USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 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+ 146:sc= -0.242 (180deg=-1.21) USER MOD Single : A 1 LYS NZ :NH3+ -147:sc= -0.33 (180deg=-1.78!) USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0282) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HE2:sc= -1.31 K(o=-1.3,f=-2.8) USER MOD Single : A 14 HIS : no HD1:sc= -6.75! C(o=-6.8!,f=-8.6!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -8.62! C(o=-11!,f=-8.6!) USER MOD Single : A 24 LYS NZ :NH3+ 149:sc= 0.0783 (180deg=-2.74!) USER MOD Single : A 25 LYS NZ :NH3+ 136:sc= 0.549 (180deg=-2.86!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.891 1.729 16.597 1.00 0.00 N ATOM 2 CA LYS A 1 -8.011 2.777 16.016 1.00 0.00 C ATOM 3 C LYS A 1 -8.845 3.669 15.110 1.00 0.00 C ATOM 4 O LYS A 1 -9.787 3.202 14.458 1.00 0.00 O ATOM 5 CB LYS A 1 -6.878 2.123 15.209 1.00 0.00 C ATOM 6 CG LYS A 1 -7.468 1.147 14.186 1.00 0.00 C ATOM 7 CD LYS A 1 -6.343 0.318 13.555 1.00 0.00 C ATOM 8 CE LYS A 1 -6.924 -0.962 12.944 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.695 -1.697 13.980 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.352 0.847 16.711 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.240 2.044 17.525 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.698 1.562 15.962 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.569 3.372 16.815 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.293 2.889 14.700 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.199 1.596 15.879 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.190 0.489 14.671 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.006 1.696 13.413 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.836 0.901 12.787 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.597 0.066 14.309 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.570 -0.715 12.101 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.122 -1.591 12.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.614 -2.720 13.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.316 -1.470 14.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.695 -1.416 13.933 1.00 0.00 H new ATOM 25 N LYS A 2 -8.491 4.949 15.060 1.00 0.00 N ATOM 26 CA LYS A 2 -9.207 5.902 14.222 1.00 0.00 C ATOM 27 C LYS A 2 -8.763 5.753 12.771 1.00 0.00 C ATOM 28 O LYS A 2 -7.600 6.004 12.443 1.00 0.00 O ATOM 29 CB LYS A 2 -8.939 7.335 14.699 1.00 0.00 C ATOM 30 CG LYS A 2 -9.548 7.531 16.093 1.00 0.00 C ATOM 31 CD LYS A 2 -10.521 8.719 16.073 1.00 0.00 C ATOM 32 CE LYS A 2 -11.916 8.240 15.659 1.00 0.00 C ATOM 33 NZ LYS A 2 -12.600 7.604 16.818 1.00 0.00 N ATOM 0 H LYS A 2 -7.715 5.349 15.588 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.275 5.698 14.295 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.866 7.525 14.729 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.370 8.050 13.998 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.071 6.626 16.402 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -8.758 7.708 16.823 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.563 9.183 17.058 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.166 9.480 15.378 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.505 9.082 15.295 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.836 7.528 14.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.603 7.451 16.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.150 6.691 17.