USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 ARG N :NH3+ -127:sc= 0.117 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.5! C(o=-11!,f=-18!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 175:sc= 1.09 (180deg=0.939) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.726 11.291 3.976 1.00 0.00 N ATOM 2 CA ARG A 1 -4.137 11.341 3.638 1.00 0.00 C ATOM 3 C ARG A 1 -4.463 10.299 2.565 1.00 0.00 C ATOM 4 O ARG A 1 -3.606 9.501 2.190 1.00 0.00 O ATOM 5 CB ARG A 1 -4.532 12.729 3.127 1.00 0.00 C ATOM 6 CG ARG A 1 -4.995 13.624 4.277 1.00 0.00 C ATOM 7 CD ARG A 1 -6.356 14.250 3.971 1.00 0.00 C ATOM 8 NE ARG A 1 -6.514 15.514 4.725 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.721 15.580 6.047 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.795 14.454 6.770 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.852 16.770 6.647 1.00 0.00 N ATOM 0 H1 ARG A 1 -2.619 11.187 5.005 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.283 10.480 3.498 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.264 12.170 3.667 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.703 11.125 4.544 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.683 13.190 2.622 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.330 12.636 2.390 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.058 13.039 5.195 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.260 14.410 4.449 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.445 14.442 2.902 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.153 13.556 4.238 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.462 16.390 4.205 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.694 13.547 6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.953 14.504 7.777 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.794 17.627 6.097 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.010 16.819 7.654 1.00 0.00 H new ATOM 22 N GLY A 2 -5.704 10.339 2.103 1.00 0.00 N ATOM 23 CA GLY A 2 -6.153 9.409 1.082 1.00 0.00 C ATOM 24 C GLY A 2 -7.196 8.440 1.643 1.00 0.00 C ATOM 25 O GLY A 2 -6.878 7.598 2.483 1.00 0.00 O ATOM 0 H GLY A 2 -6.413 11.002 2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.578 9.961 0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -5.302 8.849 0.696 1.00 0.00 H new ATOM 29 N LEU A 3 -8.419 8.591 1.159 1.00 0.00 N ATOM 30 CA LEU A 3 -9.510 7.739 1.601 1.00 0.00 C ATOM 31 C LEU A 3 -9.392 7.510 3.110 1.00 0.00 C ATOM 32 O LEU A 3 -9.816 8.348 3.904 1.00 0.00 O ATOM 33 CB LEU A 3 -9.548 6.448 0.784 1.00 0.00 C ATOM 34 CG LEU A 3 -10.468 6.455 -0.439 1.00 0.00 C ATOM 35 CD1 LEU A 3 -9.834 7.228 -1.597 1.00 0.00 C ATOM 36 CD2 LEU A 3 -10.853 5.030 -0.844 1.00 0.00 C ATOM 0 H LEU A 3 -8.679 9.291 0.464 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.469 8.226 1.425 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.535 6.222 0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.856 5.635 1.441 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.389 6.973 -0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.508 7.218 -2.454 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.652 8.258 -1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.889 6.760 -1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.507 5.064 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.953 4.465 -1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.374 4.545 -0.018 1.00 0.00 H new ATOM 47 N ARG A 4 -8.814 6.369 3.458 1.00 0.00 N ATOM 48 CA ARG A 4 -8.635 6.019 4.857 1.00 0.00 C ATOM 49 C ARG A 4 -9.911 5.384 5.414 1.00 0.00 C ATOM 50 O ARG A 4 -10.713 6.059 6.059 1.00 0.00 O ATOM 51 CB ARG A 4 -8.279 7.250 5.692 1.00 0.00 C ATOM 52 CG ARG A 4 -7.551 6.849 6.977 1.00 0.00 C ATOM 53 CD ARG A 