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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.382) USER MOD Single : A 2 LYS NZ :NH3+ 157:sc= -0.256 (180deg=-1.05) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -1.56 F(o=-2.6!,f=-1.6) USER MOD Single : A 11 HIS : no HD1:sc= -0.0115 X(o=-0.012,f=-0.0053) USER MOD Single : A 14 HIS : no HD1:sc= -4.96! C(o=-5!,f=-6.4!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -9.73! C(o=-12!,f=-9.7!) USER MOD Single : A 24 LYS NZ :NH3+ -150:sc= -0.701! (180deg=-4.36!) USER MOD Single : A 25 LYS NZ :NH3+ 153:sc= -0.438 (180deg=-1.99!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.238 4.004 1.157 1.00 0.00 N ATOM 2 CA LYS A 1 -18.601 4.529 0.865 1.00 0.00 C ATOM 3 C LYS A 1 -18.739 4.749 -0.640 1.00 0.00 C ATOM 4 O LYS A 1 -19.432 3.995 -1.319 1.00 0.00 O ATOM 5 CB LYS A 1 -18.828 5.853 1.614 1.00 0.00 C ATOM 6 CG LYS A 1 -20.247 5.877 2.204 1.00 0.00 C ATOM 7 CD LYS A 1 -20.710 7.329 2.371 1.00 0.00 C ATOM 8 CE LYS A 1 -21.798 7.402 3.444 1.00 0.00 C ATOM 9 NZ LYS A 1 -22.840 6.369 3.173 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.137 3.852 2.181 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.099 3.103 0.657 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.526 4.691 0.837 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.348 3.809 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.091 5.963 2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.692 6.694 0.935 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -20.933 5.339 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -20.260 5.367 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.867 7.960 2.651 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.093 7.710 1.424 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -21.361 7.242 4.430 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.249 8.394 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.713 6.615 3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -23.034 6.331 2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.501 5.440 3.496 1.00 0.00 H new ATOM 25 N LYS A 2 -18.076 5.784 -1.161 1.00 0.00 N ATOM 26 CA LYS A 2 -18.143 6.078 -2.590 1.00 0.00 C ATOM 27 C LYS A 2 -17.472 4.967 -3.386 1.00 0.00 C ATOM 28 O LYS A 2 -16.665 4.207 -2.843 1.00 0.00 O ATOM 29 CB LYS A 2 -17.466 7.425 -2.896 1.00 0.00 C ATOM 30 CG LYS A 2 -15.996 7.389 -2.455 1.00 0.00 C ATOM 31 CD LYS A 2 -15.085 7.093 -3.654 1.00 0.00 C ATOM 32 CE LYS A 2 -15.092 8.273 -4.637 1.00 0.00 C ATOM 33 NZ LYS A 2 -15.016 9.561 -3.890 1.00 0.00 N ATOM 0 H LYS A 2 -17.494 6.424 -0.621 1.00 0.00 H new ATOM 0 HA LYS A 2 -19.192 6.141 -2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.528 7.638 -3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -17.989 8.230 -2.379 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.720 8.344 -2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.858 6.626 -1.688 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.068 6.905 -3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.422 6.188 -4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.249 8.191 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.998 8.247 -5.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.637 10.302 -4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.967 9.832 -3.