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+ 136:sc= 0.115 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -151:sc= -0.0713 (180deg=-0.656) USER MOD Single : A 2 LYS NZ :NH3+ -145:sc= -0.403 (180deg=-2.19!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HE2:sc= -2.49! C(o=-2.5!,f=-4.9!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0899 X(o=-0.09,f=-0.09) USER MOD Single : A 18 HIS :FLIP no HD1:sc= 0.375 F(o=-3.6!,f=0.37) USER MOD Single : A 24 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00119) USER MOD Single : A 25 LYS NZ :NH3+ -145:sc= -0.0913 (180deg=-0.747) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.576 17.208 -23.189 1.00 0.00 N ATOM 2 CA LYS A 1 -1.348 15.852 -22.621 1.00 0.00 C ATOM 3 C LYS A 1 -1.080 15.985 -21.126 1.00 0.00 C ATOM 4 O LYS A 1 -0.677 17.050 -20.650 1.00 0.00 O ATOM 5 CB LYS A 1 -0.136 15.199 -23.305 1.00 0.00 C ATOM 6 CG LYS A 1 -0.594 14.289 -24.452 1.00 0.00 C ATOM 7 CD LYS A 1 -0.490 12.818 -24.025 1.00 0.00 C ATOM 8 CE LYS A 1 0.925 12.294 -24.289 1.00 0.00 C ATOM 9 NZ LYS A 1 1.159 12.207 -25.753 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.057 17.301 -24.085 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.592 17.346 -23.362 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.239 17.927 -22.517 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.227 15.230 -22.788 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.532 15.970 -23.689 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.432 14.619 -22.577 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.622 14.525 -24.727 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.021 14.465 -25.335 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.731 12.720 -22.967 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.217 12.219 -24.574 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.660 12.956 -23.832 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.052 11.313 -23.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.841 11.447 -25.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.262 12.001 -26.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.538 13.112 -26.098 1.00 0.00 H new ATOM 25 N LYS A 2 -1.290 14.897 -20.398 1.00 0.00 N ATOM 26 CA LYS A 2 -1.061 14.879 -18.957 1.00 0.00 C ATOM 27 C LYS A 2 -0.261 13.638 -18.592 1.00 0.00 C ATOM 28 O LYS A 2 -0.511 12.560 -19.133 1.00 0.00 O ATOM 29 CB LYS A 2 -2.396 14.855 -18.206 1.00 0.00 C ATOM 30 CG LYS A 2 -3.124 16.190 -18.383 1.00 0.00 C ATOM 31 CD LYS A 2 -4.594 16.033 -17.974 1.00 0.00 C ATOM 32 CE LYS A 2 -4.932 17.010 -16.840 1.00 0.00 C ATOM 33 NZ LYS A 2 -3.847 16.991 -15.814 1.00 0.00 N ATOM 0 H LYS A 2 -1.620 14.011 -20.782 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.511 15.777 -18.675 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.017 14.041 -18.579 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.223 14.664 -17.147 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.647 16.959 -17.775 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.058 16.517 -19.421 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.240 16.221 -18.831 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.783 15.009 -17.651 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.050 18.017 -17.239 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.882 16.735 -16.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.261 17.122 -14.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.350 16.078 -15.