USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -85:sc= 0.00122 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.11) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 1.11 K(o=1.1,f=-0.17) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -19.706 2.815 -1.736 1.00 0.00 N ATOM 2 CA HIS A 1 -21.035 2.144 -1.891 1.00 0.00 C ATOM 3 C HIS A 1 -20.980 0.717 -1.330 1.00 0.00 C ATOM 4 O HIS A 1 -21.704 0.378 -0.414 1.00 0.00 O ATOM 5 CB HIS A 1 -21.307 2.122 -3.400 1.00 0.00 C ATOM 6 CG HIS A 1 -21.930 3.425 -3.819 1.00 0.00 C ATOM 7 ND1 HIS A 1 -21.217 4.401 -4.497 1.00 0.00 N ATOM 8 CD2 HIS A 1 -23.198 3.929 -3.660 1.00 0.00 C ATOM 9 CE1 HIS A 1 -22.053 5.432 -4.720 1.00 0.00 C ATOM 10 NE2 HIS A 1 -23.273 5.196 -4.230 1.00 0.00 N ATOM 0 H1 HIS A 1 -19.758 3.780 -2.120 1.00 0.00 H new ATOM 0 H2 HIS A 1 -19.453 2.856 -0.728 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.982 2.275 -2.252 1.00 0.00 H new ATOM 0 HA HIS A 1 -21.822 2.667 -1.348 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -20.377 1.960 -3.945 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -21.970 1.294 -3.648 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -24.013 3.419 -3.167 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -21.772 6.340 -5.233 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -24.085 5.812 -4.266 1.00 0.00 H new ATOM 17 N ALA A 2 -20.127 -0.121 -1.872 1.00 0.00 N ATOM 18 CA ALA A 2 -20.024 -1.527 -1.369 1.00 0.00 C ATOM 19 C ALA A 2 -18.890 -1.647 -0.340 1.00 0.00 C ATOM 20 O ALA A 2 -18.230 -0.677 -0.015 1.00 0.00 O ATOM 21 CB ALA A 2 -19.716 -2.371 -2.608 1.00 0.00 C ATOM 0 H ALA A 2 -19.498 0.109 -2.641 1.00 0.00 H new ATOM 0 HA ALA A 2 -20.937 -1.852 -0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.625 -3.419 -2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.523 -2.262 -3.332 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.780 -2.034 -3.054 1.00 0.00 H new ATOM 27 N TRP A 3 -18.660 -2.832 0.173 1.00 0.00 N ATOM 28 CA TRP A 3 -17.569 -3.019 1.180 1.00 0.00 C ATOM 29 C TRP A 3 -16.216 -3.182 0.473 1.00 0.00 C ATOM 30 O TRP A 3 -15.614 -4.241 0.491 1.00 0.00 O ATOM 31 CB TRP A 3 -17.942 -4.292 1.950 1.00 0.00 C ATOM 32 CG TRP A 3 -19.008 -3.980 2.954 1.00 0.00 C ATOM 33 CD1 TRP A 3 -18.812 -3.315 4.117 1.00 0.00 C ATOM 34 CD2 TRP A 3 -20.427 -4.306 2.904 1.00 0.00 C ATOM 35 NE1 TRP A 3 -20.021 -3.214 4.783 1.00 0.00 N ATOM 36 CE2 TRP A 3 -21.046 -3.809 4.076 1.00 0.00 C ATOM 37 CE3 TRP A 3 -21.230 -4.979 1.965 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -22.412 -3.973 4.306 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -22.606 -5.146 2.195 1.00 0.00 C ATOM 40 CH2 TRP A 3 -23.195 -4.644 3.364 1.00 0.00 C ATOM 0 H TRP A 3 -19.181 -3.677 -0.062 1.00 0.00 H new ATOM 0 HA TRP A 3 -17.473 -2.162 1.847 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -18.293 -5.057 1.258 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -17.063 -4.696 2.452 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -17.867 -2.927 4.468 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -20.140 -2.756 5.686 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -20.786 -5.370 1.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -22.862 -3.583 5.