USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 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+ -133:sc= -0.0558 (180deg=-1.02) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.207 4.002 -10.181 1.00 0.00 N ATOM 2 CA SER A 1 10.239 3.603 -11.187 1.00 0.00 C ATOM 3 C SER A 1 10.737 2.362 -11.930 1.00 0.00 C ATOM 4 O SER A 1 10.067 1.330 -11.943 1.00 0.00 O ATOM 5 CB SER A 1 9.969 4.740 -12.175 1.00 0.00 C ATOM 6 OG SER A 1 8.816 5.497 -11.815 1.00 0.00 O ATOM 0 H1 SER A 1 10.861 4.846 -9.681 1.00 0.00 H new ATOM 0 H2 SER A 1 11.340 3.227 -9.501 1.00 0.00 H new ATOM 0 H3 SER A 1 12.115 4.220 -10.640 1.00 0.00 H new ATOM 0 HA SER A 1 9.302 3.366 -10.683 1.00 0.00 H new ATOM 0 HB2 SER A 1 10.837 5.398 -12.216 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.834 4.327 -13.175 1.00 0.00 H new ATOM 0 HG SER A 1 8.678 6.214 -12.469 1.00 0.00 H new ATOM 12 N LEU A 2 11.910 2.502 -12.531 1.00 0.00 N ATOM 13 CA LEU A 2 12.506 1.406 -13.275 1.00 0.00 C ATOM 14 C LEU A 2 12.757 0.230 -12.328 1.00 0.00 C ATOM 15 O LEU A 2 12.477 0.320 -11.134 1.00 0.00 O ATOM 16 CB LEU A 2 13.760 1.879 -14.013 1.00 0.00 C ATOM 17 CG LEU A 2 13.591 2.164 -15.506 1.00 0.00 C ATOM 18 CD1 LEU A 2 13.173 0.903 -16.262 1.00 0.00 C ATOM 19 CD2 LEU A 2 12.616 3.321 -15.736 1.00 0.00 C ATOM 0 H LEU A 2 12.464 3.359 -12.517 1.00 0.00 H new ATOM 0 HA LEU A 2 11.823 1.054 -14.048 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.122 2.786 -13.529 1.00 0.00 H new ATOM 0 HB3 LEU A 2 14.535 1.122 -13.893 1.00 0.00 H new ATOM 0 HG LEU A 2 14.557 2.472 -15.906 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.060 1.134 -17.321 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.936 0.135 -16.138 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.224 0.540 -15.867 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.514 3.503 -16.806 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.643 3.066 -15.317 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.996 4.219 -15.250 1.00 0.00 H new ATOM 31 N LYS A 3 13.279 -0.846 -12.898 1.00 0.00 N ATOM 32 CA LYS A 3 13.569 -2.037 -12.119 1.00 0.00 C ATOM 33 C LYS A 3 14.676 -1.726 -11.111 1.00 0.00 C ATOM 34 O LYS A 3 15.367 -0.715 -11.234 1.00 0.00 O ATOM 35 CB LYS A 3 13.892 -3.215 -13.042 1.00 0.00 C ATOM 36 CG LYS A 3 12.719 -4.195 -13.112 1.00 0.00 C ATOM 37 CD LYS A 3 13.215 -5.632 -13.276 1.00 0.00 C ATOM 38 CE LYS A 3 12.579 -6.554 -12.233 1.00 0.00 C ATOM 39 NZ LYS A 3 13.559 -6.895 -11.177 1.00 0.00 N ATOM 0 H LYS A 3 13.508 -0.918 -13.889 1.00 0.00 H new ATOM 0 HA LYS A 3 12.692 -2.340 -11.547 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.122 -2.846 -14.041 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.781 -3.732 -12.680 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.119 -4.115 -12.206 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.071 -3.933 -13.948 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.977 -5.991 -14.277 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.300 -5.659 -13.177 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.711 -6.066 -11.789 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.221 -7.465 -12.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.112 -7.521 -10.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.375 -7.379 -11.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.880 -6.024 -10.707 1.00 0.00 H new ATOM 53 N GLY A 4 14.812 -2.614 -10.136 1.00 0.00 N ATOM 54 CA GLY A 4 15.825 -2.446 -9.108 1.00 0.00 C ATOM 55 C GLY A 4 15.275 -2.824 -7.730 1.00 0.00 C ATOM 56 O GLY A 4 15.865 -3.644 -7.027 1.00 0.00 O ATOM 0 H GLY A 4 14.238 -3.451 -10.037 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.691 -3.066 -9.341 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.168 -1.411 -9.096 1.00 0.00 H new ATOM 60 N PHE A 5 14.152 -2.211 -7.388 1.00 0.00 N ATOM 61 CA PHE A 5 13.516 -2.475 -6.108 1.00 