USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 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+ 165:sc= 0.00303 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.156) 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+ -160:sc= 0 (180deg=-0.081) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.122 6.635 -11.159 1.00 0.00 N ATOM 2 CA SER A 1 5.454 6.939 -10.667 1.00 0.00 C ATOM 3 C SER A 1 6.493 6.648 -11.752 1.00 0.00 C ATOM 4 O SER A 1 6.315 5.735 -12.557 1.00 0.00 O ATOM 5 CB SER A 1 5.770 6.139 -9.402 1.00 0.00 C ATOM 6 OG SER A 1 6.258 6.970 -8.352 1.00 0.00 O ATOM 0 H1 SER A 1 3.459 6.589 -10.359 1.00 0.00 H new ATOM 0 H2 SER A 1 3.817 7.379 -11.819 1.00 0.00 H new ATOM 0 H3 SER A 1 4.135 5.719 -11.652 1.00 0.00 H new ATOM 0 HA SER A 1 5.490 7.998 -10.413 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.871 5.621 -9.067 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.511 5.374 -9.633 1.00 0.00 H new ATOM 0 HG SER A 1 6.446 6.422 -7.562 1.00 0.00 H new ATOM 12 N LEU A 2 7.554 7.441 -11.739 1.00 0.00 N ATOM 13 CA LEU A 2 8.621 7.279 -12.713 1.00 0.00 C ATOM 14 C LEU A 2 9.604 6.219 -12.213 1.00 0.00 C ATOM 15 O LEU A 2 10.774 6.517 -11.972 1.00 0.00 O ATOM 16 CB LEU A 2 9.274 8.627 -13.020 1.00 0.00 C ATOM 17 CG LEU A 2 9.807 8.805 -14.443 1.00 0.00 C ATOM 18 CD1 LEU A 2 8.662 8.990 -15.440 1.00 0.00 C ATOM 19 CD2 LEU A 2 10.818 9.952 -14.511 1.00 0.00 C ATOM 0 H LEU A 2 7.698 8.197 -11.070 1.00 0.00 H new ATOM 0 HA LEU A 2 8.221 6.921 -13.662 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.546 9.414 -12.825 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.099 8.776 -12.323 1.00 0.00 H new ATOM 0 HG LEU A 2 10.334 7.894 -14.726 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.070 9.114 -16.443 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.015 8.113 -15.417 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.085 9.874 -15.171 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.181 10.057 -15.533 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.337 10.879 -14.200 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.657 9.738 -13.848 1.00 0.00 H new ATOM 31 N LYS A 3 9.095 5.004 -12.072 1.00 0.00 N ATOM 32 CA LYS A 3 9.914 3.898 -11.606 1.00 0.00 C ATOM 33 C LYS A 3 10.561 4.275 -10.271 1.00 0.00 C ATOM 34 O LYS A 3 10.384 5.392 -9.786 1.00 0.00 O ATOM 35 CB LYS A 3 10.922 3.487 -12.682 1.00 0.00 C ATOM 36 CG LYS A 3 10.629 2.075 -13.195 1.00 0.00 C ATOM 37 CD LYS A 3 11.361 1.809 -14.512 1.00 0.00 C ATOM 38 CE LYS A 3 12.718 1.149 -14.260 1.00 0.00 C ATOM 39 NZ LYS A 3 13.770 2.176 -14.088 1.00 0.00 N ATOM 0 H LYS A 3 8.125 4.761 -12.272 1.00 0.00 H new ATOM 0 HA LYS A 3 9.297 3.018 -11.425 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.884 4.194 -13.511 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.932 3.528 -12.274 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.936 1.342 -12.449 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.556 1.952 -13.340 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.752 1.166 -15.147 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.503 2.747 -15.050 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.664 0.522 -13.370 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.972 0.496 -15.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.525 2.020 -14.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.359 3.121 -14.