USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 5 THR OG1 : rot -91:sc= 1.24 USER MOD Set 1.2: A 19 ASN : amide:sc= -1.4 K(o=-0.16,f=-5.6) USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0946 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -156:sc= 1.12 (180deg=0.767) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.053) USER MOD Single : A 11 ASN : amide:sc= -1.25 K(o=-1.2,f=-5.4!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 148:sc= -0.803 (180deg=-3.38!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.800 -0.086 -4.187 1.00 0.00 N ATOM 2 CA GLY A 1 -11.622 0.057 -5.089 1.00 0.00 C ATOM 3 C GLY A 1 -10.334 0.069 -4.260 1.00 0.00 C ATOM 4 O GLY A 1 -10.331 -0.293 -3.098 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.463 -0.779 -4.589 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.483 -0.413 -3.252 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.276 0.833 -4.090 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.598 -0.765 -5.804 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.703 0.979 -5.665 1.00 0.00 H new ATOM 10 N CYS A 2 -9.241 0.483 -4.850 1.00 0.00 N ATOM 11 CA CYS A 2 -7.940 0.526 -4.105 1.00 0.00 C ATOM 12 C CYS A 2 -6.910 1.348 -4.892 1.00 0.00 C ATOM 13 O CYS A 2 -7.163 1.765 -6.006 1.00 0.00 O ATOM 14 CB CYS A 2 -7.488 -0.939 -3.981 1.00 0.00 C ATOM 15 SG CYS A 2 -7.502 -1.745 -5.606 1.00 0.00 S ATOM 0 H CYS A 2 -9.191 0.795 -5.820 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.043 0.995 -3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.485 -0.982 -3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.148 -1.473 -3.297 1.00 0.00 H new ATOM 20 N LYS A 3 -5.750 1.596 -4.329 1.00 0.00 N ATOM 21 CA LYS A 3 -4.722 2.399 -5.068 1.00 0.00 C ATOM 22 C LYS A 3 -3.450 1.574 -5.312 1.00 0.00 C ATOM 23 O LYS A 3 -3.353 0.427 -4.911 1.00 0.00 O ATOM 24 CB LYS A 3 -4.407 3.606 -4.178 1.00 0.00 C ATOM 25 CG LYS A 3 -5.700 4.318 -3.764 1.00 0.00 C ATOM 26 CD LYS A 3 -5.361 5.694 -3.178 1.00 0.00 C ATOM 27 CE LYS A 3 -6.645 6.386 -2.709 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.209 7.721 -2.211 1.00 0.00 N ATOM 0 H LYS A 3 -5.472 1.281 -3.399 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.094 2.704 -6.046 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.864 3.280 -3.291 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.757 4.300 -4.712 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.358 4.430 -4.626 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.237 3.720 -3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.670 5.584 -2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.860 6.306 -3.928 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.360 6.485 -3.526 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.136 5.813 -1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.905 8.081 -1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.282 7.633 -1.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.135 8.382 -3.010 1.00 0.00 H new ATOM 42 N LEU A 4 -2.480 2.155 -5.973 1.00 0.00 N ATOM 43 CA LEU A 4 -1.201 1.424 -6.266 1.00 0.00 C ATOM 44 C LEU A 4 -0.176 1.668 -5.130 1.00 0.00 C ATOM 45 O LEU A 4 -0.501 1.507 -3.965 1.00 0.00 O ATOM 46 CB LEU A 4 -0.736 1.993 -7.627 1.00 0.00 C ATOM 47 CG LEU A 4 -1.473 1.306 -8.797 1.00 0.00 C ATOM 48 CD1 LEU A 4 -2.894 0.893 -8.394 1.00 0.00 C ATOM 49 CD2 LEU A 4 -1.562 2.291 -9.967 1.00 0.00 C ATOM 0 H LEU A 4 -2.516 3.111 -6.326 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.319 0.342 -6.318 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.920 3.067 -7.658 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.339 1.850 -7.736 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.918 0.411 -9.078 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.387 0.412 -9.239 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.847 0.196 -7.557 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.460 