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.391 9.448 -3.067 1.00 0.00 H new ATOM 47 N ALA A 3 -17.805 4.876 -4.665 1.00 0.00 N ATOM 48 CA ALA A 3 -17.226 3.850 -5.518 1.00 0.00 C ATOM 49 C ALA A 3 -15.883 4.309 -6.061 1.00 0.00 C ATOM 50 O ALA A 3 -15.683 5.501 -6.314 1.00 0.00 O ATOM 51 CB ALA A 3 -18.164 3.545 -6.681 1.00 0.00 C ATOM 0 H ALA A 3 -18.468 5.495 -5.132 1.00 0.00 H new ATOM 0 HA ALA A 3 -17.082 2.949 -4.922 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.721 2.776 -7.314 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.120 3.191 -6.294 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.323 4.450 -7.268 1.00 0.00 H new ATOM 57 N LEU A 4 -14.972 3.362 -6.251 1.00 0.00 N ATOM 58 CA LEU A 4 -13.650 3.678 -6.777 1.00 0.00 C ATOM 59 C LEU A 4 -12.950 2.399 -7.228 1.00 0.00 C ATOM 60 O LEU A 4 -13.590 1.357 -7.392 1.00 0.00 O ATOM 61 CB LEU A 4 -12.807 4.387 -5.709 1.00 0.00 C ATOM 62 CG LEU A 4 -12.379 5.772 -6.218 1.00 0.00 C ATOM 63 CD1 LEU A 4 -11.628 6.519 -5.113 1.00 0.00 C ATOM 64 CD2 LEU A 4 -11.453 5.623 -7.428 1.00 0.00 C ATOM 0 H LEU A 4 -15.123 2.374 -6.050 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.764 4.344 -7.632 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.381 4.489 -4.788 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.927 3.789 -5.471 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.271 6.329 -6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.326 7.501 -5.478 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.279 6.638 -4.247 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.743 5.951 -4.826 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.155 6.610 -7.782 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.567 5.058 -7.140 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.977 5.095 -8.225 1.00 0.00 H new ATOM 76 N LEU A 5 -11.639 2.478 -7.421 1.00 0.00 N ATOM 77 CA LEU A 5 -10.870 1.315 -7.853 1.00 0.00 C ATOM 78 C LEU A 5 -10.624 0.376 -6.677 1.00 0.00 C ATOM 79 O LEU A 5 -11.424 0.311 -5.741 1.00 0.00 O ATOM 80 CB LEU A 5 -9.533 1.759 -8.454 1.00 0.00 C ATOM 81 CG LEU A 5 -9.760 2.925 -9.429 1.00 0.00 C ATOM 82 CD1 LEU A 5 -8.437 3.310 -10.093 1.00 0.00 C ATOM 83 CD2 LEU A 5 -10.755 2.510 -10.516 1.00 0.00 C ATOM 0 H LEU A 5 -11.089 3.327 -7.287 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.442 0.784 -8.614 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.851 2.064 -7.660 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.063 0.924 -8.974 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.156 3.774 -8.873 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.603 4.137 -10.783 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.721 3.613 -9.329 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.042 2.454 -10.641 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.911 3.342 -11.203 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.359 1.655 -11.064 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.704 2.237 -10.055 1.00 0.00 H new ATOM 95 N ALA A 6 -9.513 -0.352 -6.727 1.00 0.00 N ATOM 96 CA ALA A 6 -9.172 -1.290 -5.662 1.00 0.00 C ATOM 97 C ALA A 6 -8.914 -0.550 -4.345 1.00 0.00 C ATOM 98 O ALA A 6 -7.810 -0.601 -3.797 1.00 0.00 O ATOM 99 CB ALA A 6 -7.931 -2.104 -6.055 1.00 0.00 C ATOM 0 H ALA A 6 -8.836 -0.311 -7.489 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.015 -1.966 -5.519 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.684 -2.801 -5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.135 -2.660 -6.970 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.091 -1.430 -6.220 1.00 0.00 H new ATOM 105 N LEU A 7 -9.940 0.128 -3.843 1.00 0.00 N ATOM 106 CA LEU A 7 -9.810 0.859 -2.593 1.00 0.00 C ATOM 107 C LEU A 7 -9.501 -0.113 -1.463 1.00 0.00 C ATOM 108 O LEU A 7 -9.865 -1.287 -1.535 1.00 0.00 O ATOM 109 CB LEU A 7 -11.108 1.615 -2.285 1.00 0.00 C ATOM 110 CG LEU A 7 -10.835 3.124 -2.220 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.961 3.446 -1.004 1.00 0.00 C ATOM 112 CD2 LEU A 7 -10.119 3.577 -3.499 1.00 0.00 C ATOM 0 H LEU A 7 -10.861 0.185 -4.278 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.997 1.579 -2.686 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.852 1.405 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.523 