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.526 8.226 17.648 1.00 0.00 H new ATOM 47 N ALA A 3 -9.686 5.338 11.908 1.00 0.00 N ATOM 48 CA ALA A 3 -9.374 5.161 10.492 1.00 0.00 C ATOM 49 C ALA A 3 -10.302 6.017 9.641 1.00 0.00 C ATOM 50 O ALA A 3 -11.388 6.399 10.086 1.00 0.00 O ATOM 51 CB ALA A 3 -9.529 3.689 10.100 1.00 0.00 C ATOM 0 H ALA A 3 -10.650 5.119 12.161 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.343 5.471 10.320 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -9.294 3.567 9.043 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.848 3.080 10.695 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -10.555 3.370 10.283 1.00 0.00 H new ATOM 57 N LEU A 4 -9.875 6.311 8.422 1.00 0.00 N ATOM 58 CA LEU A 4 -10.678 7.116 7.514 1.00 0.00 C ATOM 59 C LEU A 4 -11.138 6.263 6.348 1.00 0.00 C ATOM 60 O LEU A 4 -10.866 5.062 6.303 1.00 0.00 O ATOM 61 CB LEU A 4 -9.864 8.296 6.978 1.00 0.00 C ATOM 62 CG LEU A 4 -8.996 8.891 8.090 1.00 0.00 C ATOM 63 CD1 LEU A 4 -8.151 10.027 7.513 1.00 0.00 C ATOM 64 CD2 LEU A 4 -9.893 9.440 9.207 1.00 0.00 C ATOM 0 H LEU A 4 -8.980 6.005 8.040 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.540 7.497 8.061 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.234 7.966 6.152 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.534 9.059 6.583 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.345 8.117 8.498 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.530 10.455 8.300 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.513 9.639 6.719 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.806 10.798 7.108 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.273 9.863 9.997 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.544 10.215 8.803 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.501 8.633 9.616 1.00 0.00 H new ATOM 76 N LEU A 5 -11.817 6.890 5.401 1.00 0.00 N ATOM 77 CA LEU A 5 -12.300 6.177 4.222 1.00 0.00 C ATOM 78 C LEU A 5 -11.170 6.017 3.217 1.00 0.00 C ATOM 79 O LEU A 5 -10.522 6.994 2.838 1.00 0.00 O ATOM 80 CB LEU A 5 -13.462 6.943 3.575 1.00 0.00 C ATOM 81 CG LEU A 5 -14.790 6.217 3.843 1.00 0.00 C ATOM 82 CD1 LEU A 5 -14.826 4.893 3.078 1.00 0.00 C ATOM 83 CD2 LEU A 5 -14.944 5.938 5.345 1.00 0.00 C ATOM 0 H LEU A 5 -12.047 7.884 5.422 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.653 5.193 4.529 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -13.506 7.956 3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -13.297 7.030 2.501 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.609 6.853 3.507 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.770 4.385 3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -14.733 5.088 2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.000 4.261 3.405 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.888 5.423 5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.119 5.312 5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.934 6.880 5.893 1.00 0.00 H new ATOM 95 N ALA A 6 -10.938 4.783 2.784 1.00 0.00 N ATOM 96 CA ALA A 6 -9.877 4.506 1.819 1.00 0.00 C ATOM 97 C ALA A 6 -9.966 3.072 1.321 1.00 0.00 C ATOM 98 O ALA A 6 -10.726 2.262 1.858 1.00 0.00 O ATOM 99 CB ALA A 6 -8.510 4.734 2.461 1.00 0.00 C ATOM 0 H ALA A 6 -11.465 3.963 3.082 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.000 5.183 0.974 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.727 4.525 1.733 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.431 5.770 2.791 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.395 4.070 3.318 1.00 0.00 H new ATOM 105 N LEU A 7 -9.172 2.752 0.305 1.00 0.00 N ATOM 106 CA LEU A 7 -9.164 1.402 -0.235 1.00 0.00 C ATOM 107 C LEU A 7 -8.023 0.612 0.388 1.00 0.00 C ATOM 108 O LEU A 7 -6.849 0.917 0.170 1.00 0.00 O ATOM 109 CB LEU A 7 -9.011 1.420 -1.753 1.00 0.00 C ATOM 110 CG LEU A 7 -9.925 0.346 -2.353 1.00 0.00 C ATOM 111 CD1 LEU A 7 -11.226 0.983 -2.839 1.00 0.00 C ATOM 112 CD2 LEU A 7 -9.221 -0.329 -3.523 1.00 0.00 C ATOM 0 H LEU A 7 -8.534 3.401 -0.155 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.115 0.928 0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.273 2.402 