USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 236 hydrogens (0 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 LYS N :NH3+ 175:sc= -0.715 (180deg=-1.05) USER MOD Single : A 1 LYS NZ :NH3+ -149:sc= -0.355 (180deg=-1.64!) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= -0.253 (180deg=-1.91!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -4.65! C(o=-7.8!,f=-4.6!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -11! C(o=-11!,f=-13!) USER MOD Single : A 24 LYS NZ :NH3+ 147:sc= -0.246 (180deg=-1.39!) USER MOD Single : A 25 LYS NZ :NH3+ -106:sc= -3.45! (180deg=-7.19!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.195 -6.631 -11.563 1.00 0.00 N ATOM 2 CA LYS A 1 14.959 -6.275 -12.309 1.00 0.00 C ATOM 3 C LYS A 1 14.186 -5.245 -11.500 1.00 0.00 C ATOM 4 O LYS A 1 14.062 -5.369 -10.280 1.00 0.00 O ATOM 5 CB LYS A 1 14.081 -7.517 -12.541 1.00 0.00 C ATOM 6 CG LYS A 1 14.416 -8.638 -11.543 1.00 0.00 C ATOM 7 CD LYS A 1 13.552 -8.489 -10.286 1.00 0.00 C ATOM 8 CE LYS A 1 13.535 -9.811 -9.512 1.00 0.00 C ATOM 9 NZ LYS A 1 13.126 -10.920 -10.421 1.00 0.00 N ATOM 0 H1 LYS A 1 16.693 -7.396 -12.061 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.815 -5.798 -11.500 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.943 -6.948 -10.605 1.00 0.00 H new ATOM 0 HA LYS A 1 15.232 -5.868 -13.282 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.030 -7.244 -12.444 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.224 -7.880 -13.559 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.241 -9.611 -12.002 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.472 -8.597 -11.277 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.945 -7.692 -9.655 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.537 -8.205 -10.562 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.522 -10.013 -9.097 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.844 -9.743 -8.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.620 -11.647 -9.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.502 -10.547 -11.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.971 -11.341 -10.857 1.00 0.00 H new ATOM 25 N LYS A 2 13.669 -4.233 -12.184 1.00 0.00 N ATOM 26 CA LYS A 2 12.908 -3.182 -11.526 1.00 0.00 C ATOM 27 C LYS A 2 11.425 -3.308 -11.864 1.00 0.00 C ATOM 28 O LYS A 2 10.570 -3.167 -10.991 1.00 0.00 O ATOM 29 CB LYS A 2 13.413 -1.809 -11.981 1.00 0.00 C ATOM 30 CG LYS A 2 14.610 -1.373 -11.123 1.00 0.00 C ATOM 31 CD LYS A 2 14.111 -0.724 -9.824 1.00 0.00 C ATOM 32 CE LYS A 2 14.893 0.562 -9.545 1.00 0.00 C ATOM 33 NZ LYS A 2 16.332 0.369 -9.882 1.00 0.00 N ATOM 0 H LYS A 2 13.763 -4.119 -13.193 1.00 0.00 H new ATOM 0 HA LYS A 2 13.040 -3.283 -10.449 1.00 0.00 H new ATOM 0 HB2 LYS A 2 13.704 -1.850 -13.031 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.612 -1.074 -11.901 1.00 0.00 H new ATOM 0 HG2 LYS A 2 15.237 -2.235 -10.892 1.00 0.00 H new ATOM 0 HG3 LYS A 2 15.229 -0.668 -11.678 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.047 -0.502 -9.905 1.00 0.00 H new ATOM 0 HD3 LYS A 2 14.229 -1.419 -8.992 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.481 1.382 -10.132 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.791 0.839 -8.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.910 1.032 -9.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.613 -0.607 -9.