0.00 C ATOM 62 C PHE A 5 12.029 -2.116 -6.150 1.00 0.00 C ATOM 63 O PHE A 5 11.614 -1.270 -6.941 1.00 0.00 O ATOM 64 CB PHE A 5 14.213 -1.591 -5.073 1.00 0.00 C ATOM 65 CG PHE A 5 15.726 -1.803 -4.989 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.558 -1.092 -5.796 1.00 0.00 C ATOM 67 CD2 PHE A 5 16.238 -2.705 -4.109 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.963 -1.290 -5.718 1.00 0.00 C ATOM 69 CE2 PHE A 5 17.642 -2.902 -4.031 1.00 0.00 C ATOM 70 CZ PHE A 5 18.475 -2.191 -4.838 1.00 0.00 C ATOM 0 H PHE A 5 13.666 -1.533 -7.974 1.00 0.00 H new ATOM 0 HA PHE A 5 13.599 -3.534 -5.862 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.016 -0.546 -5.312 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.775 -1.782 -4.093 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.151 -0.377 -6.496 1.00 0.00 H new ATOM 0 HD2 PHE A 5 15.577 -3.271 -3.470 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.624 -0.725 -6.358 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.049 -3.617 -3.331 1.00 0.00 H new ATOM 0 HZ PHE A 5 19.543 -2.342 -4.780 1.00 0.00 H new ATOM 80 N ARG A 6 11.270 -2.776 -5.289 1.00 0.00 N ATOM 81 CA ARG A 6 9.838 -2.537 -5.218 1.00 0.00 C ATOM 82 C ARG A 6 9.420 -2.236 -3.777 1.00 0.00 C ATOM 83 O ARG A 6 8.442 -2.793 -3.281 1.00 0.00 O ATOM 84 CB ARG A 6 9.052 -3.748 -5.727 1.00 0.00 C ATOM 85 CG ARG A 6 9.391 -5.001 -4.919 1.00 0.00 C ATOM 86 CD ARG A 6 8.193 -5.951 -4.850 1.00 0.00 C ATOM 87 NE ARG A 6 7.814 -6.186 -3.440 1.00 0.00 N ATOM 88 CZ ARG A 6 8.428 -7.074 -2.629 1.00 0.00 C ATOM 89 NH1 ARG A 6 9.459 -7.818 -3.083 1.00 0.00 N ATOM 90 NH2 ARG A 6 8.006 -7.203 -1.384 1.00 0.00 N ATOM 0 H ARG A 6 11.619 -3.476 -4.634 1.00 0.00 H new ATOM 0 HA ARG A 6 9.613 -1.679 -5.852 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.983 -3.546 -5.660 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.279 -3.917 -6.780 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.239 -5.513 -5.374 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.693 -4.717 -3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.350 -5.527 -5.396 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.441 -6.897 -5.331 1.00 0.00 H new ATOM 0 HE ARG A 6 7.040 -5.643 -3.056 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.780 -7.712 -4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.917 -8.486 -2.464 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.227 -6.636 -1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.459 -7.869 -0.758 1.00 0.00 H new ATOM 103 N LEU A 7 10.184 -1.356 -3.146 1.00 0.00 N ATOM 104 CA LEU A 7 9.906 -0.974 -1.772 1.00 0.00 C ATOM 105 C LEU A 7 8.976 0.242 -1.763 1.00 0.00 C ATOM 106 O LEU A 7 7.922 0.216 -1.130 1.00 0.00 O ATOM 107 CB LEU A 7 11.210 -0.756 -1.002 1.00 0.00 C ATOM 108 CG LEU A 7 11.740 -1.963 -0.225 1.00 0.00 C ATOM 109 CD1 LEU A 7 10.722 -2.435 0.815 1.00 0.00 C ATOM 110 CD2 LEU A 7 12.153 -3.089 -1.175 1.00 0.00 C ATOM 0 H LEU A 7 10.995 -0.897 -3.561 1.00 0.00 H new ATOM 0 HA LEU A 7 9.386 -1.778 -1.251 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.977 -0.438 -1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.062 0.066 -0.301 1.00 0.00 H new ATOM 0 HG LEU A 7 12.634 -1.655 0.316 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.123 -3.294 1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.520 -1.628 1.519 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.797 -2.720 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.526 -3.934 -0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.291 -3.404 -1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.937 -2.732 -1.843 1.00 0.00 H new ATOM 122 N VAL A 8 9.401 1.276 -2.472 1.00 0.00 N ATOM 123 CA VAL A 8 8.620 2.498 -2.555 1.00 0.00 C ATOM 124 C VAL A 8 7.258 2.187 -3.179 1.00 0.00 C ATOM 125 O VAL A 8 6.317 2.969 -3.048 1.00 0.00 O ATOM 126 CB VAL A 8 9.399 3.568 -3.323 