4 -8.330 5.776 7.738 1.00 0.00 C ATOM 54 NE ARG A 4 -7.744 5.581 9.082 1.00 0.00 N ATOM 55 CZ ARG A 4 -8.221 4.721 9.992 1.00 0.00 C ATOM 56 NH1 ARG A 4 -9.294 3.971 9.707 1.00 0.00 N ATOM 57 NH2 ARG A 4 -7.625 4.611 11.186 1.00 0.00 N ATOM 0 H ARG A 4 -8.464 5.676 2.796 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.814 5.304 4.917 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.649 7.921 5.107 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.187 7.800 5.940 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.556 6.477 6.734 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.418 7.725 7.612 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.376 6.069 7.828 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.309 4.838 7.184 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.925 6.136 9.332 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.748 4.055 8.797 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.657 3.316 10.400 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.808 5.182 11.403 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.988 3.956 11.879 1.00 0.00 H new ATOM 68 N ARG A 5 -10.060 4.097 5.143 1.00 0.00 N ATOM 69 CA ARG A 5 -11.225 3.364 5.608 1.00 0.00 C ATOM 70 C ARG A 5 -11.030 1.863 5.392 1.00 0.00 C ATOM 71 O ARG A 5 -11.456 1.052 6.212 1.00 0.00 O ATOM 72 CB ARG A 5 -12.489 3.818 4.877 1.00 0.00 C ATOM 73 CG ARG A 5 -13.743 3.236 5.533 1.00 0.00 C ATOM 74 CD ARG A 5 -14.377 2.163 4.646 1.00 0.00 C ATOM 75 NE ARG A 5 -15.848 2.175 4.810 1.00 0.00 N ATOM 76 CZ ARG A 5 -16.674 2.975 4.122 1.00 0.00 C ATOM 77 NH1 ARG A 5 -16.176 3.832 3.219 1.00 0.00 N ATOM 78 NH2 ARG A 5 -17.995 2.920 4.334 1.00 0.00 N ATOM 0 H ARG A 5 -9.393 3.542 4.607 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.341 3.568 6.672 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.544 4.907 4.881 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.442 3.505 3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.486 2.807 6.501 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.464 4.032 5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.118 2.342 3.603 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.981 1.182 4.909 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.259 1.534 5.489 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.170 3.874 3.057 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.803 4.442 2.694 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.375 2.268 5.021 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -18.622 3.530 3.809 1.00 0.00 H new ATOM 89 N LEU A 6 -10.387 1.537 4.279 1.00 0.00 N ATOM 90 CA LEU A 6 -10.130 0.147 3.944 1.00 0.00 C ATOM 91 C LEU A 6 -9.069 -0.415 4.893 1.00 0.00 C ATOM 92 O LEU A 6 -8.768 -1.608 4.857 1.00 0.00 O ATOM 93 CB LEU A 6 -9.765 0.011 2.463 1.00 0.00 C ATOM 94 CG LEU A 6 -10.877 0.336 1.466 1.00 0.00 C ATOM 95 CD1 LEU A 6 -10.299 0.820 0.136 1.00 0.00 C ATOM 96 CD2 LEU A 6 -11.816 -0.858 1.281 1.00 0.00 C ATOM 0 H LEU A 6 -10.037 2.212 3.599 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.031 -0.451 4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.917 0.664 2.257 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.431 -1.011 2.284 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.471 1.153 1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.112 1.044 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.706 1.720 0.303 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.665 0.042 -0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.598 -0.599 0.567 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.250 -1.711 0.907 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.270 -1.116 2.238 1.00 0.00 H new ATOM 107 N GLY A 7 -8.531 