USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=3 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 19 SER OG : rot 180:sc= -0.828 USER MOD Set 1.2: A 23 ASN : amide:sc= -1.02 K(o=-1.8,f=-2.7!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -5.04! C(o=-8.1!,f=-15!) USER MOD Set 2.2: A 20 LYS NZ :NH3+ 132:sc= -3.02! (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 153:sc= -1.08 (180deg=-2.61!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.749 6.087 -2.790 1.00 0.00 N ATOM 2 CA GLY A 1 -14.160 7.356 -3.302 1.00 0.00 C ATOM 3 C GLY A 1 -12.902 7.692 -2.508 1.00 0.00 C ATOM 4 O GLY A 1 -11.822 7.172 -2.790 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.607 5.859 -3.332 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.058 5.317 -2.895 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.994 6.198 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.919 7.256 -4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.884 8.166 -3.215 1.00 0.00 H new ATOM 10 N VAL A 2 -13.049 8.561 -1.514 1.00 0.00 N ATOM 11 CA VAL A 2 -11.918 8.959 -0.685 1.00 0.00 C ATOM 12 C VAL A 2 -11.237 7.733 -0.084 1.00 0.00 C ATOM 13 O VAL A 2 -10.016 7.704 0.071 1.00 0.00 O ATOM 14 CB VAL A 2 -12.392 9.883 0.437 1.00 0.00 C ATOM 15 CG1 VAL A 2 -11.195 10.305 1.291 1.00 0.00 C ATOM 16 CG2 VAL A 2 -13.049 11.126 -0.169 1.00 0.00 C ATOM 0 H VAL A 2 -13.935 9.001 -1.264 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.201 9.489 -1.312 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.115 9.356 1.060 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.533 10.964 2.091 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.726 9.421 1.723 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.472 10.832 0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.387 11.785 0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.326 11.653 -0.792 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.902 10.826 -0.778 1.00 0.00 H new ATOM 26 N VAL A 3 -12.035 6.727 0.256 1.00 0.00 N ATOM 27 CA VAL A 3 -11.499 5.505 0.842 1.00 0.00 C ATOM 28 C VAL A 3 -10.534 4.824 -0.122 1.00 0.00 C ATOM 29 O VAL A 3 -9.533 4.243 0.295 1.00 0.00 O ATOM 30 CB VAL A 3 -12.641 4.547 1.187 1.00 0.00 C ATOM 31 CG1 VAL A 3 -12.092 3.359 1.979 1.00 0.00 C ATOM 32 CG2 VAL A 3 -13.684 5.283 2.032 1.00 0.00 C ATOM 0 H VAL A 3 -13.048 6.733 0.137 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.958 5.768 1.751 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.103 4.187 0.268 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.907 2.677 2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.348 2.835 1.379 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.630 3.717 2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -14.499 4.602 2.279 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.220 5.642 2.951 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.077 6.130 1.469 1.00 0.00 H new ATOM 42 N ASP A 4 -10.840 4.898 -1.411 1.00 0.00 N ATOM 43 CA ASP A 4 -9.992 4.282 -2.424 1.00 0.00 C ATOM 44 C ASP A 4 -8.661 5.021 -2.538 1.00 0.00 C ATOM 45 O ASP A 4 -7.636 4.423 -2.861 1.00 0.00 O ATOM 46 CB ASP A 4 -10.704 4.296 -3.779 1.00 0.00 C ATOM 47 CG ASP A 4 -9.763 3.796 -4.870 1.00 0.00 C ATOM 48 OD1 ASP A 4 -8.818 3.099 -4.537 1.00 0.00 O ATOM 49 OD2 ASP A 4 -10.001 4.118 -6.023 1.00 0.00 O ATOM 0 H ASP A 4 -11.663 5.375 -1.778 