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.506 4.764 -3.658 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.638 4.011 -2.542 1.00 0.00 C ATOM 0 H VAL A 8 10.277 1.293 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 8 8.437 2.901 -1.559 1.00 0.00 H new ATOM 0 HB VAL A 8 9.734 3.128 -4.262 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.085 5.509 -4.204 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.670 4.433 -4.273 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.126 5.204 -2.736 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.173 4.772 -3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.334 4.424 -1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.291 3.154 -2.379 1.00 0.00 H new ATOM 138 N LEU A 9 7.195 1.043 -3.845 1.00 0.00 N ATOM 139 CA LEU A 9 5.964 0.620 -4.489 1.00 0.00 C ATOM 140 C LEU A 9 5.108 -0.156 -3.486 1.00 0.00 C ATOM 141 O LEU A 9 3.892 -0.248 -3.643 1.00 0.00 O ATOM 142 CB LEU A 9 6.271 -0.163 -5.768 1.00 0.00 C ATOM 143 CG LEU A 9 6.450 0.673 -7.039 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.341 -0.051 -8.049 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.096 1.055 -7.639 1.00 0.00 C ATOM 0 H LEU A 9 7.977 0.397 -3.952 1.00 0.00 H new ATOM 0 HA LEU A 9 5.382 1.486 -4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.180 -0.742 -5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.464 -0.876 -5.936 1.00 0.00 H new ATOM 0 HG LEU A 9 6.956 1.600 -6.770 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.452 0.564 -8.942 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.321 -0.230 -7.607 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.886 -1.004 -8.319 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.252 1.648 -8.540 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.542 0.151 -7.891 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.528 1.639 -6.914 1.00 0.00 H new ATOM 157 N PHE A 10 5.777 -0.693 -2.476 1.00 0.00 N ATOM 158 CA PHE A 10 5.094 -1.456 -1.447 1.00 0.00 C ATOM 159 C PHE A 10 4.530 -0.535 -0.364 1.00 0.00 C ATOM 160 O PHE A 10 3.606 -0.909 0.357 1.00 0.00 O ATOM 161 CB PHE A 10 6.131 -2.388 -0.818 1.00 0.00 C ATOM 162 CG PHE A 10 5.599 -3.207 0.360 1.00 0.00 C ATOM 163 CD1 PHE A 10 5.625 -2.687 1.616 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.100 -4.455 0.151 1.00 0.00 C ATOM 165 CE1 PHE A 10 5.131 -3.447 2.710 1.00 0.00 C ATOM 166 CE2 PHE A 10 4.606 -5.214 1.244 1.00 0.00 C ATOM 167 CZ PHE A 10 4.632 -4.695 2.501 1.00 0.00 C ATOM 0 H PHE A 10 6.786 -0.614 -2.349 1.00 0.00 H new ATOM 0 HA PHE A 10 4.263 -2.009 -1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.503 -3.070 -1.583 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.980 -1.794 -0.480 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.021 -1.696 1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.080 -4.868 -0.847 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.152 -3.034 3.708 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.209 -6.205 1.077 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.257 -5.273 3.332 1.00 0.00 H new ATOM 177 N VAL A 11 5.112 0.653 -0.281 1.00 0.00 N ATOM 178 CA VAL A 11 4.680 1.632 0.703 1.00 0.00 C ATOM 179 C VAL A 11 3.433 2.352 0.186 1.00 0.00 C ATOM 180 O VAL A 11 2.592 2.788 0.971 1.00 0.00 O ATOM 181 CB VAL A 11 5.828 2.587 1.032 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.840 3.779 0.073 1.00 0.00 C ATOM 183 CG2 VAL A 11 5.754 3.054 2.486 1.00 0.00 C ATOM 0 H VAL A 11 5.879 0.960 -0.879 1.00 0.00 H new ATOM 0 HA VAL A 11 4.408 1.140 1.637 1.00 0.00 H new ATOM 0 HB VAL A 11 6.764 2.043 0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.666 4.443 0.328 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.964 3.422 -0.949 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.899 4.322 0.156 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.582 3.732 2.693 