USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 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+ 146:sc= 0.0102 (180deg=-0.266) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -2.7! C(o=-2.7!,f=-3.9!) USER MOD Single : A 10 ASN :FLIP amide:sc= 0.272 F(o=-2.9!,f=0.27) USER MOD Single : A 12 THR OG1 : rot 50:sc= 0.175 USER MOD Single : A 13 ASN : amide:sc= -0.892 X(o=-0.89,f=-0.44) 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 16.389 -0.335 4.002 1.00 0.00 N ATOM 2 CA LYS A 1 16.425 0.500 2.773 1.00 0.00 C ATOM 3 C LYS A 1 15.048 1.084 2.466 1.00 0.00 C ATOM 4 O LYS A 1 14.145 1.037 3.302 1.00 0.00 O ATOM 5 CB LYS A 1 16.916 -0.369 1.611 1.00 0.00 C ATOM 6 CG LYS A 1 16.156 -1.677 1.460 1.00 0.00 C ATOM 7 CD LYS A 1 15.943 -2.034 -0.003 1.00 0.00 C ATOM 8 CE LYS A 1 17.259 -2.346 -0.700 1.00 0.00 C ATOM 9 NZ LYS A 1 17.549 -3.806 -0.712 1.00 0.00 N ATOM 0 H1 LYS A 1 17.054 -1.128 3.902 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.660 0.243 4.823 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.427 -0.705 4.142 1.00 0.00 H new ATOM 0 HA LYS A 1 17.105 1.339 2.922 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.832 0.198 0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.974 -0.589 1.755 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.706 -2.478 1.954 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.191 -1.598 1.960 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.279 -2.895 -0.075 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.448 -1.207 -0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.224 -1.974 -1.724 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.070 -1.819 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.454 -3.976 -1.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.608 -4.156 0.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.788 -4.307 -1.214 1.00 0.00 H new ATOM 25 N TRP A 2 14.892 1.640 1.266 1.00 0.00 N ATOM 26 CA TRP A 2 13.625 2.239 0.857 1.00 0.00 C ATOM 27 C TRP A 2 12.546 1.179 0.646 1.00 0.00 C ATOM 28 O TRP A 2 11.438 1.490 0.213 1.00 0.00 O ATOM 29 CB TRP A 2 13.811 3.052 -0.427 1.00 0.00 C ATOM 30 CG TRP A 2 14.412 2.266 -1.555 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.732 2.212 -1.903 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.717 1.427 -2.486 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.899 1.390 -2.991 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.678 0.897 -3.368 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.376 1.072 -2.660 1.00 0.00 C ATOM 36 CZ2 TRP A 2 14.340 0.032 -4.405 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.042 0.213 -3.690 1.00 0.00 C ATOM 38 CH2 TRP A 2 13.020 -0.299 -4.551 1.00 0.00 C ATOM 0 H TRP A 2 15.627 1.688 0.561 1.00 0.00 H new ATOM 0 HA TRP A 2 13.299 2.900 1.660 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.844 3.443 -0.743 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.448 3.911 -0.214 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.528 2.738 -1.397 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.788 1.181 -3.445 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.614 1.462 -2.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.093 -0.364 -5.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.009 -0.068 -3.833 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.727 -0.968 -5.346 1.00 0.00 H new ATOM 49 N ALA A 3 12.871 -0.072 0.955 1.00 0.00 N ATOM 50 CA ALA A 3 11.924 -1.171 0.795 1.00 0.00 C ATOM 51 C ALA A 3 10.763 -1.063 1.782 1.00 0.00 C ATOM 52 O ALA A 3 9.922 -1.958 1.860 1.00 0.00 O ATOM 53 CB ALA A 3 12.635 -2.505 0.965 1.00 0.00 C ATOM 0 H ALA A 3 13.783 -0.351 1.318 1.00 0.00 H new ATOM 0 HA ALA A 3 11.511 -1.109 -0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.918 -3.317 0.844 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.419 -2.598 0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 3 13.077 -2.557 1.960 1.00 0.00 H new ATOM 59 N SER A 4 10.722 0.033 2.536 1.00 0.00 N ATOM 60 CA SER A 4 9.664 0.244 3.516 1.00 0.00 C ATOM 61 C SER A 4 8.620 1.233 3.002 1.00 0.00 C ATOM 62 O SER A 4 8.031 1.986 3.779 1.00 0.00 O ATOM 63 CB SER A 4 10.254 0.751 4.833 1.00 0.00 C ATOM 64 OG SER A 4 11.020 1.926 4.631 1.00 0.00 O ATOM 0 H SER A 4 11.408 0.786 2.486 1.00 0.00 H new ATOM 0 HA SER A 4 9.173 -0.714 3.686 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.450 0.955 5.540 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.880 -0.023 5.276 1.00 0.00 H new ATOM 0 HG SER A 4 11.384 2.230 5.488 1.00 0.00 H new ATOM 70 