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.167 2.109 -13.129 1.00 0.00 H new ATOM 53 N GLY A 4 11.296 3.323 -9.716 1.00 0.00 N ATOM 54 CA GLY A 4 11.968 3.541 -8.447 1.00 0.00 C ATOM 55 C GLY A 4 11.770 2.349 -7.509 1.00 0.00 C ATOM 56 O GLY A 4 11.048 2.447 -6.518 1.00 0.00 O ATOM 0 H GLY A 4 11.441 2.399 -10.122 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.033 3.701 -8.618 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.581 4.446 -7.978 1.00 0.00 H new ATOM 60 N PHE A 5 12.423 1.249 -7.855 1.00 0.00 N ATOM 61 CA PHE A 5 12.328 0.039 -7.057 1.00 0.00 C ATOM 62 C PHE A 5 10.867 -0.347 -6.818 1.00 0.00 C ATOM 63 O PHE A 5 9.956 0.337 -7.284 1.00 0.00 O ATOM 64 CB PHE A 5 12.990 0.338 -5.710 1.00 0.00 C ATOM 65 CG PHE A 5 14.221 -0.522 -5.417 1.00 0.00 C ATOM 66 CD1 PHE A 5 15.326 -0.417 -6.202 1.00 0.00 C ATOM 67 CD2 PHE A 5 14.210 -1.390 -4.371 1.00 0.00 C ATOM 68 CE1 PHE A 5 16.469 -1.215 -5.930 1.00 0.00 C ATOM 69 CE2 PHE A 5 15.352 -2.188 -4.098 1.00 0.00 C ATOM 70 CZ PHE A 5 16.457 -2.084 -4.884 1.00 0.00 C ATOM 0 H PHE A 5 13.020 1.171 -8.678 1.00 0.00 H new ATOM 0 HA PHE A 5 12.814 -0.787 -7.575 1.00 0.00 H new ATOM 0 HB2 PHE A 5 13.279 1.389 -5.684 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.258 0.189 -4.916 1.00 0.00 H new ATOM 0 HD1 PHE A 5 15.335 0.273 -7.033 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.332 -1.473 -3.747 1.00 0.00 H new ATOM 0 HE1 PHE A 5 17.347 -1.132 -6.553 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.343 -2.877 -3.267 1.00 0.00 H new ATOM 0 HZ PHE A 5 17.325 -2.692 -4.677 1.00 0.00 H new ATOM 80 N ARG A 6 10.688 -1.441 -6.094 1.00 0.00 N ATOM 81 CA ARG A 6 9.352 -1.926 -5.788 1.00 0.00 C ATOM 82 C ARG A 6 8.967 -1.552 -4.355 1.00 0.00 C ATOM 83 O ARG A 6 7.785 -1.502 -4.020 1.00 0.00 O ATOM 84 CB ARG A 6 9.268 -3.445 -5.952 1.00 0.00 C ATOM 85 CG ARG A 6 8.067 -3.836 -6.816 1.00 0.00 C ATOM 86 CD ARG A 6 8.023 -5.350 -7.040 1.00 0.00 C ATOM 87 NE ARG A 6 8.391 -5.665 -8.438 1.00 0.00 N ATOM 88 CZ ARG A 6 8.807 -6.881 -8.855 1.00 0.00 C ATOM 89 NH1 ARG A 6 8.908 -7.906 -7.983 1.00 0.00 N ATOM 90 NH2 ARG A 6 9.110 -7.051 -10.129 1.00 0.00 N ATOM 0 H ARG A 6 11.445 -2.006 -5.710 1.00 0.00 H new ATOM 0 HA ARG A 6 8.660 -1.457 -6.487 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.186 -3.817 -6.408 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.185 -3.916 -4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.146 -3.509 -6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.123 -3.324 -7.777 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.708 -5.848 -6.354 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.024 -5.729 -6.824 1.00 0.00 H new ATOM 0 HE ARG A 6 8.327 -4.918 -9.130 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.669 -7.766 -7.001 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.223 -8.821 -8.306 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.028 -6.271 -10.781 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.426 -7.962 -10.461 1.00 0.00 H new ATOM 103 N LEU A 7 9.988 -1.301 -3.549 1.00 0.00 N ATOM 104 CA LEU A 7 9.770 -0.933 -2.160 1.00 0.00 C ATOM 105 C LEU A 7 8.878 0.309 -2.098 1.00 0.00 C ATOM 106 O LEU A 7 7.940 0.364 -1.305 1.00 0.00 O ATOM 107 CB LEU A 7 11.107 -0.767 -1.434 1.00 0.00 C ATOM 108 CG LEU A 7 11.358 -1.718 -0.262 1.00 0.00 C ATOM 109 CD1 LEU A 7 12.855 -1.877 0.005 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.598 -1.263 0.986 1.00 0.00 C ATOM 0 H LEU A 7 10.967 -1.345 -3.831 1.00 0.00 H new ATOM 0 HA LEU A 7 9.244 -1.729 -1.634 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.910 -0.897 -2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.173 0.257 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 7 10.974 -2.701 -0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 7 13.005 -2.558 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.342 -2.281 -0.883 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.287 -0.906 0.245 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.794 -1.956 1.804 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.929 -0.264 1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.529 -1.244 0.774 1.00 0.00 H new ATOM 122 N VAL A 8 9.203 1.273 -2.946 1.00 0.00 N ATOM 123 CA VAL A 8 8.443 2.511 -2.999 1.00 0.00 C ATOM 124 C VAL A 8 7.011 2.206 -3.446 1.00 0.00 C ATOM 125 O VAL A 8 6.114 3.027 -3.267 