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.974 1.231 -2.030 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.153 -0.397 -1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.871 0.214 -3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.734 1.459 -2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.003 1.731 -3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.873 -1.092 -3.948 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.988 0.414 -4.285 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.298 -0.793 -3.174 1.00 0.00 H new ATOM 124 N ALA A 8 -8.382 -0.402 1.163 1.00 0.00 N ATOM 125 CA ALA A 8 -7.393 -1.238 1.846 1.00 0.00 C ATOM 126 C ALA A 8 -6.456 -1.903 0.855 1.00 0.00 C ATOM 127 O ALA A 8 -5.329 -2.269 1.194 1.00 0.00 O ATOM 128 CB ALA A 8 -8.105 -2.316 2.658 1.00 0.00 C ATOM 0 H ALA A 8 -9.351 -0.669 1.337 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.806 -0.596 2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.366 -2.937 3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.753 -1.846 3.397 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.705 -2.937 1.992 1.00 0.00 H new ATOM 134 N LEU A 9 -6.940 -2.052 -0.355 1.00 0.00 N ATOM 135 CA LEU A 9 -6.167 -2.669 -1.419 1.00 0.00 C ATOM 136 C LEU A 9 -5.052 -1.743 -1.859 1.00 0.00 C ATOM 137 O LEU A 9 -3.873 -2.015 -1.636 1.00 0.00 O ATOM 138 CB LEU A 9 -7.080 -2.938 -2.602 1.00 0.00 C ATOM 139 CG LEU A 9 -6.997 -4.412 -3.012 1.00 0.00 C ATOM 140 CD1 LEU A 9 -7.960 -4.677 -4.166 1.00 0.00 C ATOM 141 CD2 LEU A 9 -5.567 -4.761 -3.453 1.00 0.00 C ATOM 0 H LEU A 9 -7.874 -1.753 -0.634 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.736 -3.601 -1.053 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.107 -2.683 -2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.796 -2.303 -3.441 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.268 -5.031 -2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.900 -5.726 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.978 -4.445 -3.851 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.691 -4.049 -5.016 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.521 -5.811 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.286 -4.138 -4.303 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.878 -4.581 -2.628 1.00 0.00 H new ATOM 153 N HIS A 10 -5.448 -0.630 -2.463 1.00 0.00 N ATOM 154 CA HIS A 10 -4.489 0.364 -2.918 1.00 0.00 C ATOM 155 C HIS A 10 -3.564 0.651 -1.772 1.00 0.00 C ATOM 156 O HIS A 10 -2.352 0.781 -1.928 1.00 0.00 O ATOM 157 CB HIS A 10 -5.207 1.649 -3.310 1.00 0.00 C ATOM 158 CG HIS A 10 -5.578 1.605 -4.767 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.280 2.644 -5.633 1.00 0.00 N ATOM 160 CD2 HIS A 10 -6.223 0.657 -5.526 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.738 2.302 -6.852 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.324 1.100 -6.843 1.00 0.00 N ATOM 0 H HIS A 10 -6.423 -0.395 -2.648 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.944 -0.008 -3.786 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.103 1.775 -2.702 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.565 2.508 -3.115 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.595 -0.288 -5.157 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.644 2.923 -7.731 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.752 0.613 -7.630 1.00 0.00 H new ATOM 171 N HIS A 11 -4.184 0.716 -0.615 1.00 0.00 N ATOM 172 CA HIS A 11 -3.492 0.948 0.630 1.00 0.00 C ATOM 173 C HIS A 11 -2.230 0.121 0.689 1.00 0.00 C ATOM 174 O HIS A 11 -1.165 0.597 1.079 1.00 0.00 O ATOM 175 CB HIS A 11 -4.404 0.511 1.760 1.00 0.00 C ATOM 176 CG HIS A 11 -4.857 1.713 2.531 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.349 2.031 3.781 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.747 2.705 2.217 1.00 