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+ 147:sc= 0.0585 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -151:sc= -0.541 (180deg=-1.97!) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0916) USER MOD Single : A 10 HIS : no HD1:sc= -0.0138 X(o=-0.014,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0202 X(o=-0.02,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -3.55! C(o=-3.5!,f=-3.3!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -9.67! C(o=-11!,f=-9.7!) USER MOD Single : A 24 LYS NZ :NH3+ -155:sc= -0.167 (180deg=-0.787) USER MOD Single : A 25 LYS NZ :NH3+ 140:sc= -1.12! (180deg=-3.91!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.745 6.362 3.852 1.00 0.00 N ATOM 2 CA LYS A 1 -23.020 6.603 3.127 1.00 0.00 C ATOM 3 C LYS A 1 -22.952 7.957 2.440 1.00 0.00 C ATOM 4 O LYS A 1 -22.346 8.889 2.964 1.00 0.00 O ATOM 5 CB LYS A 1 -24.182 6.583 4.124 1.00 0.00 C ATOM 6 CG LYS A 1 -24.660 5.139 4.348 1.00 0.00 C ATOM 7 CD LYS A 1 -25.995 4.923 3.623 1.00 0.00 C ATOM 8 CE LYS A 1 -26.250 3.426 3.435 1.00 0.00 C ATOM 9 NZ LYS A 1 -25.020 2.764 2.911 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.934 5.808 4.712 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.091 5.836 3.238 1.00 0.00 H new ATOM 0 H3 LYS A 1 -21.317 7.273 4.114 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.176 5.825 2.380 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -23.867 7.021 5.071 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -25.004 7.193 3.749 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.914 4.436 3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -24.777 4.945 5.414 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -26.807 5.370 4.197 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -25.977 5.422 2.654 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -26.540 2.975 4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -27.079 3.273 2.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -25.287 1.936 2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.490 3.435 2.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -24.424 2.458 3.707 1.00 0.00 H new ATOM 25 N LYS A 2 -23.582 8.042 1.265 1.00 0.00 N ATOM 26 CA LYS A 2 -23.630 9.266 0.450 1.00 0.00 C ATOM 27 C LYS A 2 -22.239 9.845 0.159 1.00 0.00 C ATOM 28 O LYS A 2 -21.957 10.226 -0.978 1.00 0.00 O ATOM 29 CB LYS A 2 -24.553 10.323 1.091 1.00 0.00 C ATOM 30 CG LYS A 2 -23.880 11.016 2.286 1.00 0.00 C ATOM 31 CD LYS A 2 -24.665 12.284 2.648 1.00 0.00 C ATOM 32 CE LYS A 2 -23.685 13.411 3.004 1.00 0.00 C ATOM 33 NZ LYS A 2 -22.862 13.014 4.181 1.00 0.00 N ATOM 0 H LYS A 2 -24.079 7.256 0.846 1.00 0.00 H new ATOM 0 HA LYS A 2 -24.051 8.981 -0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -24.826 11.069 0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -25.477 9.848 1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -23.846 10.340 3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -22.849 11.271 2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -25.294 12.586 1.811 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -25.328 12.086 3.490 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -23.039 13.625 2.153 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.234 14.326 3.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -22.337 13.840 4.