USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ -173:sc= -0.159 (180deg=-0.19) USER MOD Single : A 7 LYS NZ :NH3+ 145:sc= -0.0434 (180deg=-0.812) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= -0.0284 (180deg=-0.307) USER MOD Single : A 16 HIS : no HD1:sc= -3.92! C(o=-3.9!,f=-5.4!) USER MOD Single : A 19 SER OG : rot -96:sc= 1.1 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -4.98! C(o=-6.7!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.978 -16.894 5.172 1.00 0.00 N ATOM 2 CA GLY A 1 -2.627 -16.247 3.876 1.00 0.00 C ATOM 3 C GLY A 1 -3.343 -14.906 3.766 1.00 0.00 C ATOM 4 O GLY A 1 -3.071 -14.117 2.861 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.400 -17.749 5.301 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.794 -16.231 5.952 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.985 -17.154 5.169 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.549 -16.102 3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.913 -16.893 3.046 1.00 0.00 H new ATOM 10 N VAL A 2 -4.261 -14.654 4.694 1.00 0.00 N ATOM 11 CA VAL A 2 -5.012 -13.411 4.697 1.00 0.00 C ATOM 12 C VAL A 2 -4.072 -12.210 4.641 1.00 0.00 C ATOM 13 O VAL A 2 -4.381 -11.196 4.015 1.00 0.00 O ATOM 14 CB VAL A 2 -5.869 -13.344 5.960 1.00 0.00 C ATOM 15 CG1 VAL A 2 -6.578 -14.684 6.165 1.00 0.00 C ATOM 16 CG2 VAL A 2 -4.979 -13.050 7.172 1.00 0.00 C ATOM 0 H VAL A 2 -4.500 -15.295 5.451 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.652 -13.383 3.815 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.609 -12.550 5.853 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.190 -14.638 7.066 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.214 -14.895 5.305 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.836 -15.476 6.270 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.593 -13.003 8.071 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.238 -13.842 7.280 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.472 -12.096 7.028 1.00 0.00 H new ATOM 26 N VAL A 3 -2.924 -12.333 5.299 1.00 0.00 N ATOM 27 CA VAL A 3 -1.947 -11.251 5.317 1.00 0.00 C ATOM 28 C VAL A 3 -1.541 -10.874 3.896 1.00 0.00 C ATOM 29 O VAL A 3 -1.480 -9.694 3.550 1.00 0.00 O ATOM 30 CB VAL A 3 -0.711 -11.677 6.108 1.00 0.00 C ATOM 31 CG1 VAL A 3 0.279 -10.513 6.175 1.00 0.00 C ATOM 32 CG2 VAL A 3 -1.127 -12.073 7.527 1.00 0.00 C ATOM 0 H VAL A 3 -2.649 -13.164 5.823 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.401 -10.383 5.795 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.239 -12.527 5.615 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.161 -10.817 6.739 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.575 -10.228 5.165 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.192 -9.663 6.668 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.246 -12.377 8.093 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.598 -11.222 8.019 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.833 -12.902 7.481 1.00 0.00 H new ATOM 42 N ASP A 4 -1.265 -11.884 3.077 1.00 0.00 N ATOM 43 CA ASP A 4 -0.866 -11.646 1.695 1.00 0.00 C ATOM 44 C ASP A 4 -1.904 -10.787 0.980 1.00 0.00 C ATOM 45 O ASP A 4 -1.559 -9.886 0.215 1.00 0.00 O ATOM 46 CB ASP A 4 -0.708 -12.978 0.960 1.00 0.00 C ATOM 47 CG ASP A 4 -0.048 -12.750 -0.396 1.00 0.00 C ATOM 48 OD1 ASP A 4 -0.771 -12.626 -1.371 1.00 0.00 O ATOM 49 OD2 ASP A 4 1.170 -12.704 -0.440 1.00 0.00 O ATOM 0 H ASP A 4 -1.310 -12.867 