USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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 Set 1.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 14 ASN : amide:sc= -1.43 X(o=-1.4,f=-1.6) USER MOD Single : A 1 LYS N :NH3+ -114:sc= 0.0549 (180deg=-0.00873) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 30:sc= -0.349 USER MOD Single : A 4 THR OG1 : rot -100:sc= -0.662 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.291 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -52:sc= 0.543 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.568 -9.797 -4.428 1.00 0.00 N ATOM 2 CA LYS A 1 12.509 -8.864 -3.267 1.00 0.00 C ATOM 3 C LYS A 1 11.051 -8.648 -2.831 1.00 0.00 C ATOM 4 O LYS A 1 10.148 -8.775 -3.634 1.00 0.00 O ATOM 5 CB LYS A 1 13.117 -7.557 -3.778 1.00 0.00 C ATOM 6 CG LYS A 1 14.642 -7.675 -3.788 1.00 0.00 C ATOM 7 CD LYS A 1 15.262 -6.281 -3.913 1.00 0.00 C ATOM 8 CE LYS A 1 16.561 -6.366 -4.724 1.00 0.00 C ATOM 9 NZ LYS A 1 16.481 -5.240 -5.697 1.00 0.00 N ATOM 0 H1 LYS A 1 13.044 -10.677 -4.143 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.603 -10.014 -4.748 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.099 -9.352 -5.204 1.00 0.00 H new ATOM 0 HA LYS A 1 13.044 -9.250 -2.399 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.751 -7.341 -4.782 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.810 -6.727 -3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.986 -8.157 -2.873 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.963 -8.303 -4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.561 -5.603 -4.400 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.466 -5.872 -2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.435 -6.270 -4.080 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.645 -7.325 -5.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.336 -5.232 -6.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.643 -5.362 -6.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.409 -4.340 -5.181 1.00 0.00 H new ATOM 25 N PRO A 2 10.859 -8.331 -1.567 1.00 0.00 N ATOM 26 CA PRO A 2 9.486 -8.107 -1.051 1.00 0.00 C ATOM 27 C PRO A 2 8.944 -6.760 -1.537 1.00 0.00 C ATOM 28 O PRO A 2 9.694 -5.873 -1.898 1.00 0.00 O ATOM 29 CB PRO A 2 9.665 -8.100 0.465 1.00 0.00 C ATOM 30 CG PRO A 2 11.089 -7.699 0.688 1.00 0.00 C ATOM 31 CD PRO A 2 11.876 -8.153 -0.515 1.00 0.00 C ATOM 0 HA PRO A 2 8.777 -8.862 -1.389 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.979 -7.398 0.940 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.461 -9.083 0.891 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.169 -6.619 0.814 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.479 -8.156 1.597 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.623 -7.414 -0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.409 -9.083 -0.315 1.00 0.00 H new ATOM 39 N TYR A 3 7.644 -6.604 -1.546 1.00 0.00 N ATOM 40 CA TYR A 3 7.036 -5.318 -2.005 1.00 0.00 C ATOM 41 C TYR A 3 7.540 -4.158 -1.134 1.00 0.00 C ATOM 42 O TYR A 3 8.242 -4.375 -0.165 1.00 0.00 O ATOM 43 CB TYR A 3 5.532 -5.523 -1.825 1.00 0.00 C ATOM 44 CG TYR A 3 4.752 -4.885 -2.948 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.146 -5.043 -4.285 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.611 -4.148 -2.641 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.392 -4.459 -5.309 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.859 -3.565 -3.659 1.00 0.00 C ATOM 49 CZ TYR A 3 3.246 -3.719 -4.995 1.00 0.00 C ATOM 50 OH TYR A 3 2.499 -3.143 -6.003 1.00 0.00 O ATOM 0 H TYR A 3 6.975 -7.316 -1.254 1.00 0.00 H new ATOM 0 HA TYR A 3 7.294 -5.070 -3.034 