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.173 17.759 -16.007 1.00 0.00 H new ATOM 47 N ALA A 3 0.686 13.785 -17.675 1.00 0.00 N ATOM 48 CA ALA A 3 1.502 12.651 -17.246 1.00 0.00 C ATOM 49 C ALA A 3 0.654 11.703 -16.406 1.00 0.00 C ATOM 50 O ALA A 3 1.009 11.363 -15.276 1.00 0.00 O ATOM 51 CB ALA A 3 2.708 13.132 -16.429 1.00 0.00 C ATOM 0 H ALA A 3 0.909 14.668 -17.216 1.00 0.00 H new ATOM 0 HA ALA A 3 1.869 12.128 -18.129 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.303 12.273 -16.119 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.320 13.796 -17.040 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.359 13.669 -15.547 1.00 0.00 H new ATOM 57 N LEU A 4 -0.474 11.281 -16.976 1.00 0.00 N ATOM 58 CA LEU A 4 -1.390 10.380 -16.291 1.00 0.00 C ATOM 59 C LEU A 4 -0.708 9.058 -16.014 1.00 0.00 C ATOM 60 O LEU A 4 -0.434 8.704 -14.867 1.00 0.00 O ATOM 61 CB LEU A 4 -2.628 10.140 -17.165 1.00 0.00 C ATOM 62 CG LEU A 4 -3.710 11.159 -16.807 1.00 0.00 C ATOM 63 CD1 LEU A 4 -4.737 11.251 -17.939 1.00 0.00 C ATOM 64 CD2 LEU A 4 -4.401 10.724 -15.515 1.00 0.00 C ATOM 0 H LEU A 4 -0.773 11.551 -17.913 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.691 10.833 -15.346 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.365 10.228 -18.219 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.002 9.128 -17.014 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.254 12.139 -16.666 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.504 11.979 -17.676 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.240 11.564 -18.857 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.199 10.276 -18.091 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.174 11.447 -15.255 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.855 9.743 -15.657 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.668 10.671 -14.710 1.00 0.00 H new ATOM 76 N LEU A 5 -0.426 8.350 -17.088 1.00 0.00 N ATOM 77 CA LEU A 5 0.244 7.059 -16.996 1.00 0.00 C ATOM 78 C LEU A 5 1.372 7.164 -15.995 1.00 0.00 C ATOM 79 O LEU A 5 1.470 6.394 -15.039 1.00 0.00 O ATOM 80 CB LEU A 5 0.815 6.669 -18.365 1.00 0.00 C ATOM 81 CG LEU A 5 0.009 5.512 -18.946 1.00 0.00 C ATOM 82 CD1 LEU A 5 0.271 4.258 -18.117 1.00 0.00 C ATOM 83 CD2 LEU A 5 -1.482 5.859 -18.905 1.00 0.00 C ATOM 0 H LEU A 5 -0.649 8.643 -18.039 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.470 6.299 -16.678 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.782 7.524 -19.041 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.862 6.382 -18.265 1.00 0.00 H new ATOM 0 HG LEU A 5 0.306 5.334 -19.980 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.302 3.425 -18.526 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.334 4.017 -18.147 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.032 4.434 -17.085 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.059 5.033 -19.320 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.787 6.032 -17.873 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.662 6.759 -19.493 1.00 0.00 H new ATOM 95 N ALA A 6 2.205 8.151 -16.234 1.00 0.00 N ATOM 96 CA ALA A 6 3.342 8.420 -15.365 1.00 0.00 C ATOM 97 C ALA A 6 2.867 8.580 -13.930 1.00 0.00 C ATOM 98 O ALA A 6 3.382 7.936 -13.018 1.00 0.00 O ATOM 99 CB ALA A 6 4.064 9.692 -15.816 1.00 0.00 C ATOM 0 H ALA A 6 2.121 8.788 -17.026 1.00 0.00 H new ATOM 0 HA ALA A 6 4.036 7.581 -15.424 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.912 9.882 -15.158 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.419 9.565 -16.839 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.375 10.536 -15.773 1.00 0.00 H new ATOM 105 N LEU A 7 1.872 9.435 -13.753 1.00 0.00 N ATOM 106 CA LEU A 7 1.300 9.687 -12.435 1.00 0.00 C ATOM 107 C LEU A 7 0.801 8.383 -11.838 1.00 0.00 C ATOM 108 O LEU A 7 1.145 8.024 -10.711 1.00 0.00 O ATOM 109 CB LEU A 7 0.140 10.690 -12.552 1.00 0.00 C ATOM 110 CG LEU A 7 -0.770 10.617 -11.316 1.00 0.00 C ATOM 111 CD1 LEU A 7 -0.057 11.240 -10.112 1.00 0.00 C ATOM 112 CD2 LEU A 7 -2.062 11.393 -11.587 1.00 0.00 C ATOM 0 H LEU A 7 1.441 9.969 -14.507 1.00 0.00 H new