USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 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 160:sc= -0.0192 (180deg=-0.153) USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.019) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 15.990 6.309 -8.660 1.00 0.00 N ATOM 2 CA SER A 1 15.060 5.271 -8.251 1.00 0.00 C ATOM 3 C SER A 1 14.900 4.240 -9.370 1.00 0.00 C ATOM 4 O SER A 1 14.036 4.387 -10.234 1.00 0.00 O ATOM 5 CB SER A 1 13.700 5.865 -7.878 1.00 0.00 C ATOM 6 OG SER A 1 13.612 6.168 -6.489 1.00 0.00 O ATOM 0 H1 SER A 1 16.093 7.005 -7.894 1.00 0.00 H new ATOM 0 H2 SER A 1 16.916 5.883 -8.867 1.00 0.00 H new ATOM 0 H3 SER A 1 15.628 6.783 -9.512 1.00 0.00 H new ATOM 0 HA SER A 1 15.466 4.778 -7.367 1.00 0.00 H new ATOM 0 HB2 SER A 1 13.529 6.772 -8.458 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.912 5.162 -8.146 1.00 0.00 H new ATOM 0 HG SER A 1 12.730 6.547 -6.292 1.00 0.00 H new ATOM 12 N LEU A 2 15.744 3.222 -9.319 1.00 0.00 N ATOM 13 CA LEU A 2 15.708 2.168 -10.318 1.00 0.00 C ATOM 14 C LEU A 2 15.031 0.930 -9.724 1.00 0.00 C ATOM 15 O LEU A 2 13.991 0.492 -10.213 1.00 0.00 O ATOM 16 CB LEU A 2 17.112 1.898 -10.865 1.00 0.00 C ATOM 17 CG LEU A 2 17.216 0.814 -11.940 1.00 0.00 C ATOM 18 CD1 LEU A 2 16.510 1.247 -13.225 1.00 0.00 C ATOM 19 CD2 LEU A 2 18.676 0.429 -12.189 1.00 0.00 C ATOM 0 H LEU A 2 16.458 3.104 -8.601 1.00 0.00 H new ATOM 0 HA LEU A 2 15.111 2.478 -11.176 1.00 0.00 H new ATOM 0 HB2 LEU A 2 17.505 2.828 -11.276 1.00 0.00 H new ATOM 0 HB3 LEU A 2 17.757 1.619 -10.032 1.00 0.00 H new ATOM 0 HG LEU A 2 16.705 -0.078 -11.578 1.00 0.00 H new ATOM 0 HD11 LEU A 2 16.599 0.459 -13.972 1.00 0.00 H new ATOM 0 HD12 LEU A 2 15.456 1.432 -13.017 1.00 0.00 H new ATOM 0 HD13 LEU A 2 16.971 2.159 -13.604 1.00 0.00 H new ATOM 0 HD21 LEU A 2 18.723 -0.343 -12.957 1.00 0.00 H new ATOM 0 HD22 LEU A 2 19.232 1.306 -12.521 1.00 0.00 H new ATOM 0 HD23 LEU A 2 19.115 0.050 -11.266 1.00 0.00 H new ATOM 31 N LYS A 3 15.650 0.403 -8.677 1.00 0.00 N ATOM 32 CA LYS A 3 15.121 -0.774 -8.010 1.00 0.00 C ATOM 33 C LYS A 3 15.283 -0.615 -6.497 1.00 0.00 C ATOM 34 O LYS A 3 15.942 0.315 -6.035 1.00 0.00 O ATOM 35 CB LYS A 3 15.771 -2.043 -8.567 1.00 0.00 C ATOM 36 CG LYS A 3 17.209 -2.186 -8.070 1.00 0.00 C ATOM 37 CD LYS A 3 18.160 -1.301 -8.878 1.00 0.00 C ATOM 38 CE LYS A 3 18.810 -0.238 -7.989 1.00 0.00 C ATOM 39 NZ LYS A 3 20.162 -0.668 -7.570 1.00 0.00 N ATOM 0 H LYS A 3 16.513 0.770 -8.275 1.00 0.00 H new ATOM 0 HA LYS A 3 14.054 -0.876 -8.208 1.00 0.00 H new ATOM 0 HB2 LYS A 3 15.190 -2.915 -8.266 1.00 0.00 H new ATOM 0 HB3 LYS A 3 15.760 -2.013 -9.657 1.00 0.00 H new ATOM 0 HG2 LYS A 3 17.262 -1.914 -7.016 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.522 -3.227 -8.147 1.00 0.00 H new ATOM 0 HD2 LYS A 3 18.933 -1.917 -9.338 1.00 0.00 H new ATOM 0 HD3 LYS A 3 17.613 -0.818 -9.688 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.874 0.707 -8.529 1.00 0.00 H new ATOM 0 HE3 LYS A 3 18.190 -0.062 -7.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.588 0.065 -6.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.093 -1.558 -7.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 20.756 -0.814 -8.411 1.00 0.00 H new ATOM 53 N GLY A 4 14.670 -1.536 -5.768 1.00 0.00 N ATOM 54 CA GLY A 4 14.737 -1.509 -4.317 1.00 0.00 C ATOM 55 C GLY A 4 13.642 -2.382 -3.701 1.00 0.00 C ATOM 56 O GLY A 4 12.842 -1.906 -2.899 1.00 0.00 O ATOM 0 H GLY A 4 14.124 -2.306 -6.155 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.715 -1.860 -3.988 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.631 -0.483 -3.964 1.00 0.00 H new ATOM 60 N PHE A 5 13.642 -3.646 -4.101 1.00 0.00 N ATOM 61 CA PHE A 5 12.660 -4.590 -3.598 1.00 0.00 C ATOM 62 C PHE A 5 11.257 -3.977 -3.604 1.00 0.00 C ATOM 63 O PHE A 5 10.441 -4.279 -2.735 1.00 0.00 O ATOM 64 CB PHE A 5 13.053 -4.920 -2.157 1.00 