USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 3 TYR OH : rot 30:sc= -0.0482 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.222 USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0106) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= 0.449 F(o=-0.96,f=0.45) USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 0.133 (180deg=0.101) USER MOD Single : A 24 THR OG1 : rot -52:sc= 0.431 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.998 -8.338 -2.530 1.00 0.00 N ATOM 26 CA PRO A 2 9.687 -8.127 -1.865 1.00 0.00 C ATOM 27 C PRO A 2 9.092 -6.775 -2.270 1.00 0.00 C ATOM 28 O PRO A 2 9.774 -5.924 -2.808 1.00 0.00 O ATOM 29 CB PRO A 2 10.028 -8.147 -0.378 1.00 0.00 C ATOM 30 CG PRO A 2 11.468 -7.752 -0.303 1.00 0.00 C ATOM 31 CD PRO A 2 12.119 -8.215 -1.581 1.00 0.00 C ATOM 0 HA PRO A 2 8.945 -8.879 -2.136 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.399 -7.453 0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.868 -9.137 0.050 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.566 -6.672 -0.189 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.949 -8.209 0.562 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.862 -7.499 -1.932 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.633 -9.167 -1.445 1.00 0.00 H new ATOM 39 N TYR A 3 7.824 -6.575 -2.011 1.00 0.00 N ATOM 40 CA TYR A 3 7.174 -5.282 -2.374 1.00 0.00 C ATOM 41 C TYR A 3 7.693 -4.172 -1.454 1.00 0.00 C ATOM 42 O TYR A 3 8.481 -4.430 -0.563 1.00 0.00 O ATOM 43 CB TYR A 3 5.677 -5.533 -2.169 1.00 0.00 C ATOM 44 CG TYR A 3 4.846 -4.812 -3.211 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.220 -4.812 -4.564 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.682 -4.154 -2.812 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.428 -4.151 -5.509 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.890 -3.493 -3.755 1.00 0.00 C ATOM 49 CZ TYR A 3 3.261 -3.490 -5.105 1.00 0.00 C ATOM 50 OH TYR A 3 2.478 -2.837 -6.035 1.00 0.00 O ATOM 0 H TYR A 3 7.210 -7.255 -1.562 1.00 0.00 H new ATOM 0 HA TYR A 3 7.386 -4.963 -3.394 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.476 -6.603 -2.219 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.384 -5.199 -1.174 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.119 -5.322 -4.876 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.392 -4.155 -1.772 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.716 -4.150 -6.550 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.991 -2.984 -3.442 1.00 0.00 H new ATOM 0 HH TYR A 3 2.558 -3.286 -6.903 1.00 0.00 H new ATOM 60 N THR A 4 7.279 -2.941 -1.659 1.00 0.00 N ATOM 61 CA THR A 4 7.783 -1.833 -0.778 1.00 0.00 C ATOM 62 C THR A 4 7.014 -0.524 -1.021 1.00 0.00 C ATOM 63 O THR A 4 6.705 0.194 -0.092 1.00 0.00 O ATOM 64 CB THR A 4 9.270 -1.639 -1.147 1.00 0.00 C ATOM 65 OG1 THR A 4 9.559 -2.250 -2.401 1.00 0.00 O ATOM 66 CG2 THR A 4 10.160 -2.254 -0.064 1.00 0.00 C ATOM 0 H THR A 4 6.623 -2.657 -2.387 1.00 0.00 H new ATOM 0 HA THR A 4 7.647 -2.089 0.273 1.00 0.00 H new ATOM 0 HB THR A 4 9.470 -0.570 -1.221 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.505 -2.116 -2.620 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.207 -2.114 -0.331 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.960 -1.767 0.891 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.947 -3.320 0.020 1.00 0.00 H new ATOM 74 N ALA A 5 6.721 -0.195 -2.260 1.00 0.00 N ATOM 75 CA ALA A 5 5.995 1.091 -2.575 1.00 0.00 C ATOM 76 C ALA A 5 6.845 2.294 -2.162 1.00 0.00 C ATOM 77 O ALA A 5 7.398 2.326 -1.080 1.00 0.00 O ATOM 78 