM 352 CA CYS A 26 -1.204 0.827 -1.445 1.00 1.00 C ATOM 353 C CYS A 26 -0.923 -0.205 -2.536 1.00 1.00 C ATOM 354 O CYS A 26 -0.589 -1.356 -2.259 1.00 1.00 O ATOM 355 CB CYS A 26 -1.223 0.181 -0.058 1.00 1.00 C ATOM 356 SG CYS A 26 -0.277 1.112 1.194 1.00 1.00 S ATOM 0 H CYS A 26 -3.272 1.034 -1.255 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.407 1.571 -1.444 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.256 0.087 0.276 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -0.818 -0.828 -0.131 1.00 1.00 H new ATOM 361 N LYS A 27 -1.117 0.227 -3.781 1.00 1.00 N ATOM 362 CA LYS A 27 -0.925 -0.612 -4.958 1.00 1.00 C ATOM 363 C LYS A 27 0.548 -0.859 -5.243 1.00 1.00 C ATOM 364 O LYS A 27 1.412 -0.129 -4.763 1.00 1.00 O ATOM 365 CB LYS A 27 -1.595 0.028 -6.178 1.00 1.00 C ATOM 366 CG LYS A 27 -0.867 1.254 -6.716 1.00 1.00 C ATOM 367 CD LYS A 27 -1.272 2.518 -5.974 1.00 1.00 C ATOM 368 CE LYS A 27 -1.440 3.697 -6.921 1.00 1.00 C ATOM 369 NZ LYS A 27 -2.231 3.337 -8.132 1.00 1.00 N ATOM 0 H LYS A 27 -1.414 1.178 -4.001 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.389 -1.577 -4.753 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.667 -0.716 -6.972 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.614 0.311 -5.913 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.209 1.107 -6.625 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.084 1.370 -7.778 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -2.207 2.343 -5.441 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -0.518 2.758 -5.225 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.934 4.515 -6.396 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.458 4.060 -7.225 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.622 4.200 -8.560 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.615 2.858 -8.819 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.009 2.701 -7.862 1.00 1.00 H new ATOM 383 N LEU A 28 0.824 -1.863 -6.066 1.00 1.00 N ATOM 384 CA LEU A 28 2.192 -2.180 -6.452 1.00 1.00 C ATOM 385 C LEU A 28 2.904 -0.938 -6.963 1.00 1.00 C ATOM 386 O LEU A 28 2.278 0.071 -7.283 1.00 1.00 O ATOM 387 CB LEU A 28 2.204 -3.271 -7.525 1.00 1.00 C ATOM 388 CG LEU A 28 2.414 -4.692 -7.001 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.089 -5.309 -6.583 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.097 -5.552 -8.054 1.00 1.00 C ATOM 0 H LEU A 28 0.117 -2.472 -6.479 1.00 1.00 H new ATOM 0 HA LEU A 28 2.720 -2.547 -5.572 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.259 -3.236 -8.068 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.992 -3.045 -8.243 1.00 1.00 H new ATOM 0 HG LEU A 28 3.060 -4.644 -6.124 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.259 -6.320 -6.213 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.639 -4.705 -5.795 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.418 -5.345 -7.441 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.239 -6.560 -7.664 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.476 -5.593 -8.949 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.066 -5.120 -8.304 1.00 1.00 H new ATOM 402 N ASP A 29 4.218 -1.030 -7.018 1.00 1.00 N ATOM 403 CA ASP A 29 5.058 0.073 -7.476 1.00 1.00 C ATOM 404 C ASP A 29 4.666 0.519 -8.883 1.00 1.00 C ATOM 405 O ASP A 29 5.348 0.206 -9.858 1.00 1.00 O ATOM 406 CB ASP A 29 6.531 -0.338 -7.452 1.00 1.00 C ATOM 407 CG ASP A 29 7.460 0.846 -7.269 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.493 1.717 -8.164 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.152 0.903 -6.232 1.00 1.00 O ATOM 0 H ASP A 29 4.737 -1.866 -6.749 1.00 1.00 H new ATOM 0 HA ASP A 29 4.908 0.912 -6.797 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.693 -1.051 -6.644 1.00 1.00 H new ATOM 0 HB3 ASP A 29 6.778 -0.849 -8.383 1.00 1.00 H new