ATOM 0 HA LEU A 7 2.066 10.108 -11.784 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.536 11.700 -12.659 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.441 10.479 -13.450 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.002 9.573 -11.104 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.705 11.186 -9.237 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.866 10.695 -9.914 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.177 12.283 -10.327 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.708 11.342 -10.711 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.823 12.435 -11.801 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.576 10.956 -12.443 1.00 0.00 H new ATOM 124 N ALA A 8 -0.007 7.678 -12.616 1.00 0.00 N ATOM 125 CA ALA A 8 -0.558 6.403 -12.179 1.00 0.00 C ATOM 126 C ALA A 8 0.559 5.516 -11.676 1.00 0.00 C ATOM 127 O ALA A 8 0.552 5.052 -10.534 1.00 0.00 O ATOM 128 CB ALA A 8 -1.263 5.712 -13.347 1.00 0.00 C ATOM 0 H ALA A 8 -0.295 7.966 -13.551 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.276 6.581 -11.378 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.673 4.759 -13.012 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.071 6.346 -13.711 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.548 5.537 -14.151 1.00 0.00 H new ATOM 134 N LEU A 9 1.521 5.300 -12.546 1.00 0.00 N ATOM 135 CA LEU A 9 2.677 4.476 -12.218 1.00 0.00 C ATOM 136 C LEU A 9 3.433 5.080 -11.051 1.00 0.00 C ATOM 137 O LEU A 9 3.578 4.465 -9.996 1.00 0.00 O ATOM 138 CB LEU A 9 3.617 4.392 -13.422 1.00 0.00 C ATOM 139 CG LEU A 9 3.464 3.037 -14.110 1.00 0.00 C ATOM 140 CD1 LEU A 9 2.280 3.087 -15.071 1.00 0.00 C ATOM 141 CD2 LEU A 9 4.738 2.727 -14.895 1.00 0.00 C ATOM 0 H LEU A 9 1.531 5.683 -13.491 1.00 0.00 H new ATOM 0 HA LEU A 9 2.326 3.479 -11.952 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.393 5.194 -14.126 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.649 4.531 -13.099 1.00 0.00 H new ATOM 0 HG LEU A 9 3.294 2.263 -13.362 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.170 2.121 -15.563 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.371 3.318 -14.516 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.453 3.858 -15.821 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.635 1.761 -15.389 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.901 3.502 -15.644 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.588 2.697 -14.213 1.00 0.00 H new ATOM 153 N HIS A 10 3.920 6.285 -11.283 1.00 0.00 N ATOM 154 CA HIS A 10 4.696 7.033 -10.290 1.00 0.00 C ATOM 155 C HIS A 10 4.238 6.745 -8.862 1.00 0.00 C ATOM 156 O HIS A 10 5.062 6.617 -7.951 1.00 0.00 O ATOM 157 CB HIS A 10 4.570 8.535 -10.573 1.00 0.00 C ATOM 158 CG HIS A 10 5.074 9.322 -9.403 1.00 0.00 C ATOM 159 ND1 HIS A 10 6.419 9.402 -9.095 1.00 0.00 N ATOM 160 CD2 HIS A 10 4.421 10.081 -8.469 1.00 0.00 C ATOM 161 CE1 HIS A 10 6.538 10.189 -8.011 1.00 0.00 C ATOM 162 NE2 HIS A 10 5.347 10.631 -7.587 1.00 0.00 N ATOM 0 H HIS A 10 3.793 6.781 -12.165 1.00 0.00 H new ATOM 0 HA HIS A 10 5.735 6.713 -10.373 1.00 0.00 H new ATOM 0 HB2 HIS A 10 5.137 8.794 -11.467 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.529 8.790 -10.772 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.352 10.230 -8.424 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.478 10.434 -7.540 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.159 11.239 -6.790 1.00 0.00 H new ATOM 171 N HIS A 11 2.936 6.662 -8.665 1.00 0.00 N ATOM 172 CA HIS A 11 2.399 6.404 -7.332 1.00 0.00 C ATOM 173 C HIS A 11 3.020 5.137 -6.745 1.00 0.00 C ATOM 174 O HIS A 11 2.763 4.029 -7.224 1.00 0.00 O ATOM 175 CB HIS A 11 0.875 6.262 -7.390 1.00 0.00 C ATOM 176 CG HIS A 11 0.244 7.622 -7.369 1.00 0.00 C ATOM 177 ND1 HIS A 11 0.401 8.494 -6.304 