0.00 C ATOM 65 CG PHE A 5 13.176 -6.418 -1.873 1.00 0.00 C ATOM 66 CD1 PHE A 5 14.191 -7.134 -2.427 1.00 0.00 C ATOM 67 CD2 PHE A 5 12.270 -7.034 -1.066 1.00 0.00 C ATOM 68 CE1 PHE A 5 14.304 -8.525 -2.164 1.00 0.00 C ATOM 69 CE2 PHE A 5 12.385 -8.425 -0.803 1.00 0.00 C ATOM 70 CZ PHE A 5 13.399 -9.141 -1.357 1.00 0.00 C ATOM 0 H PHE A 5 14.307 -4.037 -4.768 1.00 0.00 H new ATOM 0 HA PHE A 5 12.642 -5.479 -4.228 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.005 -4.439 -1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.312 -4.492 -1.482 1.00 0.00 H new ATOM 0 HD1 PHE A 5 14.911 -6.645 -3.067 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.464 -6.466 -0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 5 15.109 -9.094 -2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.666 -8.914 -0.162 1.00 0.00 H new ATOM 0 HZ PHE A 5 13.486 -10.199 -1.156 1.00 0.00 H new ATOM 80 N ARG A 6 11.022 -3.127 -4.593 1.00 0.00 N ATOM 81 CA ARG A 6 9.733 -2.470 -4.724 1.00 0.00 C ATOM 82 C ARG A 6 9.218 -2.035 -3.351 1.00 0.00 C ATOM 83 O ARG A 6 8.015 -2.064 -3.098 1.00 0.00 O ATOM 84 CB ARG A 6 8.706 -3.396 -5.377 1.00 0.00 C ATOM 85 CG ARG A 6 8.435 -4.619 -4.498 1.00 0.00 C ATOM 86 CD ARG A 6 7.296 -5.465 -5.073 1.00 0.00 C ATOM 87 NE ARG A 6 7.238 -6.772 -4.381 1.00 0.00 N ATOM 88 CZ ARG A 6 8.141 -7.761 -4.552 1.00 0.00 C ATOM 89 NH1 ARG A 6 9.182 -7.598 -5.395 1.00 0.00 N ATOM 90 NH2 ARG A 6 7.990 -8.888 -3.882 1.00 0.00 N ATOM 0 H ARG A 6 11.703 -2.878 -5.311 1.00 0.00 H new ATOM 0 HA ARG A 6 9.870 -1.595 -5.359 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.777 -2.852 -5.547 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.070 -3.718 -6.353 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.339 -5.223 -4.421 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.180 -4.297 -3.489 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.348 -4.940 -4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.448 -5.616 -6.142 1.00 0.00 H new ATOM 0 HE ARG A 6 6.467 -6.936 -3.734 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.291 -6.723 -5.908 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.860 -8.350 -5.519 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.200 -9.002 -3.247 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.663 -9.645 -4.000 1.00 0.00 H new ATOM 103 N LEU A 7 10.154 -1.642 -2.499 1.00 0.00 N ATOM 104 CA LEU A 7 9.810 -1.203 -1.158 1.00 0.00 C ATOM 105 C LEU A 7 8.920 0.039 -1.247 1.00 0.00 C ATOM 106 O LEU A 7 7.904 0.129 -0.559 1.00 0.00 O ATOM 107 CB LEU A 7 11.074 -0.994 -0.321 1.00 0.00 C ATOM 108 CG LEU A 7 11.167 -1.816 0.967 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.730 -3.212 0.686 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.978 -1.075 2.032 1.00 0.00 C ATOM 0 H LEU A 7 11.151 -1.619 -2.712 1.00 0.00 H new ATOM 0 HA LEU A 7 9.237 -1.972 -0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.940 -1.227 -0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.144 0.062 -0.061 1.00 0.00 H new ATOM 0 HG LEU A 7 10.160 -1.948 1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.786 -3.776 1.617 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.078 -3.733 -0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.727 -3.122 0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.029 -1.680 2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.986 -0.893 1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.497 -0.123 2.259 1.00 0.00 H new ATOM 122 N VAL A 8 9.333 0.966 -2.099 1.00 0.00 N ATOM 123 CA VAL A 8 8.587 2.197 -2.286 1.00 0.00 C ATOM 124 C VAL A 8 7.227 1.875 -2.909 1.00 0.00 C ATOM 125 O VAL A 8 6.204 2.412 -2.488 1.00 0.00 O ATOM 126 CB VAL A 8 9.407 3.185 -3.118 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.572 4.412 -3.492 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.684 3.595 -2.381 1.00 0.00 C