USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 hydrogens (2 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 22 ASN : amide:sc= -0.101 K(o=-0.18,f=1.4) USER MOD Set 1.2: A 23 SER OG : rot 180:sc= -0.0826 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -172:sc= -0.965 (180deg=-1.14) USER MOD Single : A 7 HIS : no HD1:sc= -0.833 K(o=-0.83,f=-1.9!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.790 0.113 2.357 1.00 0.00 N ATOM 2 CA GLY A 1 -15.625 0.021 1.479 1.00 0.00 C ATOM 3 C GLY A 1 -14.719 -1.161 1.815 1.00 0.00 C ATOM 4 O GLY A 1 -13.538 -1.009 2.109 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.368 0.933 2.082 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.357 -0.754 2.273 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.475 0.226 3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.961 -0.068 0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.050 0.944 1.549 1.00 0.00 H new ATOM 10 N ILE A 2 -15.352 -2.346 1.745 1.00 0.00 N ATOM 11 CA ILE A 2 -14.600 -3.557 2.048 1.00 0.00 C ATOM 12 C ILE A 2 -13.644 -3.873 0.895 1.00 0.00 C ATOM 13 O ILE A 2 -12.488 -4.230 1.095 1.00 0.00 O ATOM 14 CB ILE A 2 -15.568 -4.719 2.279 1.00 0.00 C ATOM 15 CG1 ILE A 2 -14.797 -5.993 2.627 1.00 0.00 C ATOM 16 CG2 ILE A 2 -16.445 -4.952 1.048 1.00 0.00 C ATOM 17 CD1 ILE A 2 -14.184 -5.914 4.025 1.00 0.00 C ATOM 0 H ILE A 2 -16.331 -2.481 1.494 1.00 0.00 H new ATOM 0 HA ILE A 2 -14.014 -3.406 2.954 1.00 0.00 H new ATOM 0 HB ILE A 2 -16.216 -4.459 3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -15.466 -6.851 2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -14.009 -6.155 1.892 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.124 -5.783 1.237 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -17.023 -4.052 0.837 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -15.814 -5.187 0.191 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.644 -6.836 4.238 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -13.495 -5.071 4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -14.975 -5.778 4.762 1.00 0.00 H new ATOM 29 N GLY A 3 -14.203 -3.714 -0.317 1.00 0.00 N ATOM 30 CA GLY A 3 -13.397 -3.986 -1.496 1.00 0.00 C ATOM 31 C GLY A 3 -12.438 -2.840 -1.804 1.00 0.00 C ATOM 32 O GLY A 3 -11.250 -3.033 -2.024 1.00 0.00 O ATOM 0 H GLY A 3 -15.162 -3.414 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.829 -4.904 -1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.050 -4.153 -2.352 1.00 0.00 H new ATOM 36 N LYS A 4 -13.039 -1.636 -1.805 1.00 0.00 N ATOM 37 CA LYS A 4 -12.232 -0.461 -2.091 1.00 0.00 C ATOM 38 C LYS A 4 -10.949 -0.493 -1.258 1.00 0.00 C ATOM 39 O LYS A 4 -9.867 -0.166 -1.729 1.00 0.00 O ATOM 40 CB LYS A 4 -13.040 0.808 -1.802 1.00 0.00 C ATOM 41 CG LYS A 4 -13.175 1.081 -0.301 1.00 0.00 C ATOM 42 CD LYS A 4 -12.015 1.928 0.226 1.00 0.00 C ATOM 43 CE LYS A 4 -12.318 3.423 0.122 1.00 0.00 C ATOM 44 NZ LYS A 4 -12.607 3.839 -1.246 1.00 0.00 N ATOM 0 H LYS A 4 -14.027 -1.465 -1.620 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.955 -0.460 -3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.559 1.660 -2.282 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -14.032 0.713 -2.243 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -14.117 1.594 -0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.210 0.135 0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.817 1.668 1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.111 1.699 -0.338 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.169 3.663 0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.467 3.990 0.