N LEU A 5 8.386 1.224 1.692 1.00 0.00 N ATOM 71 CA LEU A 5 7.404 2.120 1.092 1.00 0.00 C ATOM 72 C LEU A 5 6.444 1.355 0.184 1.00 0.00 C ATOM 73 O LEU A 5 5.406 1.881 -0.216 1.00 0.00 O ATOM 74 CB LEU A 5 8.098 3.243 0.309 1.00 0.00 C ATOM 75 CG LEU A 5 8.873 2.804 -0.937 1.00 0.00 C ATOM 76 CD1 LEU A 5 7.968 2.800 -2.160 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.068 3.717 -1.169 1.00 0.00 C ATOM 0 H LEU A 5 8.860 0.610 1.030 1.00 0.00 H new ATOM 0 HA LEU A 5 6.825 2.567 1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.344 3.970 0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.786 3.757 0.980 1.00 0.00 H new ATOM 0 HG LEU A 5 9.235 1.789 -0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.539 2.485 -3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.141 2.109 -1.998 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.575 3.803 -2.325 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.608 3.391 -2.058 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.722 4.741 -1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.732 3.674 -0.306 1.00 0.00 H new ATOM 89 N TRP A 6 6.793 0.112 -0.135 1.00 0.00 N ATOM 90 CA TRP A 6 5.951 -0.714 -0.995 1.00 0.00 C ATOM 91 C TRP A 6 4.930 -1.494 -0.171 1.00 0.00 C ATOM 92 O TRP A 6 3.825 -1.771 -0.639 1.00 0.00 O ATOM 93 CB TRP A 6 6.812 -1.673 -1.830 1.00 0.00 C ATOM 94 CG TRP A 6 7.152 -2.958 -1.131 1.00 0.00 C ATOM 95 CD1 TRP A 6 8.291 -3.231 -0.431 1.00 0.00 C ATOM 96 CD2 TRP A 6 6.348 -4.144 -1.068 1.00 0.00 C ATOM 97 NE1 TRP A 6 8.244 -4.511 0.067 1.00 0.00 N ATOM 98 CE2 TRP A 6 7.062 -5.092 -0.311 1.00 0.00 C ATOM 99 CE3 TRP A 6 5.093 -4.496 -1.576 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.563 -6.366 -0.050 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.600 -5.761 -1.317 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.333 -6.682 -0.559 1.00 0.00 C ATOM 0 H TRP A 6 7.647 -0.343 0.187 1.00 0.00 H new ATOM 0 HA TRP A 6 5.409 -0.055 -1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.286 -1.904 -2.756 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.737 -1.167 -2.107 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.110 -2.542 -0.289 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.971 -4.956 0.627 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.519 -3.792 -2.160 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.127 -7.079 0.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.633 -6.044 -1.706 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.919 -7.662 -0.372 1.00 0.00 H new ATOM 113 N ASN A 7 5.310 -1.852 1.053 1.00 0.00 N ATOM 114 CA ASN A 7 4.430 -2.608 1.941 1.00 0.00 C ATOM 115 C ASN A 7 3.096 -1.895 2.130 1.00 0.00 C ATOM 116 O ASN A 7 2.095 -2.517 2.480 1.00 0.00 O ATOM 117 CB ASN A 7 5.096 -2.836 3.301 1.00 0.00 C ATOM 118 CG ASN A 7 6.327 -1.975 3.503 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.446 -2.481 3.588 1.00 0.00 O ATOM 120 ND2 ASN A 7 6.127 -0.665 3.580 1.00 0.00 N ATOM 0 H ASN A 7 6.222 -1.631 1.453 1.00 0.00 H new ATOM 0 HA ASN A 7 4.243 -3.575 1.474 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.377 -2.625 4.093 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.373 -3.886 3.393 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.918 -0.035 3.715 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.182 -0.288 3.504 1.00 0.00 H new ATOM 127 N TRP A 8 3.092 -0.589 1.893 1.00 0.00 N ATOM 128 CA TRP A 8 1.883 0.214 2.033 1.00 0.00 C ATOM 129 C TRP A 8 1.402 0.706 0.669 1.00 0.00 C ATOM 130 O TRP A 8 0.219 0.992 0.484 1.00 0.00 O ATOM 131 CB TRP A 8 2.136 1.391 2.983 1.00 0.00 C ATOM 132 CG TRP A 8 2.408 2.687 2.287 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.621 3.173 1.900 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.441 3.662 1.897 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.466 4.396 1.291 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.134 4.717 1.278 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.053 3.740 2.013 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.481 5.840 0.775 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.593 4.851 1.516 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.119 5.890 0.902 1.00 0.00 C ATOM 0 H TRP A 8 3.915 -0.062 1.602 1.00 0.00 H new ATOM 0 HA TRP A 8 1.097 -0.409 2.460 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.269 1.514 3.632 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.983 1.151 3.625 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.566 2.671 2.050 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.219 4.970 0.911 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.505 2.944 2.