CB ALA A 5 4.690 1.093 -1.757 1.00 0.00 C ATOM 0 H ALA A 5 6.953 -0.763 -3.075 1.00 0.00 H new ATOM 0 HA ALA A 5 5.795 1.159 -3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.136 2.010 -1.958 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.083 0.233 -2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.927 1.038 -0.694 1.00 0.00 H new ATOM 84 N ARG A 6 6.938 3.293 -3.004 1.00 0.00 N ATOM 85 CA ARG A 6 7.726 4.505 -2.645 1.00 0.00 C ATOM 86 C ARG A 6 6.955 5.303 -1.582 1.00 0.00 C ATOM 87 O ARG A 6 6.510 6.410 -1.821 1.00 0.00 O ATOM 88 CB ARG A 6 7.873 5.298 -3.954 1.00 0.00 C ATOM 89 CG ARG A 6 6.499 5.751 -4.468 1.00 0.00 C ATOM 90 CD ARG A 6 6.530 5.836 -5.997 1.00 0.00 C ATOM 91 NE ARG A 6 6.981 7.226 -6.299 1.00 0.00 N ATOM 92 CZ ARG A 6 7.528 7.540 -7.456 1.00 0.00 C ATOM 93 NH1 ARG A 6 7.684 6.650 -8.410 1.00 0.00 N ATOM 94 NH2 ARG A 6 7.918 8.768 -7.663 1.00 0.00 N ATOM 0 H ARG A 6 6.500 3.319 -3.925 1.00 0.00 H new ATOM 0 HA ARG A 6 8.705 4.273 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.510 6.167 -3.790 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.363 4.681 -4.707 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.729 5.049 -4.147 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.242 6.722 -4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.213 5.099 -6.419 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.546 5.639 -6.423 1.00 0.00 H new ATOM 0 HE ARG A 6 6.863 7.952 -5.592 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.378 5.688 -8.265 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.111 6.921 -9.296 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.798 9.471 -6.934 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.343 9.025 -8.554 1.00 0.00 H new ATOM 108 N ILE A 7 6.770 4.725 -0.422 1.00 0.00 N ATOM 109 CA ILE A 7 5.994 5.409 0.651 1.00 0.00 C ATOM 110 C ILE A 7 6.796 5.498 1.950 1.00 0.00 C ATOM 111 O ILE A 7 6.675 6.447 2.701 1.00 0.00 O ATOM 112 CB ILE A 7 4.745 4.526 0.812 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.706 5.212 1.732 1.00 0.00 C ATOM 114 CG2 ILE A 7 5.126 3.143 1.355 1.00 0.00 C ATOM 115 CD1 ILE A 7 4.157 5.231 3.203 1.00 0.00 C ATOM 0 H ILE A 7 7.127 3.802 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 7 5.747 6.441 0.403 1.00 0.00 H new ATOM 0 HB ILE A 7 4.292 4.391 -0.170 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.540 6.234 1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.752 4.690 1.653 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.228 2.534 1.462 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.814 2.657 0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.607 3.254 2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.397 5.722 3.810 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.297 4.209 3.554 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.097 5.776 3.288 1.00 0.00 H new ATOM 127 N LYS A 8 7.584 4.503 2.227 1.00 0.00 N ATOM 128 CA LYS A 8 8.378 4.488 3.490 1.00 0.00 C ATOM 129 C LYS A 8 9.323 3.296 3.484 1.00 0.00 C ATOM 130 O LYS A 8 10.430 3.354 3.986 1.00 0.00 O ATOM 131 CB LYS A 8 7.338 4.304 4.600 1.00 0.00 C ATOM 132 CG LYS A 8 8.027 4.356 5.966 1.00 0.00 C ATOM 133 CD LYS A 8 7.039 3.938 7.055 1.00 0.00 C ATOM 134 CE LYS A 8 7.652 4.205 8.431 1.00 0.00 C ATOM 135 NZ LYS A 8 8.536 3.035 8.691 1.00 0.00 N ATOM 0 H LYS A 8 7.716 3.688 1.628 1.00 0.00 H new ATOM 0 HA LYS A 8 8.974 5.392 3.617 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.580 5.084 4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.825 3.350 4.477 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.893 3.694 5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.394 5.364 6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.107 4.492 6.947 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.795 2.881 6.953 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.218 5.137 8.437 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.881 4.295 9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.941 3.111 9.