0.00 C ATOM 179 CE1 HIS A 11 -4.929 3.187 4.170 1.00 0.00 C ATOM 180 NE2 HIS A 11 -5.790 3.640 3.250 1.00 0.00 N ATOM 0 H HIS A 11 -5.193 0.608 -0.512 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.232 2.003 0.713 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.266 -0.023 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.878 -0.180 2.419 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.664 1.491 4.310 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.327 2.755 1.308 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.724 3.684 5.107 1.00 0.00 H new ATOM 189 N LEU A 12 -2.367 -1.127 0.297 1.00 0.00 N ATOM 190 CA LEU A 12 -1.239 -2.042 0.312 1.00 0.00 C ATOM 191 C LEU A 12 -0.264 -1.649 -0.772 1.00 0.00 C ATOM 192 O LEU A 12 0.943 -1.525 -0.542 1.00 0.00 O ATOM 193 CB LEU A 12 -1.720 -3.479 0.095 1.00 0.00 C ATOM 194 CG LEU A 12 -1.245 -4.359 1.251 1.00 0.00 C ATOM 195 CD1 LEU A 12 -1.957 -5.712 1.188 1.00 0.00 C ATOM 196 CD2 LEU A 12 0.263 -4.579 1.130 1.00 0.00 C ATOM 0 H LEU A 12 -3.242 -1.533 -0.035 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.743 -1.988 1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.808 -3.503 0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.335 -3.863 -0.850 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.472 -3.870 2.198 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.619 -6.340 2.012 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.034 -5.561 1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.727 -6.201 0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.606 -5.206 1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.484 -5.070 0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.775 -3.618 1.169 1.00 0.00 H new ATOM 208 N ALA A 13 -0.810 -1.425 -1.947 1.00 0.00 N ATOM 209 CA ALA A 13 0.003 -1.010 -3.085 1.00 0.00 C ATOM 210 C ALA A 13 0.683 0.305 -2.746 1.00 0.00 C ATOM 211 O ALA A 13 1.767 0.611 -3.236 1.00 0.00 O ATOM 212 CB ALA A 13 -0.867 -0.832 -4.331 1.00 0.00 C ATOM 0 H ALA A 13 -1.806 -1.520 -2.146 1.00 0.00 H new ATOM 0 HA ALA A 13 0.749 -1.777 -3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.243 -0.522 -5.169 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.355 -1.776 -4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.623 -0.070 -4.141 1.00 0.00 H new ATOM 218 N HIS A 14 0.017 1.069 -1.904 1.00 0.00 N ATOM 219 CA HIS A 14 0.518 2.361 -1.469 1.00 0.00 C ATOM 220 C HIS A 14 1.704 2.172 -0.554 1.00 0.00 C ATOM 221 O HIS A 14 2.776 2.732 -0.776 1.00 0.00 O ATOM 222 CB HIS A 14 -0.605 3.124 -0.772 1.00 0.00 C ATOM 223 CG HIS A 14 -0.118 3.797 0.484 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.910 4.728 0.485 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.530 3.684 1.785 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.083 5.136 1.759 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.230 4.527 2.593 1.00 0.00 N ATOM 0 H HIS A 14 -0.885 0.814 -1.502 1.00 0.00 H new ATOM 0 HA HIS A 14 0.851 2.941 -2.329 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.015 3.872 -1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.416 2.437 -0.527 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.324 3.039 2.132 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.818 5.864 2.068 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.153 4.653 3.602 1.00 0.00 H new ATOM 236 N LEU A 15 1.523 1.346 0.451 1.00 0.00 N ATOM 237 CA LEU A 15 2.616 1.058 1.352 1.00 0.00 C ATOM 238 C LEU A 15 3.733 0.560 0.498 1.00 0.00 C ATOM 239 O LEU A 15 4.905 0.840 0.719 1.00 0.00 O ATOM 240 CB LEU A 15 2.248 -0.066 2.320 1.00 0.00 C ATOM 241 CG LEU A 15 1.595 0.463 3.599 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.778 1.718 3.305 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.672 -0.623 4.137 1.00 0.00 C