USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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+ -128:sc= 0.0576 (180deg=-1.76!) USER MOD Single : A 7 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 16 HIS : no HE2:sc= -3.12 K(o=-3.1,f=-6.9!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.594 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0943) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.704 K(o=0.7,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.842 16.137 4.906 1.00 0.00 N ATOM 2 CA GLY A 1 -2.460 16.818 3.733 1.00 0.00 C ATOM 3 C GLY A 1 -3.128 15.782 2.837 1.00 0.00 C ATOM 4 O GLY A 1 -2.947 14.578 3.022 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.165 16.594 5.783 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.123 15.136 4.914 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.806 16.205 4.841 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.194 17.551 4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.700 17.362 3.173 1.00 0.00 H new ATOM 10 N VAL A 2 -3.901 16.256 1.865 1.00 0.00 N ATOM 11 CA VAL A 2 -4.592 15.359 0.947 1.00 0.00 C ATOM 12 C VAL A 2 -3.595 14.429 0.258 1.00 0.00 C ATOM 13 O VAL A 2 -3.685 13.208 0.380 1.00 0.00 O ATOM 14 CB VAL A 2 -5.362 16.171 -0.106 1.00 0.00 C ATOM 15 CG1 VAL A 2 -6.806 16.382 0.358 1.00 0.00 C ATOM 16 CG2 VAL A 2 -4.689 17.535 -0.296 1.00 0.00 C ATOM 0 H VAL A 2 -4.064 17.248 1.694 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.297 14.756 1.518 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.359 15.626 -1.050 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.348 16.958 -0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.290 15.415 0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.809 16.924 1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.236 18.110 -1.043 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.690 18.076 0.650 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.662 17.390 -0.630 1.00 0.00 H new ATOM 26 N VAL A 3 -2.646 15.016 -0.466 1.00 0.00 N ATOM 27 CA VAL A 3 -1.639 14.229 -1.169 1.00 0.00 C ATOM 28 C VAL A 3 -0.908 13.303 -0.202 1.00 0.00 C ATOM 29 O VAL A 3 -0.522 12.193 -0.564 1.00 0.00 O ATOM 30 CB VAL A 3 -0.631 15.158 -1.848 1.00 0.00 C ATOM 31 CG1 VAL A 3 0.260 14.344 -2.787 1.00 0.00 C ATOM 32 CG2 VAL A 3 -1.380 16.223 -2.652 1.00 0.00 C ATOM 0 H VAL A 3 -2.554 16.025 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.141 13.623 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.015 15.641 -1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.978 15.005 -3.271 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.794 13.585 -2.215 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.356 13.861 -3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.662 16.885 -3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.996 15.740 -3.410 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.016 16.804 -1.983 1.00 0.00 H new ATOM 42 N ASP A 4 -0.718 13.770 1.028 1.00 0.00 N ATOM 43 CA ASP A 4 -0.029 12.976 2.039 1.00 0.00 C ATOM 44 C ASP A 4 -0.883 11.788 2.470 1.00 0.00 C ATOM 45 O ASP A 4 -0.375 10.684 2.662 1.00 0.00 O ATOM 46 CB ASP A 4 0.287 13.846 3.258 1.00 0.00 C ATOM 47 CG ASP A 4 1.314 13.149 4.143 1.00 0.00 C ATOM 48 OD1 ASP A 4 2.474 13.125 3.766 1.00 0.00 O ATOM 49 OD2 ASP A 4 0.926 12.649 5.186 1.00 0.00 O ATOM 0 H ASP A 4 -1.029 14.688 1.347 1.00 0.00 H new ATOM 0 HA ASP A 4 0.898 12.601 1.606 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.670 14.814 2.935 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.624 14.037 3.825 1.00 0.00 H new ATOM 54 N ILE A 5 -2.181 12.023 2.625 1.00 0.00 N ATOM 55 CA ILE A 5 -3.096 10.964 3.039 1.00 0.00 C ATOM 56 C ILE A 5 -3.430 10.046 1.866 1.00 0.00 C ATOM 57 O ILE A 5 -3.609 8.842 2.042 1.00 0.00 O ATOM 58 CB ILE A 5 -4.382 11.576 