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.672 4.876 -1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.846 3.514 -1.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.510 3.423 -1.552 1.00 0.00 H new ATOM 58 N PHE A 5 -11.140 -0.914 0.007 1.00 0.00 N ATOM 59 CA PHE A 5 -9.992 -0.980 0.892 1.00 0.00 C ATOM 60 C PHE A 5 -8.825 -1.645 0.168 1.00 0.00 C ATOM 61 O PHE A 5 -7.750 -1.080 0.029 1.00 0.00 O ATOM 62 CB PHE A 5 -10.357 -1.761 2.153 1.00 0.00 C ATOM 63 CG PHE A 5 -9.526 -1.324 3.326 1.00 0.00 C ATOM 64 CD1 PHE A 5 -8.151 -1.021 3.160 1.00 0.00 C ATOM 65 CD2 PHE A 5 -10.111 -1.203 4.610 1.00 0.00 C ATOM 66 CE1 PHE A 5 -7.372 -0.604 4.265 1.00 0.00 C ATOM 67 CE2 PHE A 5 -9.332 -0.786 5.714 1.00 0.00 C ATOM 68 CZ PHE A 5 -7.963 -0.488 5.541 1.00 0.00 C ATOM 0 H PHE A 5 -12.033 -1.197 0.411 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.695 0.028 1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.413 -1.617 2.379 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.211 -2.827 1.978 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.696 -1.109 2.185 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.158 -1.430 4.747 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.325 -0.374 4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.785 -0.695 6.690 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.368 -0.171 6.385 1.00 0.00 H new ATOM 78 N LEU A 6 -9.118 -2.875 -0.281 1.00 0.00 N ATOM 79 CA LEU A 6 -8.091 -3.628 -0.984 1.00 0.00 C ATOM 80 C LEU A 6 -7.355 -2.720 -1.968 1.00 0.00 C ATOM 81 O LEU A 6 -6.138 -2.585 -1.940 1.00 0.00 O ATOM 82 CB LEU A 6 -8.733 -4.804 -1.720 1.00 0.00 C ATOM 83 CG LEU A 6 -9.232 -5.873 -0.746 1.00 0.00 C ATOM 84 CD1 LEU A 6 -10.121 -6.884 -1.470 1.00 0.00 C ATOM 85 CD2 LEU A 6 -8.051 -6.586 -0.087 1.00 0.00 C ATOM 0 H LEU A 6 -10.017 -3.345 -0.173 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.369 -4.012 -0.264 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.566 -4.445 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.009 -5.245 -2.405 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.822 -5.384 0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.467 -7.637 -0.762 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.980 -6.370 -1.901 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.551 -7.367 -2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.422 -7.344 0.603 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.440 -7.062 -0.854 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.448 -5.861 0.460 1.00 0.00 H new ATOM 97 N HIS A 7 -8.179 -2.114 -2.836 1.00 0.00 N ATOM 98 CA HIS A 7 -7.608 -1.227 -3.836 1.00 0.00 C ATOM 99 C HIS A 7 -6.542 -0.334 -3.201 1.00 0.00 C ATOM 100 O HIS A 7 -5.450 -0.154 -3.725 1.00 0.00 O ATOM 101 CB HIS A 7 -8.717 -0.375 -4.452 1.00 0.00 C ATOM 102 CG HIS A 7 -8.144 0.459 -5.572 1.00 0.00 C ATOM 103 ND1 HIS A 7 -7.289 1.488 -5.384 1.00 0.00 N ATOM 104 CD2 HIS A 7 -8.379 0.332 -6.954 1.00 0.00 C ATOM 105 CE1 HIS A 7 -7.008 1.977 -6.604 1.00 0.00 C ATOM 106 NE2 HIS A 7 -7.653 1.296 -7.568 1.00 0.00 N ATOM 0 H HIS A 7 -9.193 -2.219 -2.862 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.137 -1.821 -4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.514 -1.014 -4.831 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.159 0.270 -3.693 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.017 -0.396 -7.433 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.347 2.812 -6.787 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.604 1.472 -8.571 