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.478 0.547 -10.896 1.00 0.00 H new ATOM 47 N ALA A 3 11.124 -3.564 -13.138 1.00 0.00 N ATOM 48 CA ALA A 3 9.732 -3.687 -13.580 1.00 0.00 C ATOM 49 C ALA A 3 8.961 -2.446 -13.158 1.00 0.00 C ATOM 50 O ALA A 3 7.774 -2.512 -12.832 1.00 0.00 O ATOM 51 CB ALA A 3 9.081 -4.936 -12.972 1.00 0.00 C ATOM 0 H ALA A 3 11.817 -3.689 -13.876 1.00 0.00 H new ATOM 0 HA ALA A 3 9.712 -3.783 -14.666 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.048 -5.010 -13.312 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.631 -5.823 -13.287 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.101 -4.864 -11.885 1.00 0.00 H new ATOM 57 N LEU A 4 9.659 -1.316 -13.172 1.00 0.00 N ATOM 58 CA LEU A 4 9.063 -0.046 -12.792 1.00 0.00 C ATOM 59 C LEU A 4 7.803 0.196 -13.588 1.00 0.00 C ATOM 60 O LEU A 4 6.701 0.274 -13.045 1.00 0.00 O ATOM 61 CB LEU A 4 10.053 1.088 -13.072 1.00 0.00 C ATOM 62 CG LEU A 4 10.733 1.517 -11.776 1.00 0.00 C ATOM 63 CD1 LEU A 4 11.959 2.371 -12.105 1.00 0.00 C ATOM 64 CD2 LEU A 4 9.754 2.320 -10.919 1.00 0.00 C ATOM 0 H LEU A 4 10.640 -1.256 -13.444 1.00 0.00 H new ATOM 0 HA LEU A 4 8.820 -0.076 -11.730 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.801 0.759 -13.793 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.532 1.936 -13.517 1.00 0.00 H new ATOM 0 HG LEU A 4 11.047 0.633 -11.220 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.447 2.679 -11.180 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.657 1.789 -12.707 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.648 3.254 -12.663 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.245 2.624 -9.994 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.432 3.205 -11.467 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.886 1.704 -10.684 1.00 0.00 H new ATOM 76 N LEU A 5 7.991 0.318 -14.884 1.00 0.00 N ATOM 77 CA LEU A 5 6.883 0.559 -15.798 1.00 0.00 C ATOM 78 C LEU A 5 5.742 -0.391 -15.477 1.00 0.00 C ATOM 79 O LEU A 5 4.578 0.009 -15.416 1.00 0.00 O ATOM 80 CB LEU A 5 7.323 0.358 -17.255 1.00 0.00 C ATOM 81 CG LEU A 5 8.646 1.095 -17.536 1.00 0.00 C ATOM 82 CD1 LEU A 5 8.733 2.386 -16.713 1.00 0.00 C ATOM 83 CD2 LEU A 5 9.833 0.189 -17.191 1.00 0.00 C ATOM 0 H LEU A 5 8.903 0.255 -15.335 1.00 0.00 H new ATOM 0 HA LEU A 5 6.552 1.590 -15.675 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.444 -0.706 -17.459 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.548 0.725 -17.927 1.00 0.00 H new ATOM 0 HG LEU A 5 8.677 1.350 -18.595 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.675 2.891 -16.927 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.902 3.041 -16.975 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.683 2.145 -15.651 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.765 0.718 -17.393 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.790 -0.081 -16.136 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.790 -0.715 -17.799 1.00 0.00 H new ATOM 95 N ALA A 6 6.100 -1.648 -15.267 1.00 0.00 N ATOM 96 CA ALA A 6 5.118 -2.672 -14.936 1.00 0.00 C ATOM 97 C ALA A 6 4.483 -2.354 -13.597 1.00 0.00 C ATOM 98 O ALA A 6 3.258 -2.389 -13.444 1.00 0.00 O ATOM 99 CB ALA A 6 5.780 -4.051 -14.880 1.00 0.00 C ATOM 0 H ALA A 6 7.061 -1.985 -15.319 1.00 0.00 H new ATOM 0 HA ALA A 6 4.350 -2.685 -15.710 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.032 -4.804 -14.632 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.220 -4.283 -15.850 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.560 -4.049 -14.119 1.00 0.00 H new ATOM 105 N LEU A 7 5.326 -2.028 -12.632 1.00 0.00 N ATOM 106 CA LEU A 7 4.853 -1.680 -11.302 1.00 0.00 C ATOM 107 C LEU A 7 3.937 -0.476 -11.402 1.00 0.00 C ATOM 108 O LEU A 7 2.759 -0.543 -11.049 1.00 0.00 O ATOM 109 CB LEU A 7 6.037 -1.359 -10.384 1.00 0.00 C ATOM 110 CG LEU A 7 5.533 -0.898 -9.010 1.00 0.00 C ATOM 111 CD1 LEU A 7 6.533 -1.328 -7.940 1.00 0.00 C ATOM 112 CD2 LEU A 7 5.401 0.629 -8.988 1.00 0.00 C ATOM 0 H LEU A 7 6.339 -1.997 -12.744 1.00 0.00 H new ATOM 0 HA LEU A 7 4.307 -2.524 -10.880 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.668 -2.240 -10.271 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.654 -0.581 -10.833 1.00 0.00 