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -23.483 12.653 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -22.191 12.271 3.900 1.00 0.00 H new ATOM 47 N ALA A 3 -21.380 9.912 1.169 1.00 0.00 N ATOM 48 CA ALA A 3 -20.034 10.447 0.989 1.00 0.00 C ATOM 49 C ALA A 3 -19.230 9.553 0.056 1.00 0.00 C ATOM 50 O ALA A 3 -19.611 8.409 -0.211 1.00 0.00 O ATOM 51 CB ALA A 3 -19.322 10.544 2.337 1.00 0.00 C ATOM 0 H ALA A 3 -21.589 9.604 2.119 1.00 0.00 H new ATOM 0 HA ALA A 3 -20.115 11.442 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -18.319 10.944 2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.883 11.204 2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -19.255 9.553 2.785 1.00 0.00 H new ATOM 57 N LEU A 4 -18.115 10.073 -0.434 1.00 0.00 N ATOM 58 CA LEU A 4 -17.266 9.306 -1.332 1.00 0.00 C ATOM 59 C LEU A 4 -16.361 8.378 -0.529 1.00 0.00 C ATOM 60 O LEU A 4 -15.916 8.727 0.566 1.00 0.00 O ATOM 61 CB LEU A 4 -16.417 10.258 -2.184 1.00 0.00 C ATOM 62 CG LEU A 4 -15.381 9.464 -3.000 1.00 0.00 C ATOM 63 CD1 LEU A 4 -15.300 10.031 -4.418 1.00 0.00 C ATOM 64 CD2 LEU A 4 -14.007 9.578 -2.329 1.00 0.00 C ATOM 0 H LEU A 4 -17.779 11.014 -0.228 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.894 8.704 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -17.060 10.827 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -15.910 10.978 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.682 8.417 -3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.566 9.467 -4.994 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -16.276 9.952 -4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.001 11.078 -4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -13.273 9.016 -2.906 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.709 10.626 -2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.061 9.173 -1.318 1.00 0.00 H new ATOM 76 N LEU A 5 -16.088 7.200 -1.083 1.00 0.00 N ATOM 77 CA LEU A 5 -15.222 6.232 -0.416 1.00 0.00 C ATOM 78 C LEU A 5 -13.956 6.007 -1.233 1.00 0.00 C ATOM 79 O LEU A 5 -13.870 6.424 -2.391 1.00 0.00 O ATOM 80 CB LEU A 5 -15.953 4.898 -0.231 1.00 0.00 C ATOM 81 CG LEU A 5 -16.619 4.853 1.149 1.00 0.00 C ATOM 82 CD1 LEU A 5 -17.571 3.660 1.206 1.00 0.00 C ATOM 83 CD2 LEU A 5 -15.553 4.694 2.242 1.00 0.00 C ATOM 0 H LEU A 5 -16.451 6.894 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 5 -14.954 6.630 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.704 4.774 -1.011 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -15.250 4.071 -0.332 1.00 0.00 H new ATOM 0 HG LEU A 5 -17.167 5.781 1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -18.048 3.622 2.185 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -18.334 3.766 0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -17.011 2.740 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -16.035 4.663 3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -15.001 3.768 2.080 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -14.864 5.538 2.204 1.00 0.00 H new ATOM 95 N ALA A 6 -12.988 5.338 -0.624 1.00 0.00 N ATOM 96 CA ALA A 6 -11.728 5.046 -1.299 1.00 0.00 C ATOM 97 C ALA A 6 -11.547 3.542 -1.436 1.00 0.00 C ATOM 98 O ALA A 6 -12.427 2.764 -1.065 1.00 0.00 O ATOM 99 CB ALA A 6 -10.550 5.638 -0.512 1.00 0.00 C ATOM 0 H ALA A 6 -13.048 4.988 0.332 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.753 5.498 -2.291 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.617 5.412 -1.028 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.670 6.719 -0.436 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.526 5.204 0.488 1.00 0.00 H new ATOM 105 N LEU A 7 -10.404 3.134 -1.971 1.00 0.00 N ATOM 106 CA LEU A 7 -10.126 1.719 -2.150 1.00 0.00 C ATOM 107 C LEU A 7 -9.689 1.101 -0.832 1.00 0.00 C ATOM 108 O LEU A 7 -9.755 1.747 0.217 1.00 0.00 O ATOM 109 CB LEU A 7 -9.032 1.525 -3.210 1.00 0.00 C ATOM 110 CG LEU A 7 -9.658 1.425 -4.609 1.00 0.00 C ATOM 111 CD1 LEU A 7 -10.538 0.175 -4.693 1.00 0.00 C ATOM 112 CD2 LEU A 7 -10.514 2.667 -4.878 1.00 0.00 C ATOM 0 H LEU A 7 -9.661 3.758 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 7 -11.036 1.223 -2.488 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.331 2.359 -3.176 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.462 0.621 -2.993 