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.982 2.158 8.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.304 3.018 7.990 1.00 0.00 H new ATOM 149 N GLY A 9 8.870 2.207 2.932 1.00 0.00 N ATOM 150 CA GLY A 9 9.703 0.977 2.894 1.00 0.00 C ATOM 151 C GLY A 9 9.091 -0.066 3.831 1.00 0.00 C ATOM 152 O GLY A 9 9.783 -0.915 4.363 1.00 0.00 O ATOM 0 H GLY A 9 7.950 2.117 2.502 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.753 0.587 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.725 1.204 3.199 1.00 0.00 H new ATOM 156 N ARG A 10 7.792 -0.015 4.029 1.00 0.00 N ATOM 157 CA ARG A 10 7.129 -1.011 4.922 1.00 0.00 C ATOM 158 C ARG A 10 7.339 -2.440 4.357 1.00 0.00 C ATOM 159 O ARG A 10 7.156 -3.413 5.061 1.00 0.00 O ATOM 160 CB ARG A 10 5.628 -0.570 4.977 1.00 0.00 C ATOM 161 CG ARG A 10 4.668 -1.772 4.915 1.00 0.00 C ATOM 162 CD ARG A 10 3.251 -1.328 5.302 1.00 0.00 C ATOM 163 NE ARG A 10 2.970 -1.996 6.611 1.00 0.00 N ATOM 164 CZ ARG A 10 1.738 -2.133 7.062 1.00 0.00 C ATOM 165 NH1 ARG A 10 0.704 -1.682 6.386 1.00 0.00 N ATOM 166 NH2 ARG A 10 1.540 -2.727 8.206 1.00 0.00 N ATOM 0 H ARG A 10 7.167 0.674 3.610 1.00 0.00 H new ATOM 0 HA ARG A 10 7.542 -1.041 5.930 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.449 -0.010 5.895 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.418 0.104 4.147 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.665 -2.195 3.910 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.010 -2.557 5.590 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.190 -0.244 5.393 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.525 -1.626 4.545 1.00 0.00 H new ATOM 0 HE ARG A 10 3.748 -2.353 7.166 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.845 -1.214 5.491 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.239 -1.801 6.757 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.333 -3.080 8.742 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.592 -2.839 8.565 1.00 0.00 H new ATOM 180 N THR A 11 7.712 -2.558 3.087 1.00 0.00 N ATOM 181 CA THR A 11 7.947 -3.896 2.413 1.00 0.00 C ATOM 182 C THR A 11 6.624 -4.508 1.918 1.00 0.00 C ATOM 183 O THR A 11 6.567 -5.102 0.862 1.00 0.00 O ATOM 184 CB THR A 11 8.725 -4.807 3.410 1.00 0.00 C ATOM 185 OG1 THR A 11 9.804 -5.425 2.725 1.00 0.00 O ATOM 186 CG2 THR A 11 7.826 -5.897 4.012 1.00 0.00 C ATOM 0 H THR A 11 7.867 -1.757 2.474 1.00 0.00 H new ATOM 0 HA THR A 11 8.554 -3.779 1.515 1.00 0.00 H new ATOM 0 HB THR A 11 9.087 -4.181 4.225 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.300 -5.999 3.346 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.408 -6.509 4.701 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.000 -5.431 4.549 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.431 -6.525 3.213 1.00 0.00 H new ATOM 194 N PHE A 12 5.570 -4.333 2.662 1.00 0.00 N ATOM 195 CA PHE A 12 4.228 -4.849 2.263 1.00 0.00 C ATOM 196 C PHE A 12 4.259 -6.344 1.959 1.00 0.00 C ATOM 197 O PHE A 12 4.790 -6.782 0.956 1.00 0.00 O ATOM 198 CB PHE A 12 3.872 -4.030 1.029 1.00 0.00 C ATOM 199 CG PHE A 12 3.788 -2.588 1.438 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.947 -1.804 1.461 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.568 -2.054 1.833 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.874 -0.470 1.877 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.493 -0.730 2.251 1.00 0.00 C ATOM 204 CZ PHE A 12 3.651 0.064 2.273 1.00 0.00 C ATOM 0 H PHE A 12 5.581 -3.840 3.555 1.00 0.00 H new ATOM 0 HA PHE A 12 3.491 -4.746 3.060 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.626 -4.163 0.253 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.922 -4.364 0.611 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.894 -2.227 1.159 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.679 -2.667 1.815 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.763 0.143 1.891 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.545 -0.313 2.558 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.593 1.092 2.598 1.00 0.00 H new ATOM 214 N SER A 13 3.663 -7.131 2.820 1.00 0.00 N ATOM 215 CA SER A 13 3.623 -8.612 2.595 1.00 0.00 C ATOM 216 C SER A 13 3.044 -8.915 1.207 1.00 0.00 C ATOM 217 O SER A 13 3.325 -9.940 0.618 1.00 0.00 O ATOM 218 CB SER A 13 2.707 -9.163 3.688 1.00 0.00 C ATOM 219 OG SER A 13 3.130 -10.474 4.040 1.00 0.00 O ATOM 0 H SER A 13 3.201 -6.812 3.672 1.00 0.00 H new ATOM 0 HA SER A 13 4.615 -9.062 2.636 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.734 -8.513 4.563 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.675 -9.183 3.337 1.00 0.00 H new ATOM 0 HG SER A 13 2.545 -10.829 4.742 1.00 0.00 H new ATOM 225 N ASN A 14 2.248 -8.014 0.683 1.00 0.00 N ATOM 226 CA ASN A 14 1.658 -8.225 -0.666 1.00 0.00 C ATOM 227 C ASN A 14 1.035 -6.926 -1.179 1.00 0.00 C ATOM 228 O ASN A 14 0.721 -6.034 -0.413 1.00 0.00 O ATOM 229 CB ASN A 14 0.592 -9.309 -0.481 1.00 0.00 C ATOM 230 CG ASN A 14 0.992 -10.574 -1.245 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.430 -10.830 -2.396 1.00 0.00 O flip ATOM 232 ND2 ASN A 14 1.821 -11.336 -0.791 1.00 0.00 N flip ATOM 0 H ASN A 14 1.984 -7.140 1.137 1.00 0.00 H new ATOM 0 HA ASN A 14 2.407 -8.525 -1.399 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.473 -9.537 0.578 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.372 -8.947 -0.839 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.260 -11.136 0.108 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.079 -12.176 -1.308 1.00 0.00 H new ATOM 239 N GLU A 15 0.855 -6.812 -2.474 1.00 0.00 N ATOM 240 CA GLU A 15 0.250 -5.568 -3.049 1.00 0.00 C ATOM 241 C GLU A 15 -1.101 -5.279 -2.394 1.00 0.00 C ATOM 242 O GLU A 15 -1.539 -4.146 -2.324 1.00 0.00 O ATOM 243 CB GLU A 15 0.090 -5.848 -4.545 1.00 0.00 C ATOM 244 CG GLU A 15 -0.486 -4.611 -5.246 1.00 0.00 C ATOM 245 CD GLU A 15 -1.519 -5.044 -6.290 1.00 0.00 C ATOM 246 OE1 GLU A 15 -1.179 -5.867 -7.125 1.00 0.00 O ATOM 247 OE2 GLU A 15 -2.630 -4.545 -6.237 1.00 0.00 O ATOM 0 H GLU A 15 1.101 -7.527 -3.158 1.00 0.00 H new ATOM 0 HA GLU A 15 0.872 -4.690 -2.873 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.055 -6.108 -4.981 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.569 -6.703 -4.696 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.950 -3.949 -4.514 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.314 -4.046 -5.724 1.00 0.00 H new ATOM 254 N LYS A 16 -1.749 -6.297 -1.894 1.00 0.00 N ATOM 255 CA LYS A 16 -3.060 -6.098 -1.212 1.00 0.00 C ATOM 256 C LYS A 16 -2.858 -5.176 -0.008 1.00 0.00 C ATOM 257 O LYS A 16 -3.709 -4.374 0.329 1.00 0.00 O ATOM 258 CB LYS A 16 -3.502 -7.490 -0.763 1.00 0.00 C ATOM 259 CG LYS A 16 -5.009 -7.657 -0.990 1.00 