3.595 1.00 0.00 C ATOM 59 CG1 ILE A 5 -4.063 12.359 4.873 1.00 0.00 C ATOM 60 CG2 ILE A 5 -5.382 10.465 3.917 1.00 0.00 C ATOM 61 CD1 ILE A 5 -5.245 13.262 5.229 1.00 0.00 C ATOM 0 H ILE A 5 -2.622 12.930 2.472 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.608 10.373 3.814 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.813 12.248 2.853 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.859 11.670 5.692 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.164 12.959 4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.298 10.903 4.313 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.610 9.907 3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.952 9.792 4.659 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.017 13.818 6.138 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.428 13.960 4.412 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.133 12.652 5.390 1.00 0.00 H new ATOM 73 N LEU A 6 -3.513 10.622 0.671 1.00 0.00 N ATOM 74 CA LEU A 6 -3.827 9.847 -0.520 1.00 0.00 C ATOM 75 C LEU A 6 -2.778 8.762 -0.746 1.00 0.00 C ATOM 76 O LEU A 6 -3.112 7.606 -1.005 1.00 0.00 O ATOM 77 CB LEU A 6 -3.883 10.781 -1.734 1.00 0.00 C ATOM 78 CG LEU A 6 -5.296 11.359 -1.888 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.225 12.700 -2.623 1.00 0.00 C ATOM 80 CD2 LEU A 6 -6.167 10.387 -2.693 1.00 0.00 C ATOM 0 H LEU A 6 -3.368 11.618 0.504 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.795 9.365 -0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.162 11.589 -1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.604 10.236 -2.636 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.732 11.506 -0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.229 13.109 -2.732 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.610 13.396 -2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.785 12.552 -3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.170 10.801 -2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.729 10.237 -3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.223 9.431 -2.172 1.00 0.00 H new ATOM 92 N LYS A 7 -1.508 9.141 -0.649 1.00 0.00 N ATOM 93 CA LYS A 7 -0.423 8.188 -0.846 1.00 0.00 C ATOM 94 C LYS A 7 -0.330 7.230 0.339 1.00 0.00 C ATOM 95 O LYS A 7 -0.219 6.016 0.160 1.00 0.00 O ATOM 96 CB LYS A 7 0.902 8.935 -1.021 1.00 0.00 C ATOM 97 CG LYS A 7 1.702 8.321 -2.175 1.00 0.00 C ATOM 98 CD LYS A 7 1.270 8.971 -3.484 1.00 0.00 C ATOM 99 CE LYS A 7 2.198 10.144 -3.809 1.00 0.00 C ATOM 100 NZ LYS A 7 3.440 9.632 -4.454 1.00 0.00 N ATOM 0 H LYS A 7 -1.207 10.092 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.628 7.608 -1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.711 9.989 -1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.481 8.885 -0.099 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.769 8.472 -2.015 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.535 7.245 -2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.297 8.239 -4.291 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.241 9.320 -3.405 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.694 10.847 -4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.447 10.688 -2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.070 10.429 -4.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.923 8.978 -3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.194 9.132 -5.332 1.00 0.00 H new ATOM 114 N GLY A 8 -0.380 7.781 1.546 1.00 0.00 N ATOM 115 CA GLY A 8 -0.303 6.967 2.752 1.00 0.00 C ATOM 116 C GLY A 8 -1.488 6.016 2.844 1.00 0.00 C ATOM 117 O GLY A 8 -1.422 4.985 3.513 1.00 0.00 O ATOM 0 H GLY A 8 -0.473 8.783 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.626 6.397 2.752 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.281 7.612 3.630 1.00 0.00 H new ATOM 121 N ALA A 9 -2.573 6.371 2.165 1.00 