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+ -119:sc= 0.0772 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -145:sc= 0 (180deg=-1.37!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -2.46! C(o=-2.5!,f=-5.4!) USER MOD Single : A 10 ASN : amide:sc= -0.933 K(o=-0.93,f=0.71) USER MOD Single : A 12 THR OG1 : rot 50:sc= 0.565 USER MOD Single : A 13 ASN : amide:sc= -0.594 K(o=-0.59,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.439) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.599 -0.472 3.303 1.00 0.00 N ATOM 2 CA LYS A 1 17.030 -0.345 1.936 1.00 0.00 C ATOM 3 C LYS A 1 15.829 0.596 1.924 1.00 0.00 C ATOM 4 O LYS A 1 15.487 1.194 2.944 1.00 0.00 O ATOM 5 CB LYS A 1 16.616 -1.735 1.448 1.00 0.00 C ATOM 6 CG LYS A 1 17.773 -2.556 0.904 1.00 0.00 C ATOM 7 CD LYS A 1 17.739 -2.629 -0.613 1.00 0.00 C ATOM 8 CE LYS A 1 18.916 -1.893 -1.231 1.00 0.00 C ATOM 9 NZ LYS A 1 18.708 -0.419 -1.238 1.00 0.00 N ATOM 0 H1 LYS A 1 18.584 -0.137 3.302 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.039 0.101 3.967 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.573 -1.469 3.599 1.00 0.00 H new ATOM 0 HA LYS A 1 17.785 0.077 1.273 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.152 -2.277 2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.860 -1.628 0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.716 -2.116 1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.733 -3.563 1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.754 -3.672 -0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.807 -2.199 -0.978 1.00 0.00 H new ATOM 0 HE2 LYS A 1 19.824 -2.129 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 1 19.067 -2.243 -2.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.132 -0.013 -2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.689 -0.212 -1.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 19.157 -0.001 -0.398 1.00 0.00 H new ATOM 25 N TRP A 2 15.193 0.721 0.763 1.00 0.00 N ATOM 26 CA TRP A 2 14.030 1.589 0.617 1.00 0.00 C ATOM 27 C TRP A 2 12.755 0.767 0.464 1.00 0.00 C ATOM 28 O TRP A 2 11.726 1.276 0.021 1.00 0.00 O ATOM 29 CB TRP A 2 14.203 2.511 -0.592 1.00 0.00 C ATOM 30 CG TRP A 2 14.527 1.778 -1.860 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.770 1.468 -2.333 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.593 1.266 -2.820 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.667 0.794 -3.526 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.341 0.658 -3.846 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.198 1.261 -2.911 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.740 0.052 -4.947 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.604 0.659 -4.004 1.00 0.00 C ATOM 38 CH2 TRP A 2 12.374 0.062 -5.009 1.00 0.00 C ATOM 0 H TRP A 2 15.464 0.232 -0.090 1.00 0.00 H new ATOM 0 HA TRP A 2 13.945 2.196 1.519 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.287 3.084 -0.736 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.997 3.227 -0.382 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.699 1.716 -1.841 1.00 0.00 H new ATOM 0 HE1 TRP A 2 16.450 0.451 -4.083 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.595 1.719 -2.141 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.332 -0.409 -5.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.527 0.649 -4.084 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.879 -0.400 -5.850 1.00 0.00 H new ATOM 49 N ALA A 3 12.830 -0.508 0.831 1.00 0.00 N ATOM 50 CA ALA A 3 11.683 -1.403 0.728 1.00 0.00 C ATOM 51 C ALA A 3 10.664 -1.148 1.836 1.00 0.00 C ATOM 52 O ALA A 3 9.825 -2.002 2.124 1.00 0.00 O ATOM 53 CB ALA A 3 12.145 -2.852 0.761 1.00 0.00 C ATOM 0 H ALA A 3 13.673 -0.945 1.203 1.00 0.00 H new ATOM 0 HA ALA A 3 11.191 -1.203 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.281 -3.511 0.683 1.00 0.00 H new ATOM 0 HB2 ALA A 3 12.819 -3.038 -0.075 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.667 -3.046 1.698 1.00 0.00 H new ATOM 59 N SER A 4 10.735 0.028 2.453 1.00 0.00 N ATOM 60 CA SER A 4 9.809 0.380 3.522 1.00 0.00 C ATOM 61 C SER A 4 8.806 1.429 3.053 1.00 0.00 C ATOM 62 O SER A 4 8.334 2.248 3.841 1.00 0.00 O ATOM 63 CB SER A 4 10.573 0.896 4.742 1.00 0.00 C ATOM 64 OG SER A 4 11.542 -0.044 5.174 1.00 0.00 O ATOM 0 H SER A 4 11.421 0.750 2.232 1.00 0.00 H new ATOM 0 HA SER A 4 9.261 -0.520 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.061 1.839 4.497 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.874 1.100 5.553 1.00 0.00 H new ATOM 0 HG SER A 4 12.017 0.311 5.954 1.00 0.00 