1.777 -8.099 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.081 1.819 -10.801 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.111 3.179 -9.654 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.558 2.577 -10.279 1.00 0.00 H new ATOM 61 N THR A 5 1.048 2.032 -5.440 1.00 0.00 N ATOM 62 CA THR A 5 2.066 2.254 -4.373 1.00 0.00 C ATOM 63 C THR A 5 2.066 3.729 -3.921 1.00 0.00 C ATOM 64 O THR A 5 1.623 4.049 -2.837 1.00 0.00 O ATOM 65 CB THR A 5 3.405 1.857 -5.027 1.00 0.00 C ATOM 66 OG1 THR A 5 3.305 0.540 -5.582 1.00 0.00 O ATOM 67 CG2 THR A 5 4.529 1.900 -3.984 1.00 0.00 C ATOM 0 H THR A 5 1.382 2.184 -6.392 1.00 0.00 H new ATOM 0 HA THR A 5 1.869 1.670 -3.474 1.00 0.00 H new ATOM 0 HB THR A 5 3.634 2.563 -5.825 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.591 -0.119 -4.915 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.472 1.618 -4.453 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.612 2.909 -3.580 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.303 1.203 -3.177 1.00 0.00 H new ATOM 75 N PHE A 6 2.562 4.629 -4.737 1.00 0.00 N ATOM 76 CA PHE A 6 2.606 6.079 -4.342 1.00 0.00 C ATOM 77 C PHE A 6 1.220 6.745 -4.388 1.00 0.00 C ATOM 78 O PHE A 6 1.088 7.898 -4.765 1.00 0.00 O ATOM 79 CB PHE A 6 3.570 6.739 -5.342 1.00 0.00 C ATOM 80 CG PHE A 6 4.877 7.037 -4.648 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.507 6.051 -3.873 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.462 8.298 -4.782 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.719 6.334 -3.235 1.00 0.00 C ATOM 84 CE2 PHE A 6 6.672 8.581 -4.147 1.00 0.00 C ATOM 85 CZ PHE A 6 7.305 7.600 -3.372 1.00 0.00 C ATOM 0 H PHE A 6 2.940 4.424 -5.662 1.00 0.00 H new ATOM 0 HA PHE A 6 2.938 6.191 -3.310 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.738 6.079 -6.193 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.134 7.658 -5.733 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.056 5.075 -3.769 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.977 9.056 -5.379 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.204 5.577 -2.637 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.121 9.557 -4.253 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.242 7.819 -2.881 1.00 0.00 H new ATOM 95 N TRP A 7 0.190 6.056 -3.965 1.00 0.00 N ATOM 96 CA TRP A 7 -1.162 6.665 -3.941 1.00 0.00 C ATOM 97 C TRP A 7 -1.527 6.972 -2.490 1.00 0.00 C ATOM 98 O TRP A 7 -1.475 6.098 -1.644 1.00 0.00 O ATOM 99 CB TRP A 7 -2.094 5.603 -4.519 1.00 0.00 C ATOM 100 CG TRP A 7 -1.889 5.496 -5.990 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.695 5.315 -6.595 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.884 5.544 -7.049 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.887 5.267 -7.957 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.221 5.396 -8.290 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.285 5.696 -7.057 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.919 5.410 -9.496 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -4.990 5.706 -8.270 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.309 5.559 -9.488 1.00 0.00 C ATOM 0 H TRP A 7 0.234 5.092 -3.634 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.226 7.593 -4.510 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.901 4.641 -4.045 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.131 5.861 -4.305 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.256 5.223 -6.092 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.136 5.150 -8.637 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.819 5.805 -6.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.389 5.306 -10.