3.344 1.00 0.00 H new ATOM 0 HA ASP A 4 0.088 -11.118 1.697 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.105 -13.663 1.557 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.683 -13.446 0.825 1.00 0.00 H new ATOM 54 N ILE A 5 -3.178 -11.070 1.235 1.00 0.00 N ATOM 55 CA ILE A 5 -4.257 -10.314 0.610 1.00 0.00 C ATOM 56 C ILE A 5 -4.310 -8.898 1.172 1.00 0.00 C ATOM 57 O ILE A 5 -4.316 -7.921 0.423 1.00 0.00 O ATOM 58 CB ILE A 5 -5.596 -11.011 0.855 1.00 0.00 C ATOM 59 CG1 ILE A 5 -5.580 -12.392 0.194 1.00 0.00 C ATOM 60 CG2 ILE A 5 -6.724 -10.172 0.252 1.00 0.00 C ATOM 61 CD1 ILE A 5 -6.796 -13.196 0.659 1.00 0.00 C ATOM 0 H ILE A 5 -3.486 -11.811 1.865 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.066 -10.263 -0.462 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.758 -11.122 1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.593 -12.288 -0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.662 -12.920 0.452 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.679 -10.668 0.426 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.736 -9.188 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.562 -10.062 -0.820 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.784 -14.179 0.188 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.763 -13.312 1.742 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.709 -12.670 0.378 1.00 0.00 H new ATOM 73 N LEU A 6 -4.348 -8.795 2.497 1.00 0.00 N ATOM 74 CA LEU A 6 -4.400 -7.493 3.151 1.00 0.00 C ATOM 75 C LEU A 6 -3.197 -6.646 2.747 1.00 0.00 C ATOM 76 O LEU A 6 -3.349 -5.554 2.200 1.00 0.00 O ATOM 77 CB LEU A 6 -4.419 -7.675 4.673 1.00 0.00 C ATOM 78 CG LEU A 6 -5.135 -6.492 5.330 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.145 -6.682 6.848 1.00 0.00 C ATOM 80 CD2 LEU A 6 -4.402 -5.191 4.984 1.00 0.00 C ATOM 0 H LEU A 6 -4.344 -9.591 3.134 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.310 -6.981 2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.924 -8.606 4.930 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.400 -7.750 5.052 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.160 -6.439 4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.655 -5.840 7.317 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.668 -7.606 7.096 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.120 -6.735 7.215 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.913 -4.350 5.452 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.377 -5.242 5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.394 -5.054 3.903 1.00 0.00 H new ATOM 92 N LYS A 7 -2.001 -7.158 3.020 1.00 0.00 N ATOM 93 CA LYS A 7 -0.781 -6.450 2.685 1.00 0.00 C ATOM 94 C LYS A 7 -0.766 -6.072 1.207 1.00 0.00 C ATOM 95 O LYS A 7 -0.395 -4.955 0.845 1.00 0.00 O ATOM 96 CB LYS A 7 0.417 -7.345 3.011 1.00 0.00 C ATOM 97 CG LYS A 7 1.613 -6.486 3.427 1.00 0.00 C ATOM 98 CD LYS A 7 1.330 -5.853 4.797 1.00 0.00 C ATOM 99 CE LYS A 7 2.523 -6.074 5.731 1.00 0.00 C ATOM 100 NZ LYS A 7 3.768 -5.589 5.070 1.00 0.00 N ATOM 0 H LYS A 7 -1.856 -8.061 3.472 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.727 -5.531 3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.158 -8.036 3.814 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.677 -7.949 2.142 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.515 -7.096 3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.793 -5.709 2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.140 -4.786 4.682 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.431 -6.291 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.367 -5.543 6.670 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.617 -7.132 5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.404 -5.181 5.