ATOM 0 H VAL A 8 10.176 0.888 -2.668 1.00 0.00 H new ATOM 0 HA VAL A 8 8.399 2.679 -1.326 1.00 0.00 H new ATOM 0 HB VAL A 8 9.699 2.684 -4.041 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.178 5.098 -4.083 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.706 4.099 -4.075 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.236 4.914 -2.585 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.248 4.298 -2.994 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.422 4.068 -1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.293 2.711 -2.188 1.00 0.00 H new ATOM 138 N LEU A 9 7.260 0.999 -3.903 1.00 0.00 N ATOM 139 CA LEU A 9 6.044 0.599 -4.589 1.00 0.00 C ATOM 140 C LEU A 9 5.118 -0.117 -3.602 1.00 0.00 C ATOM 141 O LEU A 9 3.903 -0.137 -3.788 1.00 0.00 O ATOM 142 CB LEU A 9 6.377 -0.230 -5.831 1.00 0.00 C ATOM 143 CG LEU A 9 6.312 0.510 -7.169 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.037 -0.274 -8.264 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.865 0.826 -7.551 1.00 0.00 C ATOM 0 H LEU A 9 8.111 0.555 -4.249 1.00 0.00 H new ATOM 0 HA LEU A 9 5.507 1.475 -4.953 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.381 -0.638 -5.713 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.692 -1.076 -5.873 1.00 0.00 H new ATOM 0 HG LEU A 9 6.830 1.463 -7.059 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.976 0.273 -9.205 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.083 -0.404 -7.987 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.569 -1.251 -8.382 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.847 1.352 -8.506 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.301 -0.102 -7.638 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.415 1.454 -6.782 1.00 0.00 H new ATOM 157 N PHE A 10 5.731 -0.687 -2.574 1.00 0.00 N ATOM 158 CA PHE A 10 4.977 -1.401 -1.558 1.00 0.00 C ATOM 159 C PHE A 10 4.442 -0.439 -0.494 1.00 0.00 C ATOM 160 O PHE A 10 3.482 -0.755 0.206 1.00 0.00 O ATOM 161 CB PHE A 10 5.941 -2.388 -0.897 1.00 0.00 C ATOM 162 CG PHE A 10 5.311 -3.222 0.220 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.416 -4.200 -0.084 1.00 0.00 C ATOM 164 CD2 PHE A 10 5.644 -2.985 1.517 1.00 0.00 C ATOM 165 CE1 PHE A 10 3.830 -4.974 0.952 1.00 0.00 C ATOM 166 CE2 PHE A 10 5.060 -3.759 2.553 1.00 0.00 C ATOM 167 CZ PHE A 10 4.165 -4.737 2.250 1.00 0.00 C ATOM 0 H PHE A 10 6.740 -0.669 -2.423 1.00 0.00 H new ATOM 0 HA PHE A 10 4.125 -1.906 -2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.336 -3.060 -1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.788 -1.835 -0.490 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.151 -4.388 -1.114 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.353 -2.207 1.759 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.119 -5.750 0.710 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.326 -3.571 3.583 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.720 -5.325 3.039 1.00 0.00 H new ATOM 177 N VAL A 11 5.088 0.715 -0.407 1.00 0.00 N ATOM 178 CA VAL A 11 4.689 1.724 0.559 1.00 0.00 C ATOM 179 C VAL A 11 3.428 2.432 0.060 1.00 0.00 C ATOM 180 O VAL A 11 2.604 2.877 0.857 1.00 0.00 O ATOM 181 CB VAL A 11 5.850 2.685 0.821 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.403 3.860 1.693 1.00 0.00 C ATOM 183 CG2 VAL A 11 7.037 1.953 1.451 1.00 0.00 C ATOM 0 H VAL A 11 5.885 0.973 -0.990 1.00 0.00 H new ATOM 0 HA VAL A 11 4.445 1.262 1.515 1.00 0.00 H new ATOM 0 HB VAL A 11 6.176 3.086 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.247 4.528 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.606 4.405 1.188 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.037 3.485 2.649 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.848 2.659 1.627 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.730 1.510 2.398 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.379 1.168 