H new ATOM 70 N LEU A 5 8.483 1.393 1.764 1.00 0.00 N ATOM 71 CA LEU A 5 7.532 2.336 1.188 1.00 0.00 C ATOM 72 C LEU A 5 6.554 1.625 0.259 1.00 0.00 C ATOM 73 O LEU A 5 5.557 2.207 -0.169 1.00 0.00 O ATOM 74 CB LEU A 5 8.269 3.442 0.425 1.00 0.00 C ATOM 75 CG LEU A 5 9.050 2.977 -0.807 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.194 3.097 -2.058 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.331 3.781 -0.962 1.00 0.00 C ATOM 0 H LEU A 5 8.866 0.721 1.099 1.00 0.00 H new ATOM 0 HA LEU A 5 6.968 2.785 2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.542 4.192 0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.960 3.934 1.109 1.00 0.00 H new ATOM 0 HG LEU A 5 9.315 1.929 -0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.766 2.762 -2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.303 2.478 -1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.899 4.137 -2.198 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.873 3.436 -1.843 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.086 4.837 -1.077 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.954 3.647 -0.078 1.00 0.00 H new ATOM 89 N TRP A 6 6.845 0.365 -0.053 1.00 0.00 N ATOM 90 CA TRP A 6 5.987 -0.416 -0.934 1.00 0.00 C ATOM 91 C TRP A 6 5.021 -1.287 -0.133 1.00 0.00 C ATOM 92 O TRP A 6 3.922 -1.594 -0.593 1.00 0.00 O ATOM 93 CB TRP A 6 6.835 -1.279 -1.880 1.00 0.00 C ATOM 94 CG TRP A 6 7.250 -2.601 -1.302 1.00 0.00 C ATOM 95 CD1 TRP A 6 8.451 -2.903 -0.728 1.00 0.00 C ATOM 96 CD2 TRP A 6 6.467 -3.799 -1.251 1.00 0.00 C ATOM 97 NE1 TRP A 6 8.461 -4.216 -0.320 1.00 0.00 N ATOM 98 CE2 TRP A 6 7.253 -4.786 -0.629 1.00 0.00 C ATOM 99 CE3 TRP A 6 5.175 -4.129 -1.668 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.789 -6.081 -0.416 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.714 -5.415 -1.455 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.520 -6.377 -0.833 1.00 0.00 C ATOM 0 H TRP A 6 7.666 -0.134 0.291 1.00 0.00 H new ATOM 0 HA TRP A 6 5.395 0.278 -1.531 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.271 -1.457 -2.795 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.729 -0.721 -2.160 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.273 -2.212 -0.611 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.240 -4.689 0.138 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.548 -3.393 -2.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.409 -6.826 0.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.717 -5.682 -1.773 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.132 -7.373 -0.679 1.00 0.00 H new ATOM 113 N ASN A 7 5.446 -1.690 1.063 1.00 0.00 N ATOM 114 CA ASN A 7 4.626 -2.540 1.927 1.00 0.00 C ATOM 115 C ASN A 7 3.255 -1.923 2.190 1.00 0.00 C ATOM 116 O ASN A 7 2.309 -2.626 2.547 1.00 0.00 O ATOM 117 CB ASN A 7 5.336 -2.800 3.257 1.00 0.00 C ATOM 118 CG ASN A 7 6.468 -1.825 3.516 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.613 -2.227 3.726 1.00 0.00 O ATOM 120 ND2 ASN A 7 6.153 -0.535 3.503 1.00 0.00 N ATOM 0 H ASN A 7 6.354 -1.442 1.457 1.00 0.00 H new ATOM 0 HA ASN A 7 4.480 -3.485 1.404 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.612 -2.734 4.069 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.729 -3.817 3.262 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.873 0.168 3.671 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.191 -0.247 3.325 1.00 0.00 H new ATOM 127 N TRP A 8 3.154 -0.613 2.017 1.00 0.00 N ATOM 128 CA TRP A 8 1.896 0.089 2.241 1.00 0.00 C ATOM 129 C TRP A 8 1.320 0.607 0.925 1.00 0.00 C ATOM 130 O TRP A 8 0.113 0.816 0.805 1.00 0.00 O ATOM 131 CB TRP A 8 2.103 1.236 3.237 1.00 0.00 C ATOM 132 CG TRP A 8 2.290 2.572 2.589 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.470 3.152 2.231 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.260 3.489 2.219 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.236 4.382 1.663 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.884 4.610 1.644 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.130 3.465 2.321 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.159 5.701 1.171 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.849 4.544 1.852 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.205 5.651 1.282 1.00 0.00 C ATOM 0 H TRP A 8 3.926 -0.015 1.723 1.00 0.00 H new ATOM 0 HA TRP A 8 1.177 -0.613 2.665 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.243 1.284 3.905 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.975 1.016 3.854 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.445 2.710 2.373 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.951 5.020 1.313 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.635 2.617 2.