1.00 0.00 H new ATOM 114 N SER A 8 -6.937 0.205 -2.037 1.00 0.00 N ATOM 115 CA SER A 8 -6.021 1.089 -1.329 1.00 0.00 C ATOM 116 C SER A 8 -4.844 0.301 -0.748 1.00 0.00 C ATOM 117 O SER A 8 -3.710 0.765 -0.720 1.00 0.00 O ATOM 118 CB SER A 8 -6.776 1.815 -0.216 1.00 0.00 C ATOM 119 OG SER A 8 -7.655 2.771 -0.756 1.00 0.00 O ATOM 0 H SER A 8 -7.841 0.051 -1.589 1.00 0.00 H new ATOM 0 HA SER A 8 -5.621 1.820 -2.032 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.336 1.095 0.381 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.067 2.302 0.454 1.00 0.00 H new ATOM 0 HG SER A 8 -8.131 3.225 -0.030 1.00 0.00 H new ATOM 125 N ALA A 9 -5.188 -0.912 -0.290 1.00 0.00 N ATOM 126 CA ALA A 9 -4.161 -1.754 0.296 1.00 0.00 C ATOM 127 C ALA A 9 -2.968 -1.880 -0.655 1.00 0.00 C ATOM 128 O ALA A 9 -1.818 -1.923 -0.240 1.00 0.00 O ATOM 129 CB ALA A 9 -4.753 -3.127 0.589 1.00 0.00 C ATOM 0 H ALA A 9 -6.127 -1.309 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.808 -1.304 1.224 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.988 -3.767 1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.585 -3.023 1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.110 -3.575 -0.338 1.00 0.00 H new ATOM 135 N LYS A 10 -3.321 -1.943 -1.952 1.00 0.00 N ATOM 136 CA LYS A 10 -2.273 -2.070 -2.947 1.00 0.00 C ATOM 137 C LYS A 10 -1.410 -0.810 -2.954 1.00 0.00 C ATOM 138 O LYS A 10 -0.226 -0.834 -2.640 1.00 0.00 O ATOM 139 CB LYS A 10 -2.902 -2.304 -4.320 1.00 0.00 C ATOM 140 CG LYS A 10 -1.891 -2.867 -5.319 1.00 0.00 C ATOM 141 CD LYS A 10 -2.465 -4.060 -6.084 1.00 0.00 C ATOM 142 CE LYS A 10 -2.500 -5.318 -5.213 1.00 0.00 C ATOM 143 NZ LYS A 10 -3.229 -6.415 -5.843 1.00 0.00 N ATOM 0 H LYS A 10 -4.275 -1.909 -2.310 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.636 -2.920 -2.704 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.740 -2.994 -4.223 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.305 -1.365 -4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.601 -2.087 -6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.988 -3.172 -4.791 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.473 -3.824 -6.426 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.863 -4.248 -6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.480 -5.638 -5.002 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.964 -5.080 -4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.223 -7.243 -5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.211 -6.122 -6.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.773 -6.663 -6.744 1.00 0.00 H new ATOM 157 N LYS A 11 -2.087 0.284 -3.332 1.00 0.00 N ATOM 158 CA LYS A 11 -1.383 1.554 -3.380 1.00 0.00 C ATOM 159 C LYS A 11 -0.551 1.731 -2.111 1.00 0.00 C ATOM 160 O LYS A 11 0.672 1.782 -2.142 1.00 0.00 O ATOM 161 CB LYS A 11 -2.392 2.692 -3.520 1.00 0.00 C ATOM 162 CG LYS A 11 -1.765 4.043 -3.166 1.00 0.00 C ATOM 163 CD LYS A 11 -2.526 5.207 -3.804 1.00 0.00 C ATOM 164 CE LYS A 11 -2.388 5.205 -5.328 1.00 0.00 C ATOM 165 NZ LYS A 11 -3.106 6.310 -5.953 1.00 0.00 N ATOM 0 H LYS A 11 -3.072 0.310 -3.595 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.714 1.569 -4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.770 2.721 -4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.246 2.504 -2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.754 4.166 -2.083 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.727 4.061 -3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.580 5.144 -3.534 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.150 6.149 -3.406 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.333 5.264 -5.595 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.764 4.261 -5.