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.810 3.572 2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.817 2.191 3.149 1.00 0.00 H new ATOM 193 N LYS A 12 3.351 2.454 -1.133 1.00 0.00 N ATOM 194 CA LYS A 12 2.221 3.114 -1.765 1.00 0.00 C ATOM 195 C LYS A 12 1.076 2.111 -1.926 1.00 0.00 C ATOM 196 O LYS A 12 0.030 2.443 -2.480 1.00 0.00 O ATOM 197 CB LYS A 12 2.651 3.775 -3.075 1.00 0.00 C ATOM 198 CG LYS A 12 2.827 5.284 -2.897 1.00 0.00 C ATOM 199 CD LYS A 12 1.481 6.007 -2.989 1.00 0.00 C ATOM 200 CE LYS A 12 1.493 7.046 -4.112 1.00 0.00 C ATOM 201 NZ LYS A 12 0.112 7.449 -4.460 1.00 0.00 N ATOM 0 H LYS A 12 4.049 2.090 -1.781 1.00 0.00 H new ATOM 0 HA LYS A 12 1.850 3.923 -1.136 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.587 3.334 -3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.905 3.581 -3.846 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.289 5.489 -1.931 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.503 5.668 -3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.686 5.283 -3.167 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.260 6.495 -2.040 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.066 7.920 -3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.991 6.635 -4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.138 8.154 -5.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.423 6.616 -4.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.351 7.860 -3.624 1.00 0.00 H new ATOM 215 N ARG A 13 1.314 0.905 -1.434 1.00 0.00 N ATOM 216 CA ARG A 13 0.317 -0.148 -1.517 1.00 0.00 C ATOM 217 C ARG A 13 -0.485 -0.224 -0.217 1.00 0.00 C ATOM 218 O ARG A 13 -1.714 -0.255 -0.241 1.00 0.00 O ATOM 219 CB ARG A 13 0.970 -1.506 -1.786 1.00 0.00 C ATOM 220 CG ARG A 13 0.660 -1.992 -3.203 1.00 0.00 C ATOM 221 CD ARG A 13 1.275 -1.060 -4.249 1.00 0.00 C ATOM 222 NE ARG A 13 0.399 -0.986 -5.440 1.00 0.00 N ATOM 223 CZ ARG A 13 0.502 -0.042 -6.399 1.00 0.00 C ATOM 224 NH1 ARG A 13 1.448 0.918 -6.315 1.00 0.00 N ATOM 225 NH2 ARG A 13 -0.335 -0.072 -7.418 1.00 0.00 N ATOM 0 H ARG A 13 2.184 0.633 -0.976 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.350 0.092 -2.345 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.049 -1.428 -1.652 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.611 -2.236 -1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.047 -3.002 -3.338 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.419 -2.043 -3.346 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.412 -0.065 -3.826 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.262 -1.423 -4.536 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.329 -1.693 -5.542 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.091 0.933 -5.523 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.520 1.628 -7.044 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.046 -0.801 -7.472 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.271 0.634 -8.151 1.00 0.00 H new ATOM 238 N TYR A 14 0.243 -0.252 0.890 1.00 0.00 N ATOM 239 CA TYR A 14 -0.384 -0.324 2.198 1.00 0.00 C ATOM 240 C TYR A 14 -1.200 0.938 2.484 1.00 0.00 C ATOM 241 O TYR A 14 -2.165 0.898 3.247 1.00 0.00 O ATOM 242 CB TYR A 14 0.760 -0.417 3.210 1.00 0.00 C ATOM 243 CG TYR A 14 1.071 0.902 3.921 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.158 1.441 4.806 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.264 1.552 3.679 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.450 2.682 5.475 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.555 2.793 4.348 1.00 0.00 C ATOM 248 CZ TYR A 14 1.635 3.297 5.213 1.00 0.00 C ATOM 249 OH TYR A 14 1.912 4.468 5.845 1.00 0.00 O ATOM 0 H TYR A 14 1.263 -0.226 0.907 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.061 -1.177 2.253 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.510 -1.170 3.957 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.658 -0.762 2.697 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.775 0.932 4.996 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.979 1.130 2.988 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.255 3.115 6.169 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.484 3.313 4.167 1.00 0.00 H new ATOM 0 HH TYR A 14 2.793 4.792 5.562 1.00 0.00 H new ATOM 259 N VAL A 15 -0.784 2.029 1.857 1.00 0.00 N ATOM 260 CA VAL A 15 -1.465 3.301 2.035 1.00 0.00 C ATOM 261 C VAL A 15 -2.805 3.264 1.297 1.00 0.00 C ATOM 262 O VAL A 15 -3.851 3.532 1.887 1.00 0.00 O ATOM 263 CB VAL A 15 -0.560 4.446 1.577 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.751 4.459 2.365 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.296 4.369 0.072 1.00 0.00 C ATOM 0 H VAL A 15 0.016 2.058 1.225 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.680 3.477 3.089 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.079 5.383 1.778 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.375 5.283 2.019 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.537 4.587 3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.277 3.516 2.212 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.350 5.195 -0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.192 3.423 -0.164 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.241 4.434 -0.467 1.00 0.00 H new ATOM 275 N ARG A 16 -2.730 2.931 0.017 1.00 0.00 N ATOM 276 CA ARG A 16 -3.924 2.857 -0.808 1.00 0.00 C ATOM 277 C ARG A 16 -4.914 1.850 -0.218 1.00 0.00 C ATOM 278 O ARG A 16 -6.110 1.914 -0.498 1.00 0.00 O ATOM 279 CB ARG A 16 -3.579 2.443 -2.239 1.00 0.00 C ATOM 280 CG ARG A 16 -3.982 3.531 -3.237 1.00 0.00 C ATOM 281 CD ARG A 16 -3.775 3.059 -4.677 1.00 0.00 C ATOM 282 NE ARG A 16 -5.070 3.037 -5.393 1.00 0.00 N ATOM 283 CZ ARG A 16 -5.192 3.044 -6.738 1.00 0.00 C ATOM 284 NH1 ARG A 16 -4.096 3.073 -7.525 1.00 0.00 N ATOM 285 NH2 ARG A 16 -6.400 3.022 -7.271 1.00 0.00 N ATOM 0 H ARG A 16 -1.861 2.709 -0.469 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.376 3.849 -0.828 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.509 2.251 -2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.089 1.512 -2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.028 3.799 -3.085 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.393 4.430 -3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.078 3.722 -5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.330 2.064 -4.682 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.924 3.015 -4.836 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.167 3.090 -7.105 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.197 3.078 -8.540 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.223 3.000 -6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.510 3.027 -8.285 1.00 0.00 H new ATOM 298 N LYS A 17 -4.380 0.944 0.588 1.00 0.00 N ATOM 299 CA LYS A 17 -5.201 -0.074 1.220 1.00 0.00 C ATOM 300 C LYS A 17 -5.793 0.485 2.515 1.00 0.00 C ATOM 301 O LYS A 17 -6.816 -0.001 2.996 1.00 0.00 O ATOM 302 CB LYS A 17 -4.402 -1.363 1.415 1.00 0.00 C ATOM 303 CG LYS A 17 -4.699 -2.368 0.300 1.00 0.00 C ATOM 304 CD LYS A 17 -3.407 -2.973 -0.251 1.00 0.00 C ATOM 305 CE LYS A 17 -3.639 -4.401 -0.748 1.00 0.00 C ATOM 306 NZ LYS A 17 -2.733 -5.344 -0.055 1.00 0.00 N ATOM 0 H LYS A 17 -3.387 0.894 0.818 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.039 -0.341 0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.336 -1.135 1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.647 -1.804 2.381 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.342 -3.161 0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.245 -1.874 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.032 -2.356 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.642 -2.974 0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.676 -4.689 -0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.471 -4.450 -1.