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.654 6.555 0.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.927 4.536 1.925 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.796 6.481 0.923 1.00 0.00 H new ATOM 151 N PHE A 9 2.191 0.807 -0.058 1.00 0.00 N ATOM 152 CA PHE A 9 1.767 1.293 -1.365 1.00 0.00 C ATOM 153 C PHE A 9 0.849 0.279 -2.035 1.00 0.00 C ATOM 154 O PHE A 9 0.033 0.631 -2.887 1.00 0.00 O ATOM 155 CB PHE A 9 2.985 1.560 -2.251 1.00 0.00 C ATOM 156 CG PHE A 9 3.141 2.994 -2.682 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.532 4.025 -1.980 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.906 3.308 -3.792 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.683 5.339 -2.380 1.00 0.00 C ATOM 160 CE2 PHE A 9 4.062 4.620 -4.197 1.00 0.00 C ATOM 161 CZ PHE A 9 3.450 5.637 -3.490 1.00 0.00 C ATOM 0 H PHE A 9 3.194 0.640 0.026 1.00 0.00 H new ATOM 0 HA PHE A 9 1.219 2.225 -1.227 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.883 1.256 -1.714 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.917 0.932 -3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.933 3.797 -1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.387 2.517 -4.349 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.202 6.132 -1.826 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.662 4.850 -5.065 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.571 6.663 -3.804 1.00 0.00 H new ATOM 171 N ASN A 10 0.985 -0.982 -1.635 1.00 0.00 N ATOM 172 CA ASN A 10 0.163 -2.050 -2.187 1.00 0.00 C ATOM 173 C ASN A 10 -1.149 -2.153 -1.424 1.00 0.00 C ATOM 174 O ASN A 10 -2.073 -2.849 -1.843 1.00 0.00 O ATOM 175 CB ASN A 10 0.910 -3.385 -2.133 1.00 0.00 C ATOM 176 CG ASN A 10 1.156 -3.858 -0.713 1.00 0.00 C ATOM 177 OD1 ASN A 10 2.242 -3.672 -0.165 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.147 -4.476 -0.111 1.00 0.00 N ATOM 0 H ASN A 10 1.657 -1.287 -0.931 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.053 -1.815 -3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.336 -4.140 -2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.865 -3.284 -2.649 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.255 -4.818 0.844 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.736 -4.609 -0.603 1.00 0.00 H new ATOM 185 N ILE A 11 -1.219 -1.447 -0.300 1.00 0.00 N ATOM 186 CA ILE A 11 -2.413 -1.444 0.535 1.00 0.00 C ATOM 187 C ILE A 11 -3.453 -0.471 -0.007 1.00 0.00 C ATOM 188 O ILE A 11 -4.653 -0.669 0.169 1.00 0.00 O ATOM 189 CB ILE A 11 -2.081 -1.064 1.992 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.921 -1.920 2.512 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.314 -1.220 2.875 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.599 -1.689 3.974 1.00 0.00 C ATOM 0 H ILE A 11 -0.458 -0.867 0.054 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.817 -2.456 0.516 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.773 -0.019 2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.164 -2.972 2.365 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.032 -1.712 1.916 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.064 -0.948 3.900 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.108 -0.568 2.510 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.653 -2.255 2.847 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.232 -2.330 4.269 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.324 -0.645 4.125 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.473 -1.926 4.581 1.00 0.00 H new ATOM 204 N THR A 12 -2.983 0.581 -0.671 1.00 0.00 N ATOM 205 CA THR A 12 -3.872 1.587 -1.241 1.00 0.00 C ATOM 206 C THR A 12 -4.699 1.012 -2.389 1.00 0.00 C ATOM 207 O THR A 12 -5.484 1.722 -3.016 1.00 0.00 O ATOM 208 CB THR A 12 -3.084 2.806 -1.754 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.710 2.453 -1.956 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.174 3.963 -0.770 1.00 0.00 C ATOM 0 H THR A 12 -1.991 0.759 -0.827 1.00 0.00 H new ATOM 0 HA THR A 12 -4.541 1.903 -0.441 1.00 0.00 H new ATOM 0 HB THR A 12 -3.522 3.120 -2.702 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.658 1.630 -2.485 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.609 4.812 -1.155 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.218 4.250 -0.640 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.760 3.657 0.191 1.00 0.00 H new ATOM 218 N ASN A 13 -4.517 -0.278 -2.657 1.00 