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.029 6.642 0.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.667 4.922 1.601 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.417 6.747 0.522 1.00 0.00 H new ATOM 151 N PHE A 9 2.326 0.794 -0.283 1.00 0.00 N ATOM 152 CA PHE A 9 1.993 1.243 -1.630 1.00 0.00 C ATOM 153 C PHE A 9 1.041 0.261 -2.299 1.00 0.00 C ATOM 154 O PHE A 9 0.308 0.620 -3.221 1.00 0.00 O ATOM 155 CB PHE A 9 3.262 1.396 -2.470 1.00 0.00 C ATOM 156 CG PHE A 9 3.148 2.438 -3.547 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.493 3.755 -3.292 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.697 2.101 -4.813 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.392 4.717 -4.279 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.593 3.058 -5.805 1.00 0.00 C ATOM 161 CZ PHE A 9 2.941 4.368 -5.537 1.00 0.00 C ATOM 0 H PHE A 9 3.310 0.561 -0.147 1.00 0.00 H new ATOM 0 HA PHE A 9 1.501 2.213 -1.556 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.093 1.653 -1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.502 0.437 -2.928 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.845 4.034 -2.310 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.423 1.078 -5.027 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.665 5.740 -4.067 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.240 2.782 -6.788 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.860 5.118 -6.310 1.00 0.00 H new ATOM 171 N ASN A 10 1.055 -0.980 -1.823 1.00 0.00 N ATOM 172 CA ASN A 10 0.188 -2.016 -2.368 1.00 0.00 C ATOM 173 C ASN A 10 -1.119 -2.082 -1.593 1.00 0.00 C ATOM 174 O ASN A 10 -2.092 -2.684 -2.045 1.00 0.00 O ATOM 175 CB ASN A 10 0.890 -3.376 -2.333 1.00 0.00 C ATOM 176 CG ASN A 10 1.094 -3.890 -0.919 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.025 -4.387 -0.307 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 2.202 -3.845 -0.384 1.00 0.00 N flip ATOM 0 H ASN A 10 1.657 -1.292 -1.061 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.034 -1.764 -3.405 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.302 -4.099 -2.897 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.857 -3.295 -2.829 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.997 -3.455 -0.890 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.325 -4.198 0.565 1.00 0.00 H new ATOM 185 N ILE A 11 -1.131 -1.453 -0.424 1.00 0.00 N ATOM 186 CA ILE A 11 -2.316 -1.432 0.422 1.00 0.00 C ATOM 187 C ILE A 11 -3.352 -0.453 -0.115 1.00 0.00 C ATOM 188 O ILE A 11 -4.552 -0.666 0.031 1.00 0.00 O ATOM 189 CB ILE A 11 -1.974 -1.056 1.876 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.826 -1.928 2.395 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.206 -1.201 2.760 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.503 -1.706 3.858 1.00 0.00 C ATOM 0 H ILE A 11 -0.331 -0.950 -0.040 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.727 -2.441 0.410 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.651 -0.015 1.905 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.082 -2.977 2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.066 -1.729 1.801 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.952 -0.932 3.785 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.994 -0.541 2.397 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.555 -2.233 2.731 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.319 -2.358 4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.215 -0.666 4.013 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.381 -1.934 4.463 1.00 0.00 H new ATOM 204 N THR A 12 -2.879 0.618 -0.743 1.00 0.00 N ATOM 205 CA THR A 12 -3.769 1.628 -1.307 1.00 0.00 C ATOM 206 C THR A 12 -4.630 1.044 -2.424 1.00 0.00 C ATOM 207 O THR A 12 -5.481 1.732 -2.987 1.00 0.00 O ATOM 208 CB THR A 12 -2.975 2.826 -1.861 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.622 2.437 -2.127 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.988 3.984 -0.875 1.00 0.00 C ATOM 0 H THR A 12 -1.886 0.810 -0.875 1.00 0.00 H new ATOM 0 HA THR A 12 -4.414 1.969 -0.497 1.00 0.00 H new ATOM 0 HB THR A 12 -3.449 3.150 -2.788 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.617 1.617 -2.664 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.421 4.819 -1.287 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.016 4.297 -0.695 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.536 3.667 0.065 1.00 0.00 H new ATOM 218 N ASN A 13 -4.401 -0.228 -2.743 