H new ATOM 0 HG LEU A 7 4.559 -1.347 -8.815 1.00 0.00 H new ATOM 0 HD11 LEU A 7 6.181 -1.003 -6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.631 -2.414 -7.949 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.503 -0.875 -8.145 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.043 0.949 -8.010 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.373 1.081 -9.184 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.693 0.944 -9.755 1.00 0.00 H new ATOM 124 N ALA A 8 4.499 0.611 -11.911 1.00 0.00 N ATOM 125 CA ALA A 8 3.749 1.851 -12.097 1.00 0.00 C ATOM 126 C ALA A 8 2.401 1.534 -12.713 1.00 0.00 C ATOM 127 O ALA A 8 1.347 1.956 -12.229 1.00 0.00 O ATOM 128 CB ALA A 8 4.517 2.780 -13.033 1.00 0.00 C ATOM 0 H ALA A 8 5.475 0.662 -12.204 1.00 0.00 H new ATOM 0 HA ALA A 8 3.611 2.337 -11.131 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.955 3.704 -13.170 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.491 3.008 -12.600 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.654 2.292 -13.998 1.00 0.00 H new ATOM 134 N LEU A 9 2.463 0.778 -13.783 1.00 0.00 N ATOM 135 CA LEU A 9 1.262 0.362 -14.491 1.00 0.00 C ATOM 136 C LEU A 9 0.340 -0.376 -13.526 1.00 0.00 C ATOM 137 O LEU A 9 -0.812 0.013 -13.308 1.00 0.00 O ATOM 138 CB LEU A 9 1.648 -0.552 -15.658 1.00 0.00 C ATOM 139 CG LEU A 9 0.389 -1.085 -16.348 1.00 0.00 C ATOM 140 CD1 LEU A 9 0.710 -1.406 -17.806 1.00 0.00 C ATOM 141 CD2 LEU A 9 -0.097 -2.356 -15.647 1.00 0.00 C ATOM 0 H LEU A 9 3.333 0.434 -14.189 1.00 0.00 H new ATOM 0 HA LEU A 9 0.742 1.236 -14.884 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.259 -0.002 -16.374 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.252 -1.383 -15.295 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.393 -0.327 -16.297 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.184 -1.786 -18.300 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.048 -0.502 -18.312 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.496 -2.160 -17.848 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.993 -2.727 -16.146 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.683 -3.116 -15.690 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.328 -2.132 -14.606 1.00 0.00 H new ATOM 153 N HIS A 10 0.872 -1.437 -12.948 1.00 0.00 N ATOM 154 CA HIS A 10 0.124 -2.246 -11.992 1.00 0.00 C ATOM 155 C HIS A 10 -0.446 -1.365 -10.885 1.00 0.00 C ATOM 156 O HIS A 10 -1.632 -1.449 -10.553 1.00 0.00 O ATOM 157 CB HIS A 10 1.043 -3.306 -11.385 1.00 0.00 C ATOM 158 CG HIS A 10 0.216 -4.342 -10.675 1.00 0.00 C ATOM 159 ND1 HIS A 10 -0.426 -5.364 -11.355 1.00 0.00 N ATOM 160 CD2 HIS A 10 -0.083 -4.527 -9.347 1.00 0.00 C ATOM 161 CE1 HIS A 10 -1.073 -6.113 -10.443 1.00 0.00 C ATOM 162 NE2 HIS A 10 -0.899 -5.647 -9.204 1.00 0.00 N ATOM 0 H HIS A 10 1.823 -1.763 -13.122 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.700 -2.734 -12.512 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.640 -3.776 -12.167 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.740 -2.842 -10.687 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.262 -3.900 -8.538 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.662 -6.986 -10.684 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.281 -6.029 -8.339 1.00 0.00 H new ATOM 171 N HIS A 11 0.411 -0.524 -10.331 1.00 0.00 N ATOM 172 CA HIS A 11 0.029 0.398 -9.262 1.00 0.00 C ATOM 173 C HIS A 11 1.227 1.268 -8.886 1.00 0.00 C ATOM 174 O HIS A 11 1.855 1.859 -9.759 1.00 0.00 O ATOM 175 CB HIS A 11 -0.493 -0.369 -8.036 1.00 0.00 C ATOM 176 CG HIS A 11 0.564 -1.301 -7.508 1.00 0.00 C ATOM 177 ND1 HIS A 11 1.797 -1.670 -7.992 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 0.413 -1.974 -6.309 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 2.398 -2.562 -7.109 