ATOM 0 H LEU A 15 0.647 0.869 0.663 1.00 0.00 H new ATOM 0 HA LEU A 15 2.870 1.948 1.928 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.567 -0.760 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.145 -0.629 2.578 1.00 0.00 H new ATOM 0 HG LEU A 15 2.365 0.718 4.327 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.322 2.079 4.227 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.431 2.490 2.897 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.003 1.483 2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.192 -0.273 5.051 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.090 -0.855 3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.253 -1.520 4.353 1.00 0.00 H new ATOM 255 N ALA A 16 3.322 -0.188 -0.497 1.00 0.00 N ATOM 256 CA ALA A 16 4.260 -0.771 -1.435 1.00 0.00 C ATOM 257 C ALA A 16 4.935 0.318 -2.238 1.00 0.00 C ATOM 258 O ALA A 16 6.088 0.188 -2.641 1.00 0.00 O ATOM 259 CB ALA A 16 3.542 -1.739 -2.375 1.00 0.00 C ATOM 0 H ALA A 16 2.344 -0.410 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 16 5.015 -1.322 -0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.260 -2.168 -3.073 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.081 -2.537 -1.793 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.772 -1.203 -2.930 1.00 0.00 H new ATOM 265 N LEU A 17 4.203 1.391 -2.466 1.00 0.00 N ATOM 266 CA LEU A 17 4.724 2.509 -3.233 1.00 0.00 C ATOM 267 C LEU A 17 5.980 3.056 -2.600 1.00 0.00 C ATOM 268 O LEU A 17 7.001 3.219 -3.273 1.00 0.00 O ATOM 269 CB LEU A 17 3.639 3.594 -3.369 1.00 0.00 C ATOM 270 CG LEU A 17 4.021 4.899 -2.645 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.137 5.628 -3.401 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.789 5.803 -2.580 1.00 0.00 C ATOM 0 H LEU A 17 3.247 1.514 -2.132 1.00 0.00 H new ATOM 0 HA LEU A 17 4.992 2.164 -4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.469 3.804 -4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.700 3.218 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 17 4.375 4.660 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.393 6.547 -2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.016 4.986 -3.459 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.797 5.870 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.045 6.731 -2.069 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.448 6.027 -3.591 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.994 5.296 -2.033 1.00 0.00 H new ATOM 284 N HIS A 18 5.923 3.325 -1.315 1.00 0.00 N ATOM 285 CA HIS A 18 7.107 3.842 -0.650 1.00 0.00 C ATOM 286 C HIS A 18 8.048 2.707 -0.385 1.00 0.00 C ATOM 287 O HIS A 18 9.251 2.800 -0.631 1.00 0.00 O ATOM 288 CB HIS A 18 6.744 4.558 0.631 1.00 0.00 C ATOM 289 CG HIS A 18 6.217 3.610 1.657 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.948 3.176 1.910 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.028 3.027 2.616 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.956 2.333 3.021 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.238 2.276 3.406 1.00 0.00 N flip ATOM 0 H HIS A 18 5.102 3.202 -0.723 1.00 0.00 H new ATOM 0 HA HIS A 18 7.594 4.572 -1.296 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.622 5.070 1.024 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.996 5.323 0.422 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.096 3.152 2.712 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.112 1.834 3.473 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.574 1.731 4.200 1.00 0.00 H new ATOM 302 N LEU A 19 7.472 1.613 0.065 1.00 0.00 N ATOM 303 CA LEU A 19 8.262 0.418 0.303 1.00 0.00 C ATOM 304 C LEU A 19 9.129 0.202 -0.915 1.00 0.00 C ATOM 305 O LEU A 19 10.258 -0.272 -0.827 1.00 0.00 O ATOM 306 CB LEU A 19 7.373 -0.817 0.479 1.00 0.00 C ATOM 307 CG LEU A 19 7.584 -1.430 1.860 