0.469 5.718 1.00 0.00 N ATOM 108 CA GLY A 7 -7.510 0.077 6.676 1.00 0.00 C ATOM 109 C GLY A 7 -6.256 -0.431 5.961 1.00 0.00 C ATOM 110 O GLY A 7 -5.383 -1.032 6.584 1.00 0.00 O ATOM 0 H GLY A 7 -8.782 1.457 5.744 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.254 0.927 7.308 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.900 -0.702 7.331 1.00 0.00 H new ATOM 114 N ARG A 8 -6.207 -0.172 4.662 1.00 0.00 N ATOM 115 CA ARG A 8 -5.074 -0.595 3.856 1.00 0.00 C ATOM 116 C ARG A 8 -4.896 0.341 2.660 1.00 0.00 C ATOM 117 O ARG A 8 -4.779 -0.115 1.523 1.00 0.00 O ATOM 118 CB ARG A 8 -5.262 -2.027 3.351 1.00 0.00 C ATOM 119 CG ARG A 8 -4.608 -3.034 4.300 1.00 0.00 C ATOM 120 CD ARG A 8 -5.136 -4.448 4.050 1.00 0.00 C ATOM 121 NE ARG A 8 -5.983 -4.881 5.184 1.00 0.00 N ATOM 122 CZ ARG A 8 -6.644 -6.045 5.226 1.00 0.00 C ATOM 123 NH1 ARG A 8 -6.562 -6.900 4.197 1.00 0.00 N ATOM 124 NH2 ARG A 8 -7.388 -6.355 6.296 1.00 0.00 N ATOM 0 H ARG A 8 -6.934 0.326 4.148 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.186 -0.558 4.486 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.326 -2.247 3.258 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.828 -2.125 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.527 -3.017 4.165 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.805 -2.746 5.333 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.713 -4.471 3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.303 -5.139 3.923 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.069 -4.254 5.984 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.996 -6.664 3.382 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.065 -7.786 4.229 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.451 -5.704 7.079 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.891 -7.242 6.328 1.00 0.00 H new ATOM 135 N LYS A 9 -4.877 1.632 2.956 1.00 0.00 N ATOM 136 CA LYS A 9 -4.713 2.636 1.919 1.00 0.00 C ATOM 137 C LYS A 9 -3.554 3.562 2.291 1.00 0.00 C ATOM 138 O LYS A 9 -2.722 3.892 1.446 1.00 0.00 O ATOM 139 CB LYS A 9 -6.032 3.369 1.671 1.00 0.00 C ATOM 140 CG LYS A 9 -5.897 4.363 0.514 1.00 0.00 C ATOM 141 CD LYS A 9 -6.941 4.087 -0.570 1.00 0.00 C ATOM 142 CE LYS A 9 -6.550 4.754 -1.890 1.00 0.00 C ATOM 143 NZ LYS A 9 -5.661 3.870 -2.674 1.00 0.00 N ATOM 0 H LYS A 9 -4.973 2.006 3.900 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.453 2.166 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.817 2.647 1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.335 3.897 2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.016 5.380 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.897 4.295 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.042 3.012 -0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.914 4.457 -0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.446 4.983 -2.467 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.048 5.701 -1.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.405 4.338 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.799 3.672 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.153 2.977 -2.880 1.00 0.00 H new ATOM 153 N ILE A 10 -3.535 3.956 3.557 1.00 0.00 N ATOM 154 CA ILE A 10 -2.493 4.839 4.050 1.00 0.00 C ATOM 155 C ILE A 10 -1.126 4.271 3.662 1.00 0.00 C ATOM 156 O ILE A 10 -0.318 4.959 3.039 1.00 0.00 O ATOM 157 CB ILE A 10 -2.656 5.074 5.552 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.065 5.577 5.878 1.00 0.00 C ATOM 159 CG2 ILE A 10 -1.574 6.019 6.082 1.00 0.00 C ATOM 160 CD1 ILE A 10 -4.374 5.414 7.367 1.00 0.00 C ATOM 0 H ILE A 10 -4.225 3.679 4.255 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.575 5.822 3.586 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.527 4.119 6.062 