0.777 1.00 0.00 H new ATOM 193 N LYS A 12 3.316 2.513 -1.258 1.00 0.00 N ATOM 194 CA LYS A 12 2.170 3.159 -1.873 1.00 0.00 C ATOM 195 C LYS A 12 1.015 2.160 -1.964 1.00 0.00 C ATOM 196 O LYS A 12 -0.061 2.492 -2.460 1.00 0.00 O ATOM 197 CB LYS A 12 2.558 3.773 -3.220 1.00 0.00 C ATOM 198 CG LYS A 12 1.751 5.042 -3.497 1.00 0.00 C ATOM 199 CD LYS A 12 2.471 6.280 -2.958 1.00 0.00 C ATOM 200 CE LYS A 12 1.629 7.539 -3.169 1.00 0.00 C ATOM 201 NZ LYS A 12 2.502 8.721 -3.356 1.00 0.00 N ATOM 0 H LYS A 12 4.001 2.142 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 12 1.827 3.990 -1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.623 4.007 -3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.388 3.049 -4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.591 5.148 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.767 4.959 -3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.678 6.151 -1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.432 6.393 -3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.987 7.412 -4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.975 7.694 -2.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.915 9.567 -3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.097 8.850 -2.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.108 8.577 -4.189 1.00 0.00 H new ATOM 215 N ARG A 13 1.276 0.955 -1.477 1.00 0.00 N ATOM 216 CA ARG A 13 0.272 -0.095 -1.498 1.00 0.00 C ATOM 217 C ARG A 13 -0.499 -0.117 -0.176 1.00 0.00 C ATOM 218 O ARG A 13 -1.728 -0.144 -0.171 1.00 0.00 O ATOM 219 CB ARG A 13 0.912 -1.464 -1.730 1.00 0.00 C ATOM 220 CG ARG A 13 0.604 -1.982 -3.136 1.00 0.00 C ATOM 221 CD ARG A 13 1.753 -1.674 -4.098 1.00 0.00 C ATOM 222 NE ARG A 13 1.550 -2.392 -5.377 1.00 0.00 N ATOM 223 CZ ARG A 13 0.799 -1.922 -6.396 1.00 0.00 C ATOM 224 NH1 ARG A 13 0.174 -0.730 -6.294 1.00 0.00 N ATOM 225 NH2 ARG A 13 0.686 -2.647 -7.494 1.00 0.00 N ATOM 0 H ARG A 13 2.169 0.683 -1.065 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.413 0.116 -2.319 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.991 -1.393 -1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.543 -2.172 -0.989 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.432 -3.058 -3.101 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.315 -1.524 -3.503 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.809 -0.601 -4.279 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.702 -1.971 -3.651 1.00 0.00 H new ATOM 0 HE ARG A 13 2.005 -3.297 -5.496 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.267 -0.177 -5.442 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.391 -0.383 -7.069 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.162 -3.547 -7.562 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.123 -2.307 -8.274 1.00 0.00 H new ATOM 238 N TYR A 14 0.256 -0.106 0.913 1.00 0.00 N ATOM 239 CA TYR A 14 -0.342 -0.124 2.238 1.00 0.00 C ATOM 240 C TYR A 14 -1.180 1.132 2.478 1.00 0.00 C ATOM 241 O TYR A 14 -2.166 1.093 3.212 1.00 0.00 O ATOM 242 CB TYR A 14 0.826 -0.141 3.226 1.00 0.00 C ATOM 243 CG TYR A 14 1.133 1.222 3.850 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.238 1.795 4.731 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.304 1.879 3.532 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.527 3.078 5.318 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.593 3.162 4.119 1.00 0.00 C ATOM 248 CZ TYR A 14 1.690 3.698 4.983 1.00 0.00 C ATOM 249 OH TYR A 14 1.962 4.909 5.538 1.00 0.00 O ATOM 0 H TYR A 14 1.276 -0.085 0.905 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.999 -0.986 2.352 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.605 -0.852 4.022 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.717 -0.503 2.713 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.679 1.281 4.980 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.004 