USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 hydrogens (2 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 Set 1.1: A 15 HIS : no HD1:sc= -2.97! C(o=-3.1!,f=-4.2!) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 158:sc= -0.182 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0198) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.185 USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0345) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.254 -2.430 17.789 1.00 0.00 N ATOM 2 CA LYS A 1 12.649 -2.050 17.433 1.00 0.00 C ATOM 3 C LYS A 1 12.824 -2.056 15.913 1.00 0.00 C ATOM 4 O LYS A 1 12.878 -1.020 15.280 1.00 0.00 O ATOM 5 CB LYS A 1 13.526 -3.126 18.077 1.00 0.00 C ATOM 6 CG LYS A 1 14.551 -2.464 19.000 1.00 0.00 C ATOM 7 CD LYS A 1 15.285 -3.542 19.800 1.00 0.00 C ATOM 8 CE LYS A 1 16.744 -3.609 19.346 1.00 0.00 C ATOM 9 NZ LYS A 1 17.534 -3.692 20.606 1.00 0.00 N ATOM 0 H1 LYS A 1 11.145 -2.423 18.823 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.590 -1.750 17.367 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.050 -3.383 17.426 1.00 0.00 H new ATOM 0 HA LYS A 1 12.908 -1.050 17.780 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.908 -3.823 18.643 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.035 -3.705 17.306 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.263 -1.883 18.414 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.053 -1.770 19.676 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.234 -3.317 20.865 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.803 -4.509 19.655 1.00 0.00 H new ATOM 0 HE2 LYS A 1 16.921 -4.477 18.711 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.018 -2.728 18.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.547 -3.741 20.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.351 -2.849 21.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.256 -4.544 21.134 1.00 0.00 H new ATOM 25 N ALA A 2 12.917 -3.216 15.323 1.00 0.00 N ATOM 26 CA ALA A 2 13.093 -3.293 13.844 1.00 0.00 C ATOM 27 C ALA A 2 12.008 -4.177 13.220 1.00 0.00 C ATOM 28 O ALA A 2 12.279 -5.258 12.734 1.00 0.00 O ATOM 29 CB ALA A 2 14.474 -3.919 13.648 1.00 0.00 C ATOM 0 H ALA A 2 12.879 -4.116 15.802 1.00 0.00 H new ATOM 0 HA ALA A 2 13.012 -2.316 13.367 1.00 0.00 H new ATOM 0 HB1 ALA A 2 14.683 -4.012 12.582 1.00 0.00 H new ATOM 0 HB2 ALA A 2 15.230 -3.286 14.112 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.495 -4.906 14.109 1.00 0.00 H new ATOM 35 N LYS A 3 10.783 -3.727 13.228 1.00 0.00 N ATOM 36 CA LYS A 3 9.683 -4.542 12.635 1.00 0.00 C ATOM 37 C LYS A 3 8.748 -3.650 11.811 1.00 0.00 C ATOM 38 O LYS A 3 8.405 -2.556 12.213 1.00 0.00 O ATOM 39 CB LYS A 3 8.940 -5.134 13.833 1.00 0.00 C ATOM 40 CG LYS A 3 8.239 -6.430 13.414 1.00 0.00 C ATOM 41 CD LYS A 3 8.461 -7.501 14.486 1.00 0.00 C ATOM 42 CE LYS A 3 7.255 -8.442 14.527 1.00 0.00 C ATOM 43 NZ LYS A 3 6.921 -8.579 15.972 1.00 0.00 N ATOM 0 H LYS A 3 10.496 -2.830 13.619 1.00 0.00 H new ATOM 0 HA LYS A 3 10.057 -5.315 11.964 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.639 -5.333 14.645 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.209 -4.419 14.210 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.172 -6.252 13.279 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.629 -6.773 12.456 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.368 -8.065 14.269 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.603 -7.032 15.460 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.416 -8.032 13.965 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.494 -9.409 14.