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.063 5.828 -8.266 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.858 5.561 -10.418 1.00 0.00 H new ATOM 119 N LYS A 8 -1.872 8.201 -2.193 1.00 0.00 N ATOM 120 CA LYS A 8 -2.219 8.577 -0.792 1.00 0.00 C ATOM 121 C LYS A 8 -3.200 7.555 -0.209 1.00 0.00 C ATOM 122 O LYS A 8 -4.390 7.592 -0.489 1.00 0.00 O ATOM 123 CB LYS A 8 -2.848 9.972 -0.922 1.00 0.00 C ATOM 124 CG LYS A 8 -3.661 10.327 0.327 1.00 0.00 C ATOM 125 CD LYS A 8 -5.115 10.583 -0.086 1.00 0.00 C ATOM 126 CE LYS A 8 -5.491 12.043 0.213 1.00 0.00 C ATOM 127 NZ LYS A 8 -5.833 12.648 -1.110 1.00 0.00 N ATOM 0 H LYS A 8 -1.928 8.964 -2.868 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.363 8.588 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.065 10.715 -1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.492 10.004 -1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.612 9.515 1.052 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.245 11.211 0.810 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.243 10.375 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.780 9.909 0.453 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.336 12.098 0.899 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.663 12.573 0.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.099 13.645 -0.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.009 12.591 -1.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.630 12.130 -1.533 1.00 0.00 H new ATOM 141 N CYS A 9 -2.701 6.627 0.571 1.00 0.00 N ATOM 142 CA CYS A 9 -3.603 5.580 1.158 1.00 0.00 C ATOM 143 C CYS A 9 -3.679 5.689 2.691 1.00 0.00 C ATOM 144 O CYS A 9 -3.058 6.537 3.297 1.00 0.00 O ATOM 145 CB CYS A 9 -2.996 4.225 0.753 1.00 0.00 C ATOM 146 SG CYS A 9 -1.230 4.154 1.166 1.00 0.00 S ATOM 0 H CYS A 9 -1.717 6.547 0.827 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.622 5.701 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.525 3.419 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.129 4.068 -0.317 1.00 0.00 H new ATOM 151 N LYS A 10 -4.443 4.824 3.314 1.00 0.00 N ATOM 152 CA LYS A 10 -4.569 4.850 4.804 1.00 0.00 C ATOM 153 C LYS A 10 -4.147 3.491 5.373 1.00 0.00 C ATOM 154 O LYS A 10 -3.377 3.409 6.313 1.00 0.00 O ATOM 155 CB LYS A 10 -6.056 5.095 5.072 1.00 0.00 C ATOM 156 CG LYS A 10 -6.400 6.564 4.799 1.00 0.00 C ATOM 157 CD LYS A 10 -6.861 6.732 3.346 1.00 0.00 C ATOM 158 CE LYS A 10 -8.344 7.124 3.315 1.00 0.00 C ATOM 159 NZ LYS A 10 -9.092 5.887 3.678 1.00 0.00 N ATOM 0 H LYS A 10 -4.988 4.097 2.850 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.942 5.613 5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.660 4.447 4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.295 4.842 6.105 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.185 6.895 5.479 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.529 7.191 4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.263 7.497 2.851 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.709 5.803 2.797 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.552 7.929 4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.634 7.482 2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.113 6.057 3.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.806 5.111 3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.880 5.629 4.663 1.00 0.00 H new ATOM 173 N ASN A 11 -4.646 2.423 4.803 1.00 0.00 N ATOM 174 CA ASN A 11 -4.283 1.060 5.294 1.00 0.00 C ATOM 175 C ASN A 11 -3.362 0.369 4.271 1.00 0.00 C ATOM 176 O ASN A 11 -3.412 0.643 3.088 1.00 0.00 O ATOM 177 CB ASN A 11 -5.625 0.333 5.437 1.00 0.00 C ATOM 178 CG ASN A 11 -5.452 -1.185 5.261 1.00 0.00 C ATOM 179 OD1 ASN A 11 -4.549 -1.788 5.803 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.293 -1.826 4.514 1.00 0.00 N ATOM 0 H ASN A 11 -5.293 2.438 4.014 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.737 1.071 6.237 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.053 0.542 6.417 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.328 0.711 4.695 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.195 -2.833 4.383 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.054 -1.324 4.056 1.00 0.00 H new ATOM 187 N LYS A 