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.864 1.360 -5.353 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.980 0.108 -5.687 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.931 -0.711 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.330 0.237 -3.947 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.958 2.595 -5.871 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.305 2.732 -4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.889 3.558 -4.824 1.00 0.00 H new ATOM 124 N ALA A 8 -9.249 -0.152 -0.882 1.00 0.00 N ATOM 125 CA ALA A 8 -8.816 -0.844 0.332 1.00 0.00 C ATOM 126 C ALA A 8 -7.522 -1.604 0.107 1.00 0.00 C ATOM 127 O ALA A 8 -6.727 -1.791 1.027 1.00 0.00 O ATOM 128 CB ALA A 8 -9.902 -1.820 0.793 1.00 0.00 C ATOM 0 H ALA A 8 -9.182 -0.705 -1.736 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.643 -0.090 1.100 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.572 -2.331 1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.820 -1.271 1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.088 -2.554 0.009 1.00 0.00 H new ATOM 134 N LEU A 9 -7.323 -2.055 -1.112 1.00 0.00 N ATOM 135 CA LEU A 9 -6.126 -2.810 -1.455 1.00 0.00 C ATOM 136 C LEU A 9 -4.993 -1.887 -1.818 1.00 0.00 C ATOM 137 O LEU A 9 -3.933 -1.908 -1.204 1.00 0.00 O ATOM 138 CB LEU A 9 -6.409 -3.709 -2.644 1.00 0.00 C ATOM 139 CG LEU A 9 -6.461 -5.169 -2.195 1.00 0.00 C ATOM 140 CD1 LEU A 9 -5.103 -5.575 -1.610 1.00 0.00 C ATOM 141 CD2 LEU A 9 -7.553 -5.321 -1.134 1.00 0.00 C ATOM 0 H LEU A 9 -7.972 -1.915 -1.886 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.844 -3.404 -0.586 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.356 -3.428 -3.106 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.635 -3.580 -3.400 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.685 -5.813 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.141 -6.616 -1.290 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.330 -5.457 -2.369 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.871 -4.941 -0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.599 -6.359 -0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.324 -4.681 -0.282 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.515 -5.031 -1.557 1.00 0.00 H new ATOM 153 N HIS A 10 -5.239 -1.073 -2.824 1.00 0.00 N ATOM 154 CA HIS A 10 -4.238 -0.114 -3.283 1.00 0.00 C ATOM 155 C HIS A 10 -3.547 0.465 -2.070 1.00 0.00 C ATOM 156 O HIS A 10 -2.344 0.718 -2.054 1.00 0.00 O ATOM 157 CB HIS A 10 -4.908 1.019 -4.047 1.00 0.00 C ATOM 158 CG HIS A 10 -5.206 0.584 -5.458 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.428 1.496 -6.478 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.337 -0.659 -6.030 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.680 0.797 -7.599 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.636 -0.521 -7.384 1.00 0.00 N ATOM 0 H HIS A 10 -6.118 -1.051 -3.342 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.526 -0.616 -3.938 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.831 1.311 -3.545 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.260 1.895 -4.057 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.225 -1.599 -5.510 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.892 1.247 -8.558 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.788 -1.266 -8.064 1.00 0.00 H new ATOM 171 N HIS A 11 -4.357 0.635 -1.050 1.00 0.00 N ATOM 172 CA HIS A 11 -3.921 1.142 0.226 1.00 0.00 C ATOM 173 C HIS A 11 -2.608 0.506 0.637 1.00 0.00 C ATOM 174 O HIS A 11 -1.710 1.170 1.163 1.00 0.00 O ATOM 175 CB HIS A 11 -4.995 0.780 1.231 1.00 0.00 C ATOM 176 CG HIS A 11 -5.806 2.010 1.550 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.500 2.846 2.614 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.901 2.574 0.938 