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.311 -6.590 -1.786 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.216 -5.097 -0.873 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.030 -5.615 -4.524 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.308 -4.028 -1.611 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.694 -4.579 -6.339 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.976 -2.993 -3.416 1.00 0.00 H new ATOM 0 HH TYR A 3 2.574 -3.685 -6.816 1.00 0.00 H new ATOM 60 N THR A 4 7.197 -2.932 -1.467 1.00 0.00 N ATOM 61 CA THR A 4 7.674 -1.771 -0.639 1.00 0.00 C ATOM 62 C THR A 4 7.009 -0.460 -1.074 1.00 0.00 C ATOM 63 O THR A 4 6.696 0.379 -0.251 1.00 0.00 O ATOM 64 CB THR A 4 9.205 -1.680 -0.846 1.00 0.00 C ATOM 65 OG1 THR A 4 9.634 -2.573 -1.868 1.00 0.00 O ATOM 66 CG2 THR A 4 9.921 -2.023 0.463 1.00 0.00 C ATOM 0 H THR A 4 6.614 -2.686 -2.267 1.00 0.00 H new ATOM 0 HA THR A 4 7.416 -1.925 0.409 1.00 0.00 H new ATOM 0 HB THR A 4 9.451 -0.662 -1.149 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.008 -3.382 -1.460 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.999 -1.959 0.316 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.618 -1.320 1.239 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.656 -3.035 0.768 1.00 0.00 H new ATOM 74 N ALA A 5 6.804 -0.264 -2.356 1.00 0.00 N ATOM 75 CA ALA A 5 6.175 1.013 -2.850 1.00 0.00 C ATOM 76 C ALA A 5 7.064 2.206 -2.498 1.00 0.00 C ATOM 77 O ALA A 5 7.789 2.182 -1.522 1.00 0.00 O ATOM 78 CB ALA A 5 4.826 1.150 -2.128 1.00 0.00 C ATOM 0 H ALA A 5 7.045 -0.933 -3.087 1.00 0.00 H new ATOM 0 HA ALA A 5 6.048 0.990 -3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.330 2.064 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.197 0.292 -2.365 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.992 1.191 -1.052 1.00 0.00 H new ATOM 84 N ARG A 6 7.004 3.257 -3.275 1.00 0.00 N ATOM 85 CA ARG A 6 7.827 4.457 -2.973 1.00 0.00 C ATOM 86 C ARG A 6 7.185 5.244 -1.820 1.00 0.00 C ATOM 87 O ARG A 6 6.814 6.392 -1.974 1.00 0.00 O ATOM 88 CB ARG A 6 7.842 5.274 -4.274 1.00 0.00 C ATOM 89 CG ARG A 6 6.426 5.754 -4.625 1.00 0.00 C ATOM 90 CD ARG A 6 6.235 5.729 -6.144 1.00 0.00 C ATOM 91 NE ARG A 6 5.471 4.473 -6.414 1.00 0.00 N ATOM 92 CZ ARG A 6 4.175 4.393 -6.186 1.00 0.00 C ATOM 93 NH1 ARG A 6 3.495 5.412 -5.709 1.00 0.00 N ATOM 94 NH2 ARG A 6 3.552 3.275 -6.438 1.00 0.00 N ATOM 0 H ARG A 6 6.418 3.332 -4.106 1.00 0.00 H new ATOM 0 HA ARG A 6 8.840 4.208 -2.657 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.506 6.131 -4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.238 4.666 -5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.685 5.114 -4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.269 6.764 -4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.687 6.606 -6.488 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.194 5.728 -6.663 1.00 0.00 H new ATOM 0 HE ARG A 6 5.963 3.659 -6.783 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.970 6.292 -5.506 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.493 5.323 -5.542 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.067 2.476 -6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.549 3.200 -6.266 1.00 0.00 H new ATOM 108 N ILE A 7 7.038 4.623 -0.675 1.00 0.00 N ATOM 109 CA ILE A 7 6.408 5.311 0.484 1.00 0.00 C ATOM 110 C ILE A 7 7.311 5.142 1.730 1.00 0.00 C ATOM 111 O ILE A 7 8.522 5.126 1.627 1.00 0.00 O ATOM 112 CB ILE A 7 5.032 4.607 0.610 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.033 5.538 1.360 1.00 0.00 C ATOM 114 CG2 ILE A 7 5.188 3.228 1.296 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.841 4.749 1.929 1.00 0.00 C ATOM 0 H ILE A 