USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 hydrogens (2 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 LYS N :NH3+ 147:sc= 0.0103 (180deg=-0.18) USER MOD Single : A 1 LYS NZ :NH3+ 146:sc= -0.201 (180deg=-1.2!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN :FLIP amide:sc= -1.15 F(o=-2!,f=-1.1) USER MOD Single : A 10 ASN : amide:sc= -0.617 X(o=-0.62,f=-1.1) USER MOD Single : A 12 THR OG1 : rot 63:sc= 0.228 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.291 -0.901 5.109 1.00 0.00 N ATOM 2 CA LYS A 1 -16.425 -1.423 3.724 1.00 0.00 C ATOM 3 C LYS A 1 -15.063 -1.790 3.140 1.00 0.00 C ATOM 4 O LYS A 1 -14.065 -1.846 3.859 1.00 0.00 O ATOM 5 CB LYS A 1 -17.106 -0.353 2.866 1.00 0.00 C ATOM 6 CG LYS A 1 -16.473 1.023 2.985 1.00 0.00 C ATOM 7 CD LYS A 1 -16.666 1.836 1.715 1.00 0.00 C ATOM 8 CE LYS A 1 -17.742 2.896 1.888 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.454 3.795 3.039 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.023 -0.183 5.282 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.405 -1.682 5.787 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.351 -0.472 5.229 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.028 -2.331 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.079 -0.666 1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.156 -0.286 3.151 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.912 1.555 3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.408 0.918 3.193 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.725 2.313 1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.937 1.172 0.895 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.819 3.487 0.976 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.707 2.413 2.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.792 4.755 2.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.940 3.440 3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.429 3.820 3.212 1.00 0.00 H new ATOM 25 N TRP A 2 -15.028 -2.042 1.834 1.00 0.00 N ATOM 26 CA TRP A 2 -13.788 -2.407 1.155 1.00 0.00 C ATOM 27 C TRP A 2 -12.878 -1.195 0.972 1.00 0.00 C ATOM 28 O TRP A 2 -11.912 -1.244 0.211 1.00 0.00 O ATOM 29 CB TRP A 2 -14.098 -3.033 -0.207 1.00 0.00 C ATOM 30 CG TRP A 2 -14.776 -2.089 -1.153 1.00 0.00 C ATOM 31 CD1 TRP A 2 -16.105 -1.779 -1.192 1.00 0.00 C ATOM 32 CD2 TRP A 2 -14.155 -1.331 -2.198 1.00 0.00 C ATOM 33 NE1 TRP A 2 -16.349 -0.874 -2.197 1.00 0.00 N ATOM 34 CE2 TRP A 2 -15.167 -0.584 -2.829 1.00 0.00 C ATOM 35 CE3 TRP A 2 -12.842 -1.212 -2.661 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.905 0.270 -3.898 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -12.583 -0.365 -3.721 1.00 0.00 C ATOM 38 CH2 TRP A 2 -13.609 0.367 -4.329 1.00 0.00 C ATOM 0 H TRP A 2 -15.845 -2.000 1.225 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.267 -3.134 1.778 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.170 -3.384 -0.658 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.732 -3.908 -0.061 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.855 -2.186 -0.530 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.260 -0.482 -2.434 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.043 -1.773 -2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.695 0.835 -4.370 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.572 -0.266 -4.087 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -13.374 1.022 -5.155 1.00 0.00 H new ATOM 49 N ALA A 3 -13.187 -0.110 1.675 1.00 0.00 N ATOM 50 CA ALA A 3 -12.394 1.110 1.588 1.00 0.00 C ATOM 51 C ALA A 3 -11.115 0.998 2.412 1.00 0.00 C ATOM 52 O ALA A 3 -10.596 1.998 2.908 1.00 0.00 O ATOM 53 CB ALA A 3 -13.214 2.306 2.047 1.00 0.00 C ATOM 0 H ALA A 3 -13.982 -0.051 2.312 1.00 0.00 H new ATOM 0 HA ALA