0.00 N ATOM 219 CA ASN A 13 -5.246 -0.947 -3.727 1.00 0.00 C ATOM 220 C ASN A 13 -6.504 -1.624 -3.189 1.00 0.00 C ATOM 221 O ASN A 13 -7.582 -1.495 -3.770 1.00 0.00 O ATOM 222 CB ASN A 13 -4.349 -1.976 -4.415 1.00 0.00 C ATOM 223 CG ASN A 13 -3.286 -1.329 -5.280 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.581 -0.783 -6.344 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.038 -1.387 -4.827 1.00 0.00 N ATOM 0 H ASN A 13 -3.870 -0.880 -2.147 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.547 -0.194 -4.456 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.870 -2.599 -3.660 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.962 -2.635 -5.030 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.280 -0.969 -5.366 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.838 -1.849 -3.940 1.00 0.00 H new ATOM 232 N TRP A 14 -6.364 -2.342 -2.076 1.00 0.00 N ATOM 233 CA TRP A 14 -7.500 -3.030 -1.468 1.00 0.00 C ATOM 234 C TRP A 14 -8.153 -2.163 -0.399 1.00 0.00 C ATOM 235 O TRP A 14 -9.379 -2.122 -0.289 1.00 0.00 O ATOM 236 CB TRP A 14 -7.086 -4.379 -0.870 1.00 0.00 C ATOM 237 CG TRP A 14 -5.722 -4.392 -0.246 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.524 -4.358 -0.897 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.417 -4.466 1.152 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.494 -4.395 0.008 1.00 0.00 N ATOM 241 CE2 TRP A 14 -4.015 -4.464 1.273 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.191 -4.530 2.314 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.374 -4.526 2.507 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.553 -4.591 3.538 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.157 -4.588 3.627 1.00 0.00 C ATOM 0 H TRP A 14 -5.481 -2.462 -1.580 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.226 -3.217 -2.260 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.819 -4.668 -0.117 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.120 -5.135 -1.654 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.404 -4.309 -1.969 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.501 -4.374 -0.223 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.269 -4.532 2.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.296 -4.525 2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.142 -4.642 4.442 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.688 -4.636 4.599 1.00 0.00 H new ATOM 256 N LEU A 15 -7.333 -1.464 0.382 1.00 0.00 N ATOM 257 CA LEU A 15 -7.851 -0.593 1.429 1.00 0.00 C ATOM 258 C LEU A 15 -8.764 0.463 0.815 1.00 0.00 C ATOM 259 O LEU A 15 -9.789 0.825 1.393 1.00 0.00 O ATOM 260 CB LEU A 15 -6.699 0.060 2.211 1.00 0.00 C ATOM 261 CG LEU A 15 -6.345 1.492 1.808 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.224 2.489 2.547 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.875 1.775 2.076 1.00 0.00 C ATOM 0 H LEU A 15 -6.316 -1.484 0.310 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.432 -1.189 2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.956 0.054 3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.810 -0.560 2.095 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.526 1.601 0.739 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.957 3.502 2.247 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.270 2.302 2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.076 2.378 3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.642 2.799 1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.667 1.646 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.260 1.084 1.499 1.00 0.00 H new ATOM 275 N TRP A 16 -8.390 0.936 -0.371 1.00 0.00 N ATOM 276 CA TRP A 16 -9.182 1.933 -1.079 1.00 0.00 C ATOM 277 C TRP A 16 -10.541 1.350 -1.439 1.00 0.00 C ATOM 278 O TRP A 16 -11.532 2.070 -1.562 1.00 0.00 O ATOM 279 CB TRP A 16 -8.457 2.386 -2.348 1.00 0.00 C ATOM 280 CG TRP A 16 -8.293 3.871 -2.443 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.812 4.693 -3.401 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.557 4.710 -1.547 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.443 5.994 -3.155 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.673 6.030 -2.022 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.812 4.474 -0.388 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -7.073 7.108 -1.377 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.216 5.545 0.251 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.350 6.848 -0.245 1.00 0.00 C ATOM 0 H TRP A 16 -7.544 0.644 -0.860 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.321 2.797 -0.429 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.474 1.917 -2.383 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.010 2.033 -3.219 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.423 4.369 -4.231 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.700 6.801 -3.723 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.704 3.472 0.