1.431 2.843 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.164 3.537 6.009 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.506 3.686 3.879 1.00 0.00 H new ATOM 0 HH TYR A 14 2.827 5.233 5.209 1.00 0.00 H new ATOM 259 N VAL A 15 -0.758 2.217 1.847 1.00 0.00 N ATOM 260 CA VAL A 15 -1.457 3.484 1.983 1.00 0.00 C ATOM 261 C VAL A 15 -2.797 3.402 1.250 1.00 0.00 C ATOM 262 O VAL A 15 -3.845 3.672 1.833 1.00 0.00 O ATOM 263 CB VAL A 15 -0.572 4.628 1.486 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.736 4.694 2.279 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.297 4.496 -0.013 1.00 0.00 C ATOM 0 H VAL A 15 0.061 2.245 1.239 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.671 3.691 3.031 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.110 5.562 1.648 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.347 5.516 1.906 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.514 4.857 3.334 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.279 3.756 2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.334 5.322 -0.341 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.211 3.551 -0.208 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.240 4.521 -0.559 1.00 0.00 H new ATOM 275 N ARG A 16 -2.719 3.029 -0.019 1.00 0.00 N ATOM 276 CA ARG A 16 -3.912 2.909 -0.839 1.00 0.00 C ATOM 277 C ARG A 16 -4.855 1.857 -0.252 1.00 0.00 C ATOM 278 O ARG A 16 -6.050 1.853 -0.550 1.00 0.00 O ATOM 279 CB ARG A 16 -3.557 2.521 -2.275 1.00 0.00 C ATOM 280 CG ARG A 16 -3.656 3.729 -3.211 1.00 0.00 C ATOM 281 CD ARG A 16 -3.329 3.334 -4.652 1.00 0.00 C ATOM 282 NE ARG A 16 -2.333 2.241 -4.663 1.00 0.00 N ATOM 283 CZ ARG A 16 -2.648 0.929 -4.620 1.00 0.00 C ATOM 284 NH1 ARG A 16 -3.938 0.536 -4.561 1.00 0.00 N ATOM 285 NH2 ARG A 16 -1.676 0.037 -4.636 1.00 0.00 N ATOM 0 H ARG A 16 -1.847 2.806 -0.499 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.406 3.880 -0.849 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.546 2.114 -2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.228 1.734 -2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.661 4.148 -3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.970 4.508 -2.879 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.236 3.016 -5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.941 4.196 -5.195 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.346 2.494 -4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.683 1.232 -4.549 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.168 -0.457 -4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.704 0.343 -4.680 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.897 -0.958 -4.604 1.00 0.00 H new ATOM 298 N LYS A 17 -4.285 0.990 0.572 1.00 0.00 N ATOM 299 CA LYS A 17 -5.059 -0.064 1.202 1.00 0.00 C ATOM 300 C LYS A 17 -5.644 0.456 2.518 1.00 0.00 C ATOM 301 O LYS A 17 -6.642 -0.070 3.009 1.00 0.00 O ATOM 302 CB LYS A 17 -4.213 -1.329 1.363 1.00 0.00 C ATOM 303 CG LYS A 17 -4.992 -2.420 2.101 1.00 0.00 C ATOM 304 CD LYS A 17 -4.706 -2.376 3.604 1.00 0.00 C ATOM 305 CE LYS A 17 -5.737 -3.198 4.381 1.00 0.00 C ATOM 306 NZ LYS A 17 -5.668 -2.882 5.825 1.00 0.00 N ATOM 0 H LYS A 17 -3.295 0.997 0.818 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.899 -0.349 0.569 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.909 -1.695 0.382 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.301 -1.094 1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.060 -2.291 1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.720 -3.398 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.706 -2.762 3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.722 -1.343 3.951 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.738 -2.988 4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.555 -4.261 4.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.374 -3.448 6.