12 -2.520 -0.522 4.721 1.00 0.00 N ATOM 188 CA LYS A 12 -1.597 -1.232 3.783 1.00 0.00 C ATOM 189 C LYS A 12 -2.373 -2.202 2.875 1.00 0.00 C ATOM 190 O LYS A 12 -2.085 -2.325 1.698 1.00 0.00 O ATOM 191 CB LYS A 12 -0.591 -1.982 4.674 1.00 0.00 C ATOM 192 CG LYS A 12 -1.312 -2.896 5.675 1.00 0.00 C ATOM 193 CD LYS A 12 -0.296 -3.866 6.296 1.00 0.00 C ATOM 194 CE LYS A 12 -0.168 -3.608 7.805 1.00 0.00 C ATOM 195 NZ LYS A 12 1.263 -3.259 8.033 1.00 0.00 N ATOM 0 H LYS A 12 -2.430 -0.791 5.701 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.090 -0.535 3.115 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.078 -2.576 4.052 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.028 -1.264 5.213 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.786 -2.299 6.454 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.104 -3.452 5.173 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.611 -4.895 6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.675 -3.744 5.815 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.824 -2.797 8.121 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.452 -4.490 8.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.418 -3.071 9.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.866 -4.051 7.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.505 -2.411 7.482 1.00 0.00 H new ATOM 209 N LYS A 13 -3.366 -2.872 3.395 1.00 0.00 N ATOM 210 CA LYS A 13 -4.154 -3.813 2.536 1.00 0.00 C ATOM 211 C LYS A 13 -5.198 -3.037 1.700 1.00 0.00 C ATOM 212 O LYS A 13 -6.000 -3.621 1.002 1.00 0.00 O ATOM 213 CB LYS A 13 -4.828 -4.797 3.499 1.00 0.00 C ATOM 214 CG LYS A 13 -3.947 -6.047 3.657 1.00 0.00 C ATOM 215 CD LYS A 13 -4.417 -6.863 4.867 1.00 0.00 C ATOM 216 CE LYS A 13 -4.407 -8.357 4.512 1.00 0.00 C ATOM 217 NZ LYS A 13 -3.641 -9.022 5.606 1.00 0.00 N ATOM 0 H LYS A 13 -3.666 -2.812 4.368 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.519 -4.339 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.984 -4.324 4.469 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.811 -5.078 3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.998 -6.656 2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.905 -5.755 3.786 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.765 -6.677 5.720 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.421 -6.554 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.421 -8.752 4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.936 -8.527 3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.596 -10.045 5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.677 -8.634 5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.116 -8.851 6.516 1.00 0.00 H new ATOM 231 N GLU A 14 -5.179 -1.723 1.759 1.00 0.00 N ATOM 232 CA GLU A 14 -6.145 -0.900 0.963 1.00 0.00 C ATOM 233 C GLU A 14 -5.652 -0.755 -0.484 1.00 0.00 C ATOM 234 O GLU A 14 -6.432 -0.559 -1.397 1.00 0.00 O ATOM 235 CB GLU A 14 -6.160 0.463 1.675 1.00 0.00 C ATOM 236 CG GLU A 14 -6.956 1.466 0.843 1.00 0.00 C ATOM 237 CD GLU A 14 -7.175 2.754 1.647 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.209 3.462 1.865 1.00 0.00 O ATOM 239 OE2 GLU A 14 -8.304 3.007 2.032 1.00 0.00 O ATOM 0 H GLU A 14 -4.529 -1.183 2.330 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.137 -1.348 0.909 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.604 0.363 2.665 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.141 0.821 1.818 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.423 1.690 -0.081 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.917 1.036 0.560 1.00 0.00 H new ATOM 246 N CYS A 15 -4.366 -0.849 -0.699 1.00 0.00 N ATOM 247 CA CYS A 15 -3.825 -0.714 -2.089 1.00 0.00 C ATOM 248 C CYS A 15 -4.091 -1.994 -2.894 1.00 0.00 C ATOM 249 O CYS A 15 -4.147 -3.075 -2.348 1.00 0.00 O ATOM 250 CB CYS A 15 -2.315 -0.481 -1.920 1.00 0.00 C ATOM 251 SG CYS A 15 -2.043 1.208 -1.310 1.00 0.00 S ATOM 0 H CYS A 15 -3.666 -1.013 0.025 