USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 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 16 HIS :FLIP no HD1:sc= -4.84! F(o=-9.4,f=-7.9!) USER MOD Set 1.2: A 19 SER OG : rot 180:sc= -0.895 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 155:sc= -2.14! (180deg=-1.89) USER MOD Single : A 1 GLY N :NH3+ 144:sc= 0.0528 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc=-0.00629 (180deg=-0.0845) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -1.16 (180deg=-1.73) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -1.32 F(o=-3.6!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.481 7.372 -2.195 1.00 0.00 N ATOM 2 CA GLY A 1 -15.127 7.814 -0.816 1.00 0.00 C ATOM 3 C GLY A 1 -13.687 8.316 -0.797 1.00 0.00 C ATOM 4 O GLY A 1 -12.842 7.835 -1.551 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.107 6.543 -2.144 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.968 8.144 -2.693 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.615 7.120 -2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.803 8.605 -0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.244 6.987 -0.116 1.00 0.00 H new ATOM 10 N VAL A 2 -13.415 9.286 0.070 1.00 0.00 N ATOM 11 CA VAL A 2 -12.073 9.847 0.177 1.00 0.00 C ATOM 12 C VAL A 2 -11.064 8.759 0.532 1.00 0.00 C ATOM 13 O VAL A 2 -9.919 8.791 0.081 1.00 0.00 O ATOM 14 CB VAL A 2 -12.047 10.940 1.248 1.00 0.00 C ATOM 15 CG1 VAL A 2 -12.780 12.179 0.730 1.00 0.00 C ATOM 16 CG2 VAL A 2 -12.742 10.431 2.514 1.00 0.00 C ATOM 0 H VAL A 2 -14.100 9.697 0.704 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.802 10.277 -0.787 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.013 11.198 1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.762 12.958 1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.288 12.543 -0.172 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.814 11.921 0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.724 11.209 3.277 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.776 10.173 2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.222 9.547 2.884 1.00 0.00 H new ATOM 26 N VAL A 3 -11.496 7.798 1.343 1.00 0.00 N ATOM 27 CA VAL A 3 -10.619 6.707 1.751 1.00 0.00 C ATOM 28 C VAL A 3 -10.142 5.921 0.535 1.00 0.00 C ATOM 29 O VAL A 3 -8.970 5.560 0.438 1.00 0.00 O ATOM 30 CB VAL A 3 -11.358 5.773 2.710 1.00 0.00 C ATOM 31 CG1 VAL A 3 -12.607 5.217 2.023 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.436 4.615 3.103 1.00 0.00 C ATOM 0 H VAL A 3 -12.440 7.753 1.728 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.752 7.132 2.257 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.651 6.327 3.602 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.133 4.551 2.707 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -13.264 6.040 1.741 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.315 4.663 1.131 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.961 3.948 3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.144 4.063 2.210 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.546 5.009 3.593 1.00 0.00 H new ATOM 42 N ASP A 4 -11.058 5.662 -0.391 1.00 0.00 N ATOM 43 CA ASP A 4 -10.721 4.920 -1.599 1.00 0.00 C ATOM 44 C ASP A 4 -9.449 5.472 -2.233 1.00 0.00 C ATOM 45 O ASP A 4 -8.694 4.741 -2.874 1.00 0.00 O ATOM 46 CB ASP A 4 -11.872 5.008 -2.604 1.00 0.00 C ATOM 47 CG ASP A 4 -11.656 4.005 -3.732 1.00 0.00 C ATOM 48 OD1 ASP A 4 -10.523 