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.718 -3.105 6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.864 -1.871 5.969 1.00 0.00 H new ATOM 320 N MET A 18 -4.996 1.481 3.052 1.00 0.00 N ATOM 321 CA MET A 18 -5.438 2.077 4.301 1.00 0.00 C ATOM 322 C MET A 18 -6.740 2.856 4.105 1.00 0.00 C ATOM 323 O MET A 18 -7.725 2.612 4.801 1.00 0.00 O ATOM 324 CB MET A 18 -4.355 3.019 4.830 1.00 0.00 C ATOM 325 CG MET A 18 -4.065 2.747 6.308 1.00 0.00 C ATOM 326 SD MET A 18 -4.067 4.280 7.222 1.00 0.00 S ATOM 327 CE MET A 18 -5.816 4.643 7.214 1.00 0.00 C ATOM 0 H MET A 18 -4.168 1.914 2.642 1.00 0.00 H new ATOM 0 HA MET A 18 -5.618 1.277 5.019 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.442 2.893 4.248 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.674 4.053 4.703 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.815 2.070 6.716 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.099 2.253 6.413 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.045 5.346 8.015 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.092 5.083 6.256 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.379 3.722 7.366 1.00 0.00 H new ATOM 337 N ARG A 19 -6.705 3.778 3.155 1.00 0.00 N ATOM 338 CA ARG A 19 -7.869 4.594 2.859 1.00 0.00 C ATOM 339 C ARG A 19 -9.067 3.705 2.517 1.00 0.00 C ATOM 340 O ARG A 19 -10.159 3.898 3.049 1.00 0.00 O ATOM 341 CB ARG A 19 -7.595 5.542 1.689 1.00 0.00 C ATOM 342 CG ARG A 19 -7.470 6.988 2.172 1.00 0.00 C ATOM 343 CD ARG A 19 -6.005 7.432 2.195 1.00 0.00 C ATOM 344 NE ARG A 19 -5.917 8.863 2.564 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.921 9.318 3.834 1.00 0.00 C ATOM 346 NH1 ARG A 19 -6.009 8.458 4.871 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.838 10.618 4.049 1.00 0.00 N ATOM 0 H ARG A 19 -5.887 3.978 2.579 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.093 5.186 3.746 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.677 5.244 1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.401 5.467 0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.043 7.645 1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.898 7.080 3.170 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.444 6.828 2.909 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.552 7.271 1.217 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.849 9.548 1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.073 7.455 4.698 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.011 8.811 5.828 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.772 11.262 3.261 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.840 10.978 5.003 1.00 0.00 H new ATOM 360 N LYS A 20 -8.821 2.751 1.631 1.00 0.00 N ATOM 361 CA LYS A 20 -9.866 1.832 1.212 1.00 0.00 C ATOM 362 C LYS A 20 -10.136 0.828 2.334 1.00 0.00 C ATOM 363 O LYS A 20 -9.556 0.927 3.414 1.00 0.00 O ATOM 364 CB LYS A 20 -9.502 1.180 -0.123 1.00 0.00 C ATOM 365 CG LYS A 20 -10.042 1.998 -1.299 1.00 0.00 C ATOM 366 CD LYS A 20 -10.847 1.116 -2.255 1.00 0.00 C ATOM 367 CE LYS A 20 -12.310 1.025 -1.816 1.00 0.00 C ATOM 368 NZ LYS A 20 -12.655 -0.367 -1.450 1.00 0.00 N ATOM 0 H LYS A 20 -7.914 2.594 1.192 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.797 2.369 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.419 1.091 -0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.909 0.170 -0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.672 2.806 -0.926 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.214 2.461 -1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.791 1.523 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.411 0.118 -2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.482 1.684 -0.965 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.960 1.367 -2.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.636 -0.403 -1.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.558 -0.980 -2.