USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.616 5.294 -8.946 1.00 0.00 N ATOM 2 CA SER A 1 6.611 4.623 -10.235 1.00 0.00 C ATOM 3 C SER A 1 7.822 5.065 -11.060 1.00 0.00 C ATOM 4 O SER A 1 7.672 5.732 -12.082 1.00 0.00 O ATOM 5 CB SER A 1 5.317 4.907 -11.000 1.00 0.00 C ATOM 6 OG SER A 1 4.203 4.221 -10.436 1.00 0.00 O ATOM 0 H1 SER A 1 5.790 4.988 -8.392 1.00 0.00 H new ATOM 0 H2 SER A 1 7.487 5.052 -8.432 1.00 0.00 H new ATOM 0 H3 SER A 1 6.574 6.323 -9.090 1.00 0.00 H new ATOM 0 HA SER A 1 6.670 3.549 -10.060 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.122 5.979 -10.997 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.438 4.608 -12.041 1.00 0.00 H new ATOM 0 HG SER A 1 3.396 4.429 -10.951 1.00 0.00 H new ATOM 12 N LEU A 2 8.996 4.676 -10.583 1.00 0.00 N ATOM 13 CA LEU A 2 10.232 5.024 -11.263 1.00 0.00 C ATOM 14 C LEU A 2 11.254 3.904 -11.059 1.00 0.00 C ATOM 15 O LEU A 2 11.625 3.216 -12.010 1.00 0.00 O ATOM 16 CB LEU A 2 10.726 6.397 -10.807 1.00 0.00 C ATOM 17 CG LEU A 2 10.674 6.663 -9.301 1.00 0.00 C ATOM 18 CD1 LEU A 2 12.076 6.625 -8.689 1.00 0.00 C ATOM 19 CD2 LEU A 2 9.952 7.978 -9.001 1.00 0.00 C ATOM 0 H LEU A 2 9.117 4.123 -9.734 1.00 0.00 H new ATOM 0 HA LEU A 2 10.064 5.112 -12.336 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.756 6.520 -11.142 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.133 7.160 -11.311 1.00 0.00 H new ATOM 0 HG LEU A 2 10.097 5.866 -8.833 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.011 6.817 -7.618 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.519 5.643 -8.855 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.698 7.388 -9.157 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.929 8.143 -7.924 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.480 8.801 -9.483 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.932 7.928 -9.382 1.00 0.00 H new ATOM 31 N LYS A 3 11.680 3.753 -9.813 1.00 0.00 N ATOM 32 CA LYS A 3 12.651 2.728 -9.472 1.00 0.00 C ATOM 33 C LYS A 3 12.948 2.792 -7.972 1.00 0.00 C ATOM 34 O LYS A 3 13.235 3.862 -7.438 1.00 0.00 O ATOM 35 CB LYS A 3 13.897 2.857 -10.352 1.00 0.00 C ATOM 36 CG LYS A 3 15.073 2.085 -9.752 1.00 0.00 C ATOM 37 CD LYS A 3 16.148 1.817 -10.807 1.00 0.00 C ATOM 38 CE LYS A 3 17.462 2.510 -10.439 1.00 0.00 C ATOM 39 NZ LYS A 3 18.144 1.781 -9.346 1.00 0.00 N ATOM 0 H LYS A 3 11.370 4.324 -9.027 1.00 0.00 H new ATOM 0 HA LYS A 3 12.246 1.737 -9.675 1.00 0.00 H new ATOM 0 HB2 LYS A 3 13.681 2.480 -11.352 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.164 3.908 -10.459 1.00 0.00 H new ATOM 0 HG2 LYS A 3 15.502 2.653 -8.926 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.720 1.140 -9.339 1.00 0.00 H new ATOM 0 HD2 LYS A 3 16.312 0.743 -10.899 1.00 0.00 H new ATOM 0 HD3 LYS A 3 15.805 2.172 -11.779 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.112 2.558 -11.313 1.00 0.00 H new ATOM 0 HE3 LYS A 3 17.265 3.537 -10.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.034 2.264 -9.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 17.529 1.757 -8.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.349 0.809 -9.653 1.00 0.00 H new ATOM 53 N GLY A 4 12.869 1.632 -7.337 1.00 0.00 N ATOM 54 CA GLY A 4 13.125 1.543 -5.909 1.00 0.00 C ATOM 55 C GLY A 4 12.968 0.104 -5.413 1.00 0.00 C ATOM 56 O GLY A 4 12.433 -0.128 -4.331 1.00 0.00 O ATOM 0 H GLY A 4 12.632 0.747 -7.784 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.133 1.898 -5.694 1.00 0.00 H new ATOM 0 HA3 GLY A 4 12.436 2.194 -5.371 1.00 0.00 H new ATOM 60 N PHE A 5 13.444 -0.825 -6.230 1.00 0.00 N ATOM 61 CA PHE A 5 13.363 -2.235 -5.888 1.00 0.00 C ATOM 62 C PHE A 5 11.914 -2.723 -5.913 1.00 0.00 C ATOM 63 O PHE A 5 11.567 -3.610 -6.690 1.00 0.00 O ATOM 64 CB PHE A 5 13.915 -2.383 -4.468 1.00 0.00 C ATOM 65 CG PHE A 5 14.923 -3.522 -4.308 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.249 -3.289 -4.505 1.00 0.00 C ATOM 67 CD2 PHE A 5 14.496 -4.768 -3.968 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.185 -4.345 -4.356 1.00 0.00 C ATOM 69 CE2 PHE A 5 15.432 -5.824 -3.820 1.00 0.00 C ATOM 70 CZ PHE A 5 16.757 -5.591 -4.018 1.00 0.00 C ATOM 0 H PHE A 5 13.887 -0.629 -7.128 1.00 0.00 H new ATOM 0 HA PHE A 5 13.929 -2.826 -6.608 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.390 -1.447 -4.175 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.084 -2.548 -3.782 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.589 -2.300 -4.775 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.444 -4.954 -3.811 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.238 -4.159 -4.511 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.092 -6.813 -3.550 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.469 -6.395 -3.907 1.00 0.00 H new ATOM 80 N ARG A 6 11.106 -2.121 -5.052 1.00 0.00 N ATOM 81 CA ARG A 6 9.701 -2.484 -4.966 1.00 0.00 C ATOM 82 C ARG A 6 9.124 -2.052 -3.616 1.00 0.00 C ATOM 83 O ARG A 6 7.923 -1.814 -3.498 1.00 0.00 O ATOM 84 CB ARG A 6 9.509 -3.992 -5.137 1.00 0.00 C ATOM 85 CG ARG A 6 8.933 -4.319 -6.516 1.00 0.00 C ATOM 86 CD ARG A 6 9.089 -5.807 -6.836 1.00 0.00 C ATOM 87 NE ARG A 6 9.952 -5.982 -8.025 1.00 0.00 N ATOM 88 CZ ARG A 6 9.910 -7.057 -8.840 1.00 0.00 C ATOM 89 NH1 ARG A 6 9.044 -8.065 -8.600 1.00 0.00 N ATOM 90 NH2 ARG A 6 10.728 -7.109 -9.875 1.00 0.00 N ATOM 0 H ARG A 6 11.397 -1.385 -4.408 1.00 0.00 H new ATOM 0 HA ARG A 6 9.176 -1.970 -5.771 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.464 -4.501 -5.008 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.841 -4.367 -4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.878 -4.045 -6.548 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.440 -3.725 -7.276 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.523 -6.327 -5.982 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.111 -6.253 -7.018 1.00 0.00 H new ATOM 0 HE ARG A 6 10.621 -5.243 -8.243 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.415 -8.017 -7.798 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.018 -8.874 -9.221 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.379 -6.344 -10.049 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.709 -7.915 -10.500 1.00 0.00 H new ATOM 103 N LEU A 7 10.006 -1.965 -2.632 1.00 0.00 N ATOM 104 CA LEU A 7 9.599 -1.567 -1.295 1.00 0.00 C ATOM 105 C LEU A 7 8.863 -0.229 -1.368 1.00 0.00 C ATOM 106 O LEU A 7 7.776 -0.082 -0.811 1.00 0.00 O ATOM 107 CB LEU A 7 10.802 -1.557 -0.349 1.00 0.00 C ATOM 108 CG LEU A 7 10.485 -1.674 1.142 1.00 0.00 C ATOM 109 CD1 LEU A 7 10.527 -3.134 1.598 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.413 -0.786 1.973 1.00 0.00 C ATOM 0 H LEU A 7 11.001 -2.163 -2.733 1.00 0.00 H new ATOM 0 HA LEU A 7 8.901 -2.293 -0.878 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.463 -2.379 -0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.358 -0.633 -0.510 1.00 0.00 H new ATOM 0 HG LEU A 7 9.469 -1.315 1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 7 10.298 -3.190 2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.791 -3.711 1.038 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.522 -3.543 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.165 -0.889 3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.447 -1.089 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.288 0.254 1.671 1.00 0.00 H new ATOM 122 N VAL A 8 9.484 0.715 -2.060 1.00 0.00 N ATOM 123 CA VAL A 8 8.902 2.038 -2.213 1.00 0.00 C ATOM 124 C VAL A 8 7.560 1.919 -2.939 1.00 0.00 C ATOM 125 O VAL A 8 6.736 2.830 -2.883 1.00 0.00 O ATOM 126 CB VAL A 8 9.887 2.965 -2.927 1.00 0.00 C ATOM 127 CG1 VAL A 8 9.299 4.367 -3.094 1.00 0.00 C ATOM 128 CG2 VAL A 8 11.226 3.016 -2.188 1.00 0.00 C ATOM 0 H VAL A 8 10.385 0.590 -2.521 1.00 0.00 H new