3.856 -4.156 1.00 0.00 O ATOM 49 OD2 ASP A 4 -12.628 3.401 -4.155 1.00 0.00 O ATOM 0 H ASP A 4 -12.034 5.953 -0.329 1.00 0.00 H new ATOM 0 HA ASP A 4 -10.554 3.878 -1.326 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.819 4.807 -2.103 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.935 6.017 -3.011 1.00 0.00 H new ATOM 54 N ILE A 5 -9.225 6.770 -2.059 1.00 0.00 N ATOM 55 CA ILE A 5 -8.051 7.416 -2.624 1.00 0.00 C ATOM 56 C ILE A 5 -6.817 7.170 -1.767 1.00 0.00 C ATOM 57 O ILE A 5 -5.792 6.690 -2.253 1.00 0.00 O ATOM 58 CB ILE A 5 -8.295 8.921 -2.750 1.00 0.00 C ATOM 59 CG1 ILE A 5 -9.515 9.164 -3.641 1.00 0.00 C ATOM 60 CG2 ILE A 5 -7.069 9.588 -3.374 1.00 0.00 C ATOM 61 CD1 ILE A 5 -9.948 10.627 -3.526 1.00 0.00 C ATOM 0 H ILE A 5 -9.839 7.391 -1.533 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.874 6.987 -3.610 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.474 9.344 -1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.275 8.925 -4.677 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.332 8.507 -3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.244 10.660 -3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.199 9.414 -2.741 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.889 9.166 -4.363 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.817 10.800 -4.161 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.205 10.850 -2.490 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.131 11.274 -3.845 1.00 0.00 H new ATOM 73 N LEU A 6 -6.918 7.520 -0.495 1.00 0.00 N ATOM 74 CA LEU A 6 -5.805 7.358 0.430 1.00 0.00 C ATOM 75 C LEU A 6 -5.417 5.887 0.585 1.00 0.00 C ATOM 76 O LEU A 6 -4.252 5.571 0.823 1.00 0.00 O ATOM 77 CB LEU A 6 -6.177 7.971 1.789 1.00 0.00 C ATOM 78 CG LEU A 6 -6.836 6.920 2.701 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.765 6.020 3.345 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.632 7.631 3.804 1.00 0.00 C ATOM 0 H LEU A 6 -7.759 7.918 -0.078 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.937 7.879 0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.283 8.368 2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.858 8.809 1.641 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.503 6.301 2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.247 5.283 3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.202 5.509 2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.087 6.631 3.941 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.100 6.889 4.451 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.960 8.255 4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.403 8.255 3.352 1.00 0.00 H new ATOM 92 N LYS A 7 -6.390 4.989 0.447 1.00 0.00 N ATOM 93 CA LYS A 7 -6.103 3.558 0.576 1.00 0.00 C ATOM 94 C LYS A 7 -5.473 3.037 -0.717 1.00 0.00 C ATOM 95 O LYS A 7 -4.679 2.097 -0.696 1.00 0.00 O ATOM 96 CB LYS A 7 -7.381 2.759 0.952 1.00 0.00 C ATOM 97 CG LYS A 7 -7.561 1.534 0.042 1.00 0.00 C ATOM 98 CD LYS A 7 -8.049 1.982 -1.343 1.00 0.00 C ATOM 99 CE LYS A 7 -9.469 1.460 -1.591 1.00 0.00 C ATOM 100 NZ LYS A 7 -9.427 -0.017 -1.783 1.00 0.00 N ATOM 0 H LYS A 7 -7.364 5.217 0.250 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.390 3.415 1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.318 2.437 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.254 3.406 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.617 0.997 -0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.279 0.843 0.485 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.036 3.070 -1.408 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.375 1.608 -2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.113 1.710 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.896 1.940 -2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.305 -0.332 -2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.613 -0.266 -2.