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.102 -9.211 16.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.736 -8.978 16.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.691 -7.644 16.365 1.00 0.00 H new ATOM 57 N LEU A 4 8.330 -4.108 10.661 1.00 0.00 N ATOM 58 CA LEU A 4 7.418 -3.281 9.820 1.00 0.00 C ATOM 59 C LEU A 4 6.458 -4.178 9.030 1.00 0.00 C ATOM 60 O LEU A 4 5.973 -3.811 7.978 1.00 0.00 O ATOM 61 CB LEU A 4 8.343 -2.496 8.881 1.00 0.00 C ATOM 62 CG LEU A 4 8.912 -3.415 7.792 1.00 0.00 C ATOM 63 CD1 LEU A 4 9.337 -2.571 6.589 1.00 0.00 C ATOM 64 CD2 LEU A 4 10.131 -4.165 8.338 1.00 0.00 C ATOM 0 H LEU A 4 8.580 -5.016 10.269 1.00 0.00 H new ATOM 0 HA LEU A 4 6.794 -2.615 10.417 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.792 -1.676 8.421 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.158 -2.052 9.452 1.00 0.00 H new ATOM 0 HG LEU A 4 8.149 -4.132 7.488 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.742 -3.221 5.813 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.473 -2.034 6.198 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.100 -1.856 6.897 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.534 -4.817 7.563 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.894 -3.448 8.641 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.834 -4.764 9.199 1.00 0.00 H new ATOM 76 N PHE A 5 6.176 -5.350 9.533 1.00 0.00 N ATOM 77 CA PHE A 5 5.246 -6.266 8.812 1.00 0.00 C ATOM 78 C PHE A 5 3.813 -5.726 8.884 1.00 0.00 C ATOM 79 O PHE A 5 3.305 -5.422 9.944 1.00 0.00 O ATOM 80 CB PHE A 5 5.355 -7.605 9.547 1.00 0.00 C ATOM 81 CG PHE A 5 4.723 -8.694 8.713 1.00 0.00 C ATOM 82 CD1 PHE A 5 3.341 -8.905 8.771 1.00 0.00 C ATOM 83 CD2 PHE A 5 5.518 -9.490 7.881 1.00 0.00 C ATOM 84 CE1 PHE A 5 2.754 -9.915 7.998 1.00 0.00 C ATOM 85 CE2 PHE A 5 4.932 -10.500 7.108 1.00 0.00 C ATOM 86 CZ PHE A 5 3.549 -10.712 7.166 1.00 0.00 C ATOM 0 H PHE A 5 6.549 -5.712 10.411 1.00 0.00 H new ATOM 0 HA PHE A 5 5.497 -6.362 7.756 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.401 -7.842 9.739 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.859 -7.541 10.516 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.727 -8.289 9.412 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.584 -9.325 7.835 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.687 -10.079 8.044 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.546 -11.115 6.467 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.096 -11.490 6.569 1.00 0.00 H new ATOM 96 N LYS A 6 3.160 -5.606 7.759 1.00 0.00 N ATOM 97 CA LYS A 6 1.760 -5.088 7.751 1.00 0.00 C ATOM 98 C LYS A 6 1.136 -5.305 6.370 1.00 0.00 C ATOM 99 O LYS A 6 0.280 -6.149 6.192 1.00 0.00 O ATOM 100 CB LYS A 6 1.882 -3.594 8.063 1.00 0.00 C ATOM 101 CG LYS A 6 0.576 -2.883 7.701 1.00 0.00 C ATOM 102 CD LYS A 6 -0.582 -3.491 8.497 1.00 0.00 C ATOM 103 CE LYS A 6 -1.793 -2.556 8.431 1.00 0.00 C ATOM 104 NZ LYS A 6 -2.955 -3.449 8.163 1.00 0.00 N ATOM 0 H LYS A 6 3.537 -5.845 6.842 1.00 0.00 H new ATOM 0 HA LYS A 6 1.123 -5.597 8.475 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.104 -3.450 9.120 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.710 -3.162 7.502 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.659 -1.818 7.917 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.384 -2.977 6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.842 -4.469 8.092 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.284 -3.644 9.534 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.922 -2.010 9.366 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.676 -1.813 7.