ATOM 0 HA VAL A 8 8.707 2.484 -1.238 1.00 0.00 H new ATOM 0 HB VAL A 8 10.069 2.558 -3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.020 5.006 -3.604 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.384 4.310 -3.683 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.074 4.786 -2.113 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.908 3.682 -2.716 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.069 3.387 -1.175 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.656 2.015 -2.145 1.00 0.00 H new ATOM 138 N LEU A 9 7.383 0.785 -3.603 1.00 0.00 N ATOM 139 CA LEU A 9 6.154 0.535 -4.340 1.00 0.00 C ATOM 140 C LEU A 9 5.145 -0.155 -3.419 1.00 0.00 C ATOM 141 O LEU A 9 3.939 -0.075 -3.645 1.00 0.00 O ATOM 142 CB LEU A 9 6.449 -0.244 -5.623 1.00 0.00 C ATOM 143 CG LEU A 9 6.809 0.596 -6.850 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.680 -0.200 -7.823 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.552 1.147 -7.525 1.00 0.00 C ATOM 0 H LEU A 9 8.068 0.031 -3.646 1.00 0.00 H new ATOM 0 HA LEU A 9 5.703 1.474 -4.661 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.270 -0.933 -5.425 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.576 -0.850 -5.866 1.00 0.00 H new ATOM 0 HG LEU A 9 7.397 1.451 -6.518 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.921 0.420 -8.686 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.601 -0.502 -7.324 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.139 -1.087 -8.153 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.836 1.740 -8.394 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.917 0.320 -7.842 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.006 1.774 -6.820 1.00 0.00 H new ATOM 157 N PHE A 10 5.676 -0.816 -2.401 1.00 0.00 N ATOM 158 CA PHE A 10 4.837 -1.519 -1.445 1.00 0.00 C ATOM 159 C PHE A 10 4.253 -0.552 -0.414 1.00 0.00 C ATOM 160 O PHE A 10 3.228 -0.840 0.202 1.00 0.00 O ATOM 161 CB PHE A 10 5.729 -2.535 -0.729 1.00 0.00 C ATOM 162 CG PHE A 10 5.066 -3.896 -0.505 1.00 0.00 C ATOM 163 CD1 PHE A 10 5.167 -4.865 -1.453 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.376 -4.136 0.642 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.552 -6.128 -1.246 1.00 0.00 C ATOM 166 CE2 PHE A 10 3.761 -5.398 0.849 1.00 0.00 C ATOM 167 CZ PHE A 10 3.862 -6.368 -0.098 1.00 0.00 C ATOM 0 H PHE A 10 6.677 -0.880 -2.217 1.00 0.00 H new ATOM 0 HA PHE A 10 4.007 -2.001 -1.961 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.640 -2.677 -1.311 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.028 -2.125 0.236 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.715 -4.674 -2.364 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.296 -3.366 1.395 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.632 -6.898 -1.999 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.212 -5.588 1.760 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.395 -7.329 0.061 1.00 0.00 H new ATOM 177 N VAL A 11 4.932 0.576 -0.255 1.00 0.00 N ATOM 178 CA VAL A 11 4.493 1.585 0.692 1.00 0.00 C ATOM 179 C VAL A 11 3.306 2.350 0.102 1.00 0.00 C ATOM 180 O VAL A 11 2.316 2.593 0.792 1.00 0.00 O ATOM 181 CB VAL A 11 5.664 2.496 1.065 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.773 3.676 0.097 1.00 0.00 C ATOM 183 CG2 VAL A 11 5.542 2.982 2.511 1.00 0.00 C ATOM 0 H VAL A 11 5.782 0.812 -0.766 1.00 0.00 H new ATOM 0 HA VAL A 11 4.153 1.119 1.617 1.00 0.00 H new ATOM 0 HB VAL A 11 6.581 1.912 0.984 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.614 4.307 0.386 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.930 3.303 -0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.853 4.260 0.130 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.387 3.628 2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.613 3.540 2.630 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.539 2.125 3.184 1.00 0.00 H