A 3 -12.111 1.253 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -12.609 3.210 1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -14.095 2.408 1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -13.526 2.158 3.081 1.00 0.00 H new ATOM 59 N SER A 4 -10.610 -0.224 2.554 1.00 0.00 N ATOM 60 CA SER A 4 -9.392 -0.461 3.318 1.00 0.00 C ATOM 61 C SER A 4 -8.523 -1.524 2.649 1.00 0.00 C ATOM 62 O SER A 4 -8.136 -2.509 3.279 1.00 0.00 O ATOM 63 CB SER A 4 -9.737 -0.891 4.746 1.00 0.00 C ATOM 64 OG SER A 4 -10.475 0.116 5.417 1.00 0.00 O ATOM 0 H SER A 4 -11.025 -1.063 2.150 1.00 0.00 H new ATOM 0 HA SER A 4 -8.828 0.471 3.352 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.315 -1.815 4.721 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.821 -1.103 5.297 1.00 0.00 H new ATOM 0 HG SER A 4 -10.685 -0.183 6.326 1.00 0.00 H new ATOM 70 N LEU A 5 -8.217 -1.318 1.371 1.00 0.00 N ATOM 71 CA LEU A 5 -7.390 -2.262 0.625 1.00 0.00 C ATOM 72 C LEU A 5 -6.496 -1.538 -0.377 1.00 0.00 C ATOM 73 O LEU A 5 -5.528 -2.108 -0.881 1.00 0.00 O ATOM 74 CB LEU A 5 -8.265 -3.291 -0.099 1.00 0.00 C ATOM 75 CG LEU A 5 -9.098 -2.745 -1.262 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.323 -2.833 -2.569 1.00 0.00 C ATOM 77 CD2 LEU A 5 -10.411 -3.504 -1.373 1.00 0.00 C ATOM 0 H LEU A 5 -8.528 -0.510 0.832 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.752 -2.782 1.340 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.623 -4.087 -0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.940 -3.744 0.627 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.316 -1.695 -1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.934 -2.440 -3.381 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.406 -2.249 -2.489 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.073 -3.874 -2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.993 -3.105 -2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.207 -4.560 -1.547 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.976 -3.391 -0.448 1.00 0.00 H new ATOM 89 N TRP A 6 -6.825 -0.282 -0.665 1.00 0.00 N ATOM 90 CA TRP A 6 -6.045 0.507 -1.610 1.00 0.00 C ATOM 91 C TRP A 6 -5.015 1.364 -0.881 1.00 0.00 C ATOM 92 O TRP A 6 -3.934 1.631 -1.405 1.00 0.00 O ATOM 93 CB TRP A 6 -6.968 1.388 -2.469 1.00 0.00 C ATOM 94 CG TRP A 6 -7.362 2.687 -1.823 1.00 0.00 C ATOM 95 CD1 TRP A 6 -8.535 2.960 -1.180 1.00 0.00 C ATOM 96 CD2 TRP A 6 -6.586 3.893 -1.767 1.00 0.00 C ATOM 97 NE1 TRP A 6 -8.535 4.257 -0.725 1.00 0.00 N ATOM 98 CE2 TRP A 6 -7.348 4.849 -1.071 1.00 0.00 C ATOM 99 CE3 TRP A 6 -5.317 4.253 -2.234 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -6.885 6.141 -0.834 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -4.859 5.535 -1.997 1.00 0.00 C ATOM 102 CH2 TRP A 6 -5.641 6.466 -1.302 1.00 0.00 C ATOM 0 H TRP A 6 -7.622 0.208 -0.259 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.512 -0.180 -2.268 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.469 1.603 -3.414 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -7.871 0.825 -2.706 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -9.345 2.259 -1.048 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.295 4.706 -0.213 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.706 3.542 -2.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.487 6.861 -0.