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -23.213 -5.664 1.467 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -24.253 -4.776 3.536 1.00 0.00 H new ATOM 51 N TYR A 4 -15.734 -2.135 -0.148 1.00 0.00 N ATOM 52 CA TYR A 4 -14.421 -2.212 -0.854 1.00 0.00 C ATOM 53 C TYR A 4 -13.514 -1.054 -0.410 1.00 0.00 C ATOM 54 O TYR A 4 -12.946 -0.349 -1.222 1.00 0.00 O ATOM 55 CB TYR A 4 -14.763 -2.101 -2.344 1.00 0.00 C ATOM 56 CG TYR A 4 -13.727 -2.847 -3.153 1.00 0.00 C ATOM 57 CD1 TYR A 4 -13.857 -4.226 -3.353 1.00 0.00 C ATOM 58 CD2 TYR A 4 -12.635 -2.160 -3.697 1.00 0.00 C ATOM 59 CE1 TYR A 4 -12.895 -4.918 -4.098 1.00 0.00 C ATOM 60 CE2 TYR A 4 -11.674 -2.852 -4.442 1.00 0.00 C ATOM 61 CZ TYR A 4 -11.805 -4.232 -4.643 1.00 0.00 C ATOM 62 OH TYR A 4 -10.854 -4.914 -5.373 1.00 0.00 O ATOM 0 H TYR A 4 -16.196 -1.227 -0.196 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.883 -3.134 -0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -15.754 -2.513 -2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -14.791 -1.054 -2.645 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.699 -4.756 -2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.535 -1.096 -3.542 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -12.995 -5.982 -4.252 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.832 -2.322 -4.862 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.191 -5.303 -4.765 1.00 0.00 H new ATOM 72 N SER A 5 -13.379 -0.860 0.878 1.00 0.00 N ATOM 73 CA SER A 5 -12.512 0.247 1.389 1.00 0.00 C ATOM 74 C SER A 5 -11.171 -0.301 1.897 1.00 0.00 C ATOM 75 O SER A 5 -10.204 0.426 2.018 1.00 0.00 O ATOM 76 CB SER A 5 -13.304 0.876 2.537 1.00 0.00 C ATOM 77 OG SER A 5 -12.841 2.203 2.752 1.00 0.00 O ATOM 0 H SER A 5 -13.832 -1.421 1.599 1.00 0.00 H new ATOM 0 HA SER A 5 -12.276 0.970 0.609 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.368 0.883 2.300 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.184 0.285 3.445 1.00 0.00 H new ATOM 0 HG SER A 5 -13.347 2.611 3.486 1.00 0.00 H new ATOM 83 N HIS A 6 -11.103 -1.575 2.190 1.00 0.00 N ATOM 84 CA HIS A 6 -9.820 -2.166 2.686 1.00 0.00 C ATOM 85 C HIS A 6 -8.872 -2.449 1.514 1.00 0.00 C ATOM 86 O HIS A 6 -7.666 -2.398 1.661 1.00 0.00 O ATOM 87 CB HIS A 6 -10.219 -3.470 3.389 1.00 0.00 C ATOM 88 CG HIS A 6 -9.139 -3.883 4.359 1.00 0.00 C ATOM 89 ND1 HIS A 6 -9.214 -5.060 5.089 1.00 0.00 N ATOM 90 CD2 HIS A 6 -7.957 -3.287 4.731 1.00 0.00 C ATOM 91 CE1 HIS A 6 -8.109 -5.134 5.852 1.00 0.00 C ATOM 92 NE2 HIS A 6 -7.309 -4.080 5.672 1.00 0.00 N ATOM 0 H HIS A 6 -11.879 -2.232 2.108 1.00 0.00 H new ATOM 0 HA HIS A 6 -9.293 -1.490 3.359 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -11.162 -3.334 3.918 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -10.378 -4.257 2.652 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -7.588 -2.346 4.350 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.894 -5.948 6.529 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -6.415 -3.896 6.127 1.00 0.00 H new ATOM 100 N TYR A 7 -9.409 -2.741 0.357 1.00 0.00 N ATOM 101 CA TYR A 7 -8.542 -3.025 -0.831 1.00 0.00 C ATOM 102 C TYR A 7 -7.695 -1.800 -1.175 1.00 0.00 C ATOM 103 O TYR A 7 -6.488 -1.889 -1.307 1.00 0.00 O ATOM 104 CB