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.014 -0.698 -0.701 1.00 0.00 H new ATOM 382 N LEU A 21 -11.017 -0.118 2.040 1.00 0.00 N ATOM 383 CA LEU A 21 -11.371 -1.139 3.010 1.00 0.00 C ATOM 384 C LEU A 21 -11.974 -0.473 4.248 1.00 0.00 C ATOM 385 O LEU A 21 -11.648 0.670 4.564 1.00 0.00 O ATOM 386 CB LEU A 21 -10.164 -2.028 3.316 1.00 0.00 C ATOM 387 CG LEU A 21 -10.464 -3.511 3.545 1.00 0.00 C ATOM 388 CD1 LEU A 21 -10.149 -4.333 2.294 1.00 0.00 C ATOM 389 CD2 LEU A 21 -9.725 -4.036 4.777 1.00 0.00 C ATOM 0 H LEU A 21 -11.496 -0.198 1.143 1.00 0.00 H new ATOM 0 HA LEU A 21 -12.133 -1.804 2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.457 -1.944 2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.666 -1.637 4.203 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.531 -3.618 3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.371 -5.383 2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.758 -3.978 1.462 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.094 -4.225 2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.956 -5.092 4.917 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.651 -3.915 4.636 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.041 -3.476 5.657 1.00 0.00 H new ATOM 401 N LYS A 22 -12.845 -1.216 4.916 1.00 0.00 N ATOM 402 CA LYS A 22 -13.496 -0.712 6.112 1.00 0.00 C ATOM 403 C LYS A 22 -13.260 -1.688 7.267 1.00 0.00 C ATOM 404 O LYS A 22 -13.522 -2.883 7.137 1.00 0.00 O ATOM 405 CB LYS A 22 -14.976 -0.430 5.839 1.00 0.00 C ATOM 406 CG LYS A 22 -15.619 0.308 7.014 1.00 0.00 C ATOM 407 CD LYS A 22 -17.086 -0.096 7.177 1.00 0.00 C ATOM 408 CE LYS A 22 -17.720 0.617 8.373 1.00 0.00 C ATOM 409 NZ LYS A 22 -18.807 -0.205 8.951 1.00 0.00 N ATOM 0 H LYS A 22 -13.114 -2.163 4.651 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.062 0.243 6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -15.075 0.167 4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.502 -1.368 5.662 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -15.073 0.086 7.931 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -15.550 1.384 6.854 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.637 0.148 6.269 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -17.157 -1.175 7.313 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -16.962 0.812 9.131 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -18.114 1.584 8.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -19.226 0.294 9.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -19.538 -0.370 8.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -18.421 -1.117 9.268 1.00 0.00 H new ATOM 423 N LEU A 23 -12.769 -1.143 8.370 1.00 0.00 N ATOM 424 CA LEU A 23 -12.494 -1.951 9.546 1.00 0.00 C ATOM 425 C LEU A 23 -13.811 -2.278 10.253 1.00 0.00 C ATOM 426 O LEU A 23 -14.699 -1.432 10.342 1.00 0.00 O ATOM 427 CB LEU A 23 -11.469 -1.257 10.445 1.00 0.00 C ATOM 428 CG LEU A 23 -10.552 -2.179 11.251 1.00 0.00 C ATOM 429 CD1 LEU A 23 -9.173 -2.290 10.599 1.00 0.00 C ATOM 430 CD2 LEU A 23 -10.461 -1.723 12.710 1.00 0.00 C ATOM 0 H LEU A 23 -12.554 -0.151 8.474 1.00 0.00 H new ATOM 0 HA LEU A 23 -12.041 -2.900 9.259 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -10.848 -0.612 9.824 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -12.004 -0.610 11.141 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.988 -3.178 11.251 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.542 -2.951 11.193 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.278 -2.696 9.593 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.715 -1.302 10.546 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.803 -2.395 13.261 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -10.061 -0.710 12.750 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -11.454 -1.739 13.159 1.00 0.00 H new TER 442 LEU A 23