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.903 -6.309 -0.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.745 -5.077 -0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.913 -5.309 0.969 1.00 0.00 H new ATOM 320 N MET A 18 -5.125 1.501 3.043 1.00 0.00 N ATOM 321 CA MET A 18 -5.571 2.132 4.274 1.00 0.00 C ATOM 322 C MET A 18 -6.547 3.273 3.981 1.00 0.00 C ATOM 323 O MET A 18 -7.644 3.315 4.537 1.00 0.00 O ATOM 324 CB MET A 18 -4.363 2.674 5.037 1.00 0.00 C ATOM 325 CG MET A 18 -4.495 2.405 6.538 1.00 0.00 C ATOM 326 SD MET A 18 -4.137 3.891 7.459 1.00 0.00 S ATOM 327 CE MET A 18 -3.577 3.175 8.995 1.00 0.00 C ATOM 0 H MET A 18 -4.278 1.903 2.641 1.00 0.00 H new ATOM 0 HA MET A 18 -6.086 1.385 4.878 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.452 2.209 4.660 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.270 3.746 4.863 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.503 2.060 6.767 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.811 1.610 6.835 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.310 3.970 9.691 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.374 2.568 9.425 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.705 2.549 8.808 1.00 0.00 H new ATOM 337 N ARG A 19 -6.112 4.172 3.111 1.00 0.00 N ATOM 338 CA ARG A 19 -6.933 5.312 2.738 1.00 0.00 C ATOM 339 C ARG A 19 -8.168 4.846 1.966 1.00 0.00 C ATOM 340 O ARG A 19 -9.265 5.366 2.170 1.00 0.00 O ATOM 341 CB ARG A 19 -6.144 6.300 1.876 1.00 0.00 C ATOM 342 CG ARG A 19 -5.655 5.635 0.587 1.00 0.00 C ATOM 343 CD ARG A 19 -4.409 6.339 0.046 1.00 0.00 C ATOM 344 NE ARG A 19 -4.731 7.037 -1.219 1.00 0.00 N ATOM 345 CZ ARG A 19 -4.041 8.094 -1.698 1.00 0.00 C ATOM 346 NH1 ARG A 19 -2.981 8.583 -1.020 1.00 0.00 N ATOM 347 NH2 ARG A 19 -4.416 8.640 -2.839 1.00 0.00 N ATOM 0 H ARG A 19 -5.201 4.134 2.653 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.241 5.813 3.655 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.772 7.157 1.632 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.292 6.680 2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.430 4.586 0.777 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.446 5.661 -0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.037 7.053 0.781 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.615 5.612 -0.122 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.524 6.698 -1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.697 8.154 -0.140 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.465 9.382 -1.388 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.217 8.263 -3.346 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.905 9.439 -3.214 1.00 0.00 H new ATOM 360 N LYS A 20 -7.951 3.871 1.095 1.00 0.00 N ATOM 361 CA LYS A 20 -9.033 3.329 0.293 1.00 0.00 C ATOM 362 C LYS A 20 -9.715 2.195 1.061 1.00 0.00 C ATOM 363 O LYS A 20 -9.179 1.703 2.052 1.00 0.00 O ATOM 364 CB LYS A 20 -8.521 2.915 -1.089 1.00 0.00 C ATOM 365 CG LYS A 20 -9.536 3.267 -2.178 1.00 0.00 C ATOM 366 CD LYS A 20 -9.584 2.181 -3.254 1.00 0.00 C ATOM 367 CE LYS A 20 -8.716 2.562 -4.456 1.00 0.00 C ATOM 368 NZ LYS A 20 -9.055 1.720 -5.626 1.00 0.00 N ATOM 0 H LYS A 20 -7.041 3.443 0.928 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.790 4.092 0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.574 3.414 -1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.325 1.843 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.524 3.388 -1.734 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.271 4.222 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.239 1.235 -2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.614 2.030 -3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.865 3.613 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.662 2.440 -4.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.181 1.361 -6.