1.00 0.00 O ATOM 126 CB VAL A 8 9.150 3.521 -3.904 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.274 4.754 -4.139 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.510 3.917 -3.326 1.00 0.00 C ATOM 0 H VAL A 8 9.982 1.222 -3.602 1.00 0.00 H new ATOM 0 HA VAL A 8 8.385 2.967 -2.010 1.00 0.00 H new ATOM 0 HB VAL A 8 9.322 3.043 -4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.800 5.456 -4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.341 4.452 -4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.056 5.233 -3.184 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.992 4.636 -3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.371 4.367 -2.343 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.138 3.031 -3.234 1.00 0.00 H new ATOM 138 N LEU A 9 6.844 1.024 -4.020 1.00 0.00 N ATOM 139 CA LEU A 9 5.536 0.601 -4.494 1.00 0.00 C ATOM 140 C LEU A 9 4.815 -0.158 -3.379 1.00 0.00 C ATOM 141 O LEU A 9 3.587 -0.224 -3.362 1.00 0.00 O ATOM 142 CB LEU A 9 5.671 -0.196 -5.794 1.00 0.00 C ATOM 143 CG LEU A 9 5.746 0.627 -7.081 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.204 -0.236 -8.258 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.415 1.325 -7.365 1.00 0.00 C ATOM 0 H LEU A 9 7.591 0.346 -4.168 1.00 0.00 H new ATOM 0 HA LEU A 9 4.921 1.467 -4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.568 -0.812 -5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.822 -0.876 -5.870 1.00 0.00 H new ATOM 0 HG LEU A 9 6.495 1.407 -6.944 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.249 0.374 -9.160 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.192 -0.645 -8.047 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.498 -1.053 -8.407 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.496 1.903 -8.286 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.628 0.578 -7.474 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.170 1.992 -6.538 1.00 0.00 H new ATOM 157 N PHE A 10 5.609 -0.710 -2.474 1.00 0.00 N ATOM 158 CA PHE A 10 5.061 -1.463 -1.358 1.00 0.00 C ATOM 159 C PHE A 10 4.554 -0.524 -0.261 1.00 0.00 C ATOM 160 O PHE A 10 3.717 -0.910 0.553 1.00 0.00 O ATOM 161 CB PHE A 10 6.196 -2.320 -0.795 1.00 0.00 C ATOM 162 CG PHE A 10 5.819 -3.786 -0.573 1.00 0.00 C ATOM 163 CD1 PHE A 10 5.317 -4.522 -1.601 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.984 -4.353 0.651 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.967 -5.882 -1.396 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.633 -5.714 0.858 1.00 0.00 C ATOM 167 CZ PHE A 10 5.133 -6.450 -0.171 1.00 0.00 C ATOM 0 H PHE A 10 6.627 -0.651 -2.490 1.00 0.00 H new ATOM 0 HA PHE A 10 4.222 -2.071 -1.696 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.045 -2.273 -1.477 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.524 -1.893 0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.185 -4.071 -2.573 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.382 -3.768 1.467 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.569 -6.466 -2.213 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.763 -6.164 1.831 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.868 -7.485 -0.015 1.00 0.00 H new ATOM 177 N VAL A 11 5.084 0.690 -0.274 1.00 0.00 N ATOM 178 CA VAL A 11 4.696 1.687 0.709 1.00 0.00 C ATOM 179 C VAL A 11 3.352 2.298 0.307 1.00 0.00 C ATOM 180 O VAL A 11 2.474 2.483 1.148 1.00 0.00 O ATOM 181 CB VAL A 11 5.805 2.730 0.861 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.624 3.873 -0.140 1.00 0.00 C ATOM 183 CG2 VAL A 11 5.864 3.261 2.295 1.00 0.00 C ATOM 0 H VAL A 11 5.779 1.006 -0.950 1.00 0.00 H new ATOM 0 HA VAL A 11 4.564 1.227 1.688 1.00 0.00 H new ATOM 0 HB VAL A 11 6.756 2.243 0.644 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.425 4.600 -0.011 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.655 3.476 -1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.663 4.358 0.031 