0.00 N ATOM 122 CA ALA A 9 -3.774 5.543 2.174 1.00 0.00 C ATOM 123 C ALA A 9 -3.515 4.215 1.471 1.00 0.00 C ATOM 124 O ALA A 9 -4.080 3.186 1.839 1.00 0.00 O ATOM 125 CB ALA A 9 -4.920 6.278 1.475 1.00 0.00 C ATOM 0 H ALA A 9 -2.646 7.220 1.605 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.048 5.345 3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.813 5.653 1.486 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.125 7.213 1.997 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.640 6.492 0.444 1.00 0.00 H new ATOM 131 N ALA A 10 -2.653 4.246 0.459 1.00 0.00 N ATOM 132 CA ALA A 10 -2.325 3.038 -0.288 1.00 0.00 C ATOM 133 C ALA A 10 -1.703 1.992 0.631 1.00 0.00 C ATOM 134 O ALA A 10 -2.096 0.826 0.617 1.00 0.00 O ATOM 135 CB ALA A 10 -1.351 3.371 -1.420 1.00 0.00 C ATOM 0 H ALA A 10 -2.173 5.087 0.140 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.245 2.633 -0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.111 2.463 -1.973 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.810 4.095 -2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.437 3.793 -1.001 1.00 0.00 H new ATOM 141 N LYS A 11 -0.729 2.419 1.429 1.00 0.00 N ATOM 142 CA LYS A 11 -0.059 1.512 2.352 1.00 0.00 C ATOM 143 C LYS A 11 -1.073 0.787 3.232 1.00 0.00 C ATOM 144 O LYS A 11 -0.919 -0.399 3.523 1.00 0.00 O ATOM 145 CB LYS A 11 0.916 2.286 3.225 1.00 0.00 C ATOM 146 CG LYS A 11 1.924 1.323 3.857 1.00 0.00 C ATOM 147 CD LYS A 11 2.939 2.116 4.683 1.00 0.00 C ATOM 148 CE LYS A 11 3.847 1.148 5.443 1.00 0.00 C ATOM 149 NZ LYS A 11 4.925 1.913 6.131 1.00 0.00 N ATOM 0 H LYS A 11 -0.389 3.380 1.455 1.00 0.00 H new ATOM 0 HA LYS A 11 0.486 0.771 1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.438 3.033 2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.374 2.822 4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.407 0.603 4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.436 0.754 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.535 2.754 4.031 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.421 2.771 5.383 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.265 0.583 6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.283 0.425 4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.542 1.255 6.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.486 2.433 5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.500 2.586 6.800 1.00 0.00 H new ATOM 163 N ASP A 12 -2.105 1.508 3.654 1.00 0.00 N ATOM 164 CA ASP A 12 -3.138 0.922 4.503 1.00 0.00 C ATOM 165 C ASP A 12 -3.810 -0.252 3.797 1.00 0.00 C ATOM 166 O ASP A 12 -3.940 -1.336 4.366 1.00 0.00 O ATOM 167 CB ASP A 12 -4.187 1.978 4.852 1.00 0.00 C ATOM 168 CG ASP A 12 -5.199 1.401 5.837 1.00 0.00 C ATOM 169 OD1 ASP A 12 -4.905 1.390 7.021 1.00 0.00 O ATOM 170 OD2 ASP A 12 -6.253 0.977 5.391 1.00 0.00 O ATOM 0 H ASP A 12 -2.249 2.491 3.425 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.668 0.560 5.418 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.704 2.854 5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.696 2.310 3.947 1.00 0.00 H new ATOM 175 N ILE A 13 -4.233 -0.030 2.558 1.00 0.00 N ATOM 176 CA ILE A 13 -4.891 -1.078 1.786 1.00 0.00 C ATOM 177 C ILE A 13 -3.876 -2.118 1.321 1.00 0.00 C ATOM 178 O ILE A 13 -4.027 -3.310 1.591 1.00 0.00 O ATOM 179 CB ILE A 13 -5.593 -0.467 0.571 1.00 0.00 C ATOM 180 CG1 ILE A 13 -6.722 0.451 1.046 1.00 0.00 C ATOM 181 CG2 ILE A 13 -6.177 -1.584 -0.297 1.00 0.00 C ATOM 182 CD1 ILE A 13 -7.187 1.331 -0.117 1.00 0.00 C ATOM 0 H ILE A 13 -4.133 0.860 2.069 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.628 -1.567 2.424 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.875 0.109 -0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.555 -0.143 1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.376 1.073 