TYR A 7 -9.508 -3.350 -1.973 1.00 0.00 C ATOM 105 CG TYR A 7 -10.003 -4.771 -1.835 1.00 0.00 C ATOM 106 CD1 TYR A 7 -9.208 -5.835 -2.277 1.00 0.00 C ATOM 107 CD2 TYR A 7 -11.257 -5.023 -1.266 1.00 0.00 C ATOM 108 CE1 TYR A 7 -9.667 -7.150 -2.150 1.00 0.00 C ATOM 109 CE2 TYR A 7 -11.715 -6.338 -1.139 1.00 0.00 C ATOM 110 CZ TYR A 7 -10.920 -7.402 -1.580 1.00 0.00 C ATOM 111 OH TYR A 7 -11.373 -8.699 -1.455 1.00 0.00 O ATOM 0 H TYR A 7 -10.412 -2.796 0.181 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.850 -3.846 -0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -10.350 -2.658 -1.957 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -9.008 -3.221 -2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.241 -5.641 -2.716 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.870 -4.202 -0.925 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.054 -7.971 -2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.683 -6.533 -0.700 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.260 -8.697 -1.038 1.00 0.00 H new ATOM 121 N VAL A 8 -8.316 -0.656 -1.306 1.00 0.00 N ATOM 122 CA VAL A 8 -7.541 0.585 -1.625 1.00 0.00 C ATOM 123 C VAL A 8 -6.525 0.867 -0.507 1.00 0.00 C ATOM 124 O VAL A 8 -5.450 1.384 -0.752 1.00 0.00 O ATOM 125 CB VAL A 8 -8.583 1.710 -1.744 1.00 0.00 C ATOM 126 CG1 VAL A 8 -9.191 2.024 -0.374 1.00 0.00 C ATOM 127 CG2 VAL A 8 -7.913 2.971 -2.300 1.00 0.00 C ATOM 0 H VAL A 8 -9.323 -0.526 -1.207 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.970 0.493 -2.549 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.376 1.383 -2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.926 2.822 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.677 1.132 0.022 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.403 2.342 0.309 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.651 3.768 -2.384 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.115 3.285 -1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.496 2.757 -3.284 1.00 0.00 H new ATOM 137 N LEU A 9 -6.849 0.502 0.713 1.00 0.00 N ATOM 138 CA LEU A 9 -5.898 0.721 1.845 1.00 0.00 C ATOM 139 C LEU A 9 -4.714 -0.245 1.714 1.00 0.00 C ATOM 140 O LEU A 9 -3.579 0.119 1.955 1.00 0.00 O ATOM 141 CB LEU A 9 -6.703 0.423 3.116 1.00 0.00 C ATOM 142 CG LEU A 9 -5.953 0.963 4.342 1.00 0.00 C ATOM 143 CD1 LEU A 9 -6.950 1.597 5.315 1.00 0.00 C ATOM 144 CD2 LEU A 9 -5.222 -0.186 5.041 1.00 0.00 C ATOM 0 H LEU A 9 -7.732 0.062 0.971 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.492 1.733 1.860 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.689 0.882 3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.858 -0.651 3.216 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.231 1.714 4.022 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.416 1.980 6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.471 2.416 4.820 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.674 0.847 5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.690 0.198 5.911 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.945 -0.937 5.360 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.510 -0.638 4.350 1.00 0.00 H new ATOM 156 N LYS A 10 -4.974 -1.474 1.318 1.00 0.00 N ATOM 157 CA LYS A 10 -3.863 -2.466 