USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 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 Set 1.1: A 19 SER OG : rot -89:sc= 0.478! USER MOD Set 1.2: A 23 ASN :FLIP amide:sc= -5.99! C(o=-6.5!,f=-5.5!) USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.153 (180deg=-0.661) USER MOD Single : A 7 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.0233) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.25) USER MOD Single : A 16 HIS : no HE2:sc= -2.23 K(o=-2.2,f=-3.9!) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.0249 (180deg=-0.275) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.472 16.258 6.549 1.00 0.00 N ATOM 2 CA GLY A 1 -3.427 16.980 5.662 1.00 0.00 C ATOM 3 C GLY A 1 -4.290 15.969 4.913 1.00 0.00 C ATOM 4 O GLY A 1 -4.134 14.760 5.082 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.625 16.551 7.535 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.627 15.233 6.464 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.497 16.485 6.267 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.057 17.645 6.253 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.882 17.604 4.954 1.00 0.00 H new ATOM 10 N VAL A 2 -5.199 16.474 4.086 1.00 0.00 N ATOM 11 CA VAL A 2 -6.083 15.605 3.316 1.00 0.00 C ATOM 12 C VAL A 2 -5.286 14.823 2.274 1.00 0.00 C ATOM 13 O VAL A 2 -5.267 13.592 2.291 1.00 0.00 O ATOM 14 CB VAL A 2 -7.170 16.441 2.623 1.00 0.00 C ATOM 15 CG1 VAL A 2 -8.422 16.495 3.504 1.00 0.00 C ATOM 16 CG2 VAL A 2 -6.656 17.865 2.393 1.00 0.00 C ATOM 0 H VAL A 2 -5.343 17.472 3.932 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.556 14.898 3.998 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.417 15.981 1.666 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.190 17.089 3.009 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.795 15.484 3.669 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.173 16.951 4.462 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.429 18.456 1.901 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.405 18.321 3.351 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.767 17.834 1.763 1.00 0.00 H new ATOM 26 N VAL A 3 -4.629 15.543 1.370 1.00 0.00 N ATOM 27 CA VAL A 3 -3.836 14.903 0.327 1.00 0.00 C ATOM 28 C VAL A 3 -2.806 13.960 0.942 1.00 0.00 C ATOM 29 O VAL A 3 -2.429 12.957 0.336 1.00 0.00 O ATOM 30 CB VAL A 3 -3.121 15.964 -0.510 1.00 0.00 C ATOM 31 CG1 VAL A 3 -2.524 15.313 -1.759 1.00 0.00 C ATOM 32 CG2 VAL A 3 -4.124 17.042 -0.929 1.00 0.00 C ATOM 0 H VAL A 3 -4.630 16.563 1.338 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.506 14.327 -0.312 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.324 16.416 0.080 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.014 16.070 -2.355 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.811 14.544 -1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.321 14.861 -2.350 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.616 17.799 -1.526 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.920 16.588 -1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.551 17.507 -0.040 1.00 0.00 H new ATOM 42 N ASP A 4 -2.356 14.288 2.148 1.00 0.00 N ATOM 43 CA ASP A 4 -1.369 13.465 2.835 1.00 0.00 C ATOM 44 C ASP A 4 -1.935 12.078 3.125 1.00 0.00 C ATOM 45 O ASP A 4 -1.196 11.095 3.182 1.00 0.00 O ATOM 46 CB ASP A 4 -0.956 14.133 4.148 1.00 0.00 C ATOM 47 CG ASP A 4 0.253 13.417 4.741 1.00 0.00 C ATOM 48 OD1 ASP A 4 0.098 12.791 5.776 1.00 0.00 O ATOM 49 OD2 ASP A 4 1.316 13.504 4.149 1.00 0.00 O ATOM 0 H ASP A 4 -2.657 15.113 2.667 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.497 13.362 2.189 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.717 15.182 3.972 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.786 14.109 4.854 1.00 0.00 H new ATOM 54 N ILE A 5 -3.250 12.007 3.311 1.00 0.00 N ATOM 55 CA ILE A 5 -3.905 10.736 3.598 1.00 0.00 C ATOM 56 C ILE