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.824 -2.880 8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.808 -3.950 7.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.046 -4.141 8.934 1.00 0.00 H new ATOM 118 N LYS A 7 1.563 -4.557 5.390 1.00 0.00 N ATOM 119 CA LYS A 7 1.002 -4.731 4.020 1.00 0.00 C ATOM 120 C LYS A 7 1.615 -3.710 3.058 1.00 0.00 C ATOM 121 O LYS A 7 1.477 -2.515 3.231 1.00 0.00 O ATOM 122 CB LYS A 7 -0.502 -4.503 4.170 1.00 0.00 C ATOM 123 CG LYS A 7 -1.251 -5.690 3.566 1.00 0.00 C ATOM 124 CD LYS A 7 -2.714 -5.312 3.336 1.00 0.00 C ATOM 125 CE LYS A 7 -3.551 -6.585 3.187 1.00 0.00 C ATOM 126 NZ LYS A 7 -3.887 -7.002 4.581 1.00 0.00 N ATOM 0 H LYS A 7 2.276 -3.833 5.478 1.00 0.00 H new ATOM 0 HA LYS A 7 1.221 -5.717 3.609 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.762 -4.391 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.794 -3.580 3.669 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.788 -5.983 2.624 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.188 -6.550 4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.083 -4.717 4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.806 -4.697 2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.453 -6.397 2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.993 -7.364 2.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.019 -8.033 4.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.112 -6.732 5.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.764 -6.531 4.882 1.00 0.00 H new ATOM 140 N ILE A 8 2.299 -4.176 2.049 1.00 0.00 N ATOM 141 CA ILE A 8 2.930 -3.240 1.076 1.00 0.00 C ATOM 142 C ILE A 8 2.525 -3.602 -0.357 1.00 0.00 C ATOM 143 O ILE A 8 1.832 -2.855 -1.021 1.00 0.00 O ATOM 144 CB ILE A 8 4.432 -3.434 1.275 1.00 0.00 C ATOM 145 CG1 ILE A 8 4.751 -3.351 2.773 1.00 0.00 C ATOM 146 CG2 ILE A 8 5.189 -2.343 0.512 1.00 0.00 C ATOM 147 CD1 ILE A 8 6.231 -3.011 2.983 1.00 0.00 C ATOM 0 H ILE A 8 2.448 -5.166 1.856 1.00 0.00 H new ATOM 0 HA ILE A 8 2.622 -2.207 1.234 1.00 0.00 H new ATOM 0 HB ILE A 8 4.739 -4.409 0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.126 -2.592 3.243 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.517 -4.300 3.255 1.00 0.00 H new ATOM 0 HG21 ILE A 8 6.261 -2.479 0.652 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.950 -2.409 -0.550 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.895 -1.364 0.890 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.444 -2.955 4.051 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.850 -3.785 2.530 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.453 -2.050 2.518 1.00 0.00 H new ATOM 159 N GLY A 9 2.947 -4.739 -0.840 1.00 0.00 N ATOM 160 CA GLY A 9 2.580 -5.140 -2.229 1.00 0.00 C ATOM 161 C GLY A 9 1.095 -4.884 -2.457 1.00 0.00 C ATOM 162 O GLY A 9 0.702 -3.905 -3.060 1.00 0.00 O ATOM 0 H GLY A 9 3.529 -5.407 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.172 -4.576 -2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.806 -6.195 -2.386 1.00 0.00 H new ATOM 166 N ILE A 10 0.276 -5.761 -1.973 1.00 0.00 N ATOM 167 CA ILE A 10 -1.199 -5.598 -2.141 1.00 0.00 C ATOM 168 C ILE A 10 -1.736 -4.563 -1.150 1.00 0.00 C ATOM 169 O ILE A 10 -2.913 -4.260 -1.129 1.00 0.00 O ATOM 170 CB ILE A 10 -1.782 -6.971 -1.827 1.00 0.00 C ATOM 171 CG1 ILE A 10 -1.139 -8.024 -2.736 1.00 0.00 C ATOM 172 CG2 ILE A 10 -3.294 -6.945 -2.059 1.00 0.00 C ATOM 173 CD1 ILE A 10 -1.697 -9.406 -2.393 1.00 0.00 C ATOM 0 H ILE A 10 0.560 -6.596 -1.461 