1.155 1.00 0.00 C ATOM 158 C LYS A 10 -2.890 -1.986 0.068 1.00 0.00 C ATOM 159 O LYS A 10 -1.687 -2.094 0.213 1.00 0.00 O ATOM 160 CB LYS A 10 -4.545 -3.773 0.733 1.00 0.00 C ATOM 161 CG LYS A 10 -4.344 -4.835 1.819 1.00 0.00 C ATOM 162 CD LYS A 10 -5.565 -4.867 2.744 1.00 0.00 C ATOM 163 CE LYS A 10 -5.605 -6.200 3.502 1.00 0.00 C ATOM 164 NZ LYS A 10 -6.819 -6.906 2.995 1.00 0.00 N ATOM 0 H LYS A 10 -5.906 -1.829 1.102 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.285 -2.594 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.609 -3.603 0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.130 -4.122 -0.212 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.197 -5.813 1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.445 -4.614 2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.520 -4.038 3.450 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.478 -4.741 2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.704 -6.785 3.317 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.665 -6.039 4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.909 -7.826 3.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.663 -6.330 3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.732 -7.054 1.969 1.00 0.00 H new ATOM 178 N PHE A 11 -3.406 -1.445 -1.011 1.00 0.00 N ATOM 179 CA PHE A 11 -2.517 -0.940 -2.104 1.00 0.00 C ATOM 180 C PHE A 11 -1.649 0.210 -1.576 1.00 0.00 C ATOM 181 O PHE A 11 -0.464 0.273 -1.842 1.00 0.00 O ATOM 182 CB PHE A 11 -3.473 -0.448 -3.202 1.00 0.00 C ATOM 183 CG PHE A 11 -2.724 0.416 -4.193 1.00 0.00 C ATOM 184 CD1 PHE A 11 -1.780 -0.160 -5.054 1.00 0.00 C ATOM 185 CD2 PHE A 11 -2.972 1.793 -4.248 1.00 0.00 C ATOM 186 CE1 PHE A 11 -1.087 0.642 -5.968 1.00 0.00 C ATOM 187 CE2 PHE A 11 -2.279 2.593 -5.162 1.00 0.00 C ATOM 188 CZ PHE A 11 -1.335 2.019 -6.022 1.00 0.00 C ATOM 0 H PHE A 11 -4.405 -1.332 -1.181 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.838 -1.705 -2.480 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.920 -1.300 -3.715 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.290 0.120 -2.757 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.587 -1.222 -5.012 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.699 2.237 -3.584 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.360 0.198 -6.632 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.472 3.655 -5.205 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.799 2.638 -6.726 1.00 0.00 H new ATOM 198 N PHE A 12 -2.233 1.111 -0.822 1.00 0.00 N ATOM 199 CA PHE A 12 -1.446 2.255 -0.260 1.00 0.00 C ATOM 200 C PHE A 12 -0.304 1.723 0.613 1.00 0.00 C ATOM 201 O PHE A 12 0.808 2.213 0.562 1.00 0.00 O ATOM 202 CB PHE A 12 -2.443 3.057 0.585 1.00 0.00 C ATOM 203 CG PHE A 12 -3.011 4.192 -0.238 1.00 0.00 C ATOM 204 CD1 PHE A 12 -3.731 3.920 -1.408 1.00 0.00 C ATOM 205 CD2 PHE A 12 -2.818 5.516 0.172 1.00 0.00 C ATOM 206 CE1 PHE A 12 -4.256 4.971 -2.168 1.00 0.00 C ATOM 207 CE2 PHE A 12 -3.343 6.568 -0.588 1.00 0.00 C ATOM 208 CZ PHE A 12 -4.063 6.295 -1.758 1.00 0.00 C ATOM 0 H PHE A 12 -3.222 1.104 -0.571 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.996 2.870 -1.040 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.247 2.407 0.930 