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.243 -6.385 4.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.527 -4.862 4.366 1.00 0.00 H new ATOM 114 N GLY A 8 -1.175 -7.009 0.357 1.00 0.00 N ATOM 115 CA GLY A 8 -1.205 -6.759 -1.079 1.00 0.00 C ATOM 116 C GLY A 8 -2.101 -5.571 -1.401 1.00 0.00 C ATOM 117 O GLY A 8 -1.921 -4.896 -2.414 1.00 0.00 O ATOM 0 H GLY A 8 -1.487 -7.940 0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.195 -6.567 -1.441 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.567 -7.645 -1.600 1.00 0.00 H new ATOM 121 N ALA A 9 -3.063 -5.325 -0.525 1.00 0.00 N ATOM 122 CA ALA A 9 -3.990 -4.214 -0.708 1.00 0.00 C ATOM 123 C ALA A 9 -3.327 -2.896 -0.322 1.00 0.00 C ATOM 124 O ALA A 9 -3.425 -1.905 -1.046 1.00 0.00 O ATOM 125 CB ALA A 9 -5.240 -4.430 0.147 1.00 0.00 C ATOM 0 H ALA A 9 -3.224 -5.877 0.318 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.274 -4.171 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.927 -3.596 0.004 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.729 -5.358 -0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.956 -4.491 1.198 1.00 0.00 H new ATOM 131 N ALA A 10 -2.654 -2.892 0.824 1.00 0.00 N ATOM 132 CA ALA A 10 -1.978 -1.691 1.299 1.00 0.00 C ATOM 133 C ALA A 10 -0.960 -1.205 0.273 1.00 0.00 C ATOM 134 O ALA A 10 -0.723 -0.005 0.139 1.00 0.00 O ATOM 135 CB ALA A 10 -1.271 -1.980 2.624 1.00 0.00 C ATOM 0 H ALA A 10 -2.563 -3.702 1.437 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.726 -0.912 1.448 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.768 -1.078 2.972 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.004 -2.297 3.366 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.536 -2.772 2.479 1.00 0.00 H new ATOM 141 N LYS A 11 -0.361 -2.146 -0.448 1.00 0.00 N ATOM 142 CA LYS A 11 0.631 -1.802 -1.459 1.00 0.00 C ATOM 143 C LYS A 11 0.023 -0.887 -2.518 1.00 0.00 C ATOM 144 O LYS A 11 0.647 0.084 -2.946 1.00 0.00 O ATOM 145 CB LYS A 11 1.159 -3.070 -2.121 1.00 0.00 C ATOM 146 CG LYS A 11 2.493 -2.775 -2.810 1.00 0.00 C ATOM 147 CD LYS A 11 2.834 -3.916 -3.771 1.00 0.00 C ATOM 148 CE LYS A 11 4.186 -3.638 -4.431 1.00 0.00 C ATOM 149 NZ LYS A 11 5.270 -3.770 -3.418 1.00 0.00 N ATOM 0 H LYS A 11 -0.543 -3.145 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 11 1.453 -1.277 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.290 -3.854 -1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.437 -3.440 -2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.433 -1.833 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.282 -2.664 -2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.868 -4.863 -3.