new ATOM 193 N LYS A 12 3.445 2.709 -1.165 1.00 0.00 N ATOM 194 CA LYS A 12 2.396 3.441 -1.855 1.00 0.00 C ATOM 195 C LYS A 12 1.202 2.513 -2.090 1.00 0.00 C ATOM 196 O LYS A 12 0.146 2.957 -2.536 1.00 0.00 O ATOM 197 CB LYS A 12 2.940 4.079 -3.134 1.00 0.00 C ATOM 198 CG LYS A 12 2.040 5.225 -3.601 1.00 0.00 C ATOM 199 CD LYS A 12 2.731 6.578 -3.408 1.00 0.00 C ATOM 200 CE LYS A 12 3.662 6.889 -4.582 1.00 0.00 C ATOM 201 NZ LYS A 12 4.990 7.320 -4.088 1.00 0.00 N ATOM 0 H LYS A 12 4.268 2.507 -1.732 1.00 0.00 H new ATOM 0 HA LYS A 12 2.041 4.268 -1.240 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.949 4.453 -2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.012 3.326 -3.918 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.787 5.088 -4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.104 5.208 -3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.981 7.364 -3.315 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.301 6.570 -2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.770 6.006 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.226 7.672 -5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.611 7.527 -4.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.883 8.175 -3.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.410 6.561 -3.515 1.00 0.00 H new ATOM 215 N ARG A 13 1.411 1.242 -1.780 1.00 0.00 N ATOM 216 CA ARG A 13 0.365 0.248 -1.952 1.00 0.00 C ATOM 217 C ARG A 13 -0.343 -0.013 -0.621 1.00 0.00 C ATOM 218 O ARG A 13 -1.486 -0.466 -0.601 1.00 0.00 O ATOM 219 CB ARG A 13 0.939 -1.068 -2.483 1.00 0.00 C ATOM 220 CG ARG A 13 0.594 -1.259 -3.961 1.00 0.00 C ATOM 221 CD ARG A 13 1.476 -0.378 -4.848 1.00 0.00 C ATOM 222 NE ARG A 13 0.743 -0.004 -6.079 1.00 0.00 N ATOM 223 CZ ARG A 13 0.468 -0.860 -7.085 1.00 0.00 C ATOM 224 NH1 ARG A 13 0.863 -2.149 -7.016 1.00 0.00 N ATOM 225 NH2 ARG A 13 -0.192 -0.418 -8.139 1.00 0.00 N ATOM 0 H ARG A 13 2.289 0.878 -1.411 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.349 0.639 -2.677 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.021 -1.075 -2.355 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.544 -1.902 -1.903 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.725 -2.305 -4.236 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.455 -1.015 -4.128 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.772 0.519 -4.304 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.391 -0.910 -5.107 1.00 0.00 H new ATOM 0 HE ARG A 13 0.426 0.961 -6.172 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.374 -2.483 -6.199 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.651 -2.789 -7.781 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.486 0.558 -8.184 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.408 -1.052 -8.908 1.00 0.00 H new ATOM 238 N TYR A 14 0.365 0.285 0.458 1.00 0.00 N ATOM 239 CA TYR A 14 -0.182 0.088 1.790 1.00 0.00 C ATOM 240 C TYR A 14 -1.116 1.237 2.174 1.00 0.00 C ATOM 241 O TYR A 14 -2.056 1.046 2.945 1.00 0.00 O ATOM 242 CB TYR A 14 1.017 0.081 2.742 1.00 0.00 C ATOM 243 CG TYR A 14 1.083 1.298 3.667 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.093 1.506 4.606 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.134 2.187 3.564 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.155 2.651 5.476 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.197 3.332 4.435 1.00 0.00 C ATOM 248 CZ TYR A 14 1.204 3.507 5.349 1.00 0.00 C ATOM 249 OH TYR A 14 1.263 4.589 6.171 1.00 0.00 O ATOM 0 H TYR A 14 1.313 0.661 0.437 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.757 -0.837 1.836 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.980 -0.823 3.350 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.934 0.033 2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.728 0.809 4.688 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.909 2.024 