7 7.331 3.662 -0.497 1.00 0.00 H new ATOM 0 HA ILE A 7 6.283 6.388 0.372 1.00 0.00 H new ATOM 0 HB ILE A 7 4.624 4.418 -0.383 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.551 6.050 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.669 6.307 0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.212 2.749 1.376 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.853 2.600 0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.608 3.363 2.293 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.166 5.432 2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.308 4.258 1.115 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.204 3.998 2.631 1.00 0.00 H new ATOM 127 N LYS A 8 6.728 4.995 2.894 1.00 0.00 N ATOM 128 CA LYS A 8 7.513 4.802 4.152 1.00 0.00 C ATOM 129 C LYS A 8 8.591 3.726 3.986 1.00 0.00 C ATOM 130 O LYS A 8 9.559 3.690 4.722 1.00 0.00 O ATOM 131 CB LYS A 8 6.462 4.306 5.153 1.00 0.00 C ATOM 132 CG LYS A 8 7.093 4.143 6.540 1.00 0.00 C ATOM 133 CD LYS A 8 6.377 3.027 7.303 1.00 0.00 C ATOM 134 CE LYS A 8 6.359 3.362 8.796 1.00 0.00 C ATOM 135 NZ LYS A 8 5.618 2.238 9.433 1.00 0.00 N ATOM 0 H LYS A 8 5.717 5.001 3.027 1.00 0.00 H new ATOM 0 HA LYS A 8 8.028 5.714 4.454 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.633 5.012 5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.050 3.354 4.818 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.153 3.908 6.443 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.023 5.079 7.094 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.358 2.914 6.932 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.884 2.076 7.139 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.370 3.444 9.194 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.865 4.316 8.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.564 2.396 10.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.657 2.188 9.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.115 1.344 9.246 1.00 0.00 H new ATOM 149 N GLY A 9 8.395 2.816 3.068 1.00 0.00 N ATOM 150 CA GLY A 9 9.364 1.702 2.902 1.00 0.00 C ATOM 151 C GLY A 9 8.994 0.630 3.931 1.00 0.00 C ATOM 152 O GLY A 9 9.834 -0.084 4.440 1.00 0.00 O ATOM 0 H GLY A 9 7.602 2.800 2.426 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.318 1.298 1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.384 2.052 3.059 1.00 0.00 H new ATOM 156 N ARG A 10 7.722 0.537 4.243 1.00 0.00 N ATOM 157 CA ARG A 10 7.249 -0.462 5.245 1.00 0.00 C ATOM 158 C ARG A 10 7.344 -1.883 4.675 1.00 0.00 C ATOM 159 O ARG A 10 7.185 -2.848 5.398 1.00 0.00 O ATOM 160 CB ARG A 10 5.774 -0.056 5.529 1.00 0.00 C ATOM 161 CG ARG A 10 4.950 -1.263 6.013 1.00 0.00 C ATOM 162 CD ARG A 10 3.621 -0.783 6.609 1.00 0.00 C ATOM 163 NE ARG A 10 3.766 -0.958 8.089 1.00 0.00 N ATOM 164 CZ ARG A 10 2.727 -0.871 8.896 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.521 -0.620 8.440 1.00 0.00 N ATOM 166 NH2 ARG A 10 2.901 -1.035 10.179 1.00 0.00 N ATOM 0 H ARG A 10 6.987 1.118 3.840 1.00 0.00 H new ATOM 0 HA ARG A 10 7.850 -0.466 6.154 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.749 0.731 6.283 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.326 0.355 4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.761 -1.942 5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.513 -1.822 6.760 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.429 0.259 6.353 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.784 -1.366 6.224 1.00 0.00 H new ATOM 0 HE ARG A 10 4.688 -1.149 8.481 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.371 -0.487 7.440 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.734 -0.558 9.086 