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.982 6.265 -6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.118 6.241 -5.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.731 7.213 -5.598 1.00 0.00 H new ATOM 179 N PHE A 12 -1.302 1.823 -0.999 1.00 0.00 N ATOM 180 CA PHE A 12 -0.632 1.994 0.277 1.00 0.00 C ATOM 181 C PHE A 12 0.474 0.947 0.422 1.00 0.00 C ATOM 182 O PHE A 12 1.594 1.238 0.818 1.00 0.00 O ATOM 183 CB PHE A 12 -1.651 1.861 1.407 1.00 0.00 C ATOM 184 CG PHE A 12 -1.242 2.663 2.609 1.00 0.00 C ATOM 185 CD1 PHE A 12 0.061 2.535 3.149 1.00 0.00 C ATOM 186 CD2 PHE A 12 -2.159 3.556 3.216 1.00 0.00 C ATOM 187 CE1 PHE A 12 0.443 3.292 4.279 1.00 0.00 C ATOM 188 CE2 PHE A 12 -1.776 4.313 4.348 1.00 0.00 C ATOM 189 CZ PHE A 12 -0.475 4.181 4.878 1.00 0.00 C ATOM 0 H PHE A 12 -2.321 1.783 -0.966 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.180 2.985 0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.628 2.196 1.059 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.754 0.812 1.685 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.766 1.855 2.695 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.155 3.659 2.813 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.439 3.190 4.685 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.480 4.992 4.807 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.182 4.760 5.741 1.00 0.00 H new ATOM 199 N GLY A 13 0.078 -0.285 0.063 1.00 0.00 N ATOM 200 CA GLY A 13 1.032 -1.379 0.160 1.00 0.00 C ATOM 201 C GLY A 13 2.412 -0.984 -0.360 1.00 0.00 C ATOM 202 O GLY A 13 3.426 -1.144 0.308 1.00 0.00 O ATOM 0 H GLY A 13 -0.850 -0.533 -0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.114 -1.697 1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.662 -2.233 -0.407 1.00 0.00 H new ATOM 206 N LYS A 14 2.379 -0.461 -1.598 1.00 0.00 N ATOM 207 CA LYS A 14 3.631 -0.049 -2.210 1.00 0.00 C ATOM 208 C LYS A 14 4.372 0.908 -1.273 1.00 0.00 C ATOM 209 O LYS A 14 5.571 0.803 -1.054 1.00 0.00 O ATOM 210 CB LYS A 14 3.343 0.622 -3.552 1.00 0.00 C ATOM 211 CG LYS A 14 4.477 0.399 -4.553 1.00 0.00 C ATOM 212 CD LYS A 14 5.807 0.946 -4.035 1.00 0.00 C ATOM 213 CE LYS A 14 6.930 0.753 -5.054 1.00 0.00 C ATOM 214 NZ LYS A 14 8.220 1.212 -4.554 1.00 0.00 N ATOM 0 H LYS A 14 1.540 -0.323 -2.162 1.00 0.00 H new ATOM 0 HA LYS A 14 4.263 -0.920 -2.383 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.413 0.229 -3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.197 1.691 -3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.577 -0.667 -4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.228 0.883 -5.498 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.701 2.006 -3.806 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.070 0.444 -3.104 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.000 -0.302 -5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.684 1.294 -5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.948 1.060 -5.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.164 2.225 -4.