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.948 3.451 1.473 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.881 2.898 -1.724 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.264 5.726 1.075 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.810 4.760 -3.071 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.193 7.590 -0.272 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.469 7.106 -2.344 1.00 0.00 H new ATOM 218 N LEU A 13 -0.573 0.711 1.404 1.00 0.00 N ATOM 219 CA LEU A 13 0.494 0.125 2.274 1.00 0.00 C ATOM 220 C LEU A 13 1.560 -0.559 1.407 1.00 0.00 C ATOM 221 O LEU A 13 2.738 -0.500 1.700 1.00 0.00 O ATOM 222 CB LEU A 13 -0.227 -0.901 3.156 1.00 0.00 C ATOM 223 CG LEU A 13 0.583 -1.141 4.434 1.00 0.00 C ATOM 224 CD1 LEU A 13 -0.349 -1.633 5.543 1.00 0.00 C ATOM 225 CD2 LEU A 13 1.660 -2.199 4.168 1.00 0.00 C ATOM 0 H LEU A 13 -1.487 0.266 1.484 1.00 0.00 H new ATOM 0 HA LEU A 13 1.005 0.881 2.871 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.225 -0.541 3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.354 -1.837 2.613 1.00 0.00 H new ATOM 0 HG LEU A 13 1.057 -0.209 4.742 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.227 -1.804 6.453 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.115 -0.882 5.734 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.823 -2.564 5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.236 -2.369 5.078 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.186 -3.131 3.859 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.325 -1.851 3.378 1.00 0.00 H new ATOM 237 N LEU A 14 1.151 -1.198 0.337 1.00 0.00 N ATOM 238 CA LEU A 14 2.137 -1.880 -0.562 1.00 0.00 C ATOM 239 C LEU A 14 3.061 -0.846 -1.221 1.00 0.00 C ATOM 240 O LEU A 14 4.224 -1.107 -1.462 1.00 0.00 O ATOM 241 CB LEU A 14 1.286 -2.600 -1.620 1.00 0.00 C ATOM 242 CG LEU A 14 1.830 -4.014 -1.870 1.00 0.00 C ATOM 243 CD1 LEU A 14 3.292 -3.943 -2.316 1.00 0.00 C ATOM 244 CD2 LEU A 14 1.729 -4.841 -0.583 1.00 0.00 C ATOM 0 H LEU A 14 0.176 -1.277 0.047 1.00 0.00 H new ATOM 0 HA LEU A 14 2.778 -2.574 -0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.250 -2.655 -1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.292 -2.031 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 14 1.239 -4.486 -2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.668 -4.951 -2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.364 -3.364 -3.237 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.887 -3.463 -1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.116 -5.844 -0.764 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.313 -4.363 0.203 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.686 -4.905 -0.272 1.00 0.00 H new ATOM 256 N VAL A 15 2.549 0.324 -1.504 1.00 0.00 N ATOM 257 CA VAL A 15 3.392 1.384 -2.142 1.00 0.00 C ATOM 258 C VAL A 15 4.424 1.917 -1.137 1.00 0.00 C ATOM 259 O VAL A 15 5.603 1.978 -1.423 1.00 0.00 O ATOM 260 CB VAL A 15 2.409 2.490 -2.554 1.00 0.00 C ATOM 261 CG1 VAL A 15 3.182 3.680 -3.133 1.00 0.00 C ATOM 262 CG2 VAL A 15 1.445 1.954 -3.618 1.00 0.00 C ATOM 0 H VAL A 15 1.582 0.593 -1.321 1.00 0.00 H new ATOM 0 HA VAL A 15 3.952 1.006 -2.998 1.00 0.00 H new ATOM 0 HB VAL A 15 1.847 2.810 -1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.481 4.462 -3.424 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.868 4.069 -2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.747 3.356 -4.007 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.749 2.741 -3.908 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.011 1.630 -4.491 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.889 1.109 -3.212 1.00 0.00 H new ATOM 272 N PHE A 16 3.988 2.300 0.038 1.00 0.00 N ATOM 273 CA PHE A 16 4.946 2.829 1.061 1.00 0.00 C ATOM 274 C PHE A 16 5.797 1.690 1.643 1.00 0.00 C ATOM 275 O PHE A 16 6.974 1.858 1.903 1.00 0.00 O ATOM 276 CB PHE A 16 4.068 3.455 2.148 1.00 0.00 C ATOM 277 CG PHE A 16 4.843 4.533 2.869 1.00 0.00 C ATOM 278 CD1 PHE A 16 5.627 4.206 3.983 1.00 0.00 C ATOM 279 CD2 PHE A 16 4.779 5.860 2.424 1.00 0.00 C ATOM 280 CE1 PHE A 16 6.345 5.204 4.651 1.00 0.00 C ATOM 281 CE2 PHE A 16 5.498 6.858 3.093 1.00 0.00 C ATOM 282 CZ PHE A 16 6.280 6.530 4.207 1.00 0.00 C ATOM 0 H PHE A 16 3.012 2.270 0.334 1.00 0.00 H new ATOM 0 HA PHE A 16 5.641 3.552 0.633 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.167 3.877 1.703 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.746 2.690 2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.677 3.183 4.326 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.175 6.113 1.565 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.950 4.951 5.509 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.449 7.881 2.750 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.833 7.300 4.724 1.00 0.00 H new ATOM 292 N GLY A 17 5.208 0.534 1.849 1.00 0.00 N ATOM 293 CA GLY A 17 5.973 -0.620 2.414 1.00 0.00 C ATOM 294 C GLY A 17 7.084 -1.037 1.448 1.00 0.00 C ATOM 295 O GLY A 17 8.213 -1.244 1.851 1.00 0.00 O ATOM 0 H GLY A 17 4.227 0.342 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.402 -0.345 3.377 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.301 -1.460 2.592 1.00 0.00 H new ATOM 299 N GLU A 18 6.781 -1.157 0.177 1.00 0.00 N ATOM 300 CA GLU A 18 7.831 -1.559 -0.813 1.00 0.00 C ATOM 301 C GLU A 18 8.965 -0.529 -0.825 1.00 0.00 C ATOM 302 O GLU A 18 10.123 -0.876 -0.943 1.00 0.00 O ATOM 303 CB GLU A 18 7.122 -1.603 -2.171 1.00 0.00 C ATOM 304 CG GLU A 18 8.023 -2.293 -3.202 1.00 0.00 C ATOM 305 CD GLU A 18 7.342 -2.278 -4.574 1.00 0.00 C ATOM 306 OE1 GLU A 18 7.456 -1.274 -5.259 1.00 0.00 O ATOM 307 OE2 GLU A 18 6.722 -3.273 -4.916 1.00 0.00 O ATOM 0 H GLU A 18 5.854 -0.994 -0.217 1.00 0.00 H new ATOM 0 HA GLU A 18 8.278 -2.522 -0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.178 -2.140 -2.082 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.884 -0.592 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.985 -1.784 -3.257 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.223 -3.320 -2.896 1.00 0.00 H new ATOM 314 N ASN A 19 8.639 0.730 -0.690 1.00 0.00 N ATOM 315 CA ASN A 19 9.696 1.788 -0.679 1.00 0.00 C ATOM 316 C ASN A 19 10.621 1.600 0.529 1.00 0.00 C ATOM 317 O ASN A 19 11.799 1.885 0.466 1.00 0.00 O ATOM 318 CB ASN A 19 8.944 3.118 -0.581 1.00 0.00 C ATOM 319 CG ASN A 19 8.680 3.658 -1.988 1.00 0.00 C ATOM 320 OD1 ASN A 19 9.483 4.393 -2.527 1.00 0.00 O ATOM 321 ND2 ASN A 19 7.584 3.323 -2.610 1.00 0.00 N ATOM 0 