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.058 -4.010 -4.531 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.353 -4.337 -5.251 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.194 -2.636 -4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.186 -3.869 -3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.286 -2.923 -2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.096 -4.610 -2.831 1.00 0.00 H new ATOM 163 N ASP A 12 -1.196 -1.207 -2.936 1.00 0.00 N ATOM 164 CA ASP A 12 -1.881 -0.410 -3.948 1.00 0.00 C ATOM 165 C ASP A 12 -2.329 0.930 -3.371 1.00 0.00 C ATOM 166 O ASP A 12 -2.185 1.971 -4.012 1.00 0.00 O ATOM 167 CB ASP A 12 -3.098 -1.172 -4.476 1.00 0.00 C ATOM 168 CG ASP A 12 -3.701 -0.431 -5.664 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.770 0.786 -5.605 1.00 0.00 O ATOM 170 OD2 ASP A 12 -4.085 -1.091 -6.616 1.00 0.00 O ATOM 0 H ASP A 12 -1.728 -2.007 -2.593 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.184 -0.223 -4.765 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.806 -2.179 -4.775 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.842 -1.277 -3.687 1.00 0.00 H new ATOM 175 N ILE A 13 -2.878 0.896 -2.161 1.00 0.00 N ATOM 176 CA ILE A 13 -3.349 2.115 -1.513 1.00 0.00 C ATOM 177 C ILE A 13 -2.175 3.003 -1.109 1.00 0.00 C ATOM 178 O ILE A 13 -2.120 4.177 -1.473 1.00 0.00 O ATOM 179 CB ILE A 13 -4.171 1.762 -0.272 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.401 0.953 -0.690 1.00 0.00 C ATOM 181 CG2 ILE A 13 -4.620 3.048 0.425 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.032 0.309 0.546 1.00 0.00 C ATOM 0 H ILE A 13 -3.007 0.045 -1.613 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.972 2.659 -2.223 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.562 1.172 0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.124 1.601 -1.185 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.117 0.184 -1.409 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.206 2.797 1.309 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.745 3.626 0.722 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.230 3.638 -0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.908 -0.267 0.249 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.307 -0.352 1.022 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.331 1.087 1.249 1.00 0.00 H new ATOM 194 N ALA A 14 -1.242 2.435 -0.353 1.00 0.00 N ATOM 195 CA ALA A 14 -0.075 3.186 0.096 1.00 0.00 C ATOM 196 C ALA A 14 0.817 3.554 -1.084 1.00 0.00 C ATOM 197 O ALA A 14 1.528 4.559 -1.048 1.00 0.00 O ATOM 198 CB ALA A 14 0.725 2.355 1.101 1.00 0.00 C ATOM 0 H ALA A 14 -1.270 1.465 -0.040 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.421 4.103 0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.595 2.922 1.432 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.097 2.120 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.054 1.430 0.628 1.00 0.00 H new ATOM 204 N GLY A 15 0.776 2.735 -2.130 1.00 0.00 N ATOM 205 CA GLY A 15 1.586 2.987 -3.315 1.00 0.00 C ATOM 206 C GLY A 15 1.228 4.328 -3.944 1.00 0.00 C ATOM 207 O GLY A 15 2.101 5.160 -4.194 1.00 0.00 O ATOM 0 H GLY A 15 0.195 1.898 -2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.642 2.977 -3.047 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.434 2.188 -4.041 1.00 0.00 H new ATOM 211 N HIS A 16 -0.060 4.531 -4.199 1.00 0.00 N ATOM 212 CA HIS A 16 -0.523 5.775 -4.802 1.00 0.00 C ATOM 213 C HIS A 16 -0.277 6.952 -3.860 1.00 0.00 C ATOM 214 O HIS A 16 0.145 8.027 -4.287 1.00 0.00 O ATOM 215 CB HIS A 16 -2.020 5.665 -5.136 1.00 0.00 C ATOM 216 CG HIS A 16 -2.843 6.372 -4.090 1.00 0.00 C ATOM 217 ND1 HIS A 16 -2.821 7.750 -3.939 1.00 0.00 N ATOM 218 CD2 HIS A 16 -3.716 5.906 -3.138 1.00 0.00 C ATOM 219 CE1 HIS A 16 -3.656 8.062 -2.932 1.00 0.00 C ATOM 220 NE2 HIS A 16 -4.228 6.975 -2.408 1.00 0.00 N ATOM 0 H HIS A 16 -0.797 3.855 -3.999 1.00 0.00 H new ATOM 0 HA HIS A 16 