1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.677 -1.149 -1.162 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.375 -2.240 -0.634 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.896 -2.160 0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.991 1.985 0.220 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.352 1.935 -0.472 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.549 0.700 -0.929 1.00 0.00 H new ATOM 194 N ALA A 14 -2.843 -1.660 0.623 1.00 0.00 N ATOM 195 CA ALA A 14 -1.809 -2.561 0.127 1.00 0.00 C ATOM 196 C ALA A 14 -1.215 -3.377 1.270 1.00 0.00 C ATOM 197 O ALA A 14 -0.495 -4.349 1.042 1.00 0.00 O ATOM 198 CB ALA A 14 -0.702 -1.759 -0.560 1.00 0.00 C ATOM 0 H ALA A 14 -2.699 -0.678 0.389 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.263 -3.243 -0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.066 -2.440 -0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.123 -1.201 -1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.260 -1.064 0.154 1.00 0.00 H new ATOM 204 N GLY A 15 -1.520 -2.974 2.499 1.00 0.00 N ATOM 205 CA GLY A 15 -1.010 -3.674 3.671 1.00 0.00 C ATOM 206 C GLY A 15 -1.491 -5.120 3.699 1.00 0.00 C ATOM 207 O GLY A 15 -0.688 -6.053 3.684 1.00 0.00 O ATOM 0 H GLY A 15 -2.114 -2.172 2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.080 -3.650 3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.337 -3.161 4.576 1.00 0.00 H new ATOM 211 N HIS A 16 -2.807 -5.300 3.742 1.00 0.00 N ATOM 212 CA HIS A 16 -3.387 -6.638 3.775 1.00 0.00 C ATOM 213 C HIS A 16 -3.235 -7.325 2.421 1.00 0.00 C ATOM 214 O HIS A 16 -3.264 -8.552 2.331 1.00 0.00 O ATOM 215 CB HIS A 16 -4.870 -6.554 4.142 1.00 0.00 C ATOM 216 CG HIS A 16 -5.564 -5.606 3.204 1.00 0.00 C ATOM 217 ND1 HIS A 16 -5.923 -5.972 1.916 1.00 0.00 N ATOM 218 CD2 HIS A 16 -5.971 -4.303 3.351 1.00 0.00 C ATOM 219 CE1 HIS A 16 -6.516 -4.909 1.343 1.00 0.00 C ATOM 220 NE2 HIS A 16 -6.572 -3.865 2.174 1.00 0.00 N ATOM 0 H HIS A 16 -3.489 -4.541 3.755 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.858 -7.223 4.527 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.327 -7.542 4.082 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.982 -6.212 5.171 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -5.766 -6.882 1.482 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.844 -3.708 4.244 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.900 -4.901 0.334 1.00 0.00 H new ATOM 228 N LEU A 17 -3.074 -6.526 1.372 1.00 0.00 N ATOM 229 CA LEU A 17 -2.919 -7.063 0.029 1.00 0.00 C ATOM 230 C LEU A 17 -1.464 -7.452 -0.224 1.00 0.00 C ATOM 231 O LEU A 17 -1.181 -8.393 -0.965 1.00 0.00 O ATOM 232 CB LEU A 17 -3.366 -6.012 -0.986 1.00 0.00 C ATOM 233 CG LEU A 17 -4.082 -6.679 -2.166 1.00 0.00 C ATOM 234 CD1 LEU A 17 -3.151 -7.727 -2.770 1.00 0.00 C ATOM 235 CD2 LEU A 17 -5.391 -7.346 -1.699 1.00 0.00 C ATOM 0 H LEU A 17 -3.048 -5.508 1.427 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.535 -7.956 -0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.032 -5.295 -0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.502 -5.454 -1.345 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.333 -5.925 -2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.646 -8.211 -3.612 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.236 -7.245 -3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.905 -8.474 -2.015 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.885 -7.814 -2.551 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.166 -8.104 -0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.049 -6.592 -1.267 1.00 0.00 H new ATOM 247 N ALA A 18 -0.545 -6.722 0.402 1.00 0.00 N ATOM 248 CA ALA A 18 0.878 -6.999 0.240 1.00 0.00 C ATOM 249 C ALA A 18 1.151 -8.497 0.343 1.00 0.00 C ATOM 250 O ALA A 18 2.224 -8.968 -0.035 1.00 0.00 O ATOM 251 CB ALA A 18 1.679 -6.258 1.312 1.00 