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.154 6.626 5.597 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.797 5.026 5.288 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.714 6.168 7.153 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.591 5.584 5.902 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.646 6.978 5.569 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.381 5.779 7.572 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.307 4.361 7.639 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.655 5.986 7.953 1.00 0.00 H new ATOM 171 N ALA A 11 -0.907 3.024 4.048 1.00 0.00 N ATOM 172 CA ALA A 11 0.349 2.357 3.749 1.00 0.00 C ATOM 173 C ALA A 11 0.154 0.842 3.850 1.00 0.00 C ATOM 174 O ALA A 11 -0.907 0.375 4.266 1.00 0.00 O ATOM 175 CB ALA A 11 1.438 2.868 4.694 1.00 0.00 C ATOM 0 H ALA A 11 -1.578 2.457 4.566 1.00 0.00 H new ATOM 0 HA ALA A 11 0.669 2.582 2.732 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.380 2.367 4.469 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.559 3.943 4.563 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.153 2.658 5.725 1.00 0.00 H new ATOM 181 N HIS A 12 1.192 0.116 3.464 1.00 0.00 N ATOM 182 CA HIS A 12 1.149 -1.336 3.507 1.00 0.00 C ATOM 183 C HIS A 12 2.566 -1.896 3.370 1.00 0.00 C ATOM 184 O HIS A 12 3.053 -2.584 4.264 1.00 0.00 O ATOM 185 CB HIS A 12 0.190 -1.881 2.445 1.00 0.00 C ATOM 186 CG HIS A 12 0.833 -2.115 1.099 1.00 0.00 C ATOM 187 ND1 HIS A 12 2.076 -1.610 0.765 1.00 0.00 N ATOM 188 CD2 HIS A 12 0.392 -2.806 0.008 1.00 0.00 C ATOM 189 CE1 HIS A 12 2.361 -1.985 -0.474 1.00 0.00 C ATOM 190 NE2 HIS A 12 1.316 -2.726 -0.942 1.00 0.00 N ATOM 0 H HIS A 12 2.069 0.506 3.120 1.00 0.00 H new ATOM 0 HA HIS A 12 0.758 -1.664 4.470 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.235 -2.819 2.801 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.637 -1.182 2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.549 -3.329 -0.070 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.263 -1.746 -1.018 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.255 -3.149 -1.868 1.00 0.00 H new ATOM 197 N GLY A 13 3.186 -1.581 2.243 1.00 0.00 N ATOM 198 CA GLY A 13 4.536 -2.045 1.978 1.00 0.00 C ATOM 199 C GLY A 13 5.547 -1.343 2.887 1.00 0.00 C ATOM 200 O GLY A 13 6.696 -1.769 2.989 1.00 0.00 O ATOM 0 H GLY A 13 2.778 -1.010 1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.590 -3.123 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.790 -1.859 0.934 1.00 0.00 H new ATOM 204 N VAL A 14 5.080 -0.279 3.526 1.00 0.00 N ATOM 205 CA VAL A 14 5.927 0.486 4.423 1.00 0.00 C ATOM 206 C VAL A 14 6.382 -0.410 5.577 1.00 0.00 C ATOM 207 O VAL A 14 7.515 -0.301 6.045 1.00 0.00 O ATOM 208 CB VAL A 14 5.192 1.742 4.894 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.819 1.387 5.473 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.030 2.520 5.910 1.00 0.00 C ATOM 0 H VAL A 14 4.126 0.070 3.439 1.00 0.00 H new ATOM 0 HA VAL A 14 6.823 0.827 3.904 1.00 0.00 H new ATOM 0 HB VAL A 14 5.036 2.384 4.027 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.316 2.297 5.801 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.218 0.895 4.708 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.945 0.716 6.323 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.484 3.408 6.228 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.231 1.888 6.775 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.973 2.819 5.452 1.00 0.00 H new ATOM 220 N LYS A 15 5.475 -1.277 6.002 1.00 0.00 N ATOM 221 CA LYS A 15 5.767 -2.191 7.092 1.00 0.00 C ATOM 222 C LYS A 15 6.929 -3.102 6.690 1.00 0.00 C ATOM 223 O LYS A 15 7.590 -3.687 7.547 1.00 0.00 O ATOM 224 CB LYS A 15 4.505 -2.952 7.509 1.00 0.00 C ATOM 225 CG