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.334 -0.485 -0.859 1.00 0.00 H new ATOM 114 N GLY A 8 -5.826 3.662 -1.836 1.00 0.00 N ATOM 115 CA GLY A 8 -5.281 3.256 -3.128 1.00 0.00 C ATOM 116 C GLY A 8 -3.765 3.409 -3.150 1.00 0.00 C ATOM 117 O GLY A 8 -3.045 2.499 -3.557 1.00 0.00 O ATOM 0 H GLY A 8 -6.480 4.444 -1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.549 2.219 -3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.723 3.860 -3.920 1.00 0.00 H new ATOM 121 N ALA A 9 -3.287 4.568 -2.709 1.00 0.00 N ATOM 122 CA ALA A 9 -1.855 4.832 -2.681 1.00 0.00 C ATOM 123 C ALA A 9 -1.172 3.969 -1.624 1.00 0.00 C ATOM 124 O ALA A 9 -0.076 3.452 -1.845 1.00 0.00 O ATOM 125 CB ALA A 9 -1.602 6.310 -2.380 1.00 0.00 C ATOM 0 H ALA A 9 -3.867 5.335 -2.368 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.439 4.586 -3.658 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.529 6.499 -2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.065 6.923 -3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.032 6.563 -1.411 1.00 0.00 H new ATOM 131 N ALA A 10 -1.825 3.823 -0.476 1.00 0.00 N ATOM 132 CA ALA A 10 -1.273 3.024 0.611 1.00 0.00 C ATOM 133 C ALA A 10 -1.107 1.569 0.183 1.00 0.00 C ATOM 134 O ALA A 10 -0.142 0.907 0.565 1.00 0.00 O ATOM 135 CB ALA A 10 -2.191 3.098 1.832 1.00 0.00 C ATOM 0 H ALA A 10 -2.732 4.245 -0.275 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.293 3.426 0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.771 2.498 2.640 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.280 4.134 2.158 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.177 2.714 1.570 1.00 0.00 H new ATOM 141 N LYS A 11 -2.053 1.077 -0.610 1.00 0.00 N ATOM 142 CA LYS A 11 -2.004 -0.296 -1.082 1.00 0.00 C ATOM 143 C LYS A 11 -0.657 -0.589 -1.732 1.00 0.00 C ATOM 144 O LYS A 11 -0.155 -1.712 -1.674 1.00 0.00 O ATOM 145 CB LYS A 11 -3.133 -0.522 -2.091 1.00 0.00 C ATOM 146 CG LYS A 11 -4.356 -1.113 -1.382 1.00 0.00 C ATOM 147 CD LYS A 11 -5.515 -1.273 -2.378 1.00 0.00 C ATOM 148 CE LYS A 11 -5.516 -2.693 -2.954 1.00 0.00 C ATOM 149 NZ LYS A 11 -4.200 -2.974 -3.593 1.00 0.00 N ATOM 0 H LYS A 11 -2.859 1.609 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.129 -0.970 -0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.399 0.421 -2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.798 -1.196 -2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.103 -2.080 -0.948 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.659 -0.464 -0.560 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.464 -1.072 -1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.417 -0.545 -3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.709 -3.417 -2.163 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.317 -2.799 -3.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.271 -3.837 -4.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.931 -2.174 -4.