1.00 0.00 N ATOM 178 CD2 HIS A 11 -0.559 8.270 -8.271 1.00 0.00 C ATOM 179 CE1 HIS A 11 -0.293 9.609 -6.590 1.00 0.00 C ATOM 180 NE2 HIS A 11 -0.898 9.525 -7.778 1.00 0.00 N ATOM 0 H HIS A 11 2.234 6.767 -9.397 1.00 0.00 H new ATOM 0 HA HIS A 11 2.649 7.248 -6.690 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.583 5.728 -8.294 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.522 5.673 -6.544 1.00 0.00 H new ATOM 0 HD1 HIS A 11 0.944 8.321 -5.458 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.880 7.867 -9.220 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.354 10.468 -5.939 1.00 0.00 H new ATOM 189 N LEU A 12 3.842 5.311 -5.713 1.00 0.00 N ATOM 190 CA LEU A 12 4.504 4.176 -5.072 1.00 0.00 C ATOM 191 C LEU A 12 3.488 3.115 -4.681 1.00 0.00 C ATOM 192 O LEU A 12 3.688 1.926 -4.920 1.00 0.00 O ATOM 193 CB LEU A 12 5.257 4.634 -3.818 1.00 0.00 C ATOM 194 CG LEU A 12 6.286 5.714 -4.182 1.00 0.00 C ATOM 195 CD1 LEU A 12 6.301 6.792 -3.095 1.00 0.00 C ATOM 196 CD2 LEU A 12 7.680 5.087 -4.282 1.00 0.00 C ATOM 0 H LEU A 12 4.065 6.219 -5.305 1.00 0.00 H new ATOM 0 HA LEU A 12 5.210 3.753 -5.786 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.552 5.025 -3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.759 3.784 -3.356 1.00 0.00 H new ATOM 0 HG LEU A 12 6.015 6.158 -5.140 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.031 7.559 -3.353 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.312 7.244 -3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.570 6.342 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.407 5.857 -4.540 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.948 4.641 -3.324 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.678 4.316 -5.053 1.00 0.00 H new ATOM 208 N ALA A 13 2.407 3.576 -4.072 1.00 0.00 N ATOM 209 CA ALA A 13 1.327 2.706 -3.611 1.00 0.00 C ATOM 210 C ALA A 13 1.635 2.166 -2.216 1.00 0.00 C ATOM 211 O ALA A 13 1.479 2.888 -1.232 1.00 0.00 O ATOM 212 CB ALA A 13 1.079 1.553 -4.591 1.00 0.00 C ATOM 0 H ALA A 13 2.250 4.566 -3.881 1.00 0.00 H new ATOM 0 HA ALA A 13 0.416 3.303 -3.563 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.270 0.926 -4.217 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.805 1.957 -5.566 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.986 0.956 -4.687 1.00 0.00 H new ATOM 218 N HIS A 14 2.062 0.907 -2.123 1.00 0.00 N ATOM 219 CA HIS A 14 2.361 0.317 -0.816 1.00 0.00 C ATOM 220 C HIS A 14 3.598 -0.562 -0.855 1.00 0.00 C ATOM 221 O HIS A 14 4.614 -0.236 -0.244 1.00 0.00 O ATOM 222 CB HIS A 14 1.171 -0.520 -0.336 1.00 0.00 C ATOM 223 CG HIS A 14 0.035 0.381 0.048 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.021 1.012 1.282 1.00 0.00 N ATOM 225 CD2 HIS A 14 -1.107 0.753 -0.615 1.00 0.00 C ATOM 226 CE1 HIS A 14 -1.160 1.722 1.320 1.00 0.00 C ATOM 227 NE2 HIS A 14 -1.858 1.602 0.190 1.00 0.00 N ATOM 0 H HIS A 14 2.207 0.286 -2.919 1.00 0.00 H new ATOM 0 HA HIS A 14 2.550 1.140 -0.127 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.854 -1.203 -1.124 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.466 -1.132 0.517 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.381 0.435 -1.610 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.473 2.318 2.164 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.751 2.039 -0.035 1.00 0.00 H new ATOM 236 N LEU A 15 3.506 -1.673 -1.567 1.00 0.00 N ATOM 237 CA LEU A 15 4.618 -2.614 -1.670 1.00 0.00 C ATOM 238 C LEU A 15 5.869 -1.878 -2.079 1.00 0.00 C ATOM 239 O LEU A 15 6.987 -2.251 -1.724 1.00 0.00 O ATOM 240 CB LEU A 15 4.306 -3.697 -2.707 1.00 0.00 C ATOM 241 CG LEU A 15 3.084 -4.502 -2.264 1.00 0.00 C ATOM 242 CD1 LEU A 15 2.639 -5.416 -3.404 1.00 0.00 C ATOM 243 CD2 LEU A 15 3.441 -5.357 -1.048 1.00 0.00 C ATOM 0 H LEU A 15 2.672 -1.949 -2.085 