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.175 8.114 -1.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.638 5.374 1.147 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.873 7.664 0.277 1.00 0.00 H new ATOM 299 N TYR A 17 -10.572 0.031 -1.595 1.00 0.00 N ATOM 300 CA TYR A 17 -11.798 -0.678 -1.930 1.00 0.00 C ATOM 301 C TYR A 17 -12.661 -0.856 -0.683 1.00 0.00 C ATOM 302 O TYR A 17 -13.888 -0.937 -0.767 1.00 0.00 O ATOM 303 CB TYR A 17 -11.455 -2.038 -2.558 1.00 0.00 C ATOM 304 CG TYR A 17 -12.409 -3.155 -2.191 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.608 -3.322 -2.872 1.00 0.00 C ATOM 306 CD2 TYR A 17 -12.107 -4.040 -1.165 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.481 -4.340 -2.540 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.974 -5.062 -0.826 1.00 0.00 C ATOM 309 CZ TYR A 17 -14.159 -5.208 -1.517 1.00 0.00 C ATOM 310 OH TYR A 17 -15.026 -6.223 -1.183 1.00 0.00 O ATOM 0 H TYR A 17 -9.755 -0.571 -1.494 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.366 -0.094 -2.654 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.441 -1.930 -3.643 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.448 -2.322 -2.253 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.862 -2.645 -3.674 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.180 -3.928 -0.623 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.410 -4.456 -3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.725 -5.742 -0.025 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.650 -6.744 -0.443 1.00 0.00 H new ATOM 320 N ILE A 18 -12.008 -0.912 0.475 1.00 0.00 N ATOM 321 CA ILE A 18 -12.705 -1.077 1.745 1.00 0.00 C ATOM 322 C ILE A 18 -13.412 0.211 2.155 1.00 0.00 C ATOM 323 O ILE A 18 -14.553 0.184 2.616 1.00 0.00 O ATOM 324 CB ILE A 18 -11.734 -1.499 2.867 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.961 -2.755 2.457 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.493 -1.739 4.164 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.682 -2.962 3.241 1.00 0.00 C ATOM 0 H ILE A 18 -10.994 -0.845 0.559 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.446 -1.864 1.601 1.00 0.00 H new ATOM 0 HB ILE A 18 -11.020 -0.692 3.031 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.603 -3.626 2.589 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.721 -2.694 1.396 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.793 -2.036 4.945 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -13.003 -0.823 4.462 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.227 -2.530 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.187 -3.870 2.897 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.020 -2.109 3.090 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.916 -3.056 4.301 1.00 0.00 H new ATOM 339 N LYS A 19 -12.727 1.339 1.986 1.00 0.00 N ATOM 340 CA LYS A 19 -13.293 2.635 2.340 1.00 0.00 C ATOM 341 C LYS A 19 -14.136 3.190 1.197 1.00 0.00 C ATOM 342 O LYS A 19 -15.244 3.694 1.474 1.00 0.00 O ATOM 343 CB LYS A 19 -12.182 3.626 2.694 1.00 0.00 C ATOM 344 CG LYS A 19 -11.224 3.114 3.757 1.00 0.00 C ATOM 345 CD LYS A 19 -10.068 4.078 3.973 1.00 0.00 C ATOM 346 CE LYS A 19 -9.464 3.922 5.359 1.00 0.00 C ATOM 347 NZ LYS A 19 -8.063 4.436 5.415 1.00 0.00 N ATOM 0 H LYS A 19 -11.781 1.381 1.607 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.935 2.495 3.210 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.617 3.863 1.792 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.633 4.556 3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.761 2.972 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.836 2.139 3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.301 3.903 3.219 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.417 5.102 3.840 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.077 4.457 6.085 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.477 2.870 5.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.525 3.901 6.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.614 4.323 4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.073 5.443 5.674 1.00 0.00 H new HETATM 361 N NH2 A 20 -13.928 2.744 -0.037 1.00 0.00 N TER 364 NH2 A 20