LYS A 15 3.511 -2.022 8.202 1.00 0.00 C ATOM 226 CD LYS A 15 2.315 -1.723 7.295 1.00 0.00 C ATOM 227 CE LYS A 15 1.048 -1.479 8.120 1.00 0.00 C ATOM 228 NZ LYS A 15 0.324 -0.290 7.617 1.00 0.00 N ATOM 0 H LYS A 15 4.537 -1.366 5.611 1.00 0.00 H new ATOM 0 HA LYS A 15 6.084 -1.639 7.977 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.039 -3.400 6.631 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.773 -3.769 8.179 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.164 -2.480 9.128 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.008 -1.091 8.474 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.529 -0.847 6.682 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.154 -2.558 6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.400 -2.354 8.071 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.311 -1.336 9.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.533 -0.138 8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.939 0.546 7.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.056 -0.441 6.623 1.00 0.00 H new ATOM 238 N LYS A 16 7.143 -3.194 5.385 1.00 0.00 N ATOM 239 CA LYS A 16 8.213 -4.023 4.859 1.00 0.00 C ATOM 240 C LYS A 16 9.320 -3.127 4.301 1.00 0.00 C ATOM 241 O LYS A 16 10.504 -3.395 4.504 1.00 0.00 O ATOM 242 CB LYS A 16 7.664 -5.028 3.844 1.00 0.00 C ATOM 243 CG LYS A 16 6.283 -4.600 3.343 1.00 0.00 C ATOM 244 CD LYS A 16 5.261 -4.605 4.481 1.00 0.00 C ATOM 245 CE LYS A 16 4.055 -5.479 4.134 1.00 0.00 C ATOM 246 NZ LYS A 16 2.867 -5.060 4.911 1.00 0.00 N ATOM 0 H LYS A 16 6.593 -2.708 4.677 1.00 0.00 H new ATOM 0 HA LYS A 16 8.657 -4.621 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.351 -5.112 3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.599 -6.015 4.302 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.343 -3.602 2.908 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.955 -5.274 2.552 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.730 -4.973 5.394 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.930 -3.586 4.681 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.842 -5.408 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.284 -6.524 4.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.039 -5.608 4.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.036 -5.230 5.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.690 -4.047 4.755 1.00 0.00 H new ATOM 256 N TYR A 17 8.896 -2.081 3.606 1.00 0.00 N ATOM 257 CA TYR A 17 9.836 -1.143 3.016 1.00 0.00 C ATOM 258 C TYR A 17 10.277 -0.095 4.038 1.00 0.00 C ATOM 259 O TYR A 17 11.410 -0.125 4.516 1.00 0.00 O ATOM 260 CB TYR A 17 9.081 -0.448 1.881 1.00 0.00 C ATOM 261 CG TYR A 17 9.155 -1.184 0.541 1.00 0.00 C ATOM 262 CD1 TYR A 17 10.354 -1.710 0.109 1.00 0.00 C ATOM 263 CD2 TYR A 17 8.020 -1.324 -0.232 1.00 0.00 C ATOM 264 CE1 TYR A 17 10.423 -2.404 -1.152 1.00 0.00 C ATOM 265 CE2 TYR A 17 8.089 -2.018 -1.491 1.00 0.00 C ATOM 266 CZ TYR A 17 9.287 -2.523 -1.889 1.00 0.00 C ATOM 267 OH TYR A 17 9.351 -3.178 -3.081 1.00 0.00 O ATOM 0 H TYR A 17 7.914 -1.863 3.438 1.00 0.00 H new ATOM 0 HA TYR A 17 10.729 -1.661 2.667 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.035 -0.340 2.167 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.482 0.558 1.754 1.00 0.00 H new ATOM 0 HD1 TYR A 17 11.241 -1.602 0.715 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.081 -0.913 0.108 1.00 0.00 H new ATOM 0 HE1 TYR A 17 11.356 -2.820 -1.503 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.209 -2.135 -2.106 1.00 0.00 H new ATOM 0 HH TYR A 17 8.464 -3.187 -3.497 1.00 0.00 H new ATOM 276 N GLY A 18 9.359 0.812 4.343 1.00 0.00 N ATOM 277 CA GLY A 18 9.638 1.870 5.298 1.00 0.00 C ATOM 278 C GLY A 18 8.883 3.149 4.938 1.00 0.00 C ATOM 279 O GLY