A 5 -4.174 9.963 2.310 1.00 0.00 C ATOM 57 O ILE A 5 -4.086 8.735 2.283 1.00 0.00 O ATOM 58 CB ILE A 5 -5.225 10.984 4.330 1.00 0.00 C ATOM 59 CG1 ILE A 5 -4.939 11.635 5.686 1.00 0.00 C ATOM 60 CG2 ILE A 5 -5.948 9.655 4.547 1.00 0.00 C ATOM 61 CD1 ILE A 5 -6.231 12.225 6.253 1.00 0.00 C ATOM 0 H ILE A 5 -3.879 12.809 3.268 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.242 10.144 4.229 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.853 11.644 3.732 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.530 10.897 6.376 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.188 12.417 5.574 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.888 9.833 5.069 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.151 9.189 3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.321 8.993 5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.027 12.688 7.218 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.621 12.976 5.565 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.968 11.432 6.380 1.00 0.00 H new ATOM 73 N LEU A 6 -4.504 10.687 1.246 1.00 0.00 N ATOM 74 CA LEU A 6 -4.787 10.061 -0.036 1.00 0.00 C ATOM 75 C LEU A 6 -3.567 9.293 -0.540 1.00 0.00 C ATOM 76 O LEU A 6 -3.661 8.113 -0.876 1.00 0.00 O ATOM 77 CB LEU A 6 -5.182 11.138 -1.052 1.00 0.00 C ATOM 78 CG LEU A 6 -6.696 11.396 -0.982 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.998 12.814 -1.470 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.433 10.388 -1.871 1.00 0.00 C ATOM 0 H LEU A 6 -4.581 11.704 1.248 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.609 9.356 0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.638 12.060 -0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.905 10.821 -2.057 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.031 11.285 0.049 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.072 12.995 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.478 13.535 -0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.659 12.924 -2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.506 10.573 -1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.095 10.497 -2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.223 9.376 -1.525 1.00 0.00 H new ATOM 92 N LYS A 7 -2.424 9.970 -0.589 1.00 0.00 N ATOM 93 CA LYS A 7 -1.195 9.337 -1.054 1.00 0.00 C ATOM 94 C LYS A 7 -0.804 8.186 -0.130 1.00 0.00 C ATOM 95 O LYS A 7 -0.494 7.087 -0.589 1.00 0.00 O ATOM 96 CB LYS A 7 -0.066 10.367 -1.111 1.00 0.00 C ATOM 97 CG LYS A 7 0.782 10.141 -2.369 1.00 0.00 C ATOM 98 CD LYS A 7 0.168 10.910 -3.531 1.00 0.00 C ATOM 99 CE LYS A 7 0.816 12.294 -3.634 1.00 0.00 C ATOM 100 NZ LYS A 7 2.140 12.175 -4.306 1.00 0.00 N ATOM 0 H LYS A 7 -2.323 10.947 -0.315 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.366 8.938 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.481 11.375 -1.118 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.558 10.285 -0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.805 10.474 -2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.828 9.078 -2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.313 10.360 -4.461 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.907 11.011 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.170 12.968 -4.196 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.938 12.725 -2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.760 12.947 -3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.573 11.261 -4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.013 12.233 -5.337 1.00 0.00 H new ATOM 114 N GLY A 8 -0.821 8.448 1.173 1.00 0.00 N ATOM 115 CA GLY A 8 -0.467 7.428 2.151 1.00 0.00 C ATOM 116 C GLY A 8 -1.383 6.216 2.029 1.00 0.00 C ATOM 117 O GLY A 8 -1.027 5.110 2.435 1.00 0.00 O ATOM 0 H GLY A 8 -1.074 9.351 1.573 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.569 7.122 2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.538 