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.795 3.252 -2.126 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -11.593 3.667 -3.738 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.039 5.307 -4.012 1.00 0.00 H new ATOM 54 N ILE A 5 -8.687 6.324 -2.281 1.00 0.00 N ATOM 55 CA ILE A 5 -7.481 7.133 -2.370 1.00 0.00 C ATOM 56 C ILE A 5 -6.594 6.940 -1.146 1.00 0.00 C ATOM 57 O ILE A 5 -5.373 6.840 -1.262 1.00 0.00 O ATOM 58 CB ILE A 5 -7.852 8.611 -2.508 1.00 0.00 C ATOM 59 CG1 ILE A 5 -8.629 8.819 -3.811 1.00 0.00 C ATOM 60 CG2 ILE A 5 -6.578 9.458 -2.533 1.00 0.00 C ATOM 61 CD1 ILE A 5 -9.193 10.241 -3.848 1.00 0.00 C ATOM 0 H ILE A 5 -9.525 6.839 -2.011 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.925 6.811 -3.250 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.470 8.912 -1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.975 8.653 -4.667 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.439 8.093 -3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.843 10.511 -2.631 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.023 9.308 -1.607 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.959 9.159 -3.379 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.746 10.389 -4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.861 10.390 -3.000 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.374 10.959 -3.795 1.00 0.00 H new ATOM 73 N LEU A 6 -7.213 6.901 0.024 1.00 0.00 N ATOM 74 CA LEU A 6 -6.472 6.734 1.263 1.00 0.00 C ATOM 75 C LEU A 6 -5.847 5.340 1.341 1.00 0.00 C ATOM 76 O LEU A 6 -4.709 5.188 1.787 1.00 0.00 O ATOM 77 CB LEU A 6 -7.404 7.003 2.459 1.00 0.00 C ATOM 78 CG LEU A 6 -8.047 5.703 2.972 1.00 0.00 C ATOM 79 CD1 LEU A 6 -7.036 4.893 3.804 1.00 0.00 C ATOM 80 CD2 LEU A 6 -9.260 6.049 3.848 1.00 0.00 C ATOM 0 H LEU A 6 -8.223 6.982 0.141 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.654 7.454 1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.839 7.474 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.184 7.705 2.164 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.360 5.104 2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.508 3.977 4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.174 4.641 3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.709 5.487 4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.719 5.130 4.214 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.937 6.655 4.694 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.987 6.608 3.259 1.00 0.00 H new ATOM 92 N LYS A 7 -6.587 4.328 0.896 1.00 0.00 N ATOM 93 CA LYS A 7 -6.070 2.957 0.916 1.00 0.00 C ATOM 94 C LYS A 7 -5.129 2.737 -0.268 1.00 0.00 C ATOM 95 O LYS A 7 -4.195 1.940 -0.191 1.00 0.00 O ATOM 96 CB LYS A 7 -7.229 1.920 0.921 1.00 0.00 C ATOM 97 CG LYS A 7 -7.035 0.857 -0.173 1.00 0.00 C ATOM 98 CD LYS A 7 -7.368 1.456 -1.549 1.00 0.00 C ATOM 99 CE LYS A 7 -8.659 0.833 -2.089 1.00 0.00 C ATOM 100 NZ LYS A 7 -9.770 1.084 -1.128 1.00 0.00 N ATOM 0 H LYS A 7 -7.531 4.425 0.522 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.505 2.811 1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.282 1.436 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.179 2.433 0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.007 0.496 -0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.676 -0.002 0.024 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.482 2.537 -1.467 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.548 1.274 -2.243 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.902 1.259 -3.062 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.525 -0.239 -2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.676 1.094 -1.