1.271 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.784 3.652 -2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.772 4.519 -0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.475 3.135 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.013 2.914 -1.086 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.927 4.649 -3.448 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.173 3.043 -3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.747 3.361 -4.363 1.00 0.00 H new ATOM 124 N ALA A 8 -8.807 0.376 -0.439 1.00 0.00 N ATOM 125 CA ALA A 8 -8.430 -0.452 0.708 1.00 0.00 C ATOM 126 C ALA A 8 -7.329 -1.417 0.314 1.00 0.00 C ATOM 127 O ALA A 8 -6.535 -1.859 1.145 1.00 0.00 O ATOM 128 CB ALA A 8 -9.635 -1.234 1.222 1.00 0.00 C ATOM 0 H ALA A 8 -8.492 1.344 -0.378 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.069 0.203 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.336 -1.844 2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.416 -0.538 1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.015 -1.879 0.430 1.00 0.00 H new ATOM 134 N LEU A 9 -7.281 -1.718 -0.962 1.00 0.00 N ATOM 135 CA LEU A 9 -6.272 -2.609 -1.495 1.00 0.00 C ATOM 136 C LEU A 9 -5.065 -1.797 -1.892 1.00 0.00 C ATOM 137 O LEU A 9 -3.976 -1.954 -1.336 1.00 0.00 O ATOM 138 CB LEU A 9 -6.816 -3.315 -2.720 1.00 0.00 C ATOM 139 CG LEU A 9 -7.311 -4.713 -2.351 1.00 0.00 C ATOM 140 CD1 LEU A 9 -8.576 -4.602 -1.498 1.00 0.00 C ATOM 141 CD2 LEU A 9 -7.636 -5.470 -3.634 1.00 0.00 C ATOM 0 H LEU A 9 -7.934 -1.357 -1.657 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.998 -3.346 -0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.632 -2.735 -3.150 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.040 -3.386 -3.482 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.542 -5.240 -1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.927 -5.600 -1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.353 -4.045 -0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.350 -4.081 -2.061 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.991 -6.470 -3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.410 -4.936 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.739 -5.545 -4.249 1.00 0.00 H new ATOM 153 N HIS A 10 -5.285 -0.894 -2.841 1.00 0.00 N ATOM 154 CA HIS A 10 -4.216 -0.005 -3.297 1.00 0.00 C ATOM 155 C HIS A 10 -3.515 0.519 -2.071 1.00 0.00 C ATOM 156 O HIS A 10 -2.301 0.686 -2.024 1.00 0.00 O ATOM 157 CB HIS A 10 -4.794 1.175 -4.074 1.00 0.00 C ATOM 158 CG HIS A 10 -4.932 0.816 -5.528 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.997 -0.395 -6.168 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 -5.033 1.776 -6.526 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 -5.134 -0.197 -7.539 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 -5.156 1.130 -7.700 1.00 0.00 N flip ATOM 0 H HIS A 10 -6.182 -0.757 -3.307 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.534 -0.549 -3.950 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.766 1.449 -3.665 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.146 2.045 -3.966 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.016 2.847 -6.386 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.207 -0.953 -8.307 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.254 1.596 -8.602 1.00 0.00 H new ATOM 171 N HIS A 11 -4.333 0.735 -1.067 1.00 0.00 N ATOM 172 CA HIS A 11 -3.891 1.199 0.223 1.00 0.00 C ATOM 173 C HIS A 11 -2.606 0.500 0.624 1.00 0.00 C ATOM 174 O HIS A 11 -1.672 1.111 1.150 1.00 0.00 O ATOM 175 CB HIS A 11 -4.978 0.846 1.223 1.00 0.00 C ATOM 176 CG HIS A 11 -5.807 2.062 1.521 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.188 2.408 2.809 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.349 3.017 0.699 