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.660 4.001 2.377 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.911 3.724 2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 11 6.063 2.437 2.980 1.00 0.00 H new ATOM 193 N LYS A 12 3.233 2.593 -0.980 1.00 0.00 N ATOM 194 CA LYS A 12 2.011 3.179 -1.503 1.00 0.00 C ATOM 195 C LYS A 12 0.941 2.093 -1.624 1.00 0.00 C ATOM 196 O LYS A 12 -0.195 2.374 -2.004 1.00 0.00 O ATOM 197 CB LYS A 12 2.289 3.917 -2.814 1.00 0.00 C ATOM 198 CG LYS A 12 1.795 5.363 -2.744 1.00 0.00 C ATOM 199 CD LYS A 12 0.404 5.498 -3.367 1.00 0.00 C ATOM 200 CE LYS A 12 0.447 6.372 -4.622 1.00 0.00 C ATOM 201 NZ LYS A 12 0.315 7.801 -4.262 1.00 0.00 N ATOM 0 H LYS A 12 3.963 2.437 -1.675 1.00 0.00 H new ATOM 0 HA LYS A 12 1.625 3.932 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.359 3.904 -3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.797 3.400 -3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.765 5.691 -1.705 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.495 6.016 -3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.018 4.511 -3.620 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.283 5.932 -2.641 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.385 6.210 -5.154 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.357 6.086 -5.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.346 8.381 -5.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.591 7.954 -3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.097 8.074 -3.633 1.00 0.00 H new ATOM 215 N ARG A 13 1.341 0.873 -1.293 1.00 0.00 N ATOM 216 CA ARG A 13 0.430 -0.256 -1.360 1.00 0.00 C ATOM 217 C ARG A 13 -0.364 -0.376 -0.057 1.00 0.00 C ATOM 218 O ARG A 13 -1.572 -0.607 -0.081 1.00 0.00 O ATOM 219 CB ARG A 13 1.189 -1.563 -1.607 1.00 0.00 C ATOM 220 CG ARG A 13 0.979 -2.055 -3.040 1.00 0.00 C ATOM 221 CD ARG A 13 1.055 -0.895 -4.035 1.00 0.00 C ATOM 222 NE ARG A 13 1.969 -1.243 -5.147 1.00 0.00 N ATOM 223 CZ ARG A 13 1.889 -0.712 -6.386 1.00 0.00 C ATOM 224 NH1 ARG A 13 0.935 0.195 -6.683 1.00 0.00 N ATOM 225 NH2 ARG A 13 2.758 -1.095 -7.304 1.00 0.00 N ATOM 0 H ARG A 13 2.283 0.643 -0.978 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.253 -0.082 -2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.252 -1.411 -1.423 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.850 -2.324 -0.904 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.735 -2.800 -3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.009 -2.546 -3.121 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.062 -0.674 -4.425 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.407 0.005 -3.531 1.00 0.00 H new ATOM 0 HE ARG A 13 2.705 -1.926 -4.966 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.267 0.485 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.882 0.591 -7.622 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.475 -1.782 -7.072 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.712 -0.704 -8.245 1.00 0.00 H new ATOM 238 N TYR A 14 0.346 -0.214 1.049 1.00 0.00 N ATOM 239 CA TYR A 14 -0.277 -0.300 2.358 1.00 0.00 C ATOM 240 C TYR A 14 -1.001 1.002 2.709 1.00 0.00 C ATOM 241 O TYR A 14 -1.908 1.008 3.539 1.00 0.00 O ATOM 242 CB TYR A 14 0.863 -0.520 3.355 1.00 0.00 C ATOM 243 CG TYR A 14 1.328 0.757 4.060 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.502 1.380 4.974 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.572 1.284 3.783 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.940 2.580 5.638 1.00 0.00 C ATOM 247 CE2 TYR A 14 3.010 2.485 4.446 1.00 0.00 C ATOM 248 CZ TYR A 14 2.172 3.074 5.341 1.00 0.00 C ATOM 249 OH TYR A 14 2.584 4.208 5.967 1.00 0.00 O ATOM 0 H TYR A 14 1.348 -0.023 1.065 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.013 -1.104 2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.541 -1.241 4.106 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.710 -0.963 2.831 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.472 0.967 5.191 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.218 0.796 3.068 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.304 3.077 6.356 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.981 2.908 4.237 1.00 0.00 H new ATOM 0 HH TYR A 14 3.484 4.444 5.658 1.00 0.00 H new ATOM 259 N VAL A 15 -0.572 2.073 2.057 1.00 0.00 N ATOM 260 CA VAL A 15 -1.167 3.378 2.289 1.00 0.00 C ATOM 261 C VAL A 15 -2.367 3.559 1.358 1.00 0.00 C ATOM 262 O VAL A 15 -3.270 4.341 1.648 1.00 0.00 O ATOM 263 CB VAL A 15 -0.110 4.472 2.123 1.00 0.00 C ATOM 264 CG1 VAL A 15 -0.660 5.835 2.552 1.00 0.00 C ATOM 265 CG2 VAL A 15 1.163 4.126 2.898 1.00 0.00 C ATOM 0 H VAL A 15 0.180 2.063 1.368 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.535 3.454 3.312 1.00 0.00 H new ATOM 0 HB VAL A 15 0.147 4.532 1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.111 6.595 2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.524 6.088 1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.959 5.794 3.599 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.898 4.920 2.763 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.928 4.025 3.958 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.571 3.186 2.526 1.00 0.00 H new ATOM 275 N ARG A 16 -2.337 2.823 0.257 1.00 0.00 N ATOM 276 CA ARG A 16 -3.411 2.893 -0.720 1.00 0.00 C ATOM 277 C ARG A 16 -4.541 1.936 -0.334 1.00 0.00 C ATOM 278 O ARG A 16 -5.683 2.115 -0.757 1.00 0.00 O ATOM 279 CB ARG A 16 -2.906 2.537 -2.119 1.00 0.00 C ATOM 280 CG ARG A 16 -4.058 2.510 -3.127 1.00 0.00 C ATOM 281 CD ARG A 16 -3.571 2.056 -4.504 1.00 0.00 C ATOM 282 NE ARG A 16 -4.564 1.148 -5.119 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.596 -0.187 -4.918 1.00 0.00 C ATOM 284 NH1 ARG A 16 -3.688 -0.781 -4.116 1.00 0.00 N ATOM 285 NH2 ARG A 16 -5.529 -0.902 -5.518 1.00 0.00 N ATOM 0 H ARG A 16 -1.586 2.175 0.019 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.785 3.917 -0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.158 3.264 -2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.415 1.564 -2.096 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.839 1.837 -2.774 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.502 3.502 -3.203 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.412 2.922 -5.146 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.611 1.548 -4.410 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.269 1.556 -5.733 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.970 -0.221 -3.656 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.719 -1.790 -3.970 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.212 -0.445 -6.123 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.567 -1.911 -5.377 1.00 0.00 H new ATOM 298 N LYS A 17 -4.185 0.941 0.465 1.00 0.00 N ATOM 299 CA LYS A 17 -5.154 -0.044 0.911 1.00 0.00 C ATOM 300 C LYS A 17 -5.876 0.483 2.154 1.00 0.00 C ATOM 301 O LYS A 17 -6.975 0.036 2.475 1.00 0.00 O ATOM 302 CB LYS A 17 -4.482 -1.402 1.122 1.00 0.00 C ATOM 303 CG LYS A 17 -5.312 -2.527 0.499 1.00 0.00 C ATOM 304 CD LYS A 17 -4.612 -3.110 -0.730 1.00 0.00 C ATOM 305 CE LYS A 17 -5.451 -4.220 -1.365 1.00 0.00 C ATOM 306 NZ LYS A 17 -4.933 -4.558 -2.710 1.00 0.00 N ATOM 0 H LYS A 17 -3.238 0.796 0.815 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.912 -0.205 0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.486 -1.392 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.355 -1.587 2.189 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.476 -3.313 1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.293 -2.146 0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.435 -2.321 -1.460 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.637 -3.505 -0.444 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.434 -5.105 -0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.491 -3.901 -1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.514 -5.313 -3.