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.786 0.331 -0.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.625 2.002 -0.662 1.00 0.00 H new ATOM 114 N GLY A 8 -5.378 3.456 -1.358 1.00 0.00 N ATOM 115 CA GLY A 8 -4.544 3.333 -2.549 1.00 0.00 C ATOM 116 C GLY A 8 -3.097 3.698 -2.241 1.00 0.00 C ATOM 117 O GLY A 8 -2.175 2.950 -2.563 1.00 0.00 O ATOM 0 H GLY A 8 -6.144 4.125 -1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.593 2.312 -2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.928 3.983 -3.335 1.00 0.00 H new ATOM 121 N ALA A 9 -2.903 4.855 -1.616 1.00 0.00 N ATOM 122 CA ALA A 9 -1.563 5.311 -1.272 1.00 0.00 C ATOM 123 C ALA A 9 -0.905 4.351 -0.284 1.00 0.00 C ATOM 124 O ALA A 9 0.276 4.032 -0.407 1.00 0.00 O ATOM 125 CB ALA A 9 -1.629 6.711 -0.658 1.00 0.00 C ATOM 0 H ALA A 9 -3.652 5.490 -1.339 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.966 5.341 -2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.623 7.045 -0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.070 7.403 -1.376 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.241 6.684 0.243 1.00 0.00 H new ATOM 131 N ALA A 10 -1.678 3.897 0.697 1.00 0.00 N ATOM 132 CA ALA A 10 -1.161 2.978 1.702 1.00 0.00 C ATOM 133 C ALA A 10 -0.706 1.672 1.058 1.00 0.00 C ATOM 134 O ALA A 10 0.318 1.106 1.439 1.00 0.00 O ATOM 135 CB ALA A 10 -2.239 2.685 2.746 1.00 0.00 C ATOM 0 H ALA A 10 -2.659 4.149 0.817 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.304 3.447 2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.844 1.997 3.494 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.539 3.614 3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.104 2.234 2.259 1.00 0.00 H new ATOM 141 N LYS A 11 -1.472 1.199 0.080 1.00 0.00 N ATOM 142 CA LYS A 11 -1.139 -0.036 -0.608 1.00 0.00 C ATOM 143 C LYS A 11 0.280 0.025 -1.158 1.00 0.00 C ATOM 144 O LYS A 11 0.976 -0.988 -1.232 1.00 0.00 O ATOM 145 CB LYS A 11 -2.136 -0.261 -1.748 1.00 0.00 C ATOM 146 CG LYS A 11 -3.284 -1.152 -1.264 1.00 0.00 C ATOM 147 CD LYS A 11 -4.389 -1.185 -2.323 1.00 0.00 C ATOM 148 CE LYS A 11 -3.856 -1.824 -3.607 1.00 0.00 C ATOM 149 NZ LYS A 11 -4.998 -2.313 -4.429 1.00 0.00 N ATOM 0 H LYS A 11 -2.324 1.653 -0.250 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.196 -0.865 0.097 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.527 0.695 -2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.634 -0.727 -2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.919 -2.161 -1.073 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.680 -0.773 -0.322 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.244 -1.750 -1.952 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.740 -0.174 -2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.272 -1.098 -4.172 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.188 -2.651 -3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.636 -2.747 -5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.537 -3.019 -3.