0.00 C ATOM 260 CD LYS A 16 -5.777 -6.681 -0.094 1.00 0.00 C ATOM 261 CE LYS A 16 -5.548 -7.047 1.376 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.843 -6.753 2.049 1.00 0.00 N ATOM 0 H LYS A 16 -1.424 -7.263 -1.929 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.809 -5.640 -1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.955 -8.252 -1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.266 -7.634 0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.252 -7.473 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.309 -8.681 -0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.444 -5.660 -0.282 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.841 -6.717 -0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.276 -8.097 1.484 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.736 -6.461 1.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.795 -7.057 3.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.031 -5.731 2.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.609 -7.266 1.567 1.00 0.00 H new ATOM 276 N GLU A 17 -1.713 -5.273 0.619 1.00 0.00 N ATOM 277 CA GLU A 17 -1.411 -4.393 1.785 1.00 0.00 C ATOM 278 C GLU A 17 -1.197 -2.973 1.288 1.00 0.00 C ATOM 279 O GLU A 17 -1.761 -2.024 1.801 1.00 0.00 O ATOM 280 CB GLU A 17 -0.099 -4.923 2.369 1.00 0.00 C ATOM 281 CG GLU A 17 -0.131 -4.808 3.896 1.00 0.00 C ATOM 282 CD GLU A 17 -1.243 -5.693 4.463 1.00 0.00 C ATOM 283 OE1 GLU A 17 -1.362 -6.822 4.016 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.959 -5.225 5.333 1.00 0.00 O ATOM 0 H GLU A 17 -0.971 -5.928 0.371 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.215 -4.391 2.520 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.047 -5.963 2.076 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.743 -4.358 1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.831 -5.107 4.312 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.296 -3.771 4.188 1.00 0.00 H new ATOM 291 N LEU A 18 -0.365 -2.833 0.292 1.00 0.00 N ATOM 292 CA LEU A 18 -0.075 -1.486 -0.258 1.00 0.00 C ATOM 293 C LEU A 18 -1.345 -0.870 -0.839 1.00 0.00 C ATOM 294 O LEU A 18 -1.649 0.264 -0.573 1.00 0.00 O ATOM 295 CB LEU A 18 0.991 -1.703 -1.341 1.00 0.00 C ATOM 296 CG LEU A 18 1.353 -0.363 -1.991 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.870 0.620 -0.930 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.435 -0.581 -3.050 1.00 0.00 C ATOM 0 H LEU A 18 0.127 -3.601 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 18 0.281 -0.796 0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.880 -2.157 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.619 -2.395 -2.096 1.00 0.00 H new ATOM 0 HG LEU A 18 0.460 0.053 -2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.124 1.568 -1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.097 0.785 -0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.757 0.205 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.691 0.373 -3.511 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.322 -1.007 -2.581 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.064 -1.265 -3.814 1.00 0.00 H new ATOM 310 N ARG A 19 -2.105 -1.605 -1.617 1.00 0.00 N ATOM 311 CA ARG A 19 -3.368 -1.028 -2.192 1.00 0.00 C ATOM 312 C ARG A 19 -4.240 -0.456 -1.055 1.00 0.00 C ATOM 313 O ARG A 19 -4.880 0.567 -1.207 1.00 0.00 O ATOM 314 CB ARG A 19 -4.012 -2.203 -2.976 1.00 0.00 C ATOM 315 CG ARG A 19 -5.132 -2.895 -2.185 1.00 0.00 C ATOM 316 CD ARG A 19 -6.403 -2.050 -2.286 1.00 0.00 C ATOM 317 NE ARG A 19 -7.213 -2.685 -3.372 1.00 0.00 N ATOM 318 CZ ARG A 