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 1.519 -2.710 -6.112 1.00 0.00 N flip ATOM 0 H HIS A 11 1.391 -0.457 -10.606 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.778 1.038 -9.619 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.787 0.335 -7.258 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.384 -0.936 -8.307 1.00 0.00 H new ATOM 0 HD1 HIS A 11 2.208 -1.340 -8.865 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.441 -1.918 -5.650 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.365 -3.033 -7.208 1.00 0.00 H new ATOM 189 N LEU A 12 1.559 1.353 -7.600 1.00 0.00 N ATOM 190 CA LEU A 12 2.696 2.169 -7.191 1.00 0.00 C ATOM 191 C LEU A 12 3.094 1.892 -5.750 1.00 0.00 C ATOM 192 O LEU A 12 4.091 1.218 -5.484 1.00 0.00 O ATOM 193 CB LEU A 12 2.361 3.659 -7.353 1.00 0.00 C ATOM 194 CG LEU A 12 3.321 4.301 -8.367 1.00 0.00 C ATOM 195 CD1 LEU A 12 2.671 5.548 -8.979 1.00 0.00 C ATOM 196 CD2 LEU A 12 4.622 4.705 -7.663 1.00 0.00 C ATOM 0 H LEU A 12 1.070 0.879 -6.841 1.00 0.00 H new ATOM 0 HA LEU A 12 3.537 1.908 -7.833 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.331 3.775 -7.690 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.441 4.166 -6.391 1.00 0.00 H new ATOM 0 HG LEU A 12 3.540 3.580 -9.155 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.355 6.000 -9.697 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.748 5.266 -9.485 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.447 6.266 -8.190 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.300 5.160 -8.385 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.400 5.421 -6.872 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.091 3.821 -7.231 1.00 0.00 H new ATOM 208 N ALA A 13 2.327 2.438 -4.830 1.00 0.00 N ATOM 209 CA ALA A 13 2.619 2.281 -3.411 1.00 0.00 C ATOM 210 C ALA A 13 2.311 0.871 -2.925 1.00 0.00 C ATOM 211 O ALA A 13 2.023 -0.027 -3.712 1.00 0.00 O ATOM 212 CB ALA A 13 1.802 3.286 -2.601 1.00 0.00 C ATOM 0 H ALA A 13 1.497 2.995 -5.033 1.00 0.00 H new ATOM 0 HA ALA A 13 3.684 2.463 -3.270 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.024 3.165 -1.541 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.059 4.299 -2.912 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.739 3.113 -2.772 1.00 0.00 H new ATOM 218 N HIS A 14 2.392 0.704 -1.609 1.00 0.00 N ATOM 219 CA HIS A 14 2.133 -0.571 -0.949 1.00 0.00 C ATOM 220 C HIS A 14 3.242 -1.542 -1.234 1.00 0.00 C ATOM 221 O HIS A 14 3.732 -2.246 -0.353 1.00 0.00 O ATOM 222 CB HIS A 14 0.817 -1.169 -1.445 1.00 0.00 C ATOM 223 CG HIS A 14 -0.317 -0.225 -1.153 1.00 0.00 C ATOM 224 ND1 HIS A 14 -1.335 0.005 -2.068 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.593 0.577 -0.073 1.00 0.00 C ATOM 226 CE1 HIS A 14 -2.169 0.915 -1.527 1.00 0.00 C ATOM 227 NE2 HIS A 14 -1.762 1.300 -0.312 1.00 0.00 N ATOM 0 H HIS A 14 2.641 1.455 -0.966 1.00 0.00 H new ATOM 0 HA HIS A 14 2.072 -0.389 0.124 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.876 -1.360 -2.516 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.637 -2.128 -0.959 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.004 0.639 0.825 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -3.057 1.288 -2.015 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.210 1.976 0.306 1.00 0.00 H new ATOM 236 N LEU A 15 3.626 -1.569 -2.478 1.00 0.00 N ATOM 237 CA LEU A 15 4.682 -2.467 -2.921 1.00 0.00 C ATOM 238 C LEU A 15 5.959 -1.696 -3.163 1.00 0.00 C ATOM 239 O LEU A 15 6.999 -2.274 -3.472 1.00 0.00 O ATOM 240 CB LEU A 15 4.273 -3.164 -4.215 1.00 0.00 C ATOM 241 CG LEU A 15 3.825 -4.604 -3.923 1.00 0.00 C ATOM 242 CD1 LEU A 15 3.374 -5.275 -5.224 1.00 0.00 C ATOM 243 CD2 LEU A 15 4.992 -5.400 -3.329 1.00 0.00 C ATOM 0 H LEU A 15 3.230 -0.983 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 15 