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.932 3.529 2.722 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.062 3.943 1.456 1.00 0.00 N ATOM 0 H HIS A 11 -5.341 0.590 -1.127 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.705 2.273 0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.610 0.053 0.823 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.531 0.465 2.141 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.239 3.046 -0.375 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.370 4.032 3.571 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.572 4.759 1.119 1.00 0.00 H new ATOM 189 N LEU A 12 -2.576 -0.788 0.356 1.00 0.00 N ATOM 190 CA LEU A 12 -1.413 -1.594 0.676 1.00 0.00 C ATOM 191 C LEU A 12 -0.357 -1.361 -0.372 1.00 0.00 C ATOM 192 O LEU A 12 0.812 -1.115 -0.067 1.00 0.00 O ATOM 193 CB LEU A 12 -1.797 -3.076 0.701 1.00 0.00 C ATOM 194 CG LEU A 12 -2.922 -3.299 1.711 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.438 -4.735 1.589 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.392 -3.063 3.132 1.00 0.00 C ATOM 0 H LEU A 12 -3.341 -1.301 -0.082 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.030 -1.313 1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.117 -3.396 -0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.931 -3.682 0.967 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.735 -2.602 1.509 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.241 -4.896 2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.817 -4.901 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.625 -5.432 1.791 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.195 -3.222 3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.578 -3.759 3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.025 -2.040 3.218 1.00 0.00 H new ATOM 208 N ALA A 13 -0.799 -1.412 -1.611 1.00 0.00 N ATOM 209 CA ALA A 13 0.092 -1.182 -2.743 1.00 0.00 C ATOM 210 C ALA A 13 0.789 0.147 -2.544 1.00 0.00 C ATOM 211 O ALA A 13 1.924 0.354 -2.973 1.00 0.00 O ATOM 212 CB ALA A 13 -0.694 -1.166 -4.055 1.00 0.00 C ATOM 0 H ALA A 13 -1.767 -1.610 -1.866 1.00 0.00 H new ATOM 0 HA ALA A 13 0.824 -1.988 -2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.011 -0.993 -4.886 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.195 -2.124 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.437 -0.369 -4.024 1.00 0.00 H new ATOM 218 N HIS A 14 0.085 1.031 -1.864 1.00 0.00 N ATOM 219 CA HIS A 14 0.597 2.346 -1.552 1.00 0.00 C ATOM 220 C HIS A 14 1.739 2.216 -0.566 1.00 0.00 C ATOM 221 O HIS A 14 2.838 2.729 -0.785 1.00 0.00 O ATOM 222 CB HIS A 14 -0.530 3.182 -0.971 1.00 0.00 C ATOM 223 CG HIS A 14 0.004 4.210 -0.008 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.879 5.213 -0.398 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.196 4.390 1.339 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.172 5.945 0.696 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.546 5.483 1.781 1.00 0.00 N ATOM 0 H HIS A 14 -0.857 0.856 -1.514 1.00 0.00 H new ATOM 0 HA HIS A 14 0.973 2.835 -2.451 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.072 3.679 -1.776 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.242 2.534 -0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.832 3.777 1.961 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.832 6.800 0.695 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.600 5.852 2.731 1.00 0.00 H new ATOM 236 N LEU A 15 1.490 1.478 0.495 1.00 0.00 N ATOM 237 CA LEU A 15 2.534 1.234 1.473 1.00 0.00 C ATOM 238 C LEU A 15 3.662 0.583 0.733 1.00 0.00 C ATOM 239 O LEU A 15 4.844 0.802 0.998 1.00 0.00 O ATOM 240 CB LEU A 15 2.050 0.253 2.543 1.00 0.00 C ATOM 241 CG LEU A 15 1.259 0.949 3.657 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.680 2.273 3.173 