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.833 -1.228 10.547 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.105 -0.970 10.814 1.00 0.00 H new ATOM 180 N THR A 11 7.567 -2.026 3.388 1.00 0.00 N ATOM 181 CA THR A 11 7.618 -3.388 2.774 1.00 0.00 C ATOM 182 C THR A 11 6.219 -4.007 2.899 1.00 0.00 C ATOM 183 O THR A 11 5.511 -3.753 3.857 1.00 0.00 O ATOM 184 CB THR A 11 8.722 -4.181 3.534 1.00 0.00 C ATOM 185 OG1 THR A 11 9.744 -4.543 2.618 1.00 0.00 O ATOM 186 CG2 THR A 11 8.153 -5.452 4.178 1.00 0.00 C ATOM 0 H THR A 11 7.716 -1.255 2.737 1.00 0.00 H new ATOM 0 HA THR A 11 7.874 -3.387 1.714 1.00 0.00 H new ATOM 0 HB THR A 11 9.120 -3.545 4.324 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.444 -5.041 3.089 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.949 -5.983 4.701 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.371 -5.182 4.887 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.735 -6.096 3.404 1.00 0.00 H new ATOM 194 N PHE A 12 5.804 -4.789 1.942 1.00 0.00 N ATOM 195 CA PHE A 12 4.440 -5.378 2.029 1.00 0.00 C ATOM 196 C PHE A 12 4.407 -6.789 1.454 1.00 0.00 C ATOM 197 O PHE A 12 4.842 -7.035 0.346 1.00 0.00 O ATOM 198 CB PHE A 12 3.561 -4.413 1.234 1.00 0.00 C ATOM 199 CG PHE A 12 3.268 -3.220 2.109 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.139 -2.122 2.130 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.129 -3.222 2.908 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.867 -1.026 2.960 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.849 -2.133 3.735 1.00 0.00 C ATOM 204 CZ PHE A 12 2.721 -1.036 3.765 1.00 0.00 C ATOM 0 H PHE A 12 6.342 -5.043 1.114 1.00 0.00 H new ATOM 0 HA PHE A 12 4.096 -5.487 3.058 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.068 -4.100 0.321 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.634 -4.902 0.933 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.020 -2.121 1.506 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.459 -4.069 2.888 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.537 -0.179 2.979 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.962 -2.136 4.351 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.509 -0.196 4.410 1.00 0.00 H new ATOM 214 N SER A 13 3.887 -7.722 2.214 1.00 0.00 N ATOM 215 CA SER A 13 3.810 -9.137 1.737 1.00 0.00 C ATOM 216 C SER A 13 3.087 -9.202 0.392 1.00 0.00 C ATOM 217 O SER A 13 3.331 -10.087 -0.408 1.00 0.00 O ATOM 218 CB SER A 13 3.013 -9.882 2.808 1.00 0.00 C ATOM 219 OG SER A 13 2.618 -11.151 2.301 1.00 0.00 O ATOM 0 H SER A 13 3.511 -7.563 3.149 1.00 0.00 H new ATOM 0 HA SER A 13 4.798 -9.573 1.591 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.618 -10.008 3.706 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.135 -9.302 3.094 1.00 0.00 H new ATOM 0 HG SER A 13 2.108 -11.632 2.985 1.00 0.00 H new ATOM 225 N ASN A 14 2.205 -8.265 0.134 1.00 0.00 N ATOM 226 CA ASN A 14 1.478 -8.273 -1.165 1.00 0.00 C ATOM 227 C ASN A 14 0.875 -6.904 -1.479 1.00 0.00 C ATOM 228 O ASN A 14 0.571 -6.127 -0.593 1.00 0.00 O ATOM 229 CB ASN A 14 0.380 -9.321 -1.007 1.00 0.00 C ATOM 230 CG ASN A 14 0.891 -10.677 -1.500 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.070 -11.592 -0.722 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.134 -10.845 -2.771 1.00 0.00 N ATOM 0 H ASN A 14 1.962 -7.502 0.765 1.00 0.00 H new ATOM 0 HA ASN A 14 2.149 -8.503 -1.992 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.079 -9.392 0.038 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.503 -9.026 -1.574 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.474 -11.745 -3.111 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.984 -10.077 -3.425 1.00 0.00 H new ATOM 