0.00 C ATOM 0 H ALA A 18 -0.758 -5.940 1.021 1.00 0.00 H new ATOM 0 HA ALA A 18 1.185 -6.654 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.741 -6.470 1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.509 -5.186 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.359 -6.590 2.300 1.00 0.00 H new ATOM 257 N SER A 19 0.176 -9.240 0.854 1.00 0.00 N ATOM 258 CA SER A 19 0.323 -10.683 1.000 1.00 0.00 C ATOM 259 C SER A 19 0.619 -11.327 -0.351 1.00 0.00 C ATOM 260 O SER A 19 1.562 -12.107 -0.486 1.00 0.00 O ATOM 261 CB SER A 19 -0.958 -11.282 1.582 1.00 0.00 C ATOM 262 OG SER A 19 -1.811 -11.693 0.521 1.00 0.00 O ATOM 0 H SER A 19 -0.720 -8.870 1.172 1.00 0.00 H new ATOM 0 HA SER A 19 1.155 -10.880 1.676 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.718 -12.132 2.220 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.465 -10.547 2.207 1.00 0.00 H new ATOM 0 HG SER A 19 -2.632 -12.079 0.892 1.00 0.00 H new ATOM 268 N LYS A 20 -0.196 -10.995 -1.347 1.00 0.00 N ATOM 269 CA LYS A 20 -0.019 -11.543 -2.683 1.00 0.00 C ATOM 270 C LYS A 20 1.361 -11.180 -3.230 1.00 0.00 C ATOM 271 O LYS A 20 2.013 -11.992 -3.886 1.00 0.00 O ATOM 272 CB LYS A 20 -1.111 -10.993 -3.611 1.00 0.00 C ATOM 273 CG LYS A 20 -2.228 -12.028 -3.784 1.00 0.00 C ATOM 274 CD LYS A 20 -2.916 -12.269 -2.438 1.00 0.00 C ATOM 275 CE LYS A 20 -4.204 -13.065 -2.656 1.00 0.00 C ATOM 276 NZ LYS A 20 -3.864 -14.442 -3.118 1.00 0.00 N ATOM 0 H LYS A 20 -0.982 -10.352 -1.253 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.097 -12.629 -2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.520 -10.071 -3.197 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.682 -10.744 -4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.954 -11.676 -4.517 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.816 -12.962 -4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.249 -12.813 -1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.142 -11.317 -1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.777 -13.111 -1.730 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.832 -12.567 -3.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.722 -15.029 -3.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.472 -14.398 -4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.161 -14.860 -2.476 1.00 0.00 H new ATOM 290 N VAL A 21 1.799 -9.955 -2.955 1.00 0.00 N ATOM 291 CA VAL A 21 3.101 -9.496 -3.425 1.00 0.00 C ATOM 292 C VAL A 21 4.222 -10.133 -2.610 1.00 0.00 C ATOM 293 O VAL A 21 5.278 -10.471 -3.146 1.00 0.00 O ATOM 294 CB VAL A 21 3.189 -7.974 -3.314 1.00 0.00 C ATOM 295 CG1 VAL A 21 4.569 -7.507 -3.780 1.00 0.00 C ATOM 296 CG2 VAL A 21 2.113 -7.335 -4.195 1.00 0.00 C ATOM 0 H VAL A 21 1.276 -9.267 -2.413 1.00 0.00 H new ATOM 0 HA VAL A 21 3.214 -9.792 -4.468 1.00 0.00 H new ATOM 0 HB VAL A 21 3.035 -7.677 -2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.632 -6.422 -3.701 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.337 -7.961 -3.154 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.723 -7.805 -4.817 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.175 -6.250 -4.116 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.268 -7.633 -5.232 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.128 -7.667 -3.865 1.00 0.00 H new ATOM 306 N MET A 22 3.987 -10.292 -1.313 1.00 0.00 N ATOM 307 CA MET A 22 4.983 -10.888 -0.429 1.00 0.00 C ATOM 308 C MET A 22 5.112 -12.385 -0.693 1.00 0.00 C ATOM 309 O MET A 22 6.158 -12.982 -0.439 1.00 0.00 O ATOM 310 CB MET A 22 4.593 -10.655 1.028 1.00 0.00 C ATOM 311 CG MET A 22 5.837 -10.735 1.920 1.00 0.00 C ATOM 312 SD MET A 22 6.722 -9.158 1.863 1.00 0.00 S ATOM 313 CE MET A 22 8.009 -9.576 3.065 1.00 0.00 C ATOM 0 H MET A 22 3.120 -10.018 -0.851 1.00 0.00 H new ATOM 0 HA MET A 22 5.945 -10.415 -0.627 1.00 0.00 H new ATOM 0 HB2 MET A 22 4.120 -9.679 1.135 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.862 -11.400 1.341 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.548 -10.965 2.945 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.488 -11.542 1.583 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.682 -8.727 3.188 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.548 -9.815 4.023 1.00 0.00 H new ATOM 0 HE3 MET A 22 8.573 -10.438 2.709 1.00 0.00 H new ATOM 323 N ASN A 23 4.039 -12.986 -1.196 1.00 0.00 N ATOM 324 CA ASN A 23 4.036 -14.414 -1.482 1.00 0.00 C ATOM 325 C ASN A 23 5.011 -14.748 -2.609 1.00 0.00 C ATOM 326 O ASN A 23 5.619 -15.819 -2.618 1.00 0.00 O ATOM 327 CB ASN A 23 2.621 -14.860 -1.868 1.00 0.00 C ATOM 328 CG ASN A 23 1.957 -15.592 -0.705 1.00 0.00 C ATOM 329 OD1 ASN A 23 2.113 -16.804 -0.564 1.00 0.00 O ATOM 330 ND2 ASN A 23 1.223 -14.922 0.140 1.00 0.00 N ATOM 0 H ASN A 23 3.164 -12.508 -1.413 1.00 0.00 H new ATOM 0 HA ASN A 23 4.355 -14.946 -0.586 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.023 -13.993 -2.148 1.00 0.00 H new ATOM 0 HB3 ASN A 23 2.664 -15.513 -2.740 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.776 -15.403 0.921 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.096 -13.917 0.020 1.00 0.00 H new ATOM 337 N LYS A 24 5.152 -13.832 -3.562 1.00 0.00 N ATOM 338 CA LYS A 24 6.051 -14.050 -4.690 1.00 0.00 C ATOM 339 C LYS A 24 7.487 -13.674 -4.333 1.00 0.00 C ATOM 340 O LYS A 24 8.393 -14.502 -4.421 1.00 0.00 O ATOM 341 CB LYS A 24 5.585 -13.232 -5.890 1.00 0.00 C ATOM 342 CG LYS A 24 6.013 -13.917 -7.196 1.00 0.00 C ATOM 343 CD LYS A 24 4.984 -14.979 -7.593 1.00 0.00 C ATOM 344 CE LYS A 24 5.342 -15.548 -8.966 1.00 0.00 C ATOM 345 NZ LYS A 24 4.218 -16.393 -9.463 1.00 0.00 N ATOM 0 H LYS A 24 4.660 -12.939 -3.576 1.00 0.00 H new ATOM 0 HA LYS A 24 6.030 -15.111 -4.941 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.501 -13.123 -5.866 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.007 -12.228 -5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.108 -13.177 -7.990 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.993 -14.378 -7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.964 -15.777 -6.851 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.986 -14.542 -7.618 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.539 -14.737 -9.667 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.254 -16.140 -8.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.461 -16.780 -10.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.050 -17.174 -8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.357 -15.815 -9.542 1.00 0.00 H new ATOM 359 N LEU A 25 7.691 -12.422 -3.938 1.00 0.00 N ATOM 360 CA LEU A 25 9.022 -11.955 -3.579 1.00 0.00 C ATOM 361 C LEU A 25 9.577 -12.762 -2.407 1.00 0.00 C ATOM 362 O LEU A 25 10.792 -12.910 -2.270 1.00 0.00 O ATOM 363 CB LEU A 25 8.963 -10.459 -3.232 1.00 0.00 C ATOM 364 CG LEU A 25 8.702 -10.257 -1.729 1.00 0.00 C ATOM 365 CD1 LEU A 25 10.022 -10.339 -0.940 1.00 0.00 C ATOM 366 CD2 LEU A 25 8.062 -8.881 -1.509 1.00 0.00 C ATOM 0 H LEU A 25 6.957 -11.718 -3.859 1.00 0.00 H new ATOM 0 HA LEU A 25 9.692 -12.096 -4.427 1.00 0.00 H new ATOM 0 HB2 LEU A 25 9.901 -9.979 -3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.175 -9.978 -3.811 1.00 0.00 H new ATOM 0 HG LEU A 25 8.032 -11.041 -1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.821 -10.194 0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.477 -11.318 -1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 25 10.703 -9.563 -1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.875 -8.733 -0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.736 -8.104 -1.871 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.120 -8.827 -2.054 1.00 0.00 H new HETATM 378 N NH2 A 26 8.753 -13.301 -1.550 1.00 0.00 N TER 381 NH2 A 26