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.470 0.679 -3.697 1.00 0.00 H new ATOM 228 N ALA A 15 3.566 1.840 -0.737 1.00 0.00 N ATOM 229 CA ALA A 15 4.139 2.822 0.172 1.00 0.00 C ATOM 230 C ALA A 15 4.745 2.127 1.395 1.00 0.00 C ATOM 231 O ALA A 15 5.780 2.526 1.916 1.00 0.00 O ATOM 232 CB ALA A 15 3.054 3.806 0.604 1.00 0.00 C ATOM 0 H ALA A 15 2.565 1.927 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 15 4.933 3.365 -0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.481 4.542 1.285 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.652 4.313 -0.273 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.253 3.266 1.109 1.00 0.00 H new ATOM 238 N PHE A 16 4.034 1.064 1.813 1.00 0.00 N ATOM 239 CA PHE A 16 4.505 0.326 2.969 1.00 0.00 C ATOM 240 C PHE A 16 5.948 -0.112 2.735 1.00 0.00 C ATOM 241 O PHE A 16 6.830 0.094 3.557 1.00 0.00 O ATOM 242 CB PHE A 16 3.608 -0.892 3.198 1.00 0.00 C ATOM 243 CG PHE A 16 2.858 -0.786 4.492 1.00 0.00 C ATOM 244 CD1 PHE A 16 3.446 -1.235 5.700 1.00 0.00 C ATOM 245 CD2 PHE A 16 1.553 -0.235 4.519 1.00 0.00 C ATOM 246 CE1 PHE A 16 2.738 -1.136 6.919 1.00 0.00 C ATOM 247 CE2 PHE A 16 0.845 -0.137 5.739 1.00 0.00 C ATOM 248 CZ PHE A 16 1.438 -0.587 6.938 1.00 0.00 C ATOM 0 H PHE A 16 3.175 0.719 1.384 1.00 0.00 H new ATOM 0 HA PHE A 16 4.467 0.961 3.854 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.901 -0.985 2.373 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.215 -1.797 3.201 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.441 -1.655 5.689 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.097 0.112 3.604 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.192 -1.481 7.836 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -0.150 0.282 5.753 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.897 -0.511 7.870 1.00 0.00 H new ATOM 258 N VAL A 17 6.117 -0.718 1.551 1.00 0.00 N ATOM 259 CA VAL A 17 7.440 -1.194 1.189 1.00 0.00 C ATOM 260 C VAL A 17 8.441 -0.039 1.244 1.00 0.00 C ATOM 261 O VAL A 17 9.538 -0.157 1.776 1.00 0.00 O ATOM 262 CB VAL A 17 7.392 -1.791 -0.214 1.00 0.00 C ATOM 263 CG1 VAL A 17 8.743 -2.399 -0.584 1.00 0.00 C ATOM 264 CG2 VAL A 17 6.290 -2.849 -0.302 1.00 0.00 C ATOM 0 H VAL A 17 5.384 -0.881 0.861 1.00 0.00 H new ATOM 0 HA VAL A 17 7.760 -1.962 1.893 1.00 0.00 H new ATOM 0 HB VAL A 17 7.168 -0.993 -0.922 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.690 -2.820 -1.588 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.510 -1.625 -0.555 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.995 -3.186 0.127 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.266 -3.267 -1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.490 -3.644 0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.327 -2.391 -0.077 1.00 0.00 H new ATOM 274 N GLY A 18 7.983 1.080 0.659 1.00 0.00 N ATOM 275 CA GLY A 18 8.839 2.256 0.634 1.00 0.00 C ATOM 276 C GLY A 18 9.269 2.689 2.034 1.00 0.00 C ATOM 277 O GLY A 18 10.379 3.157 2.251 1.00 0.00 O ATOM 0 H GLY A 18 7.069 1.187 0.219 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.724 2.046 0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.311 3.077 0.148 1.00 0.00 H new ATOM 281 N GLU A 19 8.316 2.501 2.965 1.00 0.00 N ATOM 282 CA GLU A 19 8.603 2.881 4.339 1.00 0.00 C ATOM 283 C GLU A 19 9.551 1.865 4.978 1.00 0.00 C ATOM 284 O GLU A 19 10.489 2.215 5.681 1.00 0.00 O ATOM 285 CB GLU A 19 7.298 2.966 5.127 1.00 0.00 C ATOM 286 CG GLU A 19 6.399 4.090 4.611 1.00 0.00 C ATOM 287 CD GLU A 19 5.131 4.177 5.463 1.00 0.00 C ATOM 288 OE1 GLU A 19 5.250 4.253 6.684 1.00 0.00 O ATOM 289 OE2 GLU A 19 4.041 4.167 4.895 1.00 0.00 O ATOM 0 H GLU A 19 7.390 2.108 2.795 1.00 0.00 H new ATOM 0 HA GLU A 19 9.088 3.857 4.351 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.769 2.016 5.058 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.519 3.132 6.181 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.934 5.039 4.643 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.136 3.907 3.569 