7.843 3.157 1.00 0.00 H new ATOM 121 N ALA A 9 -2.564 6.435 1.465 1.00 0.00 N ATOM 122 CA ALA A 9 -3.530 5.356 1.290 1.00 0.00 C ATOM 123 C ALA A 9 -2.953 4.260 0.399 1.00 0.00 C ATOM 124 O ALA A 9 -3.143 3.072 0.658 1.00 0.00 O ATOM 125 CB ALA A 9 -4.815 5.902 0.665 1.00 0.00 C ATOM 0 H ALA A 9 -2.876 7.344 1.123 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.755 4.932 2.269 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.531 5.090 0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.242 6.663 1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.589 6.342 -0.306 1.00 0.00 H new ATOM 131 N ALA A 10 -2.249 4.669 -0.651 1.00 0.00 N ATOM 132 CA ALA A 10 -1.649 3.713 -1.574 1.00 0.00 C ATOM 133 C ALA A 10 -0.671 2.799 -0.840 1.00 0.00 C ATOM 134 O ALA A 10 -0.684 1.583 -1.026 1.00 0.00 O ATOM 135 CB ALA A 10 -0.914 4.456 -2.692 1.00 0.00 C ATOM 0 H ALA A 10 -2.081 5.648 -0.883 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.445 3.105 -2.004 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.469 3.734 -3.377 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.619 5.085 -3.236 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.130 5.079 -2.261 1.00 0.00 H new ATOM 141 N LYS A 11 0.174 3.396 -0.005 1.00 0.00 N ATOM 142 CA LYS A 11 1.154 2.627 0.753 1.00 0.00 C ATOM 143 C LYS A 11 0.461 1.651 1.699 1.00 0.00 C ATOM 144 O LYS A 11 0.859 0.491 1.810 1.00 0.00 O ATOM 145 CB LYS A 11 2.049 3.566 1.548 1.00 0.00 C ATOM 146 CG LYS A 11 3.368 2.864 1.884 1.00 0.00 C ATOM 147 CD LYS A 11 4.212 3.765 2.789 1.00 0.00 C ATOM 148 CE LYS A 11 5.300 2.931 3.471 1.00 0.00 C ATOM 149 NZ LYS A 11 6.119 2.240 2.434 1.00 0.00 N ATOM 0 H LYS A 11 0.200 4.402 0.163 1.00 0.00 H new ATOM 0 HA LYS A 11 1.761 2.057 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.244 4.471 0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.546 3.873 2.465 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.170 1.915 2.381 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.914 2.636 0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.666 4.564 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.579 4.240 3.539 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.934 3.572 4.083 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.847 2.199 4.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.019 1.930 2.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.600 1.412 2.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.309 2.895 1.649 1.00 0.00 H new ATOM 163 N ASP A 12 -0.576 2.129 2.379 1.00 0.00 N ATOM 164 CA ASP A 12 -1.315 1.289 3.315 1.00 0.00 C ATOM 165 C ASP A 12 -2.017 0.152 2.579 1.00 0.00 C ATOM 166 O ASP A 12 -1.844 -1.019 2.917 1.00 0.00 O ATOM 167 CB ASP A 12 -2.351 2.130 4.063 1.00 0.00 C ATOM 168 CG ASP A 12 -3.004 1.297 5.161 1.00 0.00 C ATOM 169 OD1 ASP A 12 -2.693 0.121 5.249 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.806 1.848 5.898 1.00 0.00 O ATOM 0 H ASP A 12 -0.922 3.085 2.301 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.608 0.863 4.027 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.874 3.009 4.497 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.110 2.490 3.368 1.00 0.00 H new ATOM 175 N ILE A 13 -2.809 0.505 1.572 1.00 0.00 N ATOM 176 CA ILE A 13 -3.534 -0.495 0.796 1.00 0.00 C ATOM 177 C ILE A 13 -2.566 -1.477 0.145 1.00 0.00 C ATOM 178 O ILE A 13 -2.675 -2.689 0.334 1.00 0.00 O ATOM 179 CB ILE A 13 -4.372 0.191 -0.284 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.431 1.075 0.377 1.00 0.00 C ATOM 181 CG2 ILE A 13 -5.060 -0.867 -1.149 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.048 2.004 -0.669 1.00 0.00 C ATOM 0 H ILE A 13 -2.965 1.468 1.276 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.190 -1.045 1.471 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.724 0.805 -0.909 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.205 