1.00 0.00 H new ATOM 0 HA LEU A 15 4.768 -3.085 -0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.119 -3.240 -3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.165 -4.358 -2.826 1.00 0.00 H new ATOM 0 HG LEU A 15 2.278 -3.816 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.768 -5.991 -3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.381 -4.813 -4.275 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.450 -6.097 -3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.567 -5.929 -0.736 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.248 -6.041 -1.309 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.763 -4.711 -0.231 1.00 0.00 H new ATOM 255 N ALA A 16 5.653 -0.822 -2.827 1.00 0.00 N ATOM 256 CA ALA A 16 6.738 -0.004 -3.305 1.00 0.00 C ATOM 257 C ALA A 16 7.597 0.477 -2.146 1.00 0.00 C ATOM 258 O ALA A 16 8.804 0.257 -2.115 1.00 0.00 O ATOM 259 CB ALA A 16 6.166 1.186 -4.057 1.00 0.00 C ATOM 0 H ALA A 16 4.727 -0.509 -3.119 1.00 0.00 H new ATOM 0 HA ALA A 16 7.366 -0.595 -3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.981 1.811 -4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.573 0.833 -4.901 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.533 1.769 -3.388 1.00 0.00 H new ATOM 265 N LEU A 17 6.946 1.120 -1.194 1.00 0.00 N ATOM 266 CA LEU A 17 7.623 1.645 -0.014 1.00 0.00 C ATOM 267 C LEU A 17 8.655 0.653 0.475 1.00 0.00 C ATOM 268 O LEU A 17 9.830 0.976 0.648 1.00 0.00 O ATOM 269 CB LEU A 17 6.587 1.913 1.089 1.00 0.00 C ATOM 270 CG LEU A 17 7.271 2.026 2.457 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.997 3.367 2.562 1.00 0.00 C ATOM 272 CD2 LEU A 17 6.213 1.941 3.555 1.00 0.00 C ATOM 0 H LEU A 17 5.941 1.294 -1.212 1.00 0.00 H new ATOM 0 HA LEU A 17 8.128 2.576 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.045 2.833 0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.853 1.108 1.109 1.00 0.00 H new ATOM 0 HG LEU A 17 7.991 1.215 2.570 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.482 3.443 3.535 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.749 3.436 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.279 4.179 2.450 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.693 2.021 4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.498 2.755 3.435 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.691 0.987 3.485 1.00 0.00 H new ATOM 284 N HIS A 18 8.193 -0.557 0.688 1.00 0.00 N ATOM 285 CA HIS A 18 9.067 -1.623 1.156 1.00 0.00 C ATOM 286 C HIS A 18 10.149 -1.872 0.142 1.00 0.00 C ATOM 287 O HIS A 18 11.344 -1.894 0.457 1.00 0.00 O ATOM 288 CB HIS A 18 8.279 -2.911 1.334 1.00 0.00 C ATOM 289 CG HIS A 18 7.055 -2.636 2.153 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.916 -1.942 1.855 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.913 -3.067 3.462 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.069 -1.928 2.961 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.718 -2.620 3.904 1.00 0.00 N flip ATOM 0 H HIS A 18 7.221 -0.834 0.547 1.00 0.00 H new ATOM 0 HA HIS A 18 9.500 -1.319 2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.996 -3.315 0.362 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.897 -3.663 1.824 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.626 -3.652 4.024 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.099 -1.460 3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.355 -2.789 4.842 1.00 0.00 H new ATOM 302 N LEU A 19 9.697 -2.057 -1.079 1.00 0.00 N ATOM 303 CA LEU A 19 10.578 -2.307 -2.197 1.00 0.00 C ATOM 304 C LEU A 19 11.620 -1.203 -2.258 1.00 0.00 C ATOM 305 O LEU A 19 12.777 -1.426 -2.616 1.00 0.00 O ATOM 306 CB LEU A 19 9.722 -2.357 -3.477 1.00 0.00 C ATOM 307 CG LEU A 19 10.441 -1.701 -4.664 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.608 -2.585 -5.114 1.00 0.00 C ATOM 309 CD2 LEU A 19 9.457 -1.540 -5.830 1.00 0.00 C ATOM 0 H LEU A 19 8.707 -2.038 -1.324 1.00 0.00 H new ATOM 0 HA LEU A 19 11.103 -3.256 -2.090 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.490 -3.394 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.773 -1.851 -3.301 1.00 0.00 H new ATOM 0 HG LEU A 19 10.818 -0.725 -4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.116 -2.116 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.310 -2.708 -4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.229 -3.561 -5.416 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.966 -1.074 -6.674 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.082 -2.519 -6.128 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.623 -0.912 -5.518 1.00 0.00 H new ATOM 321 N ALA A 20 11.187 -0.016 -1.877 1.00 0.00 N ATOM 322 CA ALA A 20 12.066 1.149 -1.864 1.00 0.00 C ATOM 323 C ALA A 20 13.044 1.032 -0.715 1.00 0.00 C ATOM 324 O ALA A 20 14.253 1.199 -0.882 1.00 0.00 O ATOM 325 CB ALA A 20 11.237 2.431 -1.727 1.00 0.00 C ATOM 0 H ALA A 20 10.232 0.172 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 20 12.621 1.193 -2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.902 3.295 -1.718 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.549 2.511 -2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.670 2.400 -0.797 1.00 0.00 H new ATOM 331 N LEU A 21 12.507 0.721 0.448 1.00 0.00 N ATOM 332 CA LEU A 21 13.330 0.552 1.631 1.00 0.00 C ATOM 333 C LEU A 21 14.403 -0.481 1.352 1.00 0.00 C ATOM 334 O LEU A 21 15.596 -0.205 1.475 1.00 0.00 O ATOM 335 CB LEU A 21 12.475 0.092 2.814 1.00 0.00 C ATOM 336 CG LEU A 21 12.287 1.251 3.798 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.224 2.212 3.264 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.843 0.702 5.163 1.00 0.00 C ATOM 0 H LEU A 21 11.508 0.580 0.600 1.00 0.00 H new ATOM 0 HA LEU A 21 13.791 1.508 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.505 -0.258 2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.954 -0.749 3.315 1.00 0.00 H new ATOM 0 HG LEU A 21 13.231 1.783 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.092 3.035 3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.541 2.606 2.298 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.279 1.681 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.710 1.528 5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.900 0.166 5.051 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.603 0.022 5.546 1.00 0.00 H new ATOM 350 N ALA A 22 13.963 -1.666 0.967 1.00 0.00 N ATOM 351 CA ALA A 22 14.888 -2.753 0.660 1.00 0.00 C ATOM 352 C ALA A 22 15.907 -2.294 -0.369 1.00 0.00 C ATOM 353 O ALA A 22 17.098 -2.609 -0.277 1.00 0.00 O ATOM 354 CB ALA A 22 14.128 -3.969 0.127 1.00 0.00 C ATOM 0 H ALA A 22 12.977 -1.904 0.859 1.00 0.00 H new ATOM 0 HA ALA A 22 15.405 -3.036 1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.833 -4.769 -0.097 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.417 -4.311 0.878 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.592 -3.694 -0.781 1.00 0.00 H new ATOM 360 N LEU A 23 15.431 -1.541 -1.346 1.00 0.00 N ATOM 361 CA LEU A 23 16.297 -1.027 -2.393 1.00 0.00 C ATOM 362 C LEU A 23 17.307 -0.061 -1.797 1.00 0.00 C ATOM 363 O LEU A 23 18.518 -0.224 -1.959 1.00 0.00 O ATOM 364 CB LEU A 23 15.463 -0.318 -3.468 1.00 0.00 C ATOM 365 CG LEU A 23 16.383 0.357 -4.493 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.264 -0.695 -5.181 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.528 1.065 -5.544 1.00 0.00 C ATOM 0 H LEU A 23 14.451 -1.272 -1.436 1.00 0.00 H new ATOM 0 HA LEU A 23 16.828 -1.859 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.815 -1.037 -3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.815 0.426 