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.972 -3.716 -3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.948 -4.883 -2.631 1.00 0.00 H new ATOM 320 N MET A 18 -5.227 1.428 2.818 1.00 0.00 N ATOM 321 CA MET A 18 -5.793 2.021 4.018 1.00 0.00 C ATOM 322 C MET A 18 -6.966 2.942 3.674 1.00 0.00 C ATOM 323 O MET A 18 -8.041 2.830 4.260 1.00 0.00 O ATOM 324 CB MET A 18 -4.713 2.822 4.750 1.00 0.00 C ATOM 325 CG MET A 18 -5.241 3.370 6.077 1.00 0.00 C ATOM 326 SD MET A 18 -4.596 2.407 7.435 1.00 0.00 S ATOM 327 CE MET A 18 -4.090 3.721 8.533 1.00 0.00 C ATOM 0 H MET A 18 -4.315 1.798 2.548 1.00 0.00 H new ATOM 0 HA MET A 18 -6.160 1.219 4.658 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.846 2.187 4.934 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.377 3.646 4.120 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.950 4.414 6.190 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.331 3.340 6.084 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.661 3.293 9.439 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.344 4.343 8.037 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.955 4.331 8.794 1.00 0.00 H new ATOM 337 N ARG A 19 -6.718 3.833 2.725 1.00 0.00 N ATOM 338 CA ARG A 19 -7.739 4.773 2.295 1.00 0.00 C ATOM 339 C ARG A 19 -9.074 4.051 2.096 1.00 0.00 C ATOM 340 O ARG A 19 -10.100 4.478 2.625 1.00 0.00 O ATOM 341 CB ARG A 19 -7.341 5.463 0.990 1.00 0.00 C ATOM 342 CG ARG A 19 -6.057 6.276 1.169 1.00 0.00 C ATOM 343 CD ARG A 19 -6.256 7.394 2.195 1.00 0.00 C ATOM 344 NE ARG A 19 -5.987 8.708 1.570 1.00 0.00 N ATOM 345 CZ ARG A 19 -6.083 9.888 2.218 1.00 0.00 C ATOM 346 NH1 ARG A 19 -6.443 9.928 3.519 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.820 11.002 1.562 1.00 0.00 N ATOM 0 H ARG A 19 -5.824 3.924 2.242 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.842 5.529 3.074 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.197 4.716 0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.147 6.118 0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.249 5.620 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.757 6.704 0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.275 7.367 2.581 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.589 7.243 3.044 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.712 8.723 0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.645 9.062 4.019 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.513 10.824 4.001 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.549 10.963 0.579 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.888 11.902 2.037 1.00 0.00 H new ATOM 360 N LYS A 20 -9.018 2.970 1.333 1.00 0.00 N ATOM 361 CA LYS A 20 -10.209 2.185 1.058 1.00 0.00 C ATOM 362 C LYS A 20 -9.842 0.700 1.034 1.00 0.00 C ATOM 363 O LYS A 20 -9.251 0.218 0.069 1.00 0.00 O ATOM 364 CB LYS A 20 -10.886 2.671 -0.226 1.00 0.00 C ATOM 365 CG LYS A 20 -12.401 2.769 -0.043 1.00 0.00 C ATOM 366 CD LYS A 20 -12.778 4.023 0.748 1.00 0.00 C ATOM 367 CE LYS A 20 -13.682 3.673 1.933 1.00 0.00 C ATOM 368 NZ LYS A 20 -15.061 3.400 1.469 1.00 0.00 N ATOM 0 H LYS A 20 -8.166 2.619 0.896 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.945 2.319 1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.486 3.646 -0.506 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.658 1.986 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.888 2.790 -1.018 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.766 1.883 0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.875 4.515 1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.288 4.730 0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.288 2.800 2.454 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.689 4.495 2.