19 -8.505 -2.449 -3.494 1.00 0.00 C ATOM 319 NH1 ARG A 19 -9.138 -1.642 -2.673 1.00 0.00 N ATOM 320 NH2 ARG A 19 -9.171 -3.029 -4.455 1.00 0.00 N ATOM 0 H ARG A 19 -1.910 -2.571 -1.878 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.215 -0.184 -2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.414 -1.830 -3.918 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.243 -2.934 -3.225 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.311 -3.895 -2.581 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.839 -3.013 -1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.947 -2.044 -1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.168 -1.013 -2.526 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.756 -3.314 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.630 -1.180 -1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.138 -1.477 -2.790 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.692 -3.656 -5.101 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.171 -2.855 -4.560 1.00 0.00 H new ATOM 334 N ASP A 20 -4.224 -1.092 0.088 1.00 0.00 N ATOM 335 CA ASP A 20 -5.001 -0.569 1.248 1.00 0.00 C ATOM 336 C ASP A 20 -4.195 0.557 1.895 1.00 0.00 C ATOM 337 O ASP A 20 -4.742 1.519 2.401 1.00 0.00 O ATOM 338 CB ASP A 20 -5.149 -1.753 2.204 1.00 0.00 C ATOM 339 CG ASP A 20 -6.120 -2.773 1.607 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.173 -2.362 1.146 1.00 0.00 O ATOM 341 OD2 ASP A 20 -5.796 -3.949 1.621 1.00 0.00 O ATOM 0 H ASP A 20 -3.705 -1.952 0.267 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.977 -0.171 0.971 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.178 -2.217 2.377 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.515 -1.409 3.171 1.00 0.00 H new ATOM 346 N PHE A 21 -2.891 0.447 1.853 1.00 0.00 N ATOM 347 CA PHE A 21 -2.019 1.510 2.431 1.00 0.00 C ATOM 348 C PHE A 21 -2.091 2.751 1.539 1.00 0.00 C ATOM 349 O PHE A 21 -2.369 3.845 1.990 1.00 0.00 O ATOM 350 CB PHE A 21 -0.604 0.918 2.416 1.00 0.00 C ATOM 351 CG PHE A 21 0.234 1.568 3.498 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.257 1.684 4.807 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.504 2.058 3.187 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.523 2.287 5.798 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.286 2.660 4.180 1.00 0.00 C ATOM 356 CZ PHE A 21 1.796 2.776 5.485 1.00 0.00 C ATOM 0 H PHE A 21 -2.391 -0.340 1.440 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.317 1.805 3.437 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.649 -0.159 2.575 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.143 1.077 1.441 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.239 1.307 5.050 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.883 1.973 2.179 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.143 2.375 6.805 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.269 3.035 3.938 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.399 3.242 6.250 1.00 0.00 H new ATOM 366 N LEU A 22 -1.857 2.568 0.264 1.00 0.00 N ATOM 367 CA LEU A 22 -1.919 3.692 -0.716 1.00 0.00 C ATOM 368 C LEU A 22 -3.206 4.503 -0.528 1.00 0.00 C ATOM 369 O LEU A 22 -3.253 5.685 -0.814 1.00 0.00 O ATOM 370 CB LEU A 22 -1.923 2.998 -2.085 1.00 0.00 C ATOM 371 CG LEU A 22 -0.545 2.402 -2.396 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.580 1.796 -3.799 1.00 0.00 C ATOM 373 CD2 LEU A 22 0.553 3.476 -2.326 1.00 0.00 C ATOM 0 H LEU A 22 -1.620 1.665 -0.147 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.091 4.391 -0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.676 