0.456 0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.982 1.661 1.179 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.657 -0.376 -1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.306 -1.497 -1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.708 -1.482 -0.525 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.802 2.633 -0.197 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.270 2.633 -1.101 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.512 1.409 -1.455 1.00 0.00 H new ATOM 194 N ALA A 14 -1.620 -0.947 -0.624 1.00 0.00 N ATOM 195 CA ALA A 14 -0.639 -1.788 -1.300 1.00 0.00 C ATOM 196 C ALA A 14 0.156 -2.609 -0.287 1.00 0.00 C ATOM 197 O ALA A 14 0.779 -3.609 -0.639 1.00 0.00 O ATOM 198 CB ALA A 14 0.318 -0.920 -2.118 1.00 0.00 C ATOM 0 H ALA A 14 -1.512 0.053 -0.794 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.171 -2.469 -1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.047 -1.556 -2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.246 -0.358 -2.862 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.836 -0.226 -1.456 1.00 0.00 H new ATOM 204 N GLY A 15 0.128 -2.176 0.968 1.00 0.00 N ATOM 205 CA GLY A 15 0.850 -2.876 2.024 1.00 0.00 C ATOM 206 C GLY A 15 0.338 -4.304 2.184 1.00 0.00 C ATOM 207 O GLY A 15 1.078 -5.266 1.980 1.00 0.00 O ATOM 0 H GLY A 15 -0.383 -1.349 1.278 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.915 -2.892 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.737 -2.338 2.965 1.00 0.00 H new ATOM 211 N HIS A 16 -0.932 -4.433 2.556 1.00 0.00 N ATOM 212 CA HIS A 16 -1.532 -5.749 2.745 1.00 0.00 C ATOM 213 C HIS A 16 -1.747 -6.443 1.404 1.00 0.00 C ATOM 214 O HIS A 16 -1.979 -7.651 1.350 1.00 0.00 O ATOM 215 CB HIS A 16 -2.871 -5.612 3.472 1.00 0.00 C ATOM 216 CG HIS A 16 -3.835 -4.846 2.610 1.00 0.00 C ATOM 217 ND1 HIS A 16 -4.591 -5.458 1.622 1.00 0.00 N ATOM 218 CD2 HIS A 16 -4.179 -3.517 2.575 1.00 0.00 C ATOM 219 CE1 HIS A 16 -5.344 -4.507 1.039 1.00 0.00 C ATOM 220 NE2 HIS A 16 -5.133 -3.306 1.583 1.00 0.00 N ATOM 0 H HIS A 16 -1.561 -3.649 2.731 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.851 -6.353 3.345 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.275 -6.598 3.700 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.730 -5.098 4.423 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -4.579 -6.449 1.381 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.772 -2.752 3.219 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.035 -4.693 0.230 1.00 0.00 H new ATOM 228 N LEU A 17 -1.672 -5.673 0.323 1.00 0.00 N ATOM 229 CA LEU A 17 -1.861 -6.224 -1.011 1.00 0.00 C ATOM 230 C LEU A 17 -0.593 -6.931 -1.485 1.00 0.00 C ATOM 231 O LEU A 17 -0.589 -8.143 -1.699 1.00 0.00 O ATOM 232 CB LEU A 17 -2.225 -5.099 -1.980 1.00 0.00 C ATOM 233 CG LEU A 17 -3.177 -5.621 -3.060 1.00 0.00 C ATOM 234 CD1 LEU A 17 -2.534 -6.833 -3.727 1.00 0.00 C ATOM 235 CD2 LEU A 17 -4.532 -6.021 -2.444 1.00 0.00 C ATOM 0 H LEU A 17 -1.483 -4.671 0.346 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.670 -6.954 -0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.694 -4.278 -1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.322 -4.700 -2.442 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.357 -4.836 -3.795 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.199 -7.218 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.586 -6.540 -4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.357 -7.608 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.194 -6.389 -3.228 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.377 -6.805 -1.702 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.985 -5.153 -1.965 1.00 0.00 H new ATOM 247 N ALA A 18 0.481 -6.164 -1.647 1.00 0.00 N ATOM 248 CA ALA A 18 1.748 -6.728 -2.098 1.00 0.00 C ATOM 249 C ALA A 18 2.248 -7.783 -1.116 1.00 0.00 C ATOM 250 O ALA A 18 3.307 -8.379 -1.317 1.00 0.00 O ATOM 