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.619 -1.514 -4.671 1.00 0.00 H new ATOM 163 N ASP A 12 0.698 1.222 -1.541 1.00 0.00 N ATOM 164 CA ASP A 12 2.037 1.418 -2.084 1.00 0.00 C ATOM 165 C ASP A 12 3.093 1.040 -1.051 1.00 0.00 C ATOM 166 O ASP A 12 3.978 0.228 -1.321 1.00 0.00 O ATOM 167 CB ASP A 12 2.226 2.878 -2.498 1.00 0.00 C ATOM 168 CG ASP A 12 3.557 3.046 -3.222 1.00 0.00 C ATOM 169 OD1 ASP A 12 3.646 2.623 -4.363 1.00 0.00 O ATOM 170 OD2 ASP A 12 4.468 3.597 -2.626 1.00 0.00 O ATOM 0 H ASP A 12 0.134 2.070 -1.487 1.00 0.00 H new ATOM 0 HA ASP A 12 2.152 0.776 -2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.408 3.189 -3.147 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.197 3.521 -1.618 1.00 0.00 H new ATOM 175 N ILE A 13 2.993 1.634 0.135 1.00 0.00 N ATOM 176 CA ILE A 13 3.945 1.351 1.200 1.00 0.00 C ATOM 177 C ILE A 13 3.820 -0.100 1.658 1.00 0.00 C ATOM 178 O ILE A 13 4.797 -0.847 1.658 1.00 0.00 O ATOM 179 CB ILE A 13 3.698 2.285 2.386 1.00 0.00 C ATOM 180 CG1 ILE A 13 3.581 3.726 1.883 1.00 0.00 C ATOM 181 CG2 ILE A 13 4.867 2.183 3.367 1.00 0.00 C ATOM 182 CD1 ILE A 13 3.303 4.657 3.064 1.00 0.00 C ATOM 0 H ILE A 13 2.268 2.309 0.380 1.00 0.00 H new ATOM 0 HA ILE A 13 4.951 1.514 0.814 1.00 0.00 H new ATOM 0 HB ILE A 13 2.775 1.998 2.889 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.502 4.023 1.381 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.779 3.802 1.149 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.692 2.848 4.212 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.953 1.157 3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.790 2.471 2.864 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.220 5.683 2.706 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.371 4.364 3.547 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.120 4.588 3.782 1.00 0.00 H new ATOM 194 N ALA A 14 2.610 -0.489 2.046 1.00 0.00 N ATOM 195 CA ALA A 14 2.368 -1.852 2.505 1.00 0.00 C ATOM 196 C ALA A 14 2.732 -2.855 1.416 1.00 0.00 C ATOM 197 O ALA A 14 3.355 -3.882 1.687 1.00 0.00 O ATOM 198 CB ALA A 14 0.897 -2.020 2.887 1.00 0.00 C ATOM 0 H ALA A 14 1.788 0.115 2.052 1.00 0.00 H new ATOM 0 HA ALA A 14 2.993 -2.039 3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.724 -3.040 3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.647 -1.322 3.686 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.270 -1.817 2.019 1.00 0.00 H new ATOM 204 N GLY A 15 2.339 -2.552 0.183 1.00 0.00 N ATOM 205 CA GLY A 15 2.628 -3.436 -0.940 1.00 0.00 C ATOM 206 C GLY A 15 4.131 -3.636 -1.100 1.00 0.00 C ATOM 207 O GLY A 15 4.592 -4.735 -1.408 1.00 0.00 O ATOM 0 H GLY A 15 1.823 -1.707 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.143 -4.400 -0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.213 -3.015 -1.856 1.00 0.00 H new ATOM 211 N HIS A 16 4.891 -2.565 -0.889 1.00 0.00 N ATOM 212 CA HIS A 16 6.341 -2.636 -1.012 1.00 0.00 C ATOM 213 C HIS A 16 6.938 -3.407 0.160 1.00 0.00 C ATOM 214 O HIS A 16 7.810 -4.256 -0.022 1.00 0.00 O ATOM 215 CB HIS A 16 6.925 -1.227 -1.055 1.00 0.00 C ATOM 216 CG HIS A 16 8.207 -1.226 -1.844 1.00 0.00 C ATOM 217 ND1 HIS A 16 8.354 -1.948 -3.018 1.00 0.00 N ATOM 218 CD2 HIS A 16 9.410 -0.595 -1.640 1.00 0.00 C ATOM 219 CE1 HIS A 16 9.603 -1.736 -3.472 1.00 0.00 C ATOM 220 NE2 HIS A 16 10.289 -0.917 -2.670 1.00 0.00 N ATOM 0 H HIS A 16 4.530 -1.646 -0.634 1.00 0.00 H new ATOM 0 HA HIS A 16 6.588 -3.158 -1.936 1.00 0.00 H new ATOM 0 HB2 HIS A 16 6.209 -0.541 -1.508 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.111 -0.870 -0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 16 9.639 0.053 -0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 16 10.002 -2.175 -4.375 1.00 0.00 H new ATOM 0 HE2 HIS A 16 11.250 -0.597 -2.787 1.00 0.00 H new ATOM 228 N LEU A 17 6.460 -3.107 1.364 1.00 0.00 N ATOM 229 CA LEU A 17 6.954 -3.782 2.557 1.00 0.00 C ATOM 230 C LEU A 17 6.884 -5.292 2.372 1.00 0.00 C ATOM 231 O LEU A 17 7.822 -6.014 2.711 1.00 0.00 O ATOM 232 CB LEU A 17 6.124 -3.365 3.769 1.00 0.00 C ATOM 233 CG LEU A 17 6.521 -4.197 4.996 1.00 0.00 C ATOM 234 CD1 LEU A 17 8.031 -4.093 5.229 1.00 0.00 C ATOM 235 CD2 LEU A 17 5.779 -3.666 6.224 1.00 0.00 C ATOM 0 H LEU A 17 5.738 -2.408 1.538 1.00 0.00 H new ATOM 0 HA LEU A 17 7.993 -3.496 2.721 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.275 -2.305 3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.064 -3.500 3.557 1.00 0.00 H new ATOM 0 HG LEU A 17 6.257 -5.241 4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.306 -4.686 6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.561 -4.468 4.353 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.302 -3.051 5.398 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.057 -4.253 7.099 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.047 -2.622 6.388 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.704 -3.744 6.061 1.00 0.00 H new ATOM 247 N ALA A 18 5.768 -5.761 1.824 1.00 0.00 N ATOM 248 CA ALA A 18 5.588 -7.187 1.589 1.00 0.00 C ATOM 249 C ALA A 18 6.635 -7.693 0.603 1.00 0.00 C ATOM 250 O ALA A 18 7.071 -8.842 0.681 1.00 0.00 O ATOM 251 CB ALA A 18 4.188 -7.453 1.034 1.00 0.00 C ATOM 0 H ALA A 18 4.981 -5.179 1.537 1.00 0.00 H new ATOM 0 HA ALA A 18 5.705 -7.715 2.535 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.062 -8.522 0.861 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.441 -7.111 1.751 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.061 -6.916 0.094 1.00 0.00 H new ATOM 257 N SER A 19 7.035 -6.826 -0.322 1.00 0.00 N ATOM 258 CA SER A 19 8.035 -7.195 -1.317 1.00 0.00 C ATOM 259 C SER A 19 9.332 -7.618 -0.635 1.00 0.00 C ATOM 260 O SER A 19 9.877 -8.683 -0.926 1.00 0.00 O ATOM 261 CB SER A 19 8.303 -6.013 -2.254 1.00 0.00 C ATOM 262 OG SER A 19 9.567 -5.441 -1.947 1.00 0.00 O ATOM 0 H SER A 19 6.685 -5.871 -0.403 1.00 0.00 H new ATOM 0 HA SER A 19 7.654 -8.034 -1.899 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.285 -6.347 -3.292 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.518 -5.265 -2.146 1.00 0.00 H new ATOM 0 HG SER A 19 9.739 -4.686 -2.548 1.00 0.00 H new ATOM 268 N LYS A 20 9.819 -6.782 0.276 1.00 0.00 N ATOM 269 CA LYS A 20 11.047 -7.083 0.994 1.00 0.00 C ATOM 270 C LYS A 20 10.983 -8.486 1.594 1.00 0.00 C ATOM 271 O LYS A 20 11.972 -9.220 1.588 1.00 0.00 O ATOM 272 CB LYS A 20 11.256 -6.049 2.106 1.00 0.00 C ATOM 273 CG LYS A 20 10.588 -4.729 1.719 1.00 0.00 C ATOM 274 CD LYS A 20 11.421 -4.049 0.640 1.00 0.00 C ATOM 275 CE LYS A 20 10.584 -2.985 -0.073 1.00 0.00 C ATOM 276 NZ LYS A 20 11.485 -2.075 -0.835 1.00 0.00 N ATOM 0 H LYS A 20 9.383 -5.896 0.532 1.00 0.00 H new ATOM 0 HA LYS A 20 11.884 -7.042 0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.837 -6.418 3.042 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.322 -5.892 2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.577 -4.911 1.355 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.501 -4.081 2.591 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.304 -3.591 1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.774 -4.788 -0.079 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.872 -3.459 -0.749 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.004 -2.416 0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.120 -1.954 -1.