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.881 5.824 -2.354 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.255 7.460 -1.132 1.00 0.00 H new ATOM 113 N ASN A 7 -5.366 1.796 0.327 1.00 0.00 N ATOM 114 CA ASN A 7 -4.483 2.633 1.133 1.00 0.00 C ATOM 115 C ASN A 7 -3.123 1.974 1.335 1.00 0.00 C ATOM 116 O ASN A 7 -2.132 2.652 1.599 1.00 0.00 O ATOM 117 CB ASN A 7 -5.125 2.925 2.490 1.00 0.00 C ATOM 118 CG ASN A 7 -6.618 3.164 2.383 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.405 2.134 2.671 1.00 0.00 O flip ATOM 120 ND2 ASN A 7 -7.060 4.261 2.043 1.00 0.00 N flip ATOM 0 H ASN A 7 -6.259 1.579 0.770 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.330 3.569 0.596 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.941 2.088 3.164 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.650 3.801 2.933 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.419 5.026 1.831 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.067 4.406 1.974 1.00 0.00 H new ATOM 127 N TRP A 8 -3.085 0.654 1.208 1.00 0.00 N ATOM 128 CA TRP A 8 -1.846 -0.096 1.376 1.00 0.00 C ATOM 129 C TRP A 8 -1.290 -0.538 0.025 1.00 0.00 C ATOM 130 O TRP A 8 -0.093 -0.787 -0.113 1.00 0.00 O ATOM 131 CB TRP A 8 -2.081 -1.303 2.291 1.00 0.00 C ATOM 132 CG TRP A 8 -2.268 -2.596 1.558 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.446 -3.137 1.140 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.242 -3.505 1.159 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.214 -4.335 0.505 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.867 -4.582 0.505 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.145 -3.511 1.293 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.147 -5.655 -0.014 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.859 -4.572 0.779 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.213 -5.633 0.131 1.00 0.00 C ATOM 0 H TRP A 8 -3.899 0.079 0.989 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.107 0.555 1.843 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.234 -1.401 2.970 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.962 -1.115 2.905 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.419 -2.691 1.286 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.928 -4.940 0.100 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.652 -2.698 1.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.644 -6.474 -0.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.934 -4.586 0.877 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.800 -6.450 -0.262 1.00 0.00 H new ATOM 151 N PHE A 9 -2.168 -0.627 -0.968 1.00 0.00 N ATOM 152 CA PHE A 9 -1.767 -1.033 -2.309 1.00 0.00 C ATOM 153 C PHE A 9 -0.759 -0.047 -2.887 1.00 0.00 C ATOM 154 O PHE A 9 0.044 -0.399 -3.751 1.00 0.00 O ATOM 155 CB PHE A 9 -2.991 -1.124 -3.218 1.00 0.00 C ATOM 156 CG PHE A 9 -3.031 -2.366 -4.061 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.518 -3.554 -3.542 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.585 -2.343 -5.373 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.559 -4.698 -4.316 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.624 -3.484 -6.152 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.112 -4.663 -5.622 1.00 0.00 C ATOM 0 H PHE A 9 -3.163 -0.423 -0.869 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.297 -2.014 -2.247 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.891 -1.084 -2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.012 -0.252 -3.872 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.870 -3.587 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.203 -1.424 -5.791 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.940 -5.619 -3.900 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.274 -3.454 -7.173 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.144 -5.556 -6.228 1.00 0.00 H new ATOM 171 N ASN A 10 -0.807 1.188 -2.399 1.00 0.00 N ATOM 172 CA ASN A 10 0.104 2.227 -2.860 1.00 0.00 C ATOM 173 C ASN A 10 1.336 2.296 -1.966 1.00 0.00 C ATOM 174 O ASN A 10 2.309 2.980 -2.283 1.00 0.00 O ATOM 175 CB ASN A 10 -0.601 3.584 -2.883 1.00 0.00 C ATOM 176 CG ASN A 10 -1.163 3.968 -1.528 1.00 0.00 C ATOM 177 OD1 ASN A 10 -2.353 3.795 -1.266 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.308 4.493 -0.658 1.00 0.00 N ATOM 0 H ASN A 10 -1.468 1.493 -1.684 1.00 0.00 H new ATOM 0 HA ASN A 10 0.421 1.977 -3.873 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.102 4.350 -3.212 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.409 3.558 -3.614 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.630 4.770 0.269 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.671 4.619 -0.917 1.00 0.00 H new ATOM 185 N ILE A 11 1.286 1.578 -0.849 1.00 0.00 N ATOM 186 CA ILE A 11 2.397 1.551 0.093 1.00 0.00 C ATOM 187 C ILE A 11 3.466 0.562 -0.353 1.00 0.00 C ATOM 188 O ILE A 11 4.646 0.742 -0.066 1.00 0.00 O ATOM 189 CB ILE A 11 1.928 1.183 1.516 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.755 2.073 1.934 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.080 1.314 2.504 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.292 1.844 3.358 1.00 0.00 C ATOM 0 H ILE A 11 0.487 1.007 -0.574 1.00 0.00 H new ATOM 0 HA ILE A 11 2.819 2.556 0.113 1.00 0.00 H new ATOM 0 HB ILE A 11 1.592 0.146 1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.045 3.118 1.819 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.081 1.898 1.257 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.734 1.051 3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.888 0.643 2.212 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.444 2.342 2.505 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.541 2.510 3.581 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.030 0.809 3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.113 2.048 4.045 1.00 0.00 H new ATOM 204 N THR A 12 3.048 -0.481 -1.062 1.00 0.00 N ATOM 205 CA THR A 12 3.977 -1.494 -1.551 1.00 0.00 C ATOM 206 C THR A 12 4.961 -0.903 -2.557 1.00 0.00 C ATOM 207 O THR A 12 5.882 -1.582 -3.010 1.00 0.00 O ATOM 208 CB THR A 12 3.231 -2.669 -2.211 1.00 0.00 C ATOM 209 OG1 THR A 12 1.847 -2.340 -2.379 1.00 0.00 O ATOM 210 CG2 THR A 12 3.358 -3.931 -1.371 1.00 0.00 C ATOM 0 H THR A 12 2.073 -0.647 -1.311 1.00 0.00 H new ATOM 0 HA THR A 12 4.526 -1.861 -0.684 1.00 0.00 H new ATOM 0 HB THR A 12 3.681 -2.853 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.763 -1.580 -2.992 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.823 -4.747 -1.857 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.410 -4.196 -1.270 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.931 -3.755 -0.383 1.00 0.00 H new ATOM 218 N ASN A 13 4.757 0.364 -2.904 1.00 0.00 N ATOM 219 CA ASN A 13 5.624 1.046 -3.860 1.00 0.00 C ATOM 220 C ASN A 13 6.841 1.660 -3.171 1.00 0.00 C ATOM 221 O ASN A 13 7.966 1.532 -3.654 1.00 0.00 O ATOM 222 CB ASN A 13 4.844 2.135 -4.599 1.00 0.00 C ATOM 223 CG ASN A 13 4.118 1.603 -5.819 1.00 0.00 C ATOM 224 OD1 ASN A 13 4.600 1.726 -6.945 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.950 1.009 -5.601 1.00 0.00 N ATOM 0 H ASN A 13 3.999 0.940 -2.538 1.00 0.00 H new ATOM 0 HA ASN A 13 5.977 0.303 -4.576 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.122 2.585 -3.918 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.530 2.925 -4.904 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.415 0.633 -6.384 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.588 0.929 -4.651 1.00 0.00 H new ATOM 232 N TRP A 14 6.613 2.330 -2.043 1.00 0.00 N ATOM 233 CA TRP A 14 7.701 2.963 -1.302 1.00 0.00 C ATOM 234 C TRP A 14 8.171 2.081 -0.153 1.00 0.00 C ATOM 235 O TRP A 14 9.370 1.981 0.107 1.00 0.00 O ATOM 236 CB TRP A 14 7.287 4.339 -0.769 1.00 0.00 C ATOM 237 CG TRP A 14 5.866 4.412 -0.300 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.746 4.404 -1.079 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.412 4.520 1.053 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.625 