239 N GLU A 15 0.698 -6.612 -2.745 1.00 0.00 N ATOM 240 CA GLU A 15 0.108 -5.298 -3.143 1.00 0.00 C ATOM 241 C GLU A 15 -1.292 -5.159 -2.560 1.00 0.00 C ATOM 242 O GLU A 15 -1.749 -4.069 -2.269 1.00 0.00 O ATOM 243 CB GLU A 15 0.064 -5.311 -4.672 1.00 0.00 C ATOM 244 CG GLU A 15 -0.447 -3.960 -5.179 1.00 0.00 C ATOM 245 CD GLU A 15 -0.832 -4.080 -6.654 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.035 -4.410 -7.448 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.986 -3.840 -6.967 1.00 0.00 O ATOM 0 H GLU A 15 0.938 -7.230 -3.521 1.00 0.00 H new ATOM 0 HA GLU A 15 0.693 -4.456 -2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.058 -5.510 -5.073 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.587 -6.112 -5.021 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.309 -3.642 -4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.323 -3.198 -5.054 1.00 0.00 H new ATOM 254 N LYS A 16 -1.966 -6.261 -2.365 1.00 0.00 N ATOM 255 CA LYS A 16 -3.334 -6.216 -1.770 1.00 0.00 C ATOM 256 C LYS A 16 -3.273 -5.501 -0.415 1.00 0.00 C ATOM 257 O LYS A 16 -4.224 -4.876 0.017 1.00 0.00 O ATOM 258 CB LYS A 16 -3.753 -7.675 -1.596 1.00 0.00 C ATOM 259 CG LYS A 16 -5.215 -7.846 -2.015 1.00 0.00 C ATOM 260 CD LYS A 16 -6.131 -7.415 -0.868 1.00 0.00 C ATOM 261 CE LYS A 16 -7.487 -8.110 -1.009 1.00 0.00 C ATOM 262 NZ LYS A 16 -8.195 -7.834 0.271 1.00 0.00 N ATOM 0 H LYS A 16 -1.626 -7.195 -2.593 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.045 -5.675 -2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.114 -8.321 -2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.625 -7.979 -0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.422 -7.249 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.409 -8.886 -2.278 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.677 -7.671 0.090 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.262 -6.333 -0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.044 -7.720 -1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.367 -9.181 -1.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.135 -8.279 0.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.645 -8.223 1.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.301 -6.807 0.395 1.00 0.00 H new ATOM 276 N GLU A 17 -2.136 -5.567 0.236 1.00 0.00 N ATOM 277 CA GLU A 17 -1.965 -4.876 1.537 1.00 0.00 C ATOM 278 C GLU A 17 -1.545 -3.443 1.258 1.00 0.00 C ATOM 279 O GLU A 17 -2.114 -2.502 1.780 1.00 0.00 O ATOM 280 CB GLU A 17 -0.831 -5.627 2.242 1.00 0.00 C ATOM 281 CG GLU A 17 -1.364 -6.316 3.500 1.00 0.00 C ATOM 282 CD GLU A 17 -0.703 -7.688 3.654 1.00 0.00 C ATOM 283 OE1 GLU A 17 -1.149 -8.616 3.000 1.00 0.00 O ATOM 284 OE2 GLU A 17 0.240 -7.786 4.423 1.00 0.00 O ATOM 0 H GLU A 17 -1.315 -6.078 -0.089 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.872 -4.863 2.141 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.399 -6.366 1.568 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.034 -4.933 2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.159 -5.702 4.377 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.446 -6.428 3.435 1.00 0.00 H new ATOM 291 N LEU A 18 -0.551 -3.272 0.416 1.00 0.00 N ATOM 292 CA LEU A 18 -0.092 -1.898 0.078 1.00 0.00 C ATOM 293 C LEU A 18 -1.261 -1.108 -0.510 1.00 0.00 C ATOM 294 O LEU A 18 -1.298 0.092 -0.418 1.00 0.00 O ATOM 295 CB LEU A 18 1.034 -2.054 -0.945 1.00 0.00 C ATOM 296 CG LEU A 18 1.602 -0.669 -1.259 1.00 0.00 C ATOM 297 CD1 LEU A 18 2.592 -0.248 -0.172 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.301 -0.686 -2.617 1.00 0.00 C ATOM 0 H LEU A 18 -0.043 -4.026 -0.047 1.00 0.00 H new ATOM 0 HA LEU A 18 0.266 -1.358 0.955 