2.210 -2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.198 3.713 -2.860 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.315 1.637 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.394 1.368 -4.035 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.339 1.015 -3.839 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.820 2.573 -4.525 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.519 3.024 -2.551 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.341 4.261 -3.053 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.578 3.906 -1.325 1.00 0.00 H new ATOM 385 N GLU A 23 -4.243 3.871 -0.038 1.00 0.00 N ATOM 386 CA GLU A 23 -5.524 4.599 0.183 1.00 0.00 C ATOM 387 C GLU A 23 -5.342 5.603 1.317 1.00 0.00 C ATOM 388 O GLU A 23 -5.793 6.730 1.239 1.00 0.00 O ATOM 389 CB GLU A 23 -6.548 3.519 0.547 1.00 0.00 C ATOM 390 CG GLU A 23 -7.907 4.165 0.833 1.00 0.00 C ATOM 391 CD GLU A 23 -8.068 4.378 2.339 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.986 3.404 3.067 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.270 5.513 2.738 1.00 0.00 O ATOM 0 H GLU A 23 -4.255 2.884 0.217 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.850 5.161 -0.692 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.640 2.803 -0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.208 2.963 1.421 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.985 5.118 0.310 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.709 3.529 0.458 1.00 0.00 H new ATOM 400 N THR A 24 -4.637 5.216 2.345 1.00 0.00 N ATOM 401 CA THR A 24 -4.363 6.156 3.469 1.00 0.00 C ATOM 402 C THR A 24 -2.962 6.716 3.247 1.00 0.00 C ATOM 403 O THR A 24 -2.126 6.731 4.128 1.00 0.00 O ATOM 404 CB THR A 24 -4.442 5.316 4.753 1.00 0.00 C ATOM 405 OG1 THR A 24 -4.150 6.143 5.872 1.00 0.00 O ATOM 406 CG2 THR A 24 -3.437 4.160 4.700 1.00 0.00 C ATOM 0 H THR A 24 -4.237 4.284 2.455 1.00 0.00 H new ATOM 0 HA THR A 24 -5.065 6.988 3.535 1.00 0.00 H new ATOM 0 HB THR A 24 -5.447 4.904 4.845 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.303 6.612 5.720 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.506 3.575 5.617 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.661 3.522 3.845 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.428 4.560 4.600 1.00 0.00 H new ATOM 414 N PHE A 25 -2.706 7.133 2.037 1.00 0.00 N ATOM 415 CA PHE A 25 -1.370 7.654 1.669 1.00 0.00 C ATOM 416 C PHE A 25 -1.516 8.608 0.480 1.00 0.00 C ATOM 417 O PHE A 25 -1.187 9.777 0.559 1.00 0.00 O ATOM 418 CB PHE A 25 -0.598 6.370 1.301 1.00 0.00 C ATOM 419 CG PHE A 25 0.698 6.632 0.540 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.323 7.893 0.533 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.265 5.581 -0.183 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.505 8.086 -0.195 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.437 5.772 -0.914 1.00 0.00 C ATOM 424 CZ PHE A 25 3.060 7.026 -0.919 1.00 0.00 C ATOM 0 H PHE A 25 -3.385 7.132 1.276 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.864 8.225 2.448 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.368 5.820 2.214 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.241 5.730 0.697 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.892 8.712 1.089 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.791 4.610 -0.176 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.987 9.053 -0.197 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.864 4.954 -1.475 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.969 7.175 -1.482 1.00 0.00 H new