4.494 -0.295 1.00 0.00 N ATOM 241 CE2 TRP A 14 4.007 4.569 1.019 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.058 4.578 2.291 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.237 4.675 2.174 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.293 4.683 3.438 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.895 4.730 3.372 1.00 0.00 C ATOM 0 H TRP A 14 5.690 2.448 -1.624 1.00 0.00 H new ATOM 0 HA TRP A 14 8.528 3.097 -1.999 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.945 4.610 0.057 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.438 5.081 -1.553 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.743 4.337 -2.157 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.663 4.504 -0.634 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.136 4.541 2.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.159 4.712 2.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.781 4.730 4.400 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.325 4.811 4.286 1.00 0.00 H new ATOM 256 N LEU A 15 7.229 1.435 0.527 1.00 0.00 N ATOM 257 CA LEU A 15 7.572 0.556 1.636 1.00 0.00 C ATOM 258 C LEU A 15 8.553 -0.508 1.158 1.00 0.00 C ATOM 259 O LEU A 15 9.431 -0.938 1.905 1.00 0.00 O ATOM 260 CB LEU A 15 6.311 -0.083 2.238 1.00 0.00 C ATOM 261 CG LEU A 15 6.004 -1.511 1.787 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.768 -2.517 2.634 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.508 -1.782 1.861 1.00 0.00 C ATOM 0 H LEU A 15 6.230 1.503 0.331 1.00 0.00 H new ATOM 0 HA LEU A 15 8.047 1.143 2.422 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.408 -0.079 3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.456 0.547 1.992 1.00 0.00 H new ATOM 0 HG LEU A 15 6.326 -1.620 0.751 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.536 -3.527 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.839 -2.338 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.478 -2.407 3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.307 -2.803 1.537 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.165 -1.653 2.888 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.979 -1.084 1.212 1.00 0.00 H new ATOM 275 N TRP A 16 8.410 -0.906 -0.105 1.00 0.00 N ATOM 276 CA TRP A 16 9.298 -1.895 -0.700 1.00 0.00 C ATOM 277 C TRP A 16 10.709 -1.330 -0.766 1.00 0.00 C ATOM 278 O TRP A 16 11.693 -2.041 -0.560 1.00 0.00 O ATOM 279 CB TRP A 16 8.815 -2.267 -2.104 1.00 0.00 C ATOM 280 CG TRP A 16 8.662 -3.743 -2.314 1.00 0.00 C ATOM 281 CD1 TRP A 16 9.297 -4.504 -3.252 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.818 -4.634 -1.576 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.902 -5.815 -3.141 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.994 -5.921 -2.119 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.931 -4.469 -0.508 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.317 -7.035 -1.630 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.259 -5.576 -0.024 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.456 -6.844 -0.584 1.00 0.00 C ATOM 0 H TRP A 16 7.687 -0.557 -0.734 1.00 0.00 H new ATOM 0 HA TRP A 16 9.296 -2.795 -0.085 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.858 -1.781 -2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.520 -1.875 -2.837 1.00 0.00 H new ATOM 0 HD1 TRP A 16 10.006 -4.130 -3.976 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.231 -6.585 -3.724 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.774 -3.495 -0.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.466 -8.014 -2.