A 18 8.271 3.777 5.801 1.00 0.00 O ATOM 0 H GLY A 18 8.420 0.835 3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.353 1.545 6.299 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.709 2.070 5.321 1.00 0.00 H new ATOM 283 N PRO A 19 8.951 3.507 3.627 1.00 0.00 N ATOM 284 CA PRO A 19 8.280 4.700 3.142 1.00 0.00 C ATOM 285 C PRO A 19 6.770 4.477 3.036 1.00 0.00 C ATOM 286 O PRO A 19 6.035 4.725 3.991 1.00 0.00 O ATOM 287 CB PRO A 19 8.931 4.999 1.801 1.00 0.00 C ATOM 288 CG PRO A 19 9.610 3.709 1.372 1.00 0.00 C ATOM 289 CD PRO A 19 9.667 2.787 2.579 1.00 0.00 C ATOM 0 HA PRO A 19 8.386 5.547 3.820 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.188 5.312 1.067 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.654 5.810 1.890 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.057 3.239 0.559 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.614 3.912 0.999 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.198 1.826 2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.696 2.581 2.872 1.00 0.00 H new ATOM 294 N THR A 20 6.354 4.010 1.869 1.00 0.00 N ATOM 295 CA THR A 20 4.944 3.750 1.628 1.00 0.00 C ATOM 296 C THR A 20 4.699 3.477 0.142 1.00 0.00 C ATOM 297 O THR A 20 3.847 2.664 -0.211 1.00 0.00 O ATOM 298 CB THR A 20 4.145 4.939 2.167 1.00 0.00 C ATOM 299 OG1 THR A 20 2.848 4.769 1.602 1.00 0.00 O ATOM 300 CG2 THR A 20 4.627 6.275 1.598 1.00 0.00 C ATOM 0 H THR A 20 6.967 3.805 1.080 1.00 0.00 H new ATOM 0 HA THR A 20 4.612 2.853 2.151 1.00 0.00 H new ATOM 0 HB THR A 20 4.216 4.961 3.254 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.263 5.496 1.901 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.027 7.085 2.013 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.673 6.427 1.862 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.525 6.266 0.513 1.00 0.00 H new ATOM 308 N VAL A 21 5.463 4.172 -0.687 1.00 0.00 N ATOM 309 CA VAL A 21 5.339 4.013 -2.127 1.00 0.00 C ATOM 310 C VAL A 21 5.579 2.548 -2.497 1.00 0.00 C ATOM 311 O VAL A 21 5.236 1.648 -1.733 1.00 0.00 O ATOM 312 CB VAL A 21 6.291 4.974 -2.842 1.00 0.00 C ATOM 313 CG1 VAL A 21 6.248 6.364 -2.206 1.00 0.00 C ATOM 314 CG2 VAL A 21 7.719 4.423 -2.857 1.00 0.00 C ATOM 0 H VAL A 21 6.169 4.846 -0.391 1.00 0.00 H new ATOM 0 HA VAL A 21 4.332 4.270 -2.455 1.00 0.00 H new ATOM 0 HB VAL A 21 5.957 5.068 -3.875 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.934 7.027 -2.734 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.236 6.763 -2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.544 6.294 -1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.375 5.126 -3.371 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.067 4.285 -1.833 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.734 3.465 -3.377 1.00 0.00 H new ATOM 324 N LEU A 22 6.166 2.357 -3.670 1.00 0.00 N ATOM 325 CA LEU A 22 6.457 1.016 -4.150 1.00 0.00 C ATOM 326 C LEU A 22 5.143 0.303 -4.483 1.00 0.00 C ATOM 327 O LEU A 22 4.165 0.423 -3.748 1.00 0.00 O ATOM 328 CB LEU A 22 7.326 0.261 -3.143 1.00 0.00 C ATOM 329 CG LEU A 22 8.692 0.882 -2.841 1.00 0.00 C ATOM 330 CD1 LEU A 22 8.780 1.331 -1.381 1.00 0.00 C ATOM 331 CD2 LEU A 22 9.826 -0.076 -3.214 1.00 0.00 C ATOM 0 H LEU A 22 6.448 3.107 -4.301 1.00 0.00 H new ATOM 0 HA LEU A 22 7.041 1.060 -5.069 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.773 0.175 -2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.483 -0.751 -3.515 1.00 0.00 H new ATOM 0 HG LEU A 22 8.805 1.772 -3.460 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.761 1.768 -1.193 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.007 2.073 -1.181 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.635 0.471 -0.727 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.785 