1.00 0.00 H new ATOM 296 N ILE A 20 9.245 0.588 4.685 1.00 0.00 N ATOM 297 CA ILE A 20 10.072 -0.468 5.242 1.00 0.00 C ATOM 298 C ILE A 20 11.547 -0.145 5.002 1.00 0.00 C ATOM 299 O ILE A 20 12.376 -0.196 5.903 1.00 0.00 O ATOM 300 CB ILE A 20 9.704 -1.801 4.597 1.00 0.00 C ATOM 301 CG1 ILE A 20 8.295 -2.225 5.015 1.00 0.00 C ATOM 302 CG2 ILE A 20 10.719 -2.881 4.976 1.00 0.00 C ATOM 303 CD1 ILE A 20 8.256 -2.700 6.467 1.00 0.00 C ATOM 0 H ILE A 20 8.470 0.284 4.096 1.00 0.00 H new ATOM 0 HA ILE A 20 9.900 -0.540 6.316 1.00 0.00 H new ATOM 0 HB ILE A 20 9.723 -1.675 3.514 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.610 -1.387 4.888 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.946 -3.024 4.361 1.00 0.00 H new ATOM 0 HG21 ILE A 20 10.439 -3.824 4.506 1.00 0.00 H new ATOM 0 HG22 ILE A 20 11.710 -2.585 4.633 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.732 -3.005 6.059 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.239 -2.993 6.727 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.922 -3.555 6.588 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.580 -1.892 7.123 1.00 0.00 H new ATOM 315 N MET A 21 11.813 0.194 3.728 1.00 0.00 N ATOM 316 CA MET A 21 13.182 0.519 3.366 1.00 0.00 C ATOM 317 C MET A 21 13.803 1.437 4.422 1.00 0.00 C ATOM 318 O MET A 21 14.965 1.304 4.788 1.00 0.00 O ATOM 319 CB MET A 21 13.202 1.190 1.995 1.00 0.00 C ATOM 320 CG MET A 21 13.952 0.340 0.967 1.00 0.00 C ATOM 321 SD MET A 21 13.195 -1.283 0.794 1.00 0.00 S ATOM 322 CE MET A 21 14.497 -2.061 -0.176 1.00 0.00 C ATOM 0 H MET A 21 11.129 0.246 2.973 1.00 0.00 H new ATOM 0 HA MET A 21 13.770 -0.397 3.320 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.180 1.357 1.655 1.00 0.00 H new ATOM 0 HB3 MET A 21 13.675 2.169 2.074 1.00 0.00 H new ATOM 0 HG2 MET A 21 13.955 0.848 0.003 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.993 0.229 1.272 1.00 0.00 H new ATOM 0 HE1 MET A 21 14.221 -3.092 -0.395 1.00 0.00 H new ATOM 0 HE2 MET A 21 14.631 -1.515 -1.110 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.429 -2.047 0.389 1.00 0.00 H new ATOM 332 N ASN A 22 12.952 2.374 4.884 1.00 0.00 N ATOM 333 CA ASN A 22 13.424 3.314 5.891 1.00 0.00 C ATOM 334 C ASN A 22 14.315 2.589 6.901 1.00 0.00 C ATOM 335 O ASN A 22 15.533 2.548 6.777 1.00 0.00 O ATOM 336 CB ASN A 22 12.228 3.955 6.596 1.00 0.00 C ATOM 337 CG ASN A 22 12.712 5.050 7.548 1.00 0.00 C ATOM 338 OD1 ASN A 22 13.327 6.030 7.148 1.00 0.00 O ATOM 339 ND2 ASN A 22 12.388 4.811 8.832 1.00 0.00 N ATOM 0 H ASN A 22 11.983 2.491 4.588 1.00 0.00 H new ATOM 0 HA ASN A 22 14.010 4.097 5.410 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.544 4.377 5.860 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.673 3.198 7.150 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.658 5.474 9.558 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.872 3.966 9.079 1.00 0.00 H new ATOM 346 N SER A 23 13.622 2.029 7.909 1.00 0.00 N ATOM 347 CA SER A 23 14.353 1.305 8.932 1.00 0.00 C ATOM 348 C SER A 23 14.266 -0.196 8.651 1.00 0.00 C ATOM 349 O SER A 23 13.198 -0.793 8.660 1.00 0.00 O ATOM 350 CB SER A 23 13.768 1.622 10.310 1.00 0.00 C ATOM 351 OG SER A 23 13.790 3.006 10.553 1.00 0.00 O ATOM 0 H SER A 23 12.609 2.065 8.026 1.00 0.00 H new ATOM 0 HA SER A 23 15.399 1.610 8.919 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.744 1.254 10.369 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.338 1.103 11.081 1.00 0.00 H new ATOM 0 HG SER A 23 13.410 3.189 11.438 1.00 0.00 H new HETATM 357 N NH2 A 24 15.463 -0.757 8.398 1.00 0.00 N TER 360 NH2 A 24