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.389 3.857 2.606 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.266 3.738 1.606 1.00 0.00 N ATOM 0 H HIS A 11 -5.354 0.421 -1.087 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.766 2.220 0.174 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.639 -0.001 0.828 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.542 0.382 2.139 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.402 2.173 0.069 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.392 4.666 3.321 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.038 4.366 1.381 1.00 0.00 H new ATOM 189 N LEU A 12 -2.508 -0.782 0.377 1.00 0.00 N ATOM 190 CA LEU A 12 -1.301 -1.528 0.697 1.00 0.00 C ATOM 191 C LEU A 12 -0.287 -1.290 -0.394 1.00 0.00 C ATOM 192 O LEU A 12 0.884 -1.019 -0.130 1.00 0.00 O ATOM 193 CB LEU A 12 -1.605 -3.024 0.806 1.00 0.00 C ATOM 194 CG LEU A 12 -2.177 -3.342 2.194 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.670 -2.997 2.229 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.985 -4.834 2.489 1.00 0.00 C ATOM 0 H LEU A 12 -3.247 -1.337 -0.055 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.909 -1.190 1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.317 -3.316 0.034 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.696 -3.602 0.637 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.657 -2.751 2.947 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.073 -3.224 3.216 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.803 -1.936 2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.197 -3.585 1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.390 -5.065 3.474 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.506 -5.424 1.735 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.922 -5.075 2.468 1.00 0.00 H new ATOM 208 N ALA A 13 -0.770 -1.351 -1.624 1.00 0.00 N ATOM 209 CA ALA A 13 0.082 -1.100 -2.781 1.00 0.00 C ATOM 210 C ALA A 13 0.778 0.235 -2.563 1.00 0.00 C ATOM 211 O ALA A 13 1.912 0.453 -2.983 1.00 0.00 O ATOM 212 CB ALA A 13 -0.750 -1.061 -4.068 1.00 0.00 C ATOM 0 H ALA A 13 -1.740 -1.570 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 13 0.815 -1.900 -2.887 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.095 -0.873 -4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.255 -2.017 -4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.492 -0.265 -3.998 1.00 0.00 H new ATOM 218 N HIS A 14 0.075 1.107 -1.864 1.00 0.00 N ATOM 219 CA HIS A 14 0.589 2.423 -1.529 1.00 0.00 C ATOM 220 C HIS A 14 1.725 2.273 -0.537 1.00 0.00 C ATOM 221 O HIS A 14 2.827 2.777 -0.745 1.00 0.00 O ATOM 222 CB HIS A 14 -0.536 3.264 -0.940 1.00 0.00 C ATOM 223 CG HIS A 14 0.013 4.297 -0.001 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.889 5.288 -0.414 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.188 4.503 1.335 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.181 6.040 0.661 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.553 5.602 1.756 1.00 0.00 N ATOM 0 H HIS A 14 -0.865 0.924 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 14 0.967 2.922 -2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.091 3.752 -1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.239 2.621 -0.411 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.826 3.903 1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.842 6.894 0.642 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.606 5.990 2.698 1.00 0.00 H new ATOM 236 N LEU A 15 1.466 1.531 0.515 1.00 0.00 N ATOM 237 CA LEU A 15 2.501 1.272 1.493 1.00 0.00 C ATOM 238 C LEU A 15 3.638 0.646 0.746 1.00 0.00 C ATOM 239 O LEU A 15 4.812 0.862 1.034 1.00 0.00 O ATOM 240 CB LEU A 15 2.012 0.276 2.543 1.00 0.00 C ATOM 241 CG LEU A 15 1.191 0.966 3.643 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.711 2.348 3.195 