0.390 -2.989 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.727 -0.998 -2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.774 -0.304 -4.279 1.00 0.00 H new ATOM 342 N ARG A 23 5.166 -0.421 -5.592 1.00 0.00 N ATOM 343 CA ARG A 23 3.990 -1.154 -6.030 1.00 0.00 C ATOM 344 C ARG A 23 2.769 -0.232 -6.050 1.00 0.00 C ATOM 345 O ARG A 23 1.643 -0.693 -6.236 1.00 0.00 O ATOM 346 CB ARG A 23 3.708 -2.345 -5.112 1.00 0.00 C ATOM 347 CG ARG A 23 4.549 -3.558 -5.515 1.00 0.00 C ATOM 348 CD ARG A 23 3.791 -4.445 -6.504 1.00 0.00 C ATOM 349 NE ARG A 23 4.734 -5.352 -7.196 1.00 0.00 N ATOM 350 CZ ARG A 23 4.364 -6.304 -8.063 1.00 0.00 C ATOM 351 NH1 ARG A 23 3.066 -6.482 -8.347 1.00 0.00 N ATOM 352 NH2 ARG A 23 5.289 -7.079 -8.642 1.00 0.00 N ATOM 0 H ARG A 23 5.979 -0.516 -6.200 1.00 0.00 H new ATOM 0 HA ARG A 23 4.186 -1.526 -7.036 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.927 -2.073 -4.079 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.649 -2.601 -5.157 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.485 -3.224 -5.964 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.809 -4.136 -4.628 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.034 -5.027 -5.978 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.268 -3.826 -7.233 1.00 0.00 H new ATOM 0 HE ARG A 23 5.729 -5.245 -7.000 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.361 -5.893 -7.903 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.783 -7.206 -9.007 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.276 -6.945 -8.423 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.007 -7.804 -9.302 1.00 0.00 H new ATOM 363 N ILE A 24 3.032 1.052 -5.854 1.00 0.00 N ATOM 364 CA ILE A 24 1.967 2.041 -5.847 1.00 0.00 C ATOM 365 C ILE A 24 2.447 3.304 -6.563 1.00 0.00 C ATOM 366 O ILE A 24 1.774 3.808 -7.462 1.00 0.00 O ATOM 367 CB ILE A 24 1.479 2.292 -4.420 1.00 0.00 C ATOM 368 CG1 ILE A 24 2.600 2.860 -3.549 1.00 0.00 C ATOM 369 CG2 ILE A 24 0.872 1.022 -3.818 1.00 0.00 C ATOM 370 CD1 ILE A 24 2.036 3.772 -2.456 1.00 0.00 C ATOM 0 H ILE A 24 3.967 1.430 -5.699 1.00 0.00 H new ATOM 0 HA ILE A 24 1.100 1.672 -6.395 1.00 0.00 H new ATOM 0 HB ILE A 24 0.689 3.042 -4.456 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.161 2.044 -3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.300 3.420 -4.170 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.533 1.227 -2.803 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.026 0.700 -4.425 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.625 0.234 -3.797 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.854 4.163 -1.851 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.497 4.600 -2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.355 3.203 -1.823 1.00 0.00 H new ATOM 381 N ILE A 25 3.610 3.781 -6.140 1.00 0.00 N ATOM 382 CA ILE A 25 4.186 4.978 -6.730 1.00 0.00 C ATOM 383 C ILE A 25 5.535 4.628 -7.363 1.00 0.00 C ATOM 384 O ILE A 25 5.953 5.263 -8.331 1.00 0.00 O ATOM 385 CB ILE A 25 4.267 6.100 -5.694 1.00 0.00 C ATOM 386 CG1 ILE A 25 3.441 5.761 -4.450 1.00 0.00 C ATOM 387 CG2 ILE A 25 3.857 7.441 -6.306 1.00 0.00 C ATOM 388 CD1 ILE A 25 2.983 7.032 -3.733 1.00 0.00 C ATOM 0 H ILE A 25 4.168 3.360 -5.397 1.00 0.00 H new ATOM 0 HA ILE A 25 3.546 5.357 -7.527 1.00 0.00 H new ATOM 0 HB ILE A 25 5.305 6.195 -5.374 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.573 5.168 -4.736 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.035 5.150 -3.770 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.923 8.222 -5.549 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.523 7.682 -7.135 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.832 7.376 -6.671 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.398 6.763 -2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.854 7.611 -3.427 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.369 7.629 -4.407 1.00 0.00 H new ATOM 399 N ARG A 26 6.177 3.620 -6.791 1.00 0.00 N ATOM 400 CA ARG A 26 7.470 3.178 -7.289 1.00 0.00 C ATOM 401 C ARG A 26 8.346 4.384 -7.632 1.00 0.00 C ATOM 402 O ARG A 26 9.318 4.258 -8.376 1.00 0.00 O ATOM 403 CB ARG A 26 7.312 2.300 -8.532 1.00 0.00 C ATOM 404 CG ARG A 26 5.893 1.738 -8.628 1.00 0.00 C ATOM 405 CD ARG A 26 5.917 0.229 -8.882 1.00 0.00 C ATOM 406 NE ARG A 26 5.196 -0.083 -10.136 1.00 0.00 N ATOM 407 CZ ARG A 26 5.755 -0.050 -11.353 1.00 0.00 C ATOM 408 NH1 ARG A 26 7.046 0.285 -11.488 1.00 0.00 N ATOM 409 NH2 ARG A 26 5.024 -0.350 -12.435 1.00 0.00 N ATOM 0 H ARG A 26 5.827 3.097 -5.988 1.00 0.00 H new ATOM 0 HA ARG A 26 7.945 2.591 -6.503 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.537 2.883 -9.425 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.030 1.481 -8.497 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.352 1.946 -7.705 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.354 2.237 -9.433 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.947 -0.121 -8.948 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.455 -0.296 -8.046 1.00 0.00 H new ATOM 0 HE ARG A 26 4.211 -0.339 -10.070 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.602 0.515 -10.664 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.472 0.310 -12.414 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.041 -0.604 -12.332 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.450 -0.325 -13.361 1.00 0.00 H new ATOM 420 N ILE A 27 7.973 5.526 -7.072 1.00 0.00 N ATOM 421 CA ILE A 27 8.713 6.753 -7.310 1.00 0.00 C ATOM 422 C ILE A 27 9.197 7.319 -5.973 1.00 0.00 C ATOM 423 O ILE A 27 10.390 7.559 -5.792 1.00 0.00 O ATOM 424 CB ILE A 27 7.873 7.737 -8.126 1.00 0.00 C ATOM 425 CG1 ILE A 27 7.485 7.136 -9.479 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.591 9.079 -8.279 1.00 0.00 C ATOM 427 CD1 ILE A 27 5.977 7.236 -9.712 1.00 0.00 C ATOM 0 H ILE A 27 7.168 5.627 -6.454 1.00 0.00 H new ATOM 0 HA ILE A 27 9.599 6.552 -7.912 1.00 0.00 H new ATOM 0 HB ILE A 27 6.948 7.929 -7.581 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.015 7.656 -10.277 1.00 0.00 H new ATOM 0 HG13 ILE A 27 7.794 6.092 -9.519 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.971 9.759 -8.863 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.772 9.509 -7.294 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.542 8.927 -8.789 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.729 6.802 -10.680 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.451 6.695 -8.926 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.675 8.283 -9.696 1.00 0.00 H new ATOM 438 N ALA A 28 8.247 7.516 -5.072 1.00 0.00 N ATOM 439 CA ALA A 28 8.562 8.049 -3.757 1.00 0.00 C ATOM 440 C ALA A 28 9.084 9.481 -3.903 1.00 0.00 C ATOM 441 O ALA A 28 9.989 9.892 -3.178 1.00 0.00 O ATOM 442 CB ALA A 28 9.565 7.131 -3.060 1.00 0.00 C ATOM 0 H ALA A 28 7.259 7.316 -5.226 1.00 0.00 H new ATOM 0 HA ALA A 28 7.668 8.086 -3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.801 7.531 -2.074 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.134 6.135 -2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.477 7.070 -3.654 1.00 0.00 H new ATOM 448 N GLY A 29 8.490 10.200 -4.846 1.00 0.00 N ATOM 449 CA GLY A 29 8.884 11.574 -5.095 1.00 0.00 C ATOM 450 C GLY A 29 7.867 12.554 -4.504 1.00 0.00 C ATOM 451 O GLY A 29 7.474 13.516 -5.160 1.00 0.00 O ATOM 0 H GLY A 29 7.740 9.855 -5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.866 11.758 -4.660 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.974 11.741 -6.168 1.00 0.00 H new TER 455 GLY A 29