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.299 0.103 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.898 -1.206 -1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.803 -0.625 -2.871 1.00 0.00 H new ATOM 256 N CYS A 16 -4.246 -1.887 -4.190 1.00 0.00 N ATOM 257 CA CYS A 16 -4.494 -3.117 -5.016 1.00 0.00 C ATOM 258 C CYS A 16 -3.271 -4.031 -4.947 1.00 0.00 C ATOM 259 O CYS A 16 -3.353 -5.147 -4.469 1.00 0.00 O ATOM 260 CB CYS A 16 -4.726 -2.633 -6.454 1.00 0.00 C ATOM 261 SG CYS A 16 -5.778 -1.159 -6.466 1.00 0.00 S ATOM 0 H CYS A 16 -4.213 -1.011 -4.712 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.353 -3.683 -4.655 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.770 -2.408 -6.927 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.193 -3.425 -7.040 1.00 0.00 H new ATOM 266 N GLY A 17 -2.138 -3.560 -5.398 1.00 0.00 N ATOM 267 CA GLY A 17 -0.909 -4.394 -5.331 1.00 0.00 C ATOM 268 C GLY A 17 -0.399 -4.330 -3.894 1.00 0.00 C ATOM 269 O GLY A 17 0.176 -3.343 -3.492 1.00 0.00 O ATOM 0 H GLY A 17 -2.014 -2.635 -5.809 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.126 -5.423 -5.617 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.154 -4.023 -6.024 1.00 0.00 H new ATOM 273 N TRP A 18 -0.652 -5.360 -3.118 1.00 0.00 N ATOM 274 CA TRP A 18 -0.229 -5.392 -1.671 1.00 0.00 C ATOM 275 C TRP A 18 0.965 -4.469 -1.395 1.00 0.00 C ATOM 276 O TRP A 18 2.114 -4.808 -1.624 1.00 0.00 O ATOM 277 CB TRP A 18 0.130 -6.852 -1.396 1.00 0.00 C ATOM 278 CG TRP A 18 -1.131 -7.641 -1.220 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.163 -7.299 -0.406 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.518 -8.892 -1.864 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.153 -8.261 -0.508 1.00 0.00 N ATOM 282 CE2 TRP A 18 -2.799 -9.264 -1.394 1.00 0.00 C ATOM 283 CE3 TRP A 18 -0.883 -9.733 -2.802 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.429 -10.428 -1.838 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.516 -10.907 -3.249 1.00 0.00 C ATOM 286 CH2 TRP A 18 -2.785 -11.251 -2.768 1.00 0.00 C ATOM 0 H TRP A 18 -1.143 -6.198 -3.430 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.025 -5.031 -1.019 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.715 -7.257 -2.221 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.748 -6.925 -0.501 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.204 -6.419 0.219 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.034 -8.234 0.006 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.095 -9.474 -3.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.408 -10.692 -1.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.021 -11.545 -3.966 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.267 -12.153 -3.115 1.00 0.00 H new ATOM 297 N ASN A 19 0.679 -3.294 -0.910 1.00 0.00 N ATOM 298 CA ASN A 19 1.749 -2.302 -0.607 1.00 0.00 C ATOM 299 C ASN A 19 1.512 -1.721 0.787 1.00 0.00 C ATOM 300 O ASN A 19 0.391 -1.433 1.162 1.00 0.00 O ATOM 301 CB ASN A 19 1.580 -1.222 -1.678 1.00 0.00 C ATOM 302 CG ASN A 19 2.934 -0.850 -2.285 1.00 0.00 C ATOM 303 OD1 ASN A 19 3.113 -0.925 -3.483 1.00 0.00 O ATOM 304 ND2 ASN A 19 3.893 -0.439 -1.518 1.00 0.00 N ATOM 0 H ASN A 19 -0.268 -2.973 -0.707 1.00 0.00 H new ATOM 0 HA ASN A 19 2.751 -2.730 -0.616 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.910 -1.579 -2.460 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.116 -0.338 -1.241 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.793 -0.180 -1.921 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.748 -0.374 -0.510 1.00 0.00 H new ATOM 311 N ALA A 20 2.540 -1.554 1.562 1.00 0.00 N ATOM 312 CA ALA A 20 2.344 -1.001 2.939 1.00 0.00 C ATOM 313 C ALA A 20 2.163 0.520 2.908 1.00 0.00 C ATOM 314 O ALA A 20 3.010 1.246 2.420 1.00 0.00 O ATOM 315 CB ALA A 20 3.616 -1.365 3.696 1.00 0.00 C ATOM 0 H ALA A 20 3.504 -1.772 1.311 1.00 0.00 H new ATOM 0 HA ALA A 20 1.448 -1.408 3.408 