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.570 -5.461 0.800 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.917 -7.689 -0.182 1.00 0.00 H new ATOM 299 N TYR A 17 10.788 -0.032 -1.039 1.00 0.00 N ATOM 300 CA TYR A 17 12.060 0.667 -1.118 1.00 0.00 C ATOM 301 C TYR A 17 12.715 0.713 0.262 1.00 0.00 C ATOM 302 O TYR A 17 13.937 0.797 0.384 1.00 0.00 O ATOM 303 CB TYR A 17 11.836 2.087 -1.663 1.00 0.00 C ATOM 304 CG TYR A 17 12.759 3.136 -1.078 1.00 0.00 C ATOM 305 CD1 TYR A 17 14.042 3.317 -1.578 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.344 3.943 -0.025 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.886 4.272 -1.045 1.00 0.00 C ATOM 308 CE2 TYR A 17 13.184 4.901 0.513 1.00 0.00 C ATOM 309 CZ TYR A 17 14.453 5.061 -0.001 1.00 0.00 C ATOM 310 OH TYR A 17 15.292 6.013 0.531 1.00 0.00 O ATOM 0 H TYR A 17 9.975 0.560 -1.210 1.00 0.00 H new ATOM 0 HA TYR A 17 12.727 0.135 -1.797 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.964 2.072 -2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.804 2.379 -1.468 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.385 2.701 -2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.350 3.820 0.379 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.881 4.400 -1.445 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.848 5.520 1.331 1.00 0.00 H new ATOM 0 HH TYR A 17 14.834 6.483 1.259 1.00 0.00 H new ATOM 320 N ILE A 18 11.881 0.654 1.297 1.00 0.00 N ATOM 321 CA ILE A 18 12.355 0.686 2.675 1.00 0.00 C ATOM 322 C ILE A 18 12.638 -0.721 3.193 1.00 0.00 C ATOM 323 O ILE A 18 13.454 -0.908 4.096 1.00 0.00 O ATOM 324 CB ILE A 18 11.325 1.365 3.601 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.860 2.691 2.995 1.00 0.00 C ATOM 326 CG2 ILE A 18 11.917 1.590 4.984 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.421 3.035 3.316 1.00 0.00 C ATOM 0 H ILE A 18 10.868 0.583 1.205 1.00 0.00 H new ATOM 0 HA ILE A 18 13.280 1.263 2.681 1.00 0.00 H new ATOM 0 HB ILE A 18 10.462 0.707 3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.505 3.492 3.357 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.981 2.648 1.913 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.176 2.070 5.623 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.204 0.632 5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.796 2.230 4.904 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.163 3.987 2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.765 2.254 2.930 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.297 3.111 4.396 1.00 0.00 H new ATOM 339 N LYS A 19 11.957 -1.705 2.617 1.00 0.00 N ATOM 340 CA LYS A 19 12.131 -3.096 3.020 1.00 0.00 C ATOM 341 C LYS A 19 13.016 -3.845 2.029 1.00 0.00 C ATOM 342 O LYS A 19 13.213 -5.063 2.222 1.00 0.00 O ATOM 343 CB LYS A 19 10.771 -3.788 3.131 1.00 0.00 C ATOM 344 CG LYS A 19 10.515 -4.416 4.491 1.00 0.00 C ATOM 345 CD LYS A 19 9.327 -3.773 5.187 1.00 0.00 C ATOM 346 CE LYS A 19 8.271 -4.804 5.552 1.00 0.00 C ATOM 347 NZ LYS A 19 8.433 -5.293 6.953 1.00 0.00 N ATOM 0 H LYS A 19 11.278 -1.565 1.868 1.00 0.00 H new ATOM 0 HA LYS A 19 12.620 -3.108 3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.985 -3.062 2.922 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.703 -4.561 2.365 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.333 -5.484 4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.403 -4.312 5.114 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.665 -3.262 6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.889 -3.016 4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.280 -4.367 5.432 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.333 -5.647 4.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.694 -5.994 7.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.369 -5.733 7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.349 -4.493 7.612 1.00 0.00 H new HETATM 361 N NH2 A 20 13.817 -3.155 1.225 1.00 0.00 N TER 364 NH2 A 20