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.109 0.032 4.078 1.00 0.00 C ATOM 0 H LEU A 15 0.591 1.043 0.702 1.00 0.00 H new ATOM 0 HA LEU A 15 2.825 2.167 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.424 -0.509 2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.908 -0.261 2.976 1.00 0.00 H new ATOM 0 HG LEU A 15 1.929 1.150 4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.124 2.745 3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.490 2.931 2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.011 2.092 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.466 0.510 4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.539 -0.155 3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.512 -0.913 4.442 1.00 0.00 H new ATOM 255 N ALA A 16 3.253 -0.221 -0.213 1.00 0.00 N ATOM 256 CA ALA A 16 4.196 -0.942 -1.042 1.00 0.00 C ATOM 257 C ALA A 16 4.950 0.033 -1.925 1.00 0.00 C ATOM 258 O ALA A 16 6.101 -0.203 -2.298 1.00 0.00 O ATOM 259 CB ALA A 16 3.467 -1.971 -1.908 1.00 0.00 C ATOM 0 H ALA A 16 2.272 -0.396 -0.433 1.00 0.00 H new ATOM 0 HA ALA A 16 4.902 -1.466 -0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.190 -2.504 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.943 -2.680 -1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.748 -1.462 -2.550 1.00 0.00 H new ATOM 265 N LEU A 17 4.285 1.131 -2.256 1.00 0.00 N ATOM 266 CA LEU A 17 4.879 2.156 -3.105 1.00 0.00 C ATOM 267 C LEU A 17 6.120 2.738 -2.461 1.00 0.00 C ATOM 268 O LEU A 17 7.180 2.799 -3.088 1.00 0.00 O ATOM 269 CB LEU A 17 3.838 3.252 -3.420 1.00 0.00 C ATOM 270 CG LEU A 17 4.250 4.621 -2.851 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.367 5.230 -3.704 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.041 5.562 -2.866 1.00 0.00 C ATOM 0 H LEU A 17 3.334 1.336 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 17 5.186 1.699 -4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.711 3.332 -4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.872 2.964 -3.006 1.00 0.00 H new ATOM 0 HG LEU A 17 4.607 4.488 -1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.652 6.199 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.231 4.566 -3.700 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.014 5.359 -4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.330 6.533 -2.463 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.688 5.685 -3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.243 5.139 -2.255 1.00 0.00 H new ATOM 284 N HIS A 18 6.008 3.156 -1.217 1.00 0.00 N ATOM 285 CA HIS A 18 7.174 3.717 -0.550 1.00 0.00 C ATOM 286 C HIS A 18 8.124 2.613 -0.209 1.00 0.00 C ATOM 287 O HIS A 18 9.333 2.717 -0.426 1.00 0.00 O ATOM 288 CB HIS A 18 6.787 4.524 0.672 1.00 0.00 C ATOM 289 CG HIS A 18 6.149 3.689 1.737 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.852 3.303 1.921 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.851 3.223 2.837 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.736 2.609 3.125 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.969 2.589 3.635 1.00 0.00 N flip ATOM 0 H HIS A 18 5.155 3.123 -0.659 1.00 0.00 H new ATOM 0 HA HIS A 18 7.670 4.412 -1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.675 5.008 1.079 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.099 5.316 0.376 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.908 3.345 3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.842 2.180 3.552 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.214 2.147 4.521 1.00 0.00 H new ATOM 302 N LEU A 19 7.561 1.525 0.255 1.00 0.00 N ATOM 303 CA LEU A 19 8.372 0.349 0.539 1.00 0.00 C ATOM 304 C LEU A 19 9.214 0.083 -0.690 1.00 0.00 C ATOM 305 O LEU A 19 10.358 -0.378 -0.620 1.00 0.00 O ATOM 306 CB LEU A 19 7.476 -0.860 0.797 1.00 0.00 C ATOM 