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.816 -2.703 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.657 -2.524 -1.854 1.00 0.00 H new ATOM 0 HG LEU A 18 0.782 0.048 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.990 0.739 -0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.083 -0.215 0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.410 -0.967 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.702 0.304 -2.832 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.115 -1.411 -2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.586 -0.964 -3.391 1.00 0.00 H new ATOM 310 N ARG A 19 -2.236 -1.777 -1.081 1.00 0.00 N ATOM 311 CA ARG A 19 -3.423 -1.048 -1.629 1.00 0.00 C ATOM 312 C ARG A 19 -4.104 -0.314 -0.475 1.00 0.00 C ATOM 313 O ARG A 19 -4.336 0.879 -0.529 1.00 0.00 O ATOM 314 CB ARG A 19 -4.333 -2.136 -2.188 1.00 0.00 C ATOM 315 CG ARG A 19 -4.169 -2.214 -3.707 1.00 0.00 C ATOM 316 CD ARG A 19 -5.288 -1.416 -4.377 1.00 0.00 C ATOM 317 NE ARG A 19 -4.620 -0.630 -5.463 1.00 0.00 N ATOM 318 CZ ARG A 19 -5.316 -0.076 -6.436 1.00 0.00 C ATOM 319 NH1 ARG A 19 -6.624 -0.179 -6.492 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.689 0.595 -7.364 1.00 0.00 N ATOM 0 H ARG A 19 -2.260 -2.791 -1.190 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.169 -0.316 -2.396 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.087 -3.097 -1.736 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.371 -1.921 -1.935 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.197 -1.817 -4.000 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.201 -3.253 -4.035 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.053 -2.077 -4.784 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.783 -0.758 -3.663 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.606 -0.521 -5.449 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.126 -0.698 -5.771 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.138 0.260 -7.256 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.674 0.685 -7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.215 1.029 -8.123 1.00 0.00 H new ATOM 334 N ASP A 20 -4.375 -1.025 0.587 1.00 0.00 N ATOM 335 CA ASP A 20 -4.987 -0.386 1.789 1.00 0.00 C ATOM 336 C ASP A 20 -3.993 0.627 2.349 1.00 0.00 C ATOM 337 O ASP A 20 -4.362 1.684 2.825 1.00 0.00 O ATOM 338 CB ASP A 20 -5.216 -1.529 2.779 1.00 0.00 C ATOM 339 CG ASP A 20 -6.647 -2.052 2.633 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.104 -2.163 1.508 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.260 -2.332 3.650 1.00 0.00 O ATOM 0 H ASP A 20 -4.198 -2.026 0.674 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.919 0.137 1.575 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.503 -2.333 2.594 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.047 -1.181 3.798 1.00 0.00 H new ATOM 346 N PHE A 21 -2.727 0.312 2.260 1.00 0.00 N ATOM 347 CA PHE A 21 -1.681 1.254 2.746 1.00 0.00 C ATOM 348 C PHE A 21 -1.695 2.507 1.870 1.00 0.00 C ATOM 349 O PHE A 21 -1.671 3.624 2.348 1.00 0.00 O ATOM 350 CB PHE A 21 -0.356 0.509 2.569 1.00 0.00 C ATOM 351 CG PHE A 21 0.672 1.126 3.481 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.452 1.138 4.863 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.843 1.688 2.954 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.396 1.711 5.720 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.788 2.259 3.814 1.00 0.00 C ATOM 356 CZ PHE A 21 2.564 2.272 5.195 1.00 0.00 C ATOM 0 H PHE A 21 -2.373 -0.561 1.870 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.838 1.560 3.780 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.483 -0.548 2.803 