4.847 -3.210 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.463 -2.613 -4.693 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.110 -3.170 -4.913 1.00 0.00 H new ATOM 0 HG LEU A 15 2.998 -4.582 -3.213 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.056 -6.297 -5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.542 -4.716 -5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.203 -5.290 -5.932 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.669 -6.421 -3.124 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.819 -5.417 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.319 -4.929 -2.402 1.00 0.00 H new ATOM 255 N ALA A 16 5.859 -0.393 -3.039 1.00 0.00 N ATOM 256 CA ALA A 16 7.012 0.467 -3.267 1.00 0.00 C ATOM 257 C ALA A 16 7.771 0.763 -1.981 1.00 0.00 C ATOM 258 O ALA A 16 8.939 0.432 -1.857 1.00 0.00 O ATOM 259 CB ALA A 16 6.568 1.786 -3.904 1.00 0.00 C ATOM 0 H ALA A 16 5.002 0.098 -2.784 1.00 0.00 H new ATOM 0 HA ALA A 16 7.682 -0.068 -3.940 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.438 2.421 -4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.080 1.583 -4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.870 2.294 -3.239 1.00 0.00 H new ATOM 265 N LEU A 17 7.094 1.396 -1.045 1.00 0.00 N ATOM 266 CA LEU A 17 7.694 1.785 0.230 1.00 0.00 C ATOM 267 C LEU A 17 8.627 0.720 0.765 1.00 0.00 C ATOM 268 O LEU A 17 9.828 0.929 0.921 1.00 0.00 O ATOM 269 CB LEU A 17 6.597 2.034 1.264 1.00 0.00 C ATOM 270 CG LEU A 17 5.404 1.104 1.008 1.00 0.00 C ATOM 271 CD1 LEU A 17 4.976 0.449 2.324 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.240 1.921 0.442 1.00 0.00 C ATOM 0 H LEU A 17 6.113 1.658 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 17 8.270 2.693 0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.989 1.867 2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.273 3.074 1.218 1.00 0.00 H new ATOM 0 HG LEU A 17 5.689 0.331 0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.128 -0.212 2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.806 -0.129 2.730 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.688 1.221 3.038 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.390 1.264 0.258 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.955 2.692 1.158 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.545 2.389 -0.494 1.00 0.00 H new ATOM 284 N HIS A 18 8.038 -0.403 1.067 1.00 0.00 N ATOM 285 CA HIS A 18 8.779 -1.529 1.625 1.00 0.00 C ATOM 286 C HIS A 18 9.959 -1.895 0.746 1.00 0.00 C ATOM 287 O HIS A 18 11.076 -2.100 1.222 1.00 0.00 O ATOM 288 CB HIS A 18 7.839 -2.716 1.761 1.00 0.00 C ATOM 289 CG HIS A 18 7.662 -3.379 0.432 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.175 -4.633 0.145 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.043 -2.952 -0.708 1.00 0.00 C ATOM 292 CE1 HIS A 18 7.862 -4.912 -1.133 1.00 0.00 C ATOM 293 NE2 HIS A 18 7.173 -3.920 -1.699 1.00 0.00 N ATOM 0 H HIS A 18 7.041 -0.576 0.940 1.00 0.00 H new ATOM 0 HA HIS A 18 9.169 -1.248 2.603 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.240 -3.428 2.482 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.874 -2.385 2.144 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.531 -2.008 -0.823 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.135 -5.827 -1.639 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.817 -3.880 -2.654 1.00 0.00 H new ATOM 302 N LEU A 19 9.694 -1.960 -0.541 1.00 0.00 N ATOM 303 CA LEU A 19 10.723 -2.296 -1.506 1.00 0.00 C ATOM 304 C LEU A 19 11.696 -1.145 -1.602 1.00 0.00 C ATOM 305 O LEU A 19 12.882 -1.330 -1.860 1.00 0.00 O ATOM 306 CB LEU A 19 10.088 -2.563 -2.875 1.00 0.00 C ATOM 307 CG LEU A 19 11.182 -2.732 -3.935 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.918 -4.053 -3.706 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.547 -2.723 -5.327 1.00 0.00 C ATOM 0 H LEU A 19 8.774 -1.785 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 19 11.249 -3.195 -1.186 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.471 -3.461 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.430 -1.738 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 19 11.894 -1.910 -3.860 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.696 -4.172 -4.461 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.372 -4.050 -2.715 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.212 -4.880 -3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.324 -2.843 -6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.834 -3.543 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.031 -1.776 -5.485 1.00 0.00 H new ATOM 321 N ALA A 20 11.173 0.046 -1.381 1.00 0.00 N ATOM 322 CA ALA A 20 11.989 1.252 -1.435 1.00 0.00 C ATOM 323 C ALA A 20 13.116 1.132 -0.434 1.00 0.00 C ATOM 324 O ALA A 20 14.291 1.223 -0.788 1.00 0.00 O ATOM 325 CB ALA A 20 11.145 2.494 -1.129 1.00 0.00 C ATOM 0 H ALA A 20 10.190 0.208 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 20 12.398 1.360 -2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.775 3.382 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.344 2.579 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.715 2.405 -0.131 1.00 0.00 H new ATOM 331 N LEU A 21 12.752 0.898 0.814 1.00 0.00 N ATOM 332 CA LEU A 21 13.744 0.732 1.862 1.00 0.00 C ATOM 333 C LEU A 21 14.690 -0.390 1.475 1.00 0.00 C ATOM 334 O LEU A 21 15.911 -0.226 1.463 1.00 0.00 O ATOM 335 CB LEU A 21 13.055 0.378 3.185 1.00 0.00 C ATOM 336 CG LEU A 21 12.240 1.575 3.683 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.146 1.088 4.634 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.163 2.559 4.416 1.00 0.00 C ATOM 0 H LEU A 21 11.784 0.819 1.126 1.00 0.00 H new ATOM 0 HA LEU A 21 14.298 1.663 1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.403 -0.485 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.800 0.099 3.930 1.00 0.00 H new ATOM 0 HG LEU A 21 11.781 2.079 2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.566 1.940 4.988 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.489 0.395 4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.602 0.581 5.484 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.581 3.410 4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.627 2.059 5.266 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.938 2.908 3.734 1.00 0.00 H new ATOM 350 N ALA A 22 14.103 -1.531 1.157 1.00 0.00 N ATOM 351 CA ALA A 22 14.873 -2.704 0.767 1.00 0.00 C ATOM 352 C ALA A 22 15.787 -2.381 -0.400 1.00 0.00 C ATOM 353 O ALA A 22 16.978 -2.690 -0.374 1.00 0.00 O ATOM 354 CB ALA A 22 13.937 -3.852 0.379 1.00 0.00 C ATOM 0 H ALA A 22 13.093 -1.672 1.161 1.00 0.00 H new ATOM 0 HA ALA A 22 15.480 -3.007 1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.528 -4.721 0.090 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.305 -4.109 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.311 -3.544 -0.459 1.00 0.00 H new ATOM 360 N LEU A 23 15.217 -1.770 -1.423 1.00 0.00 N ATOM 361 CA LEU A 23 15.979 -1.407 -2.611 1.00 0.00 C ATOM 362 C LEU A 23 16.992 -0.327 -2.277 1.00 0.00 C ATOM 363 O LEU A 23 18.171 -0.439 -2.611 1.00 0.00 O ATOM 364 CB LEU A 23 15.033 -0.920 -3.714 1.00 0.00 C ATOM 365 CG LEU A 23 15.837 -0.588 -4.977 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.030 -0.986 -6.213 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.145 0.915 -5.018 1.00 0.00 C ATOM 0 H LEU A 23 14.230 -1.514 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 23 16.513 -2.288 -2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.291 -1.688 -3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.488 -0.038 -3.376 1.00 0.00 H new ATOM 0 HG LEU A 23 16.776 -1.142 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.601 -0.750 -7.111 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.824 -2.056 -6.184 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.089 -0.436 -6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.716 1.145 -5.917 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.211 1.478 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.726 1.191 -4.138 1.00 0.00 H new ATOM 379 N LYS A 24 16.527 0.714 -1.612 1.00 0.00 N ATOM 380 CA LYS A 24 17.404 1.812 -1.228 1.00 0.00 C ATOM 381 C LYS A 24 18.549 1.278 -0.384 1.00 0.00 C ATOM 382 O LYS A 24 19.723 1.568 -0.638 1.00 0.00 O ATOM 383 CB LYS A 24 16.629 2.873 -0.440 1.00 0.00 C ATOM 384 CG LYS A 24 17.487 4.134 -0.302 1.00 0.00 C ATOM 385 CD LYS A 24 17.018 4.954 0.907 1.00 0.00 C ATOM 386 CE LYS A 24 18.135 5.035 1.948 1.00 0.00 C ATOM 387 NZ LYS A 24 19.378 5.556 1.316 1.00 0.00 N ATOM 0 H LYS A 24 15.554 0.825 -1.327 1.00 0.00 H new ATOM 0 HA LYS A 24 17.801 2.275 -2.132 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.695 3.110 -0.950 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.366 2.489 0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.535 3.860 -0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 24 17.416 4.734 -1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.733 5.957 0.588 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.132 4.495 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.833 5.686 2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.319 4.049 2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.911 6.119 2.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.964 4.759 0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.129 6.154 0.503 1.00 0.00 H new ATOM 401 N LYS A 25 18.196 0.487 0.611 1.00 0.00 N ATOM 402 CA LYS A 25 19.188 -0.106 1.493 1.00 0.00 C ATOM 403 C LYS A 25 20.032 -1.101 0.709 1.00 0.00 C ATOM 404 O LYS A 25 21.264 -1.023 0.718 1.00 0.00 O ATOM 405 CB LYS A 25 18.496 -0.809 2.665 1.00 0.00 C ATOM 406 CG LYS A 25 19.543 -1.467 3.573 1.00 0.00 C ATOM 407 CD LYS A 25 19.688 -2.946 3.197 1.00 0.00 C ATOM 408 CE LYS A 25 21.150 -3.376 3.324 1.00 0.00 C ATOM 409 NZ LYS A 25 21.991 -2.611 2.359 1.00 0.00 N ATOM 0 H LYS A 25 17.231 0.239 0.830 1.00 0.00 H new ATOM 0 HA LYS A 25 19.833 0.678 1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.908 -0.090 3.235 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.803 -1.562 2.290 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.501 -0.959 3.469 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.245 -1.374 4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.062 -3.558 3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.340 -3.106 2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.501 -3.204 4.341 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.242 -4.445 3.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 22.267 -3.231 1.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.449 -1.803 1.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 22.845 -2.264 2.841 1.00 0.00 H new ATOM 423 N ALA A 26 19.357 -2.025 0.036 1.00 0.00 N ATOM 424 CA ALA A 26 20.022 -3.045 -0.768 1.00 0.00 C ATOM 425 C ALA A 26 20.809 -4.006 0.124 1.00 0.00 C ATOM 426 O ALA A 26 22.006 -3.826 0.264 1.00 0.00 O ATOM 427 CB ALA A 26 20.952 -2.394 -1.801 1.00 0.00 C ATOM 428 OXT ALA A 26 20.205 -4.915 0.653 1.00 0.00 O ATOM 0 H ALA A 26 18.339 -2.089 0.031 1.00 0.00 H new ATOM 0 HA ALA A 26 19.258 -3.614 -1.298 1.00 0.00 H new ATOM 0 HB1 ALA A 26 21.439 -3.170 -2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 26 20.370 -1.749 -2.459 1.00 0.00 H new ATOM 0 HB3 ALA A 26 21.708 -1.800 -1.287 1.00 0.00 H new TER 434 ALA A 26