0.036 5.949 -5.721 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.214 6.100 -6.116 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.311 4.616 -5.190 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.967 4.868 -2.980 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.841 9.069 -2.589 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.896 6.936 -1.638 1.00 0.00 H new ATOM 228 N LEU A 17 -0.552 6.738 -2.579 1.00 0.00 N ATOM 229 CA LEU A 17 -0.367 7.780 -1.579 1.00 0.00 C ATOM 230 C LEU A 17 1.101 8.188 -1.481 1.00 0.00 C ATOM 231 O LEU A 17 1.444 9.352 -1.684 1.00 0.00 O ATOM 232 CB LEU A 17 -0.858 7.275 -0.224 1.00 0.00 C ATOM 233 CG LEU A 17 -1.278 8.455 0.659 1.00 0.00 C ATOM 234 CD1 LEU A 17 -1.799 7.927 1.997 1.00 0.00 C ATOM 235 CD2 LEU A 17 -0.073 9.370 0.905 1.00 0.00 C ATOM 0 H LEU A 17 -0.903 5.854 -2.210 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.944 8.656 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.700 6.598 -0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.069 6.706 0.268 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.064 9.021 0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.098 8.765 2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.658 7.279 1.823 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.012 7.361 2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.375 10.208 1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.715 8.807 1.405 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.299 9.746 -0.048 1.00 0.00 H new ATOM 247 N ALA A 18 1.962 7.227 -1.167 1.00 0.00 N ATOM 248 CA ALA A 18 3.389 7.505 -1.041 1.00 0.00 C ATOM 249 C ALA A 18 3.958 8.034 -2.354 1.00 0.00 C ATOM 250 O ALA A 18 5.054 8.594 -2.383 1.00 0.00 O ATOM 251 CB ALA A 18 4.134 6.232 -0.637 1.00 0.00 C ATOM 0 H ALA A 18 1.701 6.256 -0.996 1.00 0.00 H new ATOM 0 HA ALA A 18 3.522 8.266 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.199 6.447 -0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.752 5.875 0.319 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.983 5.465 -1.397 1.00 0.00 H new ATOM 257 N SER A 19 3.212 7.849 -3.436 1.00 0.00 N ATOM 258 CA SER A 19 3.656 8.308 -4.746 1.00 0.00 C ATOM 259 C SER A 19 3.898 9.815 -4.743 1.00 0.00 C ATOM 260 O SER A 19 4.829 10.303 -5.383 1.00 0.00 O ATOM 261 CB SER A 19 2.604 7.957 -5.800 1.00 0.00 C ATOM 262 OG SER A 19 1.795 9.096 -6.058 1.00 0.00 O ATOM 0 H SER A 19 2.302 7.387 -3.433 1.00 0.00 H new ATOM 0 HA SER A 19 4.595 7.809 -4.985 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.090 7.627 -6.718 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.986 7.130 -5.451 1.00 0.00 H new ATOM 0 HG SER A 19 0.982 9.050 -5.513 1.00 0.00 H new ATOM 268 N LYS A 20 3.054 10.549 -4.025 1.00 0.00 N ATOM 269 CA LYS A 20 3.191 11.999 -3.957 1.00 0.00 C ATOM 270 C LYS A 20 4.323 12.394 -3.014 1.00 0.00 C ATOM 271 O LYS A 20 4.882 13.486 -3.123 1.00 0.00 O ATOM 272 CB LYS A 20 1.878 12.631 -3.489 1.00 0.00 C ATOM 273 CG LYS A 20 1.667 12.315 -2.006 1.00 0.00 C ATOM 274 CD LYS A 20 2.042 13.529 -1.146 1.00 0.00 C ATOM 275 CE LYS A 20 0.858 14.492 -1.077 1.00 0.00 C ATOM 276 NZ LYS A 20 1.110 15.517 -0.025 1.00 0.00 N ATOM 0 H LYS A 20 2.275 10.168 -3.487 1.00 0.00 H new ATOM 0 HA LYS A 20 3.430 12.366 -4.955 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.905 13.710 -3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.045 12.246 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.626 12.043 -1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.274 11.456 -1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.320 13.205 -0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.910 14.034 -1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.712 14.975 -2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.057 13.944 -0.