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.025 0.568 1.532 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.450 0.703 5.269 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.015 1.680 1.888 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.223 1.720 6.786 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.692 2.691 3.411 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.294 2.716 5.856 1.00 0.00 H new ATOM 366 N LEU A 22 -1.728 2.304 0.583 1.00 0.00 N ATOM 367 CA LEU A 22 -1.737 3.440 -0.378 1.00 0.00 C ATOM 368 C LEU A 22 -2.982 4.307 -0.183 1.00 0.00 C ATOM 369 O LEU A 22 -2.998 5.467 -0.552 1.00 0.00 O ATOM 370 CB LEU A 22 -1.752 2.781 -1.756 1.00 0.00 C ATOM 371 CG LEU A 22 -0.384 2.164 -2.024 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.530 1.061 -3.071 1.00 0.00 C ATOM 373 CD2 LEU A 22 0.596 3.233 -2.523 1.00 0.00 C ATOM 0 H LEU A 22 -1.750 1.381 0.149 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.879 4.099 -0.243 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.526 2.015 -1.799 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.990 3.518 -2.523 1.00 0.00 H new ATOM 0 HG LEU A 22 0.008 1.743 -1.098 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.445 0.615 -3.268 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.211 0.295 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.928 1.485 -3.993 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.568 2.777 -2.710 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.217 3.671 -3.446 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.700 4.012 -1.768 1.00 0.00 H new ATOM 385 N GLU A 23 -4.028 3.758 0.392 1.00 0.00 N ATOM 386 CA GLU A 23 -5.265 4.569 0.606 1.00 0.00 C ATOM 387 C GLU A 23 -4.950 5.732 1.541 1.00 0.00 C ATOM 388 O GLU A 23 -5.420 6.838 1.357 1.00 0.00 O ATOM 389 CB GLU A 23 -6.287 3.615 1.230 1.00 0.00 C ATOM 390 CG GLU A 23 -7.645 4.324 1.372 1.00 0.00 C ATOM 391 CD GLU A 23 -7.977 4.521 2.854 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.628 3.653 3.639 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.574 5.534 3.178 1.00 0.00 O ATOM 0 H GLU A 23 -4.076 2.793 0.718 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.652 4.994 -0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.394 2.726 0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.937 3.281 2.207 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.616 5.289 0.865 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.425 3.734 0.891 1.00 0.00 H new ATOM 400 N THR A 24 -4.114 5.491 2.513 1.00 0.00 N ATOM 401 CA THR A 24 -3.703 6.584 3.440 1.00 0.00 C ATOM 402 C THR A 24 -2.347 7.099 2.964 1.00 0.00 C ATOM 403 O THR A 24 -1.408 7.237 3.725 1.00 0.00 O ATOM 404 CB THR A 24 -3.606 5.943 4.833 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.167 6.920 5.768 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.612 4.776 4.816 1.00 0.00 C ATOM 0 H THR A 24 -3.696 4.581 2.706 1.00 0.00 H new ATOM 0 HA THR A 24 -4.400 7.422 3.468 1.00 0.00 H new ATOM 0 HB THR A 24 -4.588 5.566 5.119 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.352 7.350 5.434 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.555 4.333 5.810 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.946 4.024 4.102 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.627 5.141 4.524 1.00 0.00 H new ATOM 414 N PHE A 25 -2.245 7.338 1.685 1.00 0.00 N ATOM 415 CA PHE A 25 -0.964 7.797 1.091 1.00 0.00 C ATOM 416 C PHE A 25 -1.253 8.618 -0.167 1.00 0.00 C ATOM 417 O PHE A 25 -0.814 9.745 -0.306 1.00 0.00 O ATOM 418 CB PHE A 25 -0.252 6.474 0.759 1.00 0.00 C ATOM 419 CG PHE A 25 0.999 6.646 -0.097 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.602 