1.00 0.00 C ATOM 243 CD2 LEU A 15 -0.024 0.094 3.958 1.00 0.00 C ATOM 0 H LEU A 15 0.563 1.101 0.715 1.00 0.00 H new ATOM 0 HA LEU A 15 2.787 2.195 1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.404 -0.490 2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.867 -0.230 2.991 1.00 0.00 H new ATOM 0 HG LEU A 15 1.821 1.094 4.523 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.133 2.810 3.996 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.572 2.974 2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.085 2.246 2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.620 0.568 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.630 -0.024 3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.310 -0.885 4.301 1.00 0.00 H new ATOM 255 N ALA A 16 3.244 -0.125 -0.235 1.00 0.00 N ATOM 256 CA ALA A 16 4.199 -0.812 -1.083 1.00 0.00 C ATOM 257 C ALA A 16 4.947 0.196 -1.939 1.00 0.00 C ATOM 258 O ALA A 16 6.111 -0.005 -2.280 1.00 0.00 O ATOM 259 CB ALA A 16 3.486 -1.828 -1.978 1.00 0.00 C ATOM 0 H ALA A 16 2.267 -0.297 -0.471 1.00 0.00 H new ATOM 0 HA ALA A 16 4.909 -1.344 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.217 -2.334 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.972 -2.562 -1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.760 -1.313 -2.607 1.00 0.00 H new ATOM 265 N LEU A 17 4.265 1.274 -2.282 1.00 0.00 N ATOM 266 CA LEU A 17 4.855 2.317 -3.109 1.00 0.00 C ATOM 267 C LEU A 17 6.098 2.885 -2.459 1.00 0.00 C ATOM 268 O LEU A 17 7.147 2.991 -3.100 1.00 0.00 O ATOM 269 CB LEU A 17 3.816 3.425 -3.392 1.00 0.00 C ATOM 270 CG LEU A 17 4.424 4.835 -3.212 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.911 5.769 -4.311 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.038 5.412 -1.841 1.00 0.00 C ATOM 0 H LEU A 17 3.301 1.452 -2.001 1.00 0.00 H new ATOM 0 HA LEU A 17 5.154 1.878 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.437 3.318 -4.409 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.965 3.307 -2.721 1.00 0.00 H new ATOM 0 HG LEU A 17 5.509 4.753 -3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.344 6.760 -4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.199 5.376 -5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.825 5.837 -4.253 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.473 6.405 -1.729 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.953 5.481 -1.768 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.414 4.760 -1.053 1.00 0.00 H new ATOM 284 N HIS A 18 6.000 3.247 -1.199 1.00 0.00 N ATOM 285 CA HIS A 18 7.170 3.790 -0.527 1.00 0.00 C ATOM 286 C HIS A 18 8.105 2.664 -0.198 1.00 0.00 C ATOM 287 O HIS A 18 9.313 2.750 -0.422 1.00 0.00 O ATOM 288 CB HIS A 18 6.784 4.556 0.717 1.00 0.00 C ATOM 289 CG HIS A 18 6.253 3.639 1.764 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.981 3.224 2.023 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.057 3.056 2.727 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.981 2.391 3.140 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.260 2.324 3.523 1.00 0.00 N flip ATOM 0 H HIS A 18 5.155 3.181 -0.631 1.00 0.00 H new ATOM 0 HA HIS A 18 7.669 4.496 -1.191 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.652 5.091 1.103 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.032 5.305 0.469 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.127 3.168 2.821 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.132 1.905 3.597 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.590 1.783 4.322 1.00 0.00 H new ATOM 302 N LEU A 19 7.524 1.584 0.278 1.00 0.00 N ATOM 303 CA LEU A 19 8.312 0.400 0.571 1.00 0.00 C ATOM 304 C LEU A 19 9.188 0.138 -0.638 1.00 0.00 C ATOM 305 O LEU A 19 10.334 -0.316 -0.532 1.00 0.00 O ATOM 306 CB LEU A 19 7.406 -0.813 0.788 1.00 0.00 C ATOM 307 CG LEU A 19 7.651 -1.424 2.164 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.149 -1.641 2.384 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.106 -0.490 3.238 1.00 0.00 C ATOM 0 H LEU A 19 6.526 1.498 0.469 1.00 0.00 H new ATOM 0 HA LEU A 19 8.900 0.559 1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.362 -0.515 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.594 -1.558 0.014 1.00 0.00 H new ATOM 0 HG LEU A 19 7.142 -2.386 2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.313 -2.078 3.369 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.535 -2.315 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.668 -0.685 2.320 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.281 -0.926 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.612 0.473 3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.036 -0.349 3.088 1.00 0.00 H new ATOM 321 N ALA A 20 8.617 0.468 -1.794 1.00 0.00 N ATOM 322 CA ALA A 20 9.311 0.308 -3.072 1.00 0.00 C ATOM 323 C ALA A 20 10.421 1.329 -3.163 1.00 0.00 C ATOM 324 O ALA A 20 11.588 0.993 -3.363 1.00 0.00 O ATOM 325 CB ALA A 20 8.342 0.518 -4.239 1.00 0.00 C ATOM 0 H ALA A 20 7.674 0.849 -1.873 1.00 0.00 H new ATOM 0 HA ALA A 20 9.719 -0.701 -3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.876 0.395 -5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.537 -0.214 -4.180 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.923 1.523 -4.188 1.00 0.00 H new ATOM 331 N LEU A 21 10.037 2.581 -2.998 1.00 0.00 N ATOM 332 CA LEU A 21 10.996 3.674 -3.037 1.00 0.00 C ATOM 333 C LEU A 21 12.195 3.297 -2.191 1.00 0.00 C ATOM 334 O LEU A 21 13.334 3.347 -2.648 1.00 0.00 O ATOM 335 CB LEU A 21 10.377 4.972 -2.491 1.00 0.00 C ATOM 336 CG LEU A 21 10.064 5.938 -3.641 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.317 6.159 -4.489 1.00 0.00 C ATOM 338 CD2 LEU A 21 8.957 5.359 -4.523 1.00 0.00 C ATOM 0 H LEU A 21 9.072 2.868 -2.836 1.00 0.00 H new ATOM 0 HA LEU A 21 11.293 3.846 -4.071 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.465 4.744 -1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.064 5.443 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 21 9.734 6.888 -3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.088 6.846 -5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.106 6.583 -3.868 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.651 5.206 -4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.741 6.051 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.282 4.404 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.057 5.209 -3.926 1.00 0.00 H new ATOM 350 N ALA A 22 11.913 2.899 -0.960 1.00 0.00 N ATOM 351 CA ALA A 22 12.968 2.486 -0.038 1.00 0.00 C ATOM 352 C ALA A 22 13.742 1.321 -0.636 1.00 0.00 C ATOM 353 O ALA A 22 14.969 1.244 -0.524 1.00 0.00 O ATOM 354 CB ALA A 22 12.372 2.081 1.312 1.00 0.00 C ATOM 0 H ALA A 22 10.970 2.852 -0.575 1.00 0.00 H new ATOM 0 HA ALA A 22 13.645 3.325 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.172 1.776 1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.838 2.928 1.743 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.681 1.250 1.170 1.00 0.00 H new ATOM 360 N LEU A 23 13.016 0.431 -1.290 1.00 0.00 N ATOM 361 CA LEU A 23 13.633 -0.719 -1.938 1.00 0.00 C ATOM 362 C LEU A 23 14.540 -0.226 -3.048 1.00 0.00 C ATOM 363 O LEU A 23 15.700 -0.631 -3.167 1.00 0.00 O ATOM 364 CB LEU A 23 12.556 -1.638 -2.524 1.00 0.00 C ATOM 365 CG LEU A 23 13.125 -3.053 -2.715 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.725 -3.931 -1.525 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.566 -3.656 -4.007 1.00 0.00 C ATOM 0 H LEU A 23 12.002 0.480 -1.388 1.00 0.00 H new ATOM 0 HA LEU A 23 14.211 -1.282 -1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.692 -1.670 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.209 -1.244 -3.479 1.00 0.00 H new ATOM 0 HG LEU A 23 14.212 -3.003 -2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.129 -4.934 -1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.123 -3.501 -0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.638 -3.983 -1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.969 -4.660 -4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.479 -3.706 -3.944 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.852 -3.032 -4.853 1.00 0.00 H new ATOM 379 N LYS A 24 13.993 0.670 -3.849 1.00 0.00 N ATOM 380 CA LYS A 24 14.725 1.268 -4.958 1.00 0.00 C ATOM 381 C LYS A 24 15.888 2.100 -4.424 1.00 0.00 C ATOM 382 O LYS A 24 17.036 1.947 -4.848 1.00 0.00 O ATOM 383 CB LYS A 24 13.779 2.154 -5.782 1.00 0.00 C ATOM 384 CG LYS A 24 14.284 2.273 -7.227 1.00 0.00 C ATOM 385 CD LYS A 24 14.470 3.753 -7.589 1.00 0.00 C ATOM 386 CE LYS A 24 13.104 4.420 -7.793 1.00 0.00 C ATOM 387 NZ LYS A 24 12.393 3.790 -8.939 1.00 0.00 N ATOM 0 H LYS A 24 13.034 1.004 -3.753 1.00 0.00 H new ATOM 0 HA LYS A 24 15.121 0.478 -5.596 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.775 1.731 -5.774 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.711 3.144 -5.331 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.228 1.740 -7.338 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.574 1.808 -7.910 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.018 4.263 -6.797 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.066 3.841 -8.497 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.505 4.325 -6.887 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.235 5.486 -7.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.712 4.467 -9.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.083 3.519 -9.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.886 2.943 -8.610 1.00 0.00 H new ATOM 401 N LYS A 25 15.573 2.972 -3.486 1.00 0.00 N ATOM 402 CA LYS A 25 16.566 3.837 -2.868 1.00 0.00 C ATOM 403 C LYS A 25 15.999 4.440 -1.586 1.00 0.00 C ATOM 404 O LYS A 25 14.907 5.010 -1.591 1.00 0.00 O ATOM 405 CB LYS A 25 16.963 4.964 -3.829 1.00 0.00 C ATOM 406 CG LYS A 25 18.130 5.757 -3.234 1.00 0.00 C ATOM 407 CD LYS A 25 18.044 7.221 -3.678 1.00 0.00 C ATOM 408 CE LYS A 25 18.042 8.127 -2.443 1.00 0.00 C ATOM 409 NZ LYS A 25 16.776 7.933 -1.683 1.00 0.00 N ATOM 0 H LYS A 25 14.626 3.103 -3.130 1.00 0.00 H new ATOM 0 HA LYS A 25 17.449 3.242 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.248 4.548 -4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.113 5.624 -4.003 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.106 5.696 -2.146 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.077 5.325 -3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.888 7.467 -4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.139 7.383 -4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.898 7.896 -1.809 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.141 9.170 -2.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 16.979 7.936 -0.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.115 8.704 -1.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.348 7.023 -1.948 1.00 0.00 H new ATOM 423 N ALA A 26 16.742 4.316 -0.496 1.00 0.00 N ATOM 424 CA ALA A 26 16.301 4.859 0.784 1.00 0.00 C ATOM 425 C ALA A 26 16.395 6.378 0.765 1.00 0.00 C ATOM 426 O ALA A 26 17.438 6.877 0.396 1.00 0.00 O ATOM 427 CB ALA A 26 17.172 4.313 1.915 1.00 0.00 C ATOM 428 OXT ALA A 26 15.423 7.021 1.101 1.00 0.00 O ATOM 0 H ALA A 26 17.648 3.848 -0.470 1.00 0.00 H new ATOM 0 HA ALA A 26 15.266 4.561 0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.834 4.725 2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 26 17.094 3.226 1.942 1.00 0.00 H new ATOM 0 HB3 ALA A 26 18.210 4.598 1.745 1.00 0.00 H new TER 434 ALA A 26