H ASN A 19 7.684 1.073 -0.587 1.00 0.00 H new ATOM 0 HA ASN A 19 10.323 1.747 -1.570 1.00 0.00 H new ATOM 0 HB2 ASN A 19 8.002 2.977 -0.051 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.528 3.837 -0.007 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.401 3.678 -3.549 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.909 2.706 -2.158 1.00 0.00 H new ATOM 328 N GLY A 20 10.093 1.111 1.621 1.00 0.00 N ATOM 329 CA GLY A 20 10.931 0.887 2.835 1.00 0.00 C ATOM 330 C GLY A 20 11.631 -0.473 2.730 1.00 0.00 C ATOM 331 O GLY A 20 12.791 -0.608 3.075 1.00 0.00 O ATOM 0 H GLY A 20 9.111 0.856 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.670 1.682 2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.310 0.920 3.730 1.00 0.00 H new ATOM 335 N VAL A 21 10.937 -1.481 2.253 1.00 0.00 N ATOM 336 CA VAL A 21 11.564 -2.837 2.123 1.00 0.00 C ATOM 337 C VAL A 21 12.687 -2.813 1.077 1.00 0.00 C ATOM 338 O VAL A 21 13.652 -3.546 1.180 1.00 0.00 O ATOM 339 CB VAL A 21 10.427 -3.769 1.682 1.00 0.00 C ATOM 340 CG1 VAL A 21 10.996 -5.137 1.297 1.00 0.00 C ATOM 341 CG2 VAL A 21 9.433 -3.944 2.835 1.00 0.00 C ATOM 0 H VAL A 21 9.965 -1.423 1.949 1.00 0.00 H new ATOM 0 HA VAL A 21 12.017 -3.168 3.058 1.00 0.00 H new ATOM 0 HB VAL A 21 9.921 -3.332 0.821 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.184 -5.794 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 21 11.703 -5.019 0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.506 -5.574 2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.625 -4.606 2.522 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.945 -4.377 3.694 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.020 -2.973 3.110 1.00 0.00 H new ATOM 351 N PHE A 22 12.574 -1.973 0.080 1.00 0.00 N ATOM 352 CA PHE A 22 13.640 -1.897 -0.971 1.00 0.00 C ATOM 353 C PHE A 22 14.826 -1.040 -0.499 1.00 0.00 C ATOM 354 O PHE A 22 15.773 -0.830 -1.234 1.00 0.00 O ATOM 355 CB PHE A 22 12.963 -1.253 -2.186 1.00 0.00 C ATOM 356 CG PHE A 22 12.356 -2.327 -3.061 1.00 0.00 C ATOM 357 CD1 PHE A 22 11.327 -3.139 -2.567 1.00 0.00 C ATOM 358 CD2 PHE A 22 12.821 -2.507 -4.369 1.00 0.00 C ATOM 359 CE1 PHE A 22 10.765 -4.130 -3.379 1.00 0.00 C ATOM 360 CE2 PHE A 22 12.259 -3.499 -5.182 1.00 0.00 C ATOM 361 CZ PHE A 22 11.231 -4.310 -4.686 1.00 0.00 C ATOM 0 H PHE A 22 11.790 -1.335 -0.054 1.00 0.00 H new ATOM 0 HA PHE A 22 14.046 -2.882 -1.200 1.00 0.00 H new ATOM 0 HB2 PHE A 22 12.190 -0.558 -1.858 1.00 0.00 H new ATOM 0 HB3 PHE A 22 13.690 -0.675 -2.756 1.00 0.00 H new ATOM 0 HD1 PHE A 22 10.967 -3.000 -1.558 1.00 0.00 H new ATOM 0 HD2 PHE A 22 13.613 -1.881 -4.751 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.972 -4.756 -2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 22 12.618 -3.638 -6.191 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.797 -5.075 -5.313 1.00 0.00 H new ATOM 371 N PHE A 23 14.791 -0.549 0.718 1.00 0.00 N ATOM 372 CA PHE A 23 15.920 0.284 1.233 1.00 0.00 C ATOM 373 C PHE A 23 16.629 -0.445 2.385 1.00 0.00 C ATOM 374 O PHE A 23 17.113 0.171 3.319 1.00 0.00 O ATOM 375 CB PHE A 23 15.262 1.578 1.727 1.00 0.00 C ATOM 376 CG PHE A 23 15.287 2.614 0.626 1.00 0.00 C ATOM 377 CD1 PHE A 23 14.540 2.416 -0.542 1.00 0.00 C ATOM 378 CD2 PHE A 23 