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.304 16.172 0.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.228 15.048 0.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.974 16.047 -0.257 1.00 0.00 H new ATOM 290 N VAL A 21 4.655 11.503 -2.085 1.00 0.00 N ATOM 291 CA VAL A 21 5.719 11.776 -1.130 1.00 0.00 C ATOM 292 C VAL A 21 7.076 11.780 -1.819 1.00 0.00 C ATOM 293 O VAL A 21 7.968 12.547 -1.456 1.00 0.00 O ATOM 294 CB VAL A 21 5.709 10.728 -0.016 1.00 0.00 C ATOM 295 CG1 VAL A 21 6.834 11.026 0.976 1.00 0.00 C ATOM 296 CG2 VAL A 21 4.364 10.772 0.713 1.00 0.00 C ATOM 0 H VAL A 21 4.206 10.594 -1.975 1.00 0.00 H new ATOM 0 HA VAL A 21 5.544 12.762 -0.699 1.00 0.00 H new ATOM 0 HB VAL A 21 5.858 9.738 -0.448 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.827 10.279 1.770 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.793 10.996 0.458 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.686 12.016 1.408 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.356 10.025 1.507 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.216 11.762 1.144 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.561 10.560 0.007 1.00 0.00 H new ATOM 306 N MET A 22 7.222 10.921 -2.815 1.00 0.00 N ATOM 307 CA MET A 22 8.473 10.830 -3.557 1.00 0.00 C ATOM 308 C MET A 22 8.784 12.158 -4.238 1.00 0.00 C ATOM 309 O MET A 22 9.811 12.302 -4.901 1.00 0.00 O ATOM 310 CB MET A 22 8.381 9.723 -4.609 1.00 0.00 C ATOM 311 CG MET A 22 7.967 8.410 -3.939 1.00 0.00 C ATOM 312 SD MET A 22 8.491 7.017 -4.969 1.00 0.00 S ATOM 313 CE MET A 22 8.631 5.794 -3.643 1.00 0.00 C ATOM 0 H MET A 22 6.494 10.279 -3.129 1.00 0.00 H new ATOM 0 HA MET A 22 9.274 10.595 -2.856 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.656 9.996 -5.376 1.00 0.00 H new ATOM 0 HB3 MET A 22 9.342 9.601 -5.108 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.419 8.335 -2.950 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.886 8.386 -3.798 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.949 4.839 -4.061 1.00 0.00 H new ATOM 0 HE2 MET A 22 9.365 6.132 -2.912 1.00 0.00 H new ATOM 0 HE3 MET A 22 7.663 5.673 -3.156 1.00 0.00 H new ATOM 323 N ASN A 23 7.887 13.128 -4.069 1.00 0.00 N ATOM 324 CA ASN A 23 8.069 14.444 -4.671 1.00 0.00 C ATOM 325 C ASN A 23 7.762 15.536 -3.649 1.00 0.00 C ATOM 326 O ASN A 23 8.666 16.234 -3.190 1.00 0.00 O ATOM 327 CB ASN A 23 7.151 14.607 -5.898 1.00 0.00 C ATOM 328 CG ASN A 23 6.211 13.411 -6.020 1.00 0.00 C ATOM 329 OD1 ASN A 23 6.695 12.200 -5.979 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 5.000 13.586 -6.159 1.00 0.00 N flip ATOM 0 H ASN A 23 7.032 13.027 -3.523 1.00 0.00 H new ATOM 0 HA ASN A 23 9.106 14.535 -4.993 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.571 15.526 -5.807 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.754 14.698 -6.802 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.622 14.533 -6.191 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.375 12.784 -6.242 1.00 0.00 H new HETATM 337 N NH2 A 24 6.530 15.725 -3.265 1.00 0.00 N TER 340 NH2 A 24