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.071 -1.703 2.088 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.076 -0.469 2.931 1.00 0.00 C ATOM 0 H LEU A 19 6.477 1.523 0.271 1.00 0.00 H new ATOM 0 HA LEU A 19 8.847 0.552 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.326 -0.541 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.604 -1.552 -0.292 1.00 0.00 H new ATOM 0 HG LEU A 19 7.033 -2.368 1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.213 -2.141 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.434 -2.396 1.329 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.627 -0.768 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.228 -0.909 3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.623 0.471 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.013 -0.282 2.777 1.00 0.00 H new ATOM 321 N ALA A 20 8.575 0.572 -2.055 1.00 0.00 N ATOM 322 CA ALA A 20 9.299 0.427 -3.309 1.00 0.00 C ATOM 323 C ALA A 20 10.488 1.356 -3.319 1.00 0.00 C ATOM 324 O ALA A 20 11.639 0.917 -3.351 1.00 0.00 O ATOM 325 CB ALA A 20 8.392 0.736 -4.502 1.00 0.00 C ATOM 0 H ALA A 20 7.640 0.970 -2.141 1.00 0.00 H new ATOM 0 HA ALA A 20 9.639 -0.605 -3.394 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.956 0.621 -5.427 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.547 0.048 -4.504 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.026 1.760 -4.425 1.00 0.00 H new ATOM 331 N LEU A 21 10.205 2.642 -3.274 1.00 0.00 N ATOM 332 CA LEU A 21 11.261 3.642 -3.265 1.00 0.00 C ATOM 333 C LEU A 21 12.242 3.336 -2.151 1.00 0.00 C ATOM 334 O LEU A 21 13.456 3.363 -2.346 1.00 0.00 O ATOM 335 CB LEU A 21 10.671 5.038 -3.050 1.00 0.00 C ATOM 336 CG LEU A 21 10.545 5.771 -4.391 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.919 5.870 -5.067 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.575 5.016 -5.307 1.00 0.00 C ATOM 0 H LEU A 21 9.259 3.021 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 21 11.774 3.617 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.692 4.958 -2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.306 5.609 -2.373 1.00 0.00 H new ATOM 0 HG LEU A 21 10.163 6.776 -4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.820 6.392 -6.019 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.603 6.420 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.311 4.868 -5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.489 5.541 -6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.950 4.008 -5.482 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.595 4.962 -4.833 1.00 0.00 H new ATOM 350 N ALA A 22 11.698 3.045 -0.984 1.00 0.00 N ATOM 351 CA ALA A 22 12.514 2.732 0.184 1.00 0.00 C ATOM 352 C ALA A 22 13.458 1.574 -0.106 1.00 0.00 C ATOM 353 O ALA A 22 14.594 1.548 0.372 1.00 0.00 O ATOM 354 CB ALA A 22 11.616 2.375 1.372 1.00 0.00 C ATOM 0 H ALA A 22 10.692 3.018 -0.815 1.00 0.00 H new ATOM 0 HA ALA A 22 13.108 3.613 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.235 2.143 2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.967 3.220 1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.006 1.508 1.119 1.00 0.00 H new ATOM 360 N LEU A 23 12.981 0.613 -0.881 1.00 0.00 N ATOM 361 CA LEU A 23 13.791 -0.552 -1.223 1.00 0.00 C ATOM 362 C LEU A 23 14.641 -0.272 -2.446 1.00 0.00 C ATOM 363 O LEU A 23 15.813 -0.644 -2.509 1.00 0.00 O ATOM 364 CB LEU A 23 12.880 -1.752 -1.502 1.00 0.00 C ATOM 365 CG LEU A 23 12.669 -2.567 -0.218 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.424 -1.635 0.977 1.00 0.00 C ATOM 367 CD2 LEU A 23 11.455 -3.485 -0.397 1.00 0.00 C ATOM 0 H LEU A 23 12.044 0.613 -1.284 1.00 0.00 H new ATOM 0 HA LEU A 23 14.447 -0.775 -0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.919 -1.407 -1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.323 -2.383 -2.273 1.00 0.00 H new ATOM 0 HG LEU A 23 13.564 -3.159 -0.026 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.277 -2.230 1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.286 -0.981 1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.536 -1.031 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.301 -4.066 0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.569 -2.882 -0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.630 -4.161 -1.234 1.00 0.00 H new ATOM 379 N LYS A 24 14.028 0.362 -3.421 1.00 0.00 N ATOM 380 CA LYS A 24 14.707 0.677 -4.668 1.00 0.00 C ATOM 381 C LYS A 24 15.735 1.788 -4.495 1.00 0.00 C ATOM 382 O LYS A 24 16.806 1.745 -5.098 1.00 0.00 O ATOM 383 CB LYS A 24 13.685 1.101 -5.725 1.00 0.00 C ATOM 384 CG LYS A 24 14.303 0.978 -7.122 1.00 0.00 C ATOM 385 CD LYS A 24 14.346 2.355 -7.795 1.00 0.00 C ATOM 386 CE LYS A 24 15.593 3.129 -7.345 1.00 0.00 C ATOM 387 NZ LYS A 24 16.798 2.255 -7.457 1.00 0.00 N ATOM 0 H LYS A 24 13.057 0.672 -3.378 1.00 0.00 H new ATOM 0 HA LYS A 24 15.231 -0.224 -4.987 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.795 0.476 -5.655 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.368 2.129 -5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.310 0.567 -7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.719 0.285 -7.728 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.354 2.238 -8.879 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.448 2.919 -7.542 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.720 4.020 -7.959 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.471 3.466 -6.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.631 2.839 -7.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.949 1.754 -6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.655 1.562 -8.219 1.00 0.00 H new ATOM 401 N LYS A 25 15.406 2.789 -3.700 1.00 0.00 N ATOM 402 CA LYS A 25 16.318 3.911 -3.499 1.00 0.00 C ATOM 403 C LYS A 25 17.444 3.537 -2.548 1.00 0.00 C ATOM 404 O LYS A 25 17.213 3.297 -1.361 1.00 0.00 O ATOM 405 CB LYS A 25 15.567 5.123 -2.945 1.00 0.00 C ATOM 406 CG LYS A 25 16.417 6.384 -3.147 1.00 0.00 C ATOM 407 CD LYS A 25 16.504 7.168 -1.831 1.00 0.00 C ATOM 408 CE LYS A 25 17.839 6.884 -1.139 1.00 0.00 C ATOM 409 NZ LYS A 25 18.963 7.277 -2.027 1.00 0.00 N ATOM 0 H LYS A 25 14.527 2.853 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 25 16.746 4.165 -4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.608 5.233 -3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 25 15.354 4.980 -1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.417 6.110 -3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.978 7.009 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.407 8.236 -2.027 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.679 6.888 -1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.896 7.435 -0.200 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.912 5.825 -0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.680 7.788 -1.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.389 6.425 -2.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.607 7.894 -2.785 1.00 0.00 H new ATOM 423 N ALA A 26 18.664 3.510 -3.071 1.00 0.00 N ATOM 424 CA ALA A 26 19.826 3.188 -2.260 1.00 0.00 C ATOM 425 C ALA A 26 20.461 4.472 -1.743 1.00 0.00 C ATOM 426 O ALA A 26 20.512 5.424 -2.498 1.00 0.00 O ATOM 427 CB ALA A 26 20.850 2.409 -3.092 1.00 0.00 C ATOM 428 OXT ALA A 26 20.885 4.489 -0.609 1.00 0.00 O ATOM 0 H ALA A 26 18.871 3.707 -4.050 1.00 0.00 H new ATOM 0 HA ALA A 26 19.510 2.573 -1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 26 21.717 2.173 -2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 26 20.399 1.485 -3.452 1.00 0.00 H new ATOM 0 HB3 ALA A 26 21.164 3.015 -3.942 1.00 0.00 H new TER 434 ALA A 26