2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.614 2.826 6.213 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.013 4.036 4.365 1.00 0.00 H new ATOM 0 HH TYR A 14 2.067 5.111 5.968 1.00 0.00 H new ATOM 259 N VAL A 15 -0.826 2.405 1.619 1.00 0.00 N ATOM 260 CA VAL A 15 -1.628 3.584 1.894 1.00 0.00 C ATOM 261 C VAL A 15 -2.944 3.492 1.119 1.00 0.00 C ATOM 262 O VAL A 15 -3.931 4.126 1.487 1.00 0.00 O ATOM 263 CB VAL A 15 -0.830 4.848 1.568 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.363 6.050 2.351 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.663 4.638 1.834 1.00 0.00 C ATOM 0 H VAL A 15 -0.046 2.559 0.980 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.877 3.637 2.954 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.955 5.058 0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.778 6.935 2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.408 6.220 2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.283 5.852 3.420 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.207 5.551 1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.814 4.391 2.885 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.032 3.822 1.213 1.00 0.00 H new ATOM 275 N ARG A 16 -2.916 2.697 0.059 1.00 0.00 N ATOM 276 CA ARG A 16 -4.094 2.514 -0.771 1.00 0.00 C ATOM 277 C ARG A 16 -5.068 1.540 -0.102 1.00 0.00 C ATOM 278 O ARG A 16 -6.261 1.548 -0.400 1.00 0.00 O ATOM 279 CB ARG A 16 -3.716 1.978 -2.153 1.00 0.00 C ATOM 280 CG ARG A 16 -4.738 2.411 -3.207 1.00 0.00 C ATOM 281 CD ARG A 16 -4.057 3.153 -4.358 1.00 0.00 C ATOM 282 NE ARG A 16 -5.054 3.950 -5.107 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.881 4.381 -6.375 1.00 0.00 C ATOM 284 NH1 ARG A 16 -3.745 4.097 -7.046 1.00 0.00 N ATOM 285 NH2 ARG A 16 -5.839 5.087 -6.947 1.00 0.00 N ATOM 0 H ARG A 16 -2.095 2.172 -0.244 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.571 3.487 -0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.726 2.341 -2.430 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.659 0.890 -2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.261 1.536 -3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.489 3.055 -2.748 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.276 3.806 -3.969 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.573 2.440 -5.026 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.927 4.189 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.009 3.553 -6.596 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.622 4.426 -8.004 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.693 5.299 -6.432 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.725 5.420 -7.904 1.00 0.00 H new ATOM 298 N LYS A 17 -4.522 0.725 0.788 1.00 0.00 N ATOM 299 CA LYS A 17 -5.327 -0.252 1.501 1.00 0.00 C ATOM 300 C LYS A 17 -5.816 0.358 2.816 1.00 0.00 C ATOM 301 O LYS A 17 -6.819 -0.084 3.374 1.00 0.00 O ATOM 302 CB LYS A 17 -4.551 -1.558 1.679 1.00 0.00 C ATOM 303 CG LYS A 17 -5.424 -2.767 1.336 1.00 0.00 C ATOM 304 CD LYS A 17 -4.903 -3.485 0.090 1.00 0.00 C ATOM 305 CE LYS A 17 -4.225 -4.805 0.461 1.00 0.00 C ATOM 306 NZ LYS A 17 -2.870 -4.557 1.005 1.00 0.00 N ATOM 0 H LYS A 17 -3.532 0.721 1.032 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.213 -0.512 0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.668 -1.550 1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.200 -1.639 2.708 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.440 -3.459 2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.451 -2.443 1.170 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.728 -3.676 -0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.195 -2.843 -0.435 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.828 -5.336 1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.159 -5.446 -0.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.424 -5.463 1.