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.478 -3.108 -2.857 1.00 0.00 H new ATOM 163 N ASP A 12 -0.080 0.431 -2.347 1.00 0.00 N ATOM 164 CA ASP A 12 1.211 0.285 -3.009 1.00 0.00 C ATOM 165 C ASP A 12 2.314 0.045 -1.982 1.00 0.00 C ATOM 166 O ASP A 12 3.072 -0.920 -2.086 1.00 0.00 O ATOM 167 CB ASP A 12 1.531 1.544 -3.817 1.00 0.00 C ATOM 168 CG ASP A 12 2.843 1.360 -4.572 1.00 0.00 C ATOM 169 OD1 ASP A 12 3.069 0.270 -5.069 1.00 0.00 O ATOM 170 OD2 ASP A 12 3.601 2.313 -4.642 1.00 0.00 O ATOM 0 H ASP A 12 -0.482 1.367 -2.403 1.00 0.00 H new ATOM 0 HA ASP A 12 1.159 -0.573 -3.680 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.724 1.750 -4.520 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.602 2.405 -3.152 1.00 0.00 H new ATOM 175 N ILE A 13 2.396 0.928 -0.993 1.00 0.00 N ATOM 176 CA ILE A 13 3.410 0.802 0.048 1.00 0.00 C ATOM 177 C ILE A 13 3.225 -0.499 0.822 1.00 0.00 C ATOM 178 O ILE A 13 4.198 -1.135 1.226 1.00 0.00 O ATOM 179 CB ILE A 13 3.322 1.988 1.009 1.00 0.00 C ATOM 180 CG1 ILE A 13 3.247 3.291 0.208 1.00 0.00 C ATOM 181 CG2 ILE A 13 4.562 2.013 1.904 1.00 0.00 C ATOM 182 CD1 ILE A 13 3.195 4.479 1.170 1.00 0.00 C ATOM 0 H ILE A 13 1.778 1.733 -0.890 1.00 0.00 H new ATOM 0 HA ILE A 13 4.391 0.792 -0.426 1.00 0.00 H new ATOM 0 HB ILE A 13 2.429 1.888 1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.114 3.378 -0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.364 3.287 -0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.499 2.858 2.589 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.617 1.086 2.475 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.455 2.112 1.286 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.142 5.407 0.600 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.315 4.393 1.807 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.092 4.485 1.790 1.00 0.00 H new ATOM 194 N ALA A 14 1.971 -0.888 1.025 1.00 0.00 N ATOM 195 CA ALA A 14 1.671 -2.115 1.753 1.00 0.00 C ATOM 196 C ALA A 14 2.312 -3.317 1.064 1.00 0.00 C ATOM 197 O ALA A 14 2.916 -4.168 1.716 1.00 0.00 O ATOM 198 CB ALA A 14 0.156 -2.319 1.831 1.00 0.00 C ATOM 0 H ALA A 14 1.152 -0.376 0.698 1.00 0.00 H new ATOM 0 HA ALA A 14 2.079 -2.027 2.760 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.060 -3.238 2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.299 -1.474 2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.254 -2.390 0.824 1.00 0.00 H new ATOM 204 N GLY A 15 2.175 -3.378 -0.256 1.00 0.00 N ATOM 205 CA GLY A 15 2.745 -4.479 -1.024 1.00 0.00 C ATOM 206 C GLY A 15 4.268 -4.460 -0.952 1.00 0.00 C ATOM 207 O GLY A 15 4.924 -5.469 -1.216 1.00 0.00 O ATOM 0 H GLY A 15 1.678 -2.683 -0.813 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.370 -5.428 -0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.425 -4.407 -2.063 1.00 0.00 H new ATOM 211 N HIS A 16 4.824 -3.309 -0.592 1.00 0.00 N ATOM 212 CA HIS A 16 6.271 -3.169 -0.488 1.00 0.00 C ATOM 213 C HIS A 16 6.796 -3.944 0.717 1.00 0.00 C ATOM 214 O HIS A 16 7.852 -4.573 0.653 1.00 0.00 O ATOM 215 CB HIS A 16 6.639 -1.693 -0.356 1.00 0.00 C ATOM 216 CG HIS A 16 8.020 -1.448 -0.909 1.00 0.00 C ATOM 217 ND1 HIS A 16 8.971 -0.503 -0.611 1.00 0.00 N flip ATOM 218 CD2 HIS A 16 8.570 -2.234 -1.910 1.00 0.00 C flip ATOM 219 CE1 HIS A 16 10.091 -0.696 -1.414 1.00 0.00 C flip ATOM 220 NE2 HIS A 16 9.797 -1.752 -2.177 1.00 0.00 N flip ATOM 0 H HIS A 16 4.298 -2.464 -0.368 1.00 0.00 H new ATOM 0 HA HIS A 16 6.728 -3.576 -1.390 