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 23 17.021 1.079 -3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.914 -0.207 -5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.873 -1.205 -4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 23 16.632 -1.422 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.176 1.547 -6.276 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.892 0.336 -6.047 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.905 1.817 -5.060 1.00 0.00 H new ATOM 379 N LYS A 24 16.796 0.941 -1.105 1.00 0.00 N ATOM 380 CA LYS A 24 17.648 1.938 -0.475 1.00 0.00 C ATOM 381 C LYS A 24 18.571 1.281 0.540 1.00 0.00 C ATOM 382 O LYS A 24 19.768 1.573 0.588 1.00 0.00 O ATOM 383 CB LYS A 24 16.790 2.985 0.237 1.00 0.00 C ATOM 384 CG LYS A 24 16.015 3.818 -0.799 1.00 0.00 C ATOM 385 CD LYS A 24 14.693 4.322 -0.197 1.00 0.00 C ATOM 386 CE LYS A 24 14.943 4.966 1.177 1.00 0.00 C ATOM 387 NZ LYS A 24 15.679 6.251 1.020 1.00 0.00 N ATOM 0 H LYS A 24 15.796 1.088 -0.964 1.00 0.00 H new ATOM 0 HA LYS A 24 18.246 2.417 -1.250 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.094 2.495 0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.422 3.636 0.841 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.621 4.664 -1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.813 3.214 -1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.233 5.048 -0.868 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.992 3.493 -0.096 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.993 5.143 1.682 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.516 4.285 1.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.826 6.683 1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.601 6.071 0.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.125 6.898 0.423 1.00 0.00 H new ATOM 401 N LYS A 25 17.988 0.406 1.350 1.00 0.00 N ATOM 402 CA LYS A 25 18.718 -0.311 2.402 1.00 0.00 C ATOM 403 C LYS A 25 20.174 -0.569 2.007 1.00 0.00 C ATOM 404 O LYS A 25 21.060 0.214 2.342 1.00 0.00 O ATOM 405 CB LYS A 25 18.015 -1.643 2.700 1.00 0.00 C ATOM 406 CG LYS A 25 18.677 -2.321 3.908 1.00 0.00 C ATOM 407 CD LYS A 25 19.246 -3.692 3.503 1.00 0.00 C ATOM 408 CE LYS A 25 18.645 -4.785 4.390 1.00 0.00 C ATOM 409 NZ LYS A 25 18.928 -4.479 5.816 1.00 0.00 N ATOM 0 H LYS A 25 16.997 0.170 1.301 1.00 0.00 H new ATOM 0 HA LYS A 25 18.723 0.315 3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.958 -1.470 2.903 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.070 -2.296 1.829 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.475 -1.689 4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.949 -2.444 4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.020 -3.895 2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.332 -3.688 3.600 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.569 -4.849 4.228 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.066 -5.755 4.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.086 -5.365 6.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.778 -3.883 5.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.119 -3.974 6.230 1.00 0.00 H new ATOM 423 N ALA A 26 20.410 -1.670 1.302 1.00 0.00 N ATOM 424 CA ALA A 26 21.762 -2.023 0.875 1.00 0.00 C ATOM 425 C ALA A 26 21.719 -3.189 -0.108 1.00 0.00 C ATOM 426 O ALA A 26 22.736 -3.479 -0.705 1.00 0.00 O ATOM 427 CB ALA A 26 22.614 -2.410 2.091 1.00 0.00 C ATOM 428 OXT ALA A 26 20.668 -3.792 -0.234 1.00 0.00 O ATOM 0 H ALA A 26 19.688 -2.331 1.015 1.00 0.00 H new ATOM 0 HA ALA A 26 22.207 -1.158 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.620 -2.671 1.762 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.665 -1.569 2.782 1.00 0.00 H new ATOM 0 HB3 ALA A 26 22.163 -3.265 2.594 1.00 0.00 H new TER 434 ALA A 26