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.643 0.919 -5.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.580 2.288 -6.322 1.00 0.00 H new ATOM 382 N LEU A 21 -10.886 1.814 0.573 1.00 0.00 N ATOM 383 CA LEU A 21 -11.647 0.746 1.202 1.00 0.00 C ATOM 384 C LEU A 21 -12.181 -0.197 0.123 1.00 0.00 C ATOM 385 O LEU A 21 -13.386 -0.424 0.034 1.00 0.00 O ATOM 386 CB LEU A 21 -12.736 1.326 2.107 1.00 0.00 C ATOM 387 CG LEU A 21 -13.523 2.507 1.537 1.00 0.00 C ATOM 388 CD1 LEU A 21 -12.665 3.774 1.505 1.00 0.00 C ATOM 389 CD2 LEU A 21 -14.098 2.170 0.159 1.00 0.00 C ATOM 0 H LEU A 21 -11.327 2.225 -0.250 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.005 0.153 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.440 0.530 2.351 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.274 1.641 3.043 1.00 0.00 H new ATOM 0 HG LEU A 21 -14.366 2.705 2.198 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -13.249 4.598 1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.346 4.023 2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.789 3.604 0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -14.653 3.027 -0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.285 1.930 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.767 1.313 0.243 1.00 0.00 H new ATOM 401 N LYS A 22 -11.258 -0.722 -0.669 1.00 0.00 N ATOM 402 CA LYS A 22 -11.621 -1.636 -1.739 1.00 0.00 C ATOM 403 C LYS A 22 -10.896 -2.968 -1.533 1.00 0.00 C ATOM 404 O LYS A 22 -9.952 -3.051 -0.750 1.00 0.00 O ATOM 405 CB LYS A 22 -11.357 -0.997 -3.103 1.00 0.00 C ATOM 406 CG LYS A 22 -12.597 -0.259 -3.612 1.00 0.00 C ATOM 407 CD LYS A 22 -13.368 -1.115 -4.619 1.00 0.00 C ATOM 408 CE LYS A 22 -13.840 -0.274 -5.807 1.00 0.00 C ATOM 409 NZ LYS A 22 -14.420 -1.139 -6.857 1.00 0.00 N ATOM 0 H LYS A 22 -10.259 -0.532 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.690 -1.847 -1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.521 -0.302 -3.027 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.068 -1.766 -3.819 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -13.245 -0.006 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -12.300 0.680 -4.079 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.733 -1.927 -4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -14.227 -1.573 -4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -14.582 0.451 -5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.002 0.292 -6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.735 -0.552 -7.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.701 -1.815 -7.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -15.232 -1.660 -6.468 1.00 0.00 H new ATOM 423 N LEU A 23 -11.365 -3.977 -2.252 1.00 0.00 N ATOM 424 CA LEU A 23 -10.774 -5.301 -2.158 1.00 0.00 C ATOM 425 C LEU A 23 -11.198 -6.131 -3.371 1.00 0.00 C ATOM 426 O LEU A 23 -10.395 -6.381 -4.269 1.00 0.00 O ATOM 427 CB LEU A 23 -11.121 -5.950 -0.817 1.00 0.00 C ATOM 428 CG LEU A 23 -12.613 -6.083 -0.503 1.00 0.00 C ATOM 429 CD1 LEU A 23 -12.911 -7.415 0.187 1.00 0.00 C ATOM 430 CD2 LEU A 23 -13.109 -4.889 0.316 1.00 0.00 C ATOM 0 H LEU A 23 -12.148 -3.904 -2.902 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.686 -5.235 -2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -10.674 -6.944 -0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -10.653 -5.369 -0.023 1.00 0.00 H new ATOM 0 HG LEU A 23 -13.162 -6.078 -1.444 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -13.978 -7.484 0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.617 -8.237 -0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -12.351 -7.475 1.120 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -14.172 -5.008 0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -12.557 -4.837 1.255 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -12.951 -3.970 -0.248 1.00 0.00 H new TER 442 LEU A 23