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.550 -0.993 4.718 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.733 -2.449 3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.476 -0.914 3.201 1.00 0.00 H new ATOM 321 N CYS A 21 1.084 1.008 3.458 1.00 0.00 N ATOM 322 CA CYS A 21 0.865 2.488 3.500 1.00 0.00 C ATOM 323 C CYS A 21 1.691 3.050 4.657 1.00 0.00 C ATOM 324 O CYS A 21 1.310 2.934 5.808 1.00 0.00 O ATOM 325 CB CYS A 21 -0.633 2.670 3.749 1.00 0.00 C ATOM 326 SG CYS A 21 -1.147 4.307 3.184 1.00 0.00 S ATOM 0 H CYS A 21 0.343 0.448 3.881 1.00 0.00 H new ATOM 0 HA CYS A 21 1.165 3.002 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.196 1.899 3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.852 2.555 4.811 1.00 0.00 H new ATOM 331 N ALA A 22 2.842 3.608 4.372 1.00 0.00 N ATOM 332 CA ALA A 22 3.714 4.125 5.471 1.00 0.00 C ATOM 333 C ALA A 22 3.967 5.629 5.351 1.00 0.00 C ATOM 334 O ALA A 22 3.416 6.420 6.096 1.00 0.00 O ATOM 335 CB ALA A 22 5.025 3.349 5.316 1.00 0.00 C ATOM 0 H ALA A 22 3.214 3.727 3.430 1.00 0.00 H new ATOM 0 HA ALA A 22 3.247 3.986 6.446 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.729 3.666 6.086 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.830 2.282 5.419 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.451 3.547 4.332 1.00 0.00 H new ATOM 341 N LEU A 23 4.815 6.034 4.441 1.00 0.00 N ATOM 342 CA LEU A 23 5.135 7.490 4.289 1.00 0.00 C ATOM 343 C LEU A 23 3.962 8.243 3.628 1.00 0.00 C ATOM 344 O LEU A 23 4.132 8.899 2.623 1.00 0.00 O ATOM 345 CB LEU A 23 6.379 7.520 3.384 1.00 0.00 C ATOM 346 CG LEU A 23 7.669 7.190 4.172 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.369 6.327 5.403 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.633 6.425 3.259 1.00 0.00 C ATOM 0 H LEU A 23 5.303 5.417 3.792 1.00 0.00 H new ATOM 0 HA LEU A 23 5.308 7.977 5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.255 6.803 2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.473 8.505 2.928 1.00 0.00 H new ATOM 0 HG LEU A 23 8.112 8.128 4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.297 6.114 5.933 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.688 6.862 6.065 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.908 5.391 5.088 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.544 6.189 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.161 5.501 2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.880 7.040 2.394 1.00 0.00 H new ATOM 360 N GLY A 24 2.779 8.150 4.186 1.00 0.00 N ATOM 361 CA GLY A 24 1.602 8.855 3.585 1.00 0.00 C ATOM 362 C GLY A 24 1.169 8.154 2.295 1.00 0.00 C ATOM 363 O GLY A 24 0.244 8.586 1.624 1.00 0.00 O ATOM 0 H GLY A 24 2.577 7.616 5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.775 8.869 4.295 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.859 9.893 3.375 1.00 0.00 H new ATOM 367 N ILE A 25 1.816 7.069 1.936 1.00 0.00 N ATOM 368 CA ILE A 25 1.438 6.334 0.688 1.00 0.00 C ATOM 369 C ILE A 25 1.777 4.848 0.835 1.00 0.00 C ATOM 370 O ILE A 25 2.343 4.419 1.828 1.00 0.00 O ATOM 371 CB ILE A 25 2.277 6.914 -0.459 1.00 0.00 C ATOM 372 CG1 ILE A 25 3.200 8.035 0.023 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.364 7.456 -1.550 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.982 8.588 -1.162 1.00 0.00 C ATOM 0 H ILE A 25 2.592 6.661 2.457 1.00 0.00 H new ATOM 0 HA ILE A 25 0.370 6.440 0.497 1.00 0.00 H new ATOM 0 HB ILE A 25 2.894 6.106 -0.852 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.615 8.828 0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.886 7.656 0.781 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.968 7.866 -2.360 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.739 6.650 -1.935 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.730 8.241 -1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.641 9.387 -0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.578 7.792 -1.608 