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.912 -1.081 -0.889 1.00 0.00 H new ATOM 0 HB3 HIS A 16 6.601 -1.394 0.691 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.099 -3.080 -2.389 1.00 0.00 H new ATOM 0 HE1 HIS A 16 11.002 -0.116 -1.419 1.00 0.00 H new ATOM 0 HE2 HIS A 16 10.426 -2.145 -2.877 1.00 0.00 H new ATOM 228 N LEU A 17 6.049 -3.895 1.816 1.00 0.00 N ATOM 229 CA LEU A 17 6.447 -4.596 3.030 1.00 0.00 C ATOM 230 C LEU A 17 6.747 -6.062 2.729 1.00 0.00 C ATOM 231 O LEU A 17 7.656 -6.651 3.314 1.00 0.00 O ATOM 232 CB LEU A 17 5.341 -4.498 4.078 1.00 0.00 C ATOM 233 CG LEU A 17 5.867 -4.971 5.442 1.00 0.00 C ATOM 234 CD1 LEU A 17 6.534 -3.803 6.176 1.00 0.00 C ATOM 235 CD2 LEU A 17 4.701 -5.494 6.285 1.00 0.00 C ATOM 0 H LEU A 17 5.171 -3.381 1.890 1.00 0.00 H new ATOM 0 HA LEU A 17 7.351 -4.127 3.418 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.988 -3.469 4.152 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.488 -5.106 3.777 1.00 0.00 H new ATOM 0 HG LEU A 17 6.597 -5.766 5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.905 -4.145 7.142 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.366 -3.427 5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.806 -3.006 6.328 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.074 -5.830 7.253 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.973 -4.697 6.433 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.225 -6.329 5.770 1.00 0.00 H new ATOM 247 N ALA A 18 5.977 -6.647 1.814 1.00 0.00 N ATOM 248 CA ALA A 18 6.173 -8.042 1.448 1.00 0.00 C ATOM 249 C ALA A 18 7.451 -8.208 0.630 1.00 0.00 C ATOM 250 O ALA A 18 8.118 -9.239 0.707 1.00 0.00 O ATOM 251 CB ALA A 18 4.976 -8.543 0.637 1.00 0.00 C ATOM 0 H ALA A 18 5.219 -6.179 1.318 1.00 0.00 H new ATOM 0 HA ALA A 18 6.262 -8.628 2.362 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.131 -9.588 0.367 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.069 -8.453 1.234 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.875 -7.946 -0.269 1.00 0.00 H new ATOM 257 N SER A 19 7.783 -7.186 -0.152 1.00 0.00 N ATOM 258 CA SER A 19 8.982 -7.232 -0.981 1.00 0.00 C ATOM 259 C SER A 19 10.215 -7.497 -0.120 1.00 0.00 C ATOM 260 O SER A 19 10.966 -8.439 -0.373 1.00 0.00 O ATOM 261 CB SER A 19 9.149 -5.912 -1.738 1.00 0.00 C ATOM 262 OG SER A 19 10.349 -5.272 -1.322 1.00 0.00 O ATOM 0 H SER A 19 7.244 -6.323 -0.229 1.00 0.00 H new ATOM 0 HA SER A 19 8.876 -8.044 -1.700 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.177 -6.098 -2.812 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.294 -5.262 -1.550 1.00 0.00 H new ATOM 0 HG SER A 19 10.455 -4.428 -1.808 1.00 0.00 H new ATOM 268 N LYS A 20 10.417 -6.666 0.898 1.00 0.00 N ATOM 269 CA LYS A 20 11.558 -6.827 1.784 1.00 0.00 C ATOM 270 C LYS A 20 11.635 -8.262 2.296 1.00 0.00 C ATOM 271 O LYS A 20 12.715 -8.850 2.370 1.00 0.00 O ATOM 272 CB LYS A 20 11.432 -5.857 2.965 1.00 0.00 C ATOM 273 CG LYS A 20 10.530 -4.683 2.579 1.00 0.00 C ATOM 274 CD LYS A 20 11.271 -3.797 1.585 1.00 0.00 C ATOM 275 CE LYS A 20 10.274 -2.904 0.844 1.00 0.00 C ATOM 276 NZ LYS A 20 9.212 -2.456 1.789 1.00 0.00 N ATOM 0 H LYS A 20 9.808 -5.880 1.127 1.00 0.00 H new ATOM 0 HA LYS A 20 12.470 -6.607 1.230 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.019 -6.375 3.830 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.417 -5.491 3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.602 -5.049 2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.258 -4.110 3.465 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.005 -3.183 2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.820 -4.413 0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.787 -2.041 0.421 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.829 -3.450 0.