1.00 0.00 N ATOM 219 CA ASN A 13 -5.154 -0.903 -3.795 1.00 0.00 C ATOM 220 C ASN A 13 -6.410 -1.575 -3.239 1.00 0.00 C ATOM 221 O ASN A 13 -7.493 -1.447 -3.810 1.00 0.00 O ATOM 222 CB ASN A 13 -4.275 -1.944 -4.491 1.00 0.00 C ATOM 223 CG ASN A 13 -2.999 -1.346 -5.051 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.007 -0.250 -5.612 1.00 0.00 O ATOM 225 ND2 ASN A 13 -1.892 -2.065 -4.902 1.00 0.00 N ATOM 0 H ASN A 13 -3.699 -0.811 -2.287 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.463 -0.148 -4.518 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.022 -2.733 -3.783 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.839 -2.409 -5.299 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.004 -1.713 -5.259 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.930 -2.969 -4.430 1.00 0.00 H new ATOM 232 N TRP A 14 -6.261 -2.291 -2.126 1.00 0.00 N ATOM 233 CA TRP A 14 -7.392 -2.981 -1.505 1.00 0.00 C ATOM 234 C TRP A 14 -8.012 -2.133 -0.404 1.00 0.00 C ATOM 235 O TRP A 14 -9.233 -2.096 -0.255 1.00 0.00 O ATOM 236 CB TRP A 14 -6.976 -4.345 -0.942 1.00 0.00 C ATOM 237 CG TRP A 14 -5.595 -4.377 -0.361 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.418 -4.339 -1.048 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.247 -4.471 1.025 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.360 -4.394 -0.178 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.842 -4.478 1.103 1.00 0.00 C ATOM 242 CE3 TRP A 14 -5.987 -4.547 2.209 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.163 -4.559 2.315 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.312 -4.627 3.413 1.00 0.00 C ATOM 245 CH2 TRP A 14 -3.912 -4.632 3.457 1.00 0.00 C ATOM 0 H TRP A 14 -5.374 -2.409 -1.637 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.137 -3.144 -2.284 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.689 -4.640 -0.172 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.040 -5.088 -1.737 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.332 -4.275 -2.123 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.375 -4.375 -0.441 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.067 -4.543 2.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.084 -4.564 2.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.873 -4.687 4.334 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.413 -4.695 4.413 1.00 0.00 H new ATOM 256 N LEU A 15 -7.171 -1.447 0.363 1.00 0.00 N ATOM 257 CA LEU A 15 -7.656 -0.594 1.439 1.00 0.00 C ATOM 258 C LEU A 15 -8.595 0.465 0.872 1.00 0.00 C ATOM 259 O LEU A 15 -9.597 0.819 1.494 1.00 0.00 O ATOM 260 CB LEU A 15 -6.483 0.050 2.191 1.00 0.00 C ATOM 261 CG LEU A 15 -6.154 1.494 1.806 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.013 2.468 2.596 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.678 1.784 2.035 1.00 0.00 C ATOM 0 H LEU A 15 -6.156 -1.465 0.260 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.210 -1.202 2.154 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.701 0.020 3.259 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.594 -0.560 2.029 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.372 1.623 0.746 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.764 3.489 2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.066 2.278 2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.826 2.336 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.462 2.815 1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.437 1.635 3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.076 1.110 1.426 1.00 0.00 H new ATOM 275 N TRP A 16 -8.274 0.950 -0.326 1.00 0.00 N ATOM 276 CA TRP A 16 -9.100 1.948 -0.993 1.00 0.00 C ATOM 277 C TRP A 16 -10.477 1.360 -1.268 1.00 0.00 C ATOM 278 O TRP A 16 -11.478 2.075 -1.325 1.00 0.00 O ATOM 279 CB TRP A 16 -8.446 2.395 -2.303 1.00 0.00 C ATOM 280 CG TRP A 16 -8.227 3.875 -2.388 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.725 4.721 -3.336 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.450 4.683 -1.496 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.310 6.006 -3.086 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.526 6.009 -1.961 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.700 4.414 -0.347 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.881 7.062 -1.318 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.060 5.460 0.290 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.154 6.769 -0.196 1.00 0.00 C ATOM 0 H TRP A 16 -7.448 0.667 -0.853 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.200 2.819 -0.346 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.488 1.887 -2.413 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.072 2.080 -3.138 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.354 4.423 -4.162 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.546 6.825 -3.646 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.622 3.407 0.