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.288 8.981 -1.904 1.00 0.00 H new ATOM 386 N CYS A 26 1.494 4.056 -0.166 1.00 0.00 N ATOM 387 CA CYS A 26 1.854 2.613 -0.094 1.00 0.00 C ATOM 388 C CYS A 26 3.303 2.485 -0.553 1.00 0.00 C ATOM 389 O CYS A 26 3.617 2.823 -1.673 1.00 0.00 O ATOM 390 CB CYS A 26 0.890 1.923 -1.062 1.00 0.00 C ATOM 391 SG CYS A 26 -0.409 1.075 -0.127 1.00 0.00 S ATOM 0 H CYS A 26 1.031 4.347 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 26 1.775 2.173 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.447 2.657 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.431 1.208 -1.682 1.00 0.00 H new ATOM 396 N MET A 27 4.207 2.060 0.295 1.00 0.00 N ATOM 397 CA MET A 27 5.633 1.999 -0.146 1.00 0.00 C ATOM 398 C MET A 27 6.403 0.781 0.439 1.00 0.00 C ATOM 399 O MET A 27 6.610 -0.188 -0.267 1.00 0.00 O ATOM 400 CB MET A 27 6.222 3.340 0.324 1.00 0.00 C ATOM 401 CG MET A 27 5.796 4.479 -0.610 1.00 0.00 C ATOM 402 SD MET A 27 6.655 5.995 -0.123 1.00 0.00 S ATOM 403 CE MET A 27 8.344 5.414 -0.421 1.00 0.00 C ATOM 0 H MET A 27 4.025 1.759 1.252 1.00 0.00 H new ATOM 0 HA MET A 27 5.717 1.856 -1.223 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.889 3.553 1.340 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.310 3.275 0.353 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.034 4.227 -1.643 1.00 0.00 H new ATOM 0 HG3 MET A 27 4.717 4.625 -0.558 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.966 6.251 -0.738 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.749 4.988 0.497 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.335 4.653 -1.201 1.00 0.00 H new ATOM 413 N PRO A 28 6.827 0.879 1.686 1.00 0.00 N ATOM 414 CA PRO A 28 7.618 -0.220 2.324 1.00 0.00 C ATOM 415 C PRO A 28 6.745 -1.444 2.641 1.00 0.00 C ATOM 416 O PRO A 28 6.361 -1.654 3.773 1.00 0.00 O ATOM 417 CB PRO A 28 8.142 0.419 3.604 1.00 0.00 C ATOM 418 CG PRO A 28 7.165 1.503 3.918 1.00 0.00 C ATOM 419 CD PRO A 28 6.619 1.999 2.609 1.00 0.00 C ATOM 0 HA PRO A 28 8.408 -0.595 1.673 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.200 -0.308 4.414 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.146 0.820 3.464 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.362 1.126 4.552 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.650 2.312 4.464 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.563 2.258 2.690 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.142 2.895 2.273 1.00 0.00 H new ATOM 427 N ARG A 29 6.443 -2.242 1.643 1.00 0.00 N ATOM 428 CA ARG A 29 5.596 -3.469 1.855 1.00 0.00 C ATOM 429 C ARG A 29 6.142 -4.309 3.023 1.00 0.00 C ATOM 430 O ARG A 29 5.398 -4.546 3.957 1.00 0.00 O ATOM 431 CB ARG A 29 5.676 -4.251 0.534 1.00 0.00 C ATOM 432 CG ARG A 29 5.124 -3.406 -0.622 1.00 0.00 C ATOM 433 CD ARG A 29 6.128 -3.428 -1.778 1.00 0.00 C ATOM 434 NE ARG A 29 5.549 -4.373 -2.781 1.00 0.00 N ATOM 435 CZ ARG A 29 6.162 -4.604 -3.918 1.00 0.00 C ATOM 436 NH1 ARG A 29 7.298 -4.008 -4.203 1.00 0.00 N ATOM 437 NH2 ARG A 29 5.620 -5.422 -4.786 1.00 0.00 N ATOM 438 OXT ARG A 29 7.298 -4.697 2.971 1.00 0.00 O ATOM 0 H ARG A 29 6.748 -2.097 0.681 1.00 0.00 H new ATOM 0 HA ARG A 29 4.567 -3.215 2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.710 -4.527 0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.109 -5.178 0.618 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.162 -3.800 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.953 -2.382 -0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.260 -2.433 -2.204 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.109 -3.763 -1.441 1.00 0.00 H new ATOM 0 HE ARG A 29 4.667 -4.844 -2.579 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.714 -3.357 -3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.764 -4.196 -5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.730 -5.873 -4.575 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.088 -5.608 -5.673 1.00 0.00 H new TER 452 ARG A 29