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.801 -1.563 1.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.468 -3.181 1.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.625 -2.311 2.732 1.00 0.00 H new ATOM 290 N VAL A 21 10.482 -8.819 2.647 1.00 0.00 N ATOM 291 CA VAL A 21 10.425 -10.184 3.151 1.00 0.00 C ATOM 292 C VAL A 21 10.845 -11.175 2.070 1.00 0.00 C ATOM 293 O VAL A 21 11.662 -12.063 2.311 1.00 0.00 O ATOM 294 CB VAL A 21 9.005 -10.510 3.619 1.00 0.00 C ATOM 295 CG1 VAL A 21 8.944 -11.963 4.092 1.00 0.00 C ATOM 296 CG2 VAL A 21 8.626 -9.583 4.776 1.00 0.00 C ATOM 0 H VAL A 21 9.579 -8.349 2.592 1.00 0.00 H new ATOM 0 HA VAL A 21 11.114 -10.268 3.992 1.00 0.00 H new ATOM 0 HB VAL A 21 8.308 -10.367 2.793 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.932 -12.195 4.425 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.216 -12.625 3.270 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.640 -12.106 4.918 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.615 -9.814 5.111 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.323 -9.727 5.601 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.670 -8.547 4.441 1.00 0.00 H new ATOM 306 N MET A 22 10.276 -11.018 0.878 1.00 0.00 N ATOM 307 CA MET A 22 10.597 -11.905 -0.233 1.00 0.00 C ATOM 308 C MET A 22 12.058 -11.752 -0.642 1.00 0.00 C ATOM 309 O MET A 22 12.742 -12.738 -0.913 1.00 0.00 O ATOM 310 CB MET A 22 9.694 -11.594 -1.427 1.00 0.00 C ATOM 311 CG MET A 22 8.244 -11.936 -1.074 1.00 0.00 C ATOM 312 SD MET A 22 7.135 -11.219 -2.312 1.00 0.00 S ATOM 313 CE MET A 22 5.676 -12.210 -1.910 1.00 0.00 C ATOM 0 H MET A 22 9.596 -10.290 0.659 1.00 0.00 H new ATOM 0 HA MET A 22 10.431 -12.933 0.090 1.00 0.00 H new ATOM 0 HB2 MET A 22 9.776 -10.540 -1.693 1.00 0.00 H new ATOM 0 HB3 MET A 22 10.013 -12.168 -2.297 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.113 -13.017 -1.036 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.999 -11.551 -0.084 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.853 -11.928 -2.566 1.00 0.00 H new ATOM 0 HE2 MET A 22 5.905 -13.267 -2.048 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.390 -12.033 -0.873 1.00 0.00 H new ATOM 323 N ASN A 23 12.529 -10.511 -0.681 1.00 0.00 N ATOM 324 CA ASN A 23 13.911 -10.240 -1.057 1.00 0.00 C ATOM 325 C ASN A 23 14.852 -11.241 -0.393 1.00 0.00 C ATOM 326 O ASN A 23 15.498 -12.039 -1.075 1.00 0.00 O ATOM 327 CB ASN A 23 14.292 -8.819 -0.637 1.00 0.00 C ATOM 328 CG ASN A 23 13.717 -7.809 -1.624 1.00 0.00 C ATOM 329 OD1 ASN A 23 12.556 -8.037 -2.175 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 14.341 -6.785 -1.900 1.00 0.00 N flip ATOM 0 H ASN A 23 11.978 -9.682 -0.458 1.00 0.00 H new ATOM 0 HA ASN A 23 14.003 -10.337 -2.139 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.916 -8.614 0.365 1.00 0.00 H new ATOM 0 HB3 ASN A 23 15.377 -8.722 -0.596 1.00 0.00 H new ATOM 0 HD21 ASN A 23 15.248 -6.609 -1.468 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.951 -6.113 -2.560 1.00 0.00 H new HETATM 337 N NH2 A 24 14.970 -11.247 0.906 1.00 0.00 N TER 340 NH2 A 24