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.293 -4.070 0.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.941 -3.963 1.856 1.00 0.00 H new ATOM 320 N MET A 18 -5.083 1.362 3.273 1.00 0.00 N ATOM 321 CA MET A 18 -5.429 2.037 4.513 1.00 0.00 C ATOM 322 C MET A 18 -6.742 2.809 4.369 1.00 0.00 C ATOM 323 O MET A 18 -7.563 2.821 5.284 1.00 0.00 O ATOM 324 CB MET A 18 -4.308 3.004 4.899 1.00 0.00 C ATOM 325 CG MET A 18 -4.585 3.651 6.257 1.00 0.00 C ATOM 326 SD MET A 18 -5.634 5.080 6.049 1.00 0.00 S ATOM 327 CE MET A 18 -6.533 5.031 7.591 1.00 0.00 C ATOM 0 H MET A 18 -4.251 1.725 2.807 1.00 0.00 H new ATOM 0 HA MET A 18 -5.555 1.284 5.291 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.358 2.470 4.934 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.211 3.777 4.137 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.064 2.931 6.921 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.647 3.944 6.728 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.238 5.861 7.628 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.077 4.089 7.665 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.833 5.113 8.423 1.00 0.00 H new ATOM 337 N ARG A 19 -6.900 3.435 3.211 1.00 0.00 N ATOM 338 CA ARG A 19 -8.099 4.207 2.936 1.00 0.00 C ATOM 339 C ARG A 19 -9.277 3.275 2.649 1.00 0.00 C ATOM 340 O ARG A 19 -9.853 3.313 1.563 1.00 0.00 O ATOM 341 CB ARG A 19 -7.891 5.138 1.739 1.00 0.00 C ATOM 342 CG ARG A 19 -7.456 6.532 2.198 1.00 0.00 C ATOM 343 CD ARG A 19 -5.950 6.725 2.010 1.00 0.00 C ATOM 344 NE ARG A 19 -5.687 7.495 0.774 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.754 8.840 0.692 1.00 0.00 C ATOM 346 NH1 ARG A 19 -6.076 9.578 1.776 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.501 9.425 -0.465 1.00 0.00 N ATOM 0 H ARG A 19 -6.217 3.423 2.453 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.315 4.809 3.818 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.136 4.718 1.074 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.815 5.212 1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.997 7.291 1.632 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.716 6.671 3.247 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.532 7.249 2.870 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.455 5.755 1.956 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.440 6.976 -0.069 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.271 9.119 2.666 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.124 10.594 1.705 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.259 8.861 -1.280 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.547 10.441 -0.544 1.00 0.00 H new ATOM 360 N LYS A 20 -9.600 2.459 3.642 1.00 0.00 N ATOM 361 CA LYS A 20 -10.699 1.518 3.509 1.00 0.00 C ATOM 362 C LYS A 20 -10.325 0.443 2.486 1.00 0.00 C ATOM 363 O LYS A 20 -9.886 -0.644 2.857 1.00 0.00 O ATOM 364 CB LYS A 20 -11.998 2.255 3.179 1.00 0.00 C ATOM 365 CG LYS A 20 -13.088 1.933 4.204 1.00 0.00 C ATOM 366 CD LYS A 20 -14.252 2.920 4.097 1.00 0.00 C ATOM 367 CE LYS A 20 -14.781 3.296 5.481 1.00 0.00 C ATOM 368 NZ LYS A 20 -15.693 4.459 5.390 1.00 0.00 N ATOM 0 H LYS A 20 -9.120 2.430 4.542 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.880 1.008 4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.816 3.330 3.162 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.337 1.973 2.182 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.452 0.918 4.046 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.668 1.968 5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.925 3.818 3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.054 2.479 3.505 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.307 2.447 5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.948 3.531 6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.043 4.701 6.