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.525 -1.150 -0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.440 -2.485 -0.875 1.00 0.00 H new ATOM 290 N VAL A 21 9.815 -8.848 2.110 1.00 0.00 N ATOM 291 CA VAL A 21 9.631 -10.163 2.710 1.00 0.00 C ATOM 292 C VAL A 21 9.832 -11.260 1.670 1.00 0.00 C ATOM 293 O VAL A 21 10.546 -12.234 1.910 1.00 0.00 O ATOM 294 CB VAL A 21 8.228 -10.274 3.309 1.00 0.00 C ATOM 295 CG1 VAL A 21 8.115 -11.571 4.111 1.00 0.00 C ATOM 296 CG2 VAL A 21 7.973 -9.080 4.232 1.00 0.00 C ATOM 0 H VAL A 21 8.986 -8.254 2.125 1.00 0.00 H new ATOM 0 HA VAL A 21 10.372 -10.287 3.500 1.00 0.00 H new ATOM 0 HB VAL A 21 7.490 -10.279 2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.115 -11.649 4.537 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.297 -12.422 3.454 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.852 -11.568 4.914 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.973 -9.158 4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.711 -9.076 5.034 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.052 -8.155 3.661 1.00 0.00 H new ATOM 306 N MET A 22 9.197 -11.097 0.515 1.00 0.00 N ATOM 307 CA MET A 22 9.312 -12.080 -0.555 1.00 0.00 C ATOM 308 C MET A 22 10.737 -12.120 -1.096 1.00 0.00 C ATOM 309 O MET A 22 11.296 -13.192 -1.326 1.00 0.00 O ATOM 310 CB MET A 22 8.343 -11.740 -1.688 1.00 0.00 C ATOM 311 CG MET A 22 6.905 -11.819 -1.173 1.00 0.00 C ATOM 312 SD MET A 22 5.799 -10.988 -2.341 1.00 0.00 S ATOM 313 CE MET A 22 4.286 -11.121 -1.357 1.00 0.00 C ATOM 0 H MET A 22 8.601 -10.299 0.296 1.00 0.00 H new ATOM 0 HA MET A 22 9.062 -13.060 -0.148 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.549 -10.740 -2.069 1.00 0.00 H new ATOM 0 HB3 MET A 22 8.481 -12.432 -2.519 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.607 -12.861 -1.052 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.833 -11.351 -0.191 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.458 -10.663 -1.898 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.062 -12.172 -1.174 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.425 -10.608 -0.405 1.00 0.00 H new ATOM 323 N ASN A 23 11.318 -10.943 -1.296 1.00 0.00 N ATOM 324 CA ASN A 23 12.681 -10.849 -1.808 1.00 0.00 C ATOM 325 C ASN A 23 13.578 -11.890 -1.146 1.00 0.00 C ATOM 326 O ASN A 23 14.559 -12.339 -1.738 1.00 0.00 O ATOM 327 CB ASN A 23 13.234 -9.449 -1.542 1.00 0.00 C ATOM 328 CG ASN A 23 12.635 -8.453 -2.531 1.00 0.00 C ATOM 329 OD1 ASN A 23 12.272 -8.827 -3.646 1.00 0.00 O ATOM 330 ND2 ASN A 23 12.510 -7.201 -2.187 1.00 0.00 N ATOM 0 H ASN A 23 10.870 -10.045 -1.113 1.00 0.00 H new ATOM 0 HA ASN A 23 12.663 -11.038 -2.881 1.00 0.00 H new ATOM 0 HB2 ASN A 23 13.001 -9.145 -0.521 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.320 -9.455 -1.633 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.111 -6.529 -2.843 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.812 -6.894 -1.262 1.00 0.00 H new HETATM 337 N NH2 A 24 13.299 -12.304 0.060 1.00 0.00 N TER 340 NH2 A 24