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.661 3.164 2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.440 4.243 0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.052 2.601 0.804 1.00 0.00 H new ATOM 382 N LEU A 21 -10.208 0.016 2.109 1.00 0.00 N ATOM 383 CA LEU A 21 -9.925 -1.404 2.223 1.00 0.00 C ATOM 384 C LEU A 21 -10.772 -2.173 1.208 1.00 0.00 C ATOM 385 O LEU A 21 -11.997 -2.200 1.311 1.00 0.00 O ATOM 386 CB LEU A 21 -10.119 -1.874 3.667 1.00 0.00 C ATOM 387 CG LEU A 21 -9.170 -2.974 4.147 1.00 0.00 C ATOM 388 CD1 LEU A 21 -9.349 -4.251 3.323 1.00 0.00 C ATOM 389 CD2 LEU A 21 -7.719 -2.489 4.144 1.00 0.00 C ATOM 0 H LEU A 21 -10.698 0.419 2.908 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.881 -1.604 1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.009 -1.013 4.326 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.143 -2.231 3.778 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.425 -3.217 5.178 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.663 -5.017 3.685 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.375 -4.607 3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.137 -4.040 2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.067 -3.291 4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.434 -2.200 3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.621 -1.630 4.808 1.00 0.00 H new ATOM 401 N LYS A 22 -10.085 -2.779 0.250 1.00 0.00 N ATOM 402 CA LYS A 22 -10.760 -3.546 -0.783 1.00 0.00 C ATOM 403 C LYS A 22 -11.604 -4.641 -0.130 1.00 0.00 C ATOM 404 O LYS A 22 -12.663 -4.362 0.432 1.00 0.00 O ATOM 405 CB LYS A 22 -9.749 -4.074 -1.804 1.00 0.00 C ATOM 406 CG LYS A 22 -9.402 -3.001 -2.838 1.00 0.00 C ATOM 407 CD LYS A 22 -8.183 -3.412 -3.666 1.00 0.00 C ATOM 408 CE LYS A 22 -8.541 -3.535 -5.148 1.00 0.00 C ATOM 409 NZ LYS A 22 -7.400 -4.080 -5.915 1.00 0.00 N ATOM 0 H LYS A 22 -9.069 -2.754 0.168 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.444 -2.910 -1.345 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.843 -4.396 -1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.159 -4.950 -2.307 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.255 -2.836 -3.497 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.202 -2.056 -2.333 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.389 -2.676 -3.540 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.796 -4.364 -3.302 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.409 -4.184 -5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.818 -2.558 -5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.516 -3.848 -6.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.515 -3.663 -5.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.366 -5.113 -5.799 1.00 0.00 H new ATOM 423 N LEU A 23 -11.105 -5.865 -0.225 1.00 0.00 N ATOM 424 CA LEU A 23 -11.801 -7.004 0.350 1.00 0.00 C ATOM 425 C LEU A 23 -10.806 -8.145 0.571 1.00 0.00 C ATOM 426 O LEU A 23 -11.170 -9.197 1.093 1.00 0.00 O ATOM 427 CB LEU A 23 -13.000 -7.393 -0.518 1.00 0.00 C ATOM 428 CG LEU A 23 -14.376 -6.996 0.022 1.00 0.00 C ATOM 429 CD1 LEU A 23 -15.264 -6.444 -1.094 1.00 0.00 C ATOM 430 CD2 LEU A 23 -15.036 -8.166 0.754 1.00 0.00 C ATOM 0 H LEU A 23 -10.227 -6.093 -0.692 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.213 -6.746 1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -12.873 -6.941 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -12.985 -8.474 -0.660 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.240 -6.196 0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -16.236 -6.170 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -14.793 -5.564 -1.532 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -15.397 -7.205 -1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -16.012 -7.857 1.128 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -15.159 -9.003 0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -14.408 -8.473 1.590 1.00 0.00 H new TER 442 LEU A 23