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.180 5.272 4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -16.497 4.222 4.774 1.00 0.00 H new ATOM 382 N LEU A 21 -10.512 0.785 1.221 1.00 0.00 N ATOM 383 CA LEU A 21 -10.200 -0.137 0.142 1.00 0.00 C ATOM 384 C LEU A 21 -10.656 -1.545 0.533 1.00 0.00 C ATOM 385 O LEU A 21 -9.852 -2.358 0.984 1.00 0.00 O ATOM 386 CB LEU A 21 -8.717 -0.051 -0.223 1.00 0.00 C ATOM 387 CG LEU A 21 -8.388 -0.123 -1.716 1.00 0.00 C ATOM 388 CD1 LEU A 21 -8.840 -1.457 -2.313 1.00 0.00 C ATOM 389 CD2 LEU A 21 -8.981 1.072 -2.466 1.00 0.00 C ATOM 0 H LEU A 21 -10.876 1.688 0.918 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.744 0.136 -0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.320 0.884 0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.191 -0.860 0.284 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.305 -0.070 -1.831 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.594 -1.482 -3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.331 -2.275 -1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.917 -1.566 -2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.733 0.997 -3.525 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -10.064 1.075 -2.347 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.569 1.996 -2.062 1.00 0.00 H new ATOM 401 N LYS A 22 -11.945 -1.787 0.344 1.00 0.00 N ATOM 402 CA LYS A 22 -12.517 -3.082 0.670 1.00 0.00 C ATOM 403 C LYS A 22 -13.266 -3.625 -0.549 1.00 0.00 C ATOM 404 O LYS A 22 -13.680 -2.861 -1.419 1.00 0.00 O ATOM 405 CB LYS A 22 -13.381 -2.984 1.929 1.00 0.00 C ATOM 406 CG LYS A 22 -13.347 -4.293 2.720 1.00 0.00 C ATOM 407 CD LYS A 22 -14.733 -4.638 3.269 1.00 0.00 C ATOM 408 CE LYS A 22 -14.700 -4.777 4.793 1.00 0.00 C ATOM 409 NZ LYS A 22 -15.065 -3.497 5.438 1.00 0.00 N ATOM 0 H LYS A 22 -12.609 -1.109 -0.030 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.730 -3.798 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.025 -2.167 2.556 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.409 -2.749 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -12.995 -5.101 2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -12.637 -4.207 3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -15.444 -3.861 2.986 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -15.084 -5.569 2.823 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -15.391 -5.559 5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.704 -5.082 5.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -15.038 -3.609 6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.390 -2.759 5.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -16.024 -3.222 5.145 1.00 0.00 H new ATOM 423 N LEU A 23 -13.419 -4.941 -0.572 1.00 0.00 N ATOM 424 CA LEU A 23 -14.112 -5.595 -1.669 1.00 0.00 C ATOM 425 C LEU A 23 -14.990 -6.719 -1.114 1.00 0.00 C ATOM 426 O LEU A 23 -16.214 -6.600 -1.088 1.00 0.00 O ATOM 427 CB LEU A 23 -13.114 -6.062 -2.730 1.00 0.00 C ATOM 428 CG LEU A 23 -13.286 -5.456 -4.125 1.00 0.00 C ATOM 429 CD1 LEU A 23 -11.987 -4.805 -4.605 1.00 0.00 C ATOM 430 CD2 LEU A 23 -13.802 -6.502 -5.116 1.00 0.00 C ATOM 0 H LEU A 23 -13.075 -5.572 0.152 1.00 0.00 H new ATOM 0 HA LEU A 23 -14.774 -4.892 -2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -12.107 -5.835 -2.379 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -13.185 -7.146 -2.815 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.037 -4.669 -4.065 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.137 -4.382 -5.598 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -11.700 -4.013 -3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -11.197 -5.555 -4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -13.916 -6.046 -6.100 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -13.091 -7.326 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -14.767 -6.879 -4.777 1.00 0.00 H new TER 442 LEU A 23