307 CG LEU A 19 7.437 -1.174 2.292 1.00 0.00 C ATOM 308 CD1 LEU A 19 7.336 0.123 3.088 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.221 -2.051 2.594 1.00 0.00 C ATOM 0 H LEU A 19 6.564 1.421 0.444 1.00 0.00 H new ATOM 0 HA LEU A 19 8.990 0.518 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.468 -0.660 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.849 -1.723 0.246 1.00 0.00 H new ATOM 0 HG LEU A 19 8.349 -1.700 2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.308 -0.105 4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.201 0.750 2.873 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.426 0.653 2.807 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.191 -2.277 3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.311 -1.522 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.293 -2.980 2.029 1.00 0.00 H new ATOM 321 N ALA A 20 8.618 0.420 -1.823 1.00 0.00 N ATOM 322 CA ALA A 20 9.292 0.265 -3.104 1.00 0.00 C ATOM 323 C ALA A 20 10.437 1.244 -3.168 1.00 0.00 C ATOM 324 O ALA A 20 11.603 0.867 -3.270 1.00 0.00 O ATOM 325 CB ALA A 20 8.333 0.530 -4.268 1.00 0.00 C ATOM 0 H ALA A 20 7.674 0.801 -1.883 1.00 0.00 H new ATOM 0 HA ALA A 20 9.656 -0.759 -3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.864 0.407 -5.212 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.503 -0.175 -4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.948 1.547 -4.198 1.00 0.00 H new ATOM 331 N LEU A 21 10.087 2.511 -3.073 1.00 0.00 N ATOM 332 CA LEU A 21 11.083 3.575 -3.087 1.00 0.00 C ATOM 333 C LEU A 21 12.183 3.241 -2.100 1.00 0.00 C ATOM 334 O LEU A 21 13.369 3.309 -2.414 1.00 0.00 O ATOM 335 CB LEU A 21 10.444 4.903 -2.692 1.00 0.00 C ATOM 336 CG LEU A 21 9.348 5.264 -3.691 1.00 0.00 C ATOM 337 CD1 LEU A 21 8.677 6.561 -3.252 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.965 5.444 -5.081 1.00 0.00 C ATOM 0 H LEU A 21 9.123 2.833 -2.985 1.00 0.00 H new ATOM 0 HA LEU A 21 11.494 3.663 -4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.025 4.832 -1.688 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.200 5.688 -2.667 1.00 0.00 H new ATOM 0 HG LEU A 21 8.606 4.467 -3.729 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.893 6.824 -3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.240 6.428 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.418 7.360 -3.217 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.183 5.702 -5.795 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.706 6.243 -5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.446 4.515 -5.389 1.00 0.00 H new ATOM 350 N ALA A 22 11.759 2.869 -0.905 1.00 0.00 N ATOM 351 CA ALA A 22 12.690 2.502 0.157 1.00 0.00 C ATOM 352 C ALA A 22 13.670 1.454 -0.354 1.00 0.00 C ATOM 353 O ALA A 22 14.839 1.441 0.030 1.00 0.00 O ATOM 354 CB ALA A 22 11.923 1.950 1.361 1.00 0.00 C ATOM 0 H ALA A 22 10.775 2.812 -0.642 1.00 0.00 H new ATOM 0 HA ALA A 22 13.242 3.390 0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.627 1.679 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.236 2.710 1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.359 1.068 1.059 1.00 0.00 H new ATOM 360 N LEU A 23 13.179 0.593 -1.235 1.00 0.00 N ATOM 361 CA LEU A 23 14.007 -0.447 -1.826 1.00 0.00 C ATOM 362 C LEU A 23 14.751 0.127 -3.016 1.00 0.00 C ATOM 363 O LEU A 23 15.976 0.039 -3.102 1.00 0.00 O ATOM 364 CB LEU A 23 13.143 -1.634 -2.273 1.00 0.00 C ATOM 365 CG LEU A 23 13.657 -2.922 -1.609 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.559 -3.988 -1.629 1.00 0.00 C ATOM 367 CD2 LEU A 23 14.879 -3.441 -2.374 1.00 0.00 C ATOM 0 H LEU A 23 12.211 0.595 -1.556 1.00 0.00 H new ATOM 0 HA LEU A 23 14.720 -0.803 -1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.102 -1.462 -2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.176 -1.733 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 23 13.935 -2.706 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.928 -4.899 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.688 -3.624 -1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.278 -4.201 -2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 23 15.243 -4.354 -1.903 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.599 -3.652 -3.406 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.666 -2.687 -2.358 1.00 0.00 H new ATOM 379 N LYS A 24 13.993 0.734 -3.921 1.00 0.00 N ATOM 380 CA LYS A 24 14.566 1.359 -5.109 1.00 0.00 C ATOM 381 C LYS A 24 15.707 2.276 -4.690 1.00 0.00 C ATOM 382 O LYS A 24 16.829 2.181 -5.190 1.00 0.00 O ATOM 383 CB LYS A 24 13.479 2.170 -5.834 1.00 0.00 C ATOM 384 CG LYS A 24 13.708 2.134 -7.351 1.00 0.00 C ATOM 385 CD LYS A 24 14.592 3.322 -7.766 1.00 0.00 C ATOM 386 CE LYS A 24 16.056 2.876 -7.861 1.00 0.00 C ATOM 387 NZ LYS A 24 16.943 3.905 -7.246 1.00 0.00 N ATOM 0 H LYS A 24 12.978 0.807 -3.855 1.00 0.00 H new ATOM 0 HA LYS A 24 14.948 0.593 -5.784 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.495 1.764 -5.598 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.490 3.202 -5.482 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.185 1.196 -7.635 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.753 2.178 -7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 24 14.260 3.715 -8.727 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.495 4.129 -7.040 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.187 1.920 -7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.331 2.723 -8.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.869 3.893 -7.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.511 4.845 -7.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.069 3.695 -6.235 1.00 0.00 H new ATOM 401 N LYS A 25 15.392 3.144 -3.746 1.00 0.00 N ATOM 402 CA LYS A 25 16.347 4.101 -3.190 1.00 0.00 C ATOM 403 C LYS A 25 16.968 4.981 -4.269 1.00 0.00 C ATOM 404 O LYS A 25 17.775 4.517 -5.079 1.00 0.00 O ATOM 405 CB LYS A 25 17.450 3.365 -2.419 1.00 0.00 C ATOM 406 CG LYS A 25 17.354 3.721 -0.931 1.00 0.00 C ATOM 407 CD LYS A 25 17.524 5.236 -0.747 1.00 0.00 C ATOM 408 CE LYS A 25 18.797 5.523 0.052 1.00 0.00 C ATOM 409 NZ LYS A 25 19.909 4.681 -0.467 1.00 0.00 N ATOM 0 H LYS A 25 14.460 3.210 -3.337 1.00 0.00 H new ATOM 0 HA LYS A 25 15.796 4.750 -2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.347 2.288 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.429 3.643 -2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.390 3.403 -0.533 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.122 3.189 -0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.576 5.726 -1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.658 5.648 -0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.058 6.578 -0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.631 5.314 1.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.817 5.154 -0.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.898 3.758 0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.790 4.542 -1.491 1.00 0.00 H new ATOM 423 N ALA A 26 16.592 6.259 -4.253 1.00 0.00 N ATOM 424 CA ALA A 26 17.112 7.234 -5.212 1.00 0.00 C ATOM 425 C ALA A 26 16.830 6.802 -6.650 1.00 0.00 C ATOM 426 O ALA A 26 15.891 6.060 -6.857 1.00 0.00 O ATOM 427 CB ALA A 26 18.618 7.408 -5.010 1.00 0.00 C ATOM 428 OXT ALA A 26 17.563 7.218 -7.525 1.00 0.00 O ATOM 0 H ALA A 26 15.926 6.645 -3.584 1.00 0.00 H new ATOM 0 HA ALA A 26 16.606 8.184 -5.037 1.00 0.00 H new ATOM 0 HB1 ALA A 26 19.000 8.135 -5.727 1.00 0.00 H new ATOM 0 HB2 ALA A 26 18.811 7.761 -3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 26 19.118 6.452 -5.162 1.00 0.00 H new TER 434 ALA A 26