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.462 -5.253 -3.141 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.578 -7.223 -0.786 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.340 -7.789 -3.781 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.056 -8.016 -2.610 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.713 -7.926 -1.835 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.749 -6.199 -1.408 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.498 -6.692 -3.099 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.239 -10.154 -3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.473 -9.641 -1.352 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.777 -9.410 -2.542 1.00 0.00 H new ATOM 185 N GLY A 11 -0.883 -4.027 -0.327 1.00 0.00 N ATOM 186 CA GLY A 11 -1.341 -3.018 0.672 1.00 0.00 C ATOM 187 C GLY A 11 -1.868 -1.766 -0.036 1.00 0.00 C ATOM 188 O GLY A 11 -2.413 -0.877 0.588 1.00 0.00 O ATOM 0 H GLY A 11 0.114 -4.242 -0.300 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.124 -3.446 1.298 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.516 -2.750 1.332 1.00 0.00 H new ATOM 192 N LYS A 12 -1.715 -1.685 -1.328 1.00 0.00 N ATOM 193 CA LYS A 12 -2.214 -0.484 -2.061 1.00 0.00 C ATOM 194 C LYS A 12 -3.724 -0.589 -2.283 1.00 0.00 C ATOM 195 O LYS A 12 -4.449 0.379 -2.164 1.00 0.00 O ATOM 196 CB LYS A 12 -1.478 -0.501 -3.401 1.00 0.00 C ATOM 197 CG LYS A 12 -1.206 0.937 -3.849 1.00 0.00 C ATOM 198 CD LYS A 12 -2.246 1.354 -4.891 1.00 0.00 C ATOM 199 CE LYS A 12 -1.662 2.448 -5.787 1.00 0.00 C ATOM 200 NZ LYS A 12 -2.845 3.124 -6.390 1.00 0.00 N ATOM 0 H LYS A 12 -1.268 -2.395 -1.908 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.035 0.438 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.540 -1.048 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.076 -1.020 -4.150 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.245 1.609 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.203 1.014 -4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.538 0.494 -5.493 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.147 1.717 -4.396 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.058 3.149 -5.211 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.015 2.025 -6.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.525 3.888 -7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.398 2.434 -6.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.439 3.523 -5.635 1.00 0.00 H new ATOM 214 N PHE A 13 -4.202 -1.758 -2.607 1.00 0.00 N ATOM 215 CA PHE A 13 -5.664 -1.931 -2.840 1.00 0.00 C ATOM 216 C PHE A 13 -6.451 -1.548 -1.594 1.00 0.00 C ATOM 217 O PHE A 13 -7.354 -0.734 -1.630 1.00 0.00 O ATOM 218 CB PHE A 13 -5.834 -3.419 -3.136 1.00 0.00 C ATOM 219 CG PHE A 13 -7.124 -3.639 -3.886 1.00 0.00 C ATOM 220 CD1 PHE A 13 -8.341 -3.263 -3.306 1.00 0.00 C ATOM 221 CD2 PHE A 13 -7.105 -4.214 -5.162 1.00 0.00 C ATOM 222 CE1 PHE A 13 -9.540 -3.464 -3.999 1.00 0.00 C ATOM 223 CE2 PHE A 13 -8.303 -4.416 -5.857 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.522 -4.041 -5.275 1.00 0.00 C ATOM 0 H PHE A 13 -3.642 -2.603 -2.721 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.030 -1.301 -3.650 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.992 -3.782 -3.725 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.840 -3.987 -2.206 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.355 -2.817 -2.322 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.166 -4.502 -5.610 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.479 -3.174 -3.550 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.288 -4.861 -6.841 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.447 -4.197 -5.810 1.00 0.00 H new ATOM 234 N LEU A 14 -6.114 -2.145 -0.501 1.00 0.00 N ATOM 235 CA LEU A 14 -6.830 -1.853 0.776 1.00 0.00 C ATOM 236 C LEU A 14 -6.585 -0.411 1.217 1.00 0.00 C ATOM 237 O LEU A 14 -7.192 0.076 2.150 1.00 0.00 O ATOM 238 CB LEU A 14 -6.237 -2.830 1.788 1.00 0.00 C ATOM 239 CG LEU A 14 -6.827 -4.223 1.560 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.857 -5.055 0.719 1.00 0.00 C ATOM 241 CD2 LEU A 14 -7.052 -4.908 2.910 1.00 0.00 C ATOM 0 H LEU A 14 -5.365 -2.833 -0.426 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.909 -1.967 0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.152 -2.862 1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.452 -2.494 2.802 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.778 -4.135 1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.276 -6.048 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.697 -4.566 -0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.906 -5.145 1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.472 -5.901 2.749 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.101 -4.998 3.435 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.743 -4.314 3.509 1.00 0.00 H new ATOM 253 N HIS A 15 -5.701 0.277 0.557 1.00 0.00 N ATOM 254 CA HIS A 15 -5.422 1.689 0.945 1.00 0.00 C ATOM 255 C HIS A 15 -6.518 2.611 0.407 1.00 0.00 C ATOM 256 O HIS A 15 -7.182 3.303 1.150 1.00 0.00 O ATOM 257 CB HIS A 15 -4.080 2.023 0.298 1.00 0.00 C ATOM 258 CG HIS A 15 -3.419 3.131 1.072 1.00 0.00 C ATOM 259 ND1 HIS A 15 -4.111 4.261 1.479 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.135 3.295 1.529 1.00 0.00 C ATOM 261 CE1 HIS A 15 -3.249 5.046 2.151 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.030 4.503 2.210 1.00 0.00 N ATOM 0 H HIS A 15 -5.159 -0.073 -0.233 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.396 1.820 2.027 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.440 1.141 0.284 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.228 2.326 -0.739 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.328 2.592 1.382 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.511 5.998 2.589 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.200 4.891 2.658 1.00 0.00 H new ATOM 270 N SER A 16 -6.703 2.629 -0.882 1.00 0.00 N ATOM 271 CA SER A 16 -7.750 3.511 -1.475 1.00 0.00 C ATOM 272 C SER A 16 -9.134 3.121 -0.967 1.00 0.00 C ATOM 273 O SER A 16 -9.959 3.958 -0.656 1.00 0.00 O ATOM 274 CB SER A 16 -7.651 3.287 -2.985 1.00 0.00 C ATOM 275 OG SER A 16 -8.714 2.442 -3.405 1.00 0.00 O ATOM 0 H SER A 16 -6.175 2.071 -1.553 1.00 0.00 H new ATOM 0 HA SER A 16 -7.602 4.557 -1.205 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.700 4.241 -3.510 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.691 2.835 -3.235 1.00 0.00 H new ATOM 0 HG SER A 16 -8.655 2.298 -4.373 1.00 0.00 H new ATOM 281 N ALA A 17 -9.389 1.854 -0.881 1.00 0.00 N ATOM 282 CA ALA A 17 -10.719 1.387 -0.394 1.00 0.00 C ATOM 283 C ALA A 17 -11.000 1.954 0.999 1.00 0.00 C ATOM 284 O ALA A 17 -11.994 2.616 1.220 1.00 0.00 O ATOM 285 CB ALA A 17 -10.618 -0.137 -0.340 1.00 0.00 C ATOM 0 H ALA A 17 -8.734 1.112 -1.127 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.531 1.716 -1.043 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.563 -0.552 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.400 -0.523 -1.336 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.819 -0.425 0.344 1.00 0.00 H new ATOM 291 N LYS A 18 -10.137 1.697 1.943 1