7.898 -0.313 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.550 5.504 -0.688 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.746 7.997 -1.115 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.691 5.602 -1.492 1.00 0.00 C ATOM 424 CZ PHE A 25 3.290 6.849 -1.706 1.00 0.00 C ATOM 0 H PHE A 25 -3.010 7.232 1.018 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.366 8.439 1.738 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.021 5.976 1.689 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.949 5.817 0.239 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.182 8.784 0.140 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.092 4.540 -0.523 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.209 8.959 -1.278 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.109 4.716 -1.947 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.171 6.926 -2.326 1.00 0.00 H new ATOM 434 N THR A 26 -1.988 8.051 -1.072 1.00 0.00 N ATOM 435 CA THR A 26 -2.329 8.769 -2.337 1.00 0.00 C ATOM 436 C THR A 26 -3.844 8.763 -2.569 1.00 0.00 C ATOM 437 O THR A 26 -4.306 8.890 -3.688 1.00 0.00 O ATOM 438 CB THR A 26 -1.617 7.986 -3.441 1.00 0.00 C ATOM 439 OG1 THR A 26 -2.049 6.632 -3.412 1.00 0.00 O ATOM 440 CG2 THR A 26 -0.105 8.046 -3.218 1.00 0.00 C ATOM 0 H THR A 26 -2.375 7.110 -0.995 1.00 0.00 H new ATOM 0 HA THR A 26 -2.020 9.814 -2.309 1.00 0.00 H new ATOM 0 HB THR A 26 -1.856 8.424 -4.410 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.595 6.129 -4.120 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.401 7.488 -4.005 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.225 9.085 -3.240 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.138 7.609 -2.250 1.00 0.00 H new ATOM 448 N GLY A 27 -4.618 8.620 -1.521 1.00 0.00 N ATOM 449 CA GLY A 27 -6.103 8.607 -1.676 1.00 0.00 C ATOM 450 C GLY A 27 -6.521 7.421 -2.547 1.00 0.00 C ATOM 451 O GLY A 27 -7.467 7.501 -3.306 1.00 0.00 O ATOM 0 H GLY A 27 -4.283 8.512 -0.564 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.580 8.538 -0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.439 9.540 -2.129 1.00 0.00 H new ATOM 455 N ARG A 28 -5.820 6.315 -2.440 1.00 0.00 N ATOM 456 CA ARG A 28 -6.163 5.103 -3.258 1.00 0.00 C ATOM 457 C ARG A 28 -6.228 5.455 -4.750 1.00 0.00 C ATOM 458 O ARG A 28 -5.913 6.585 -5.086 1.00 0.00 O ATOM 459 CB ARG A 28 -7.536 4.646 -2.752 1.00 0.00 C ATOM 460 CG ARG A 28 -7.927 3.337 -3.444 1.00 0.00 C ATOM 461 CD ARG A 28 -9.064 2.658 -2.668 1.00 0.00 C ATOM 462 NE ARG A 28 -10.184 2.519 -3.651 1.00 0.00 N ATOM 463 CZ ARG A 28 -11.425 2.310 -3.256 1.00 0.00 C ATOM 464 NH1 ARG A 28 -11.735 2.217 -1.983 1.00 0.00 N ATOM 465 NH2 ARG A 28 -12.366 2.194 -4.151 1.00 0.00 N ATOM 466 OXT ARG A 28 -6.587 4.588 -5.528 1.00 0.00 O ATOM 0 H ARG A 28 -5.020 6.198 -1.818 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.411 4.321 -3.154 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.508 4.504 -1.672 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.283 5.413 -2.954 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.242 3.536 -4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.065 2.673 -3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.753 1.686 -2.285 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.366 3.257 -1.809 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.983 2.587 -4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.008 2.307 -1.273 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.703 2.055 -1.704 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.138 2.265 -5.143 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.330 2.032 -3.859 1.00 0.00 H new TER 480 ARG A 28