251 CB ALA A 18 2.793 -5.619 -2.234 1.00 0.00 C ATOM 0 H ALA A 18 0.500 -5.159 -1.474 1.00 0.00 H new ATOM 0 HA ALA A 18 1.589 -7.199 -3.068 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.737 -6.048 -2.571 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.449 -4.882 -2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.939 -5.136 -1.268 1.00 0.00 H new ATOM 257 N SER A 19 1.482 -8.007 -0.053 1.00 0.00 N ATOM 258 CA SER A 19 1.859 -8.992 0.953 1.00 0.00 C ATOM 259 C SER A 19 1.667 -10.408 0.420 1.00 0.00 C ATOM 260 O SER A 19 2.622 -11.181 0.328 1.00 0.00 O ATOM 261 CB SER A 19 1.012 -8.801 2.212 1.00 0.00 C ATOM 262 OG SER A 19 -0.220 -9.495 2.058 1.00 0.00 O ATOM 0 H SER A 19 0.603 -7.524 0.133 1.00 0.00 H new ATOM 0 HA SER A 19 2.912 -8.849 1.196 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.547 -9.175 3.085 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.827 -7.740 2.382 1.00 0.00 H new ATOM 0 HG SER A 19 -0.880 -8.901 1.644 1.00 0.00 H new ATOM 268 N LYS A 20 0.430 -10.743 0.072 1.00 0.00 N ATOM 269 CA LYS A 20 0.122 -12.064 -0.448 1.00 0.00 C ATOM 270 C LYS A 20 1.129 -12.471 -1.521 1.00 0.00 C ATOM 271 O LYS A 20 1.535 -13.630 -1.594 1.00 0.00 O ATOM 272 CB LYS A 20 -1.290 -12.056 -1.033 1.00 0.00 C ATOM 273 CG LYS A 20 -1.302 -11.271 -2.348 1.00 0.00 C ATOM 274 CD LYS A 20 -2.721 -10.773 -2.634 1.00 0.00 C ATOM 275 CE LYS A 20 -2.798 -10.248 -4.069 1.00 0.00 C ATOM 276 NZ LYS A 20 -2.780 -11.395 -5.020 1.00 0.00 N ATOM 0 H LYS A 20 -0.373 -10.117 0.141 1.00 0.00 H new ATOM 0 HA LYS A 20 0.180 -12.788 0.365 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.628 -13.078 -1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.985 -11.606 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.615 -10.427 -2.286 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.956 -11.904 -3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.437 -11.582 -2.493 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.989 -9.984 -1.932 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.708 -9.663 -4.205 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.958 -9.582 -4.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.164 -11.091 -5.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.802 -11.726 -5.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.362 -12.169 -4.641 1.00 0.00 H new ATOM 290 N VAL A 21 1.527 -11.510 -2.348 1.00 0.00 N ATOM 291 CA VAL A 21 2.487 -11.783 -3.411 1.00 0.00 C ATOM 292 C VAL A 21 3.814 -12.254 -2.825 1.00 0.00 C ATOM 293 O VAL A 21 4.411 -13.217 -3.307 1.00 0.00 O ATOM 294 CB VAL A 21 2.715 -10.522 -4.246 1.00 0.00 C ATOM 295 CG1 VAL A 21 3.795 -10.790 -5.295 1.00 0.00 C ATOM 296 CG2 VAL A 21 1.411 -10.134 -4.948 1.00 0.00 C ATOM 0 H VAL A 21 1.203 -10.544 -2.304 1.00 0.00 H new ATOM 0 HA VAL A 21 2.083 -12.571 -4.047 1.00 0.00 H new ATOM 0 HB VAL A 21 3.036 -9.709 -3.594 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.956 -9.891 -5.889 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.724 -11.068 -4.798 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.475 -11.603 -5.947 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.572 -9.235 -5.544 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.092 -10.948 -5.599 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.640 -9.942 -4.202 1.00 0.00 H new ATOM 306 N MET A 22 4.270 -11.569 -1.782 1.00 0.00 N ATOM 307 CA MET A 22 5.529 -11.924 -1.137 1.00 0.00 C ATOM 308 C MET A 22 5.385 -13.221 -0.346 1.00 0.00 C ATOM 309 O MET A 22 6.266 -14.080 -0.377 1.00 0.00 O ATOM 310 CB MET A 22 5.969 -10.798 -0.204 1.00 0.00 C ATOM 311 CG MET A 22 7.488 -10.845 -0.011 1.00 0.00 C ATOM 312 SD MET A 22 8.301 -10.123 -1.458 1.00 0.00 S ATOM 313 CE MET A 22 9.990 -10.157 -0.810 1.00 0.00 C ATOM 0 H MET A 22 3.791 -10.770 -1.367 1.00 0.00 H new ATOM 0 HA MET A 22 6.283 -12.071 -1.911 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.676 -9.834 -0.620 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.468 -10.895 0.759 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.768 -10.297 0.889 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.816 -11.875 0.128 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.674 -9.748 -1.554 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.043 -9.558 0.099 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.272 -11.185 -0.584 1.00 0.00 H new ATOM 323 N ASN A 23 4.270 -13.354 0.365 1.00 0.00 N ATOM 324 CA ASN A 23 4.019 -14.542 1.163 1.00 0.00 C ATOM 325 C ASN A 23 3.953 -15.788 0.284 1.00 0.00 C ATOM 326 O ASN A 23 4.407 -16.861 0.681 1.00 0.00 O ATOM 327 CB ASN A 23 2.706 -14.373 1.920 1.00 0.00 C ATOM 328 CG ASN A 23 2.501 -12.909 2.295 1.00 0.00 C ATOM 329 OD1 ASN A 23 3.538 -12.132 2.448 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 1.365 -12.462 2.453 1.00 0.00 N flip ATOM 0 H ASN A 23 3.529 -12.654 0.403 1.00 0.00 H new ATOM 0 HA ASN A 23 4.840 -14.668 1.869 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.875 -14.718 1.304 1.00 0.00 H new ATOM 0 HB3 ASN A 23 2.714 -14.989 2.819 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.556 -13.071 2.333 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.233 -11.482 2.704 1.00 0.00 H new ATOM 337 N LYS A 24 3.387 -15.640 -0.909 1.00 0.00 N ATOM 338 CA LYS A 24 3.268 -16.763 -1.830 1.00 0.00 C ATOM 339 C LYS A 24 4.615 -17.087 -2.470 1.00 0.00 C ATOM 340 O LYS A 24 5.114 -18.206 -2.352 1.00 0.00 O ATOM 341 CB LYS A 24 2.247 -16.438 -2.914 1.00 0.00 C ATOM 342 CG LYS A 24 1.619 -17.733 -3.452 1.00 0.00 C ATOM 343 CD LYS A 24 0.442 -18.150 -2.566 1.00 0.00 C ATOM 344 CE LYS A 24 -0.268 -19.351 -3.193 1.00 0.00 C ATOM 345 NZ LYS A 24 -1.164 -19.983 -2.183 1.00 0.00 N ATOM 0 H LYS A 24 3.006 -14.761 -1.258 1.00 0.00 H new ATOM 0 HA LYS A 24 2.935 -17.635 -1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.470 -15.788 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.728 -15.893 -3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.279 -17.584 -4.477 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.366 -18.527 -3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.797 -18.405 -1.567 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.255 -17.320 -2.454 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.847 -19.033 -4.060 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.465 -20.075 -3.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.647 -20.800 -2.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.600 -20.301 -1.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.871 -19.290 -1.865 1.00 0.00 H new ATOM 359 N LEU A 25 5.198 -16.104 -3.149 1.00 0.00 N ATOM 360 CA LEU A 25 6.481 -16.299 -3.803 1.00 0.00 C ATOM 361 C LEU A 25 7.558 -16.653 -2.779 1.00 0.00 C ATOM 362 O LEU A 25 8.530 -17.335 -3.104 1.00 0.00 O ATOM 363 CB LEU A 25 6.862 -15.023 -4.569 1.00 0.00 C ATOM 364 CG LEU A 25 7.617 -14.045 -3.651 1.00 0.00 C ATOM 365 CD1 LEU A 25 9.114 -14.401 -3.604 1.00 0.00 C ATOM 366 CD2 LEU A 25 7.450 -12.618 -4.188 1.00 0.00 C ATOM 0 H LEU A 25 4.803 -15.170 -3.259 1.00 0.00 H new ATOM 0 HA LEU A 25 6.402 -17.128 -4.506 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.484 -15.279 -5.426 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.964 -14.544 -4.959 1.00 0.00 H new ATOM 0 HG LEU A 25 7.207 -14.115 -2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.634 -13.700 -2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.235 -15.414 -3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.534 -14.341 -4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.983 -11.921 -3.541 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.856 -12.559 -5.198 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.392 -12.358 -4.207 1.00 0.00 H new HETATM 378 N NH2 A 26 7.440 -16.227 -1.551 1.00 0.00 N TER 381 NH2 A 26