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.952 8.073 -1.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.477 5.264 1.178 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.642 7.565 0.325 1.00 0.00 H new ATOM 299 N TYR A 17 -10.508 0.040 -1.422 1.00 0.00 N ATOM 300 CA TYR A 17 -11.745 -0.685 -1.673 1.00 0.00 C ATOM 301 C TYR A 17 -12.501 -0.890 -0.364 1.00 0.00 C ATOM 302 O TYR A 17 -13.731 -0.956 -0.343 1.00 0.00 O ATOM 303 CB TYR A 17 -11.431 -2.034 -2.340 1.00 0.00 C ATOM 304 CG TYR A 17 -12.337 -3.169 -1.911 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.594 -3.334 -2.479 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.932 -4.077 -0.939 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.422 -4.369 -2.090 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.754 -5.115 -0.546 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.998 -5.257 -1.124 1.00 0.00 C ATOM 310 OH TYR A 17 -14.819 -6.290 -0.735 1.00 0.00 O ATOM 0 H TYR A 17 -9.680 -0.553 -1.376 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.376 -0.105 -2.347 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.503 -1.917 -3.421 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.399 -2.305 -2.117 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.929 -2.642 -3.237 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.959 -3.969 -0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.397 -4.482 -2.540 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.424 -5.812 0.210 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.369 -6.824 -0.047 1.00 0.00 H new ATOM 320 N ILE A 18 -11.748 -0.983 0.729 1.00 0.00 N ATOM 321 CA ILE A 18 -12.329 -1.174 2.052 1.00 0.00 C ATOM 322 C ILE A 18 -13.031 0.094 2.527 1.00 0.00 C ATOM 323 O ILE A 18 -14.112 0.035 3.114 1.00 0.00 O ATOM 324 CB ILE A 18 -11.250 -1.572 3.081 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.529 -2.843 2.625 1.00 0.00 C ATOM 326 CG2 ILE A 18 -11.871 -1.772 4.457 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.237 -3.112 3.368 1.00 0.00 C ATOM 0 H ILE A 18 -10.729 -0.929 0.722 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.058 -1.980 1.971 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.521 -0.765 3.151 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.196 -3.695 2.755 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.315 -2.766 1.559 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.095 -2.052 5.169 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.343 -0.845 4.781 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.620 -2.562 4.407 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.784 -4.028 2.990 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.550 -2.279 3.217 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.445 -3.222 4.432 1.00 0.00 H new ATOM 339 N LYS A 19 -12.406 1.238 2.269 1.00 0.00 N ATOM 340 CA LYS A 19 -12.964 2.525 2.667 1.00 0.00 C ATOM 341 C LYS A 19 -14.122 2.924 1.759 1.00 0.00 C ATOM 342 O LYS A 19 -14.959 3.740 2.199 1.00 0.00 O ATOM 343 CB LYS A 19 -11.879 3.603 2.634 1.00 0.00 C ATOM 344 CG LYS A 19 -11.204 3.828 3.977 1.00 0.00 C ATOM 345 CD LYS A 19 -10.976 5.306 4.245 1.00 0.00 C ATOM 346 CE LYS A 19 -9.650 5.779 3.671 1.00 0.00 C ATOM 347 NZ LYS A 19 -8.667 6.112 4.744 1.00 0.00 N ATOM 0 H LYS A 19 -11.510 1.300 1.785 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.344 2.429 3.684 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.124 3.324 1.899 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.320 4.541 2.297 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.820 3.404 4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.250 3.302 3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.790 5.886 3.809 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.994 5.489 5.319 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.236 5.003 3.027 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.817 6.656 3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.776 6.430 4.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.051 6.870 5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.488 5.268 5.325 1.00 0.00 H new HETATM 361 N NH2 A 20 -14.251 2.336 0.574 1.00 0.00 N TER 364 NH2 A 20