16.056 3.774 0.776 1.00 0.00 C ATOM 379 CE1 PHE A 23 14.564 3.376 -1.560 1.00 0.00 C ATOM 380 CE2 PHE A 23 16.079 4.734 -0.242 1.00 0.00 C ATOM 381 CZ PHE A 23 15.334 4.535 -1.410 1.00 0.00 C ATOM 0 H PHE A 23 14.026 -0.691 1.377 1.00 0.00 H new ATOM 0 HA PHE A 23 16.676 0.480 0.473 1.00 0.00 H new ATOM 0 HB2 PHE A 23 14.234 1.382 2.032 1.00 0.00 H new ATOM 0 HB3 PHE A 23 15.788 1.953 2.605 1.00 0.00 H new ATOM 0 HD1 PHE A 23 13.945 1.522 -0.657 1.00 0.00 H new ATOM 0 HD2 PHE A 23 16.631 3.928 1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 23 13.989 3.223 -2.461 1.00 0.00 H new ATOM 0 HE2 PHE A 23 16.672 5.629 -0.126 1.00 0.00 H new ATOM 0 HZ PHE A 23 15.353 5.276 -2.196 1.00 0.00 H new ATOM 391 N TYR A 24 16.693 -1.755 2.325 1.00 0.00 N ATOM 392 CA TYR A 24 17.365 -2.532 3.409 1.00 0.00 C ATOM 393 C TYR A 24 17.900 -3.860 2.855 1.00 0.00 C ATOM 394 O TYR A 24 17.556 -4.929 3.325 1.00 0.00 O ATOM 395 CB TYR A 24 16.272 -2.777 4.453 1.00 0.00 C ATOM 396 CG TYR A 24 16.852 -2.617 5.839 1.00 0.00 C ATOM 397 CD1 TYR A 24 17.749 -3.570 6.335 1.00 0.00 C ATOM 398 CD2 TYR A 24 16.492 -1.516 6.626 1.00 0.00 C ATOM 399 CE1 TYR A 24 18.287 -3.422 7.619 1.00 0.00 C ATOM 400 CE2 TYR A 24 17.031 -1.368 7.908 1.00 0.00 C ATOM 401 CZ TYR A 24 17.929 -2.321 8.405 1.00 0.00 C ATOM 402 OH TYR A 24 18.460 -2.173 9.670 1.00 0.00 O ATOM 0 H TYR A 24 16.306 -2.319 1.568 1.00 0.00 H new ATOM 0 HA TYR A 24 18.219 -2.003 3.833 1.00 0.00 H new ATOM 0 HB2 TYR A 24 15.452 -2.074 4.308 1.00 0.00 H new ATOM 0 HB3 TYR A 24 15.859 -3.779 4.334 1.00 0.00 H new ATOM 0 HD1 TYR A 24 18.026 -4.419 5.728 1.00 0.00 H new ATOM 0 HD2 TYR A 24 15.799 -0.782 6.243 1.00 0.00 H new ATOM 0 HE1 TYR A 24 18.978 -4.158 8.003 1.00 0.00 H new ATOM 0 HE2 TYR A 24 16.755 -0.519 8.515 1.00 0.00 H new ATOM 0 HH TYR A 24 18.108 -1.355 10.079 1.00 0.00 H new ATOM 412 N LYS A 25 18.743 -3.793 1.857 1.00 0.00 N ATOM 413 CA LYS A 25 19.313 -5.041 1.259 1.00 0.00 C ATOM 414 C LYS A 25 20.825 -4.891 1.046 1.00 0.00 C ATOM 415 O LYS A 25 21.543 -5.816 1.385 1.00 0.00 O ATOM 416 CB LYS A 25 18.591 -5.206 -0.083 1.00 0.00 C ATOM 417 CG LYS A 25 18.666 -6.671 -0.525 1.00 0.00 C ATOM 418 CD LYS A 25 18.130 -6.804 -1.952 1.00 0.00 C ATOM 419 CE LYS A 25 19.301 -6.894 -2.936 1.00 0.00 C ATOM 420 NZ LYS A 25 18.695 -7.334 -4.226 1.00 0.00 N ATOM 421 OXT LYS A 25 21.238 -3.855 0.547 1.00 0.00 O ATOM 0 H LYS A 25 19.063 -2.925 1.428 1.00 0.00 H new ATOM 0 HA LYS A 25 19.173 -5.907 1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.550 -4.896 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.048 -4.564 -0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.696 -7.023 -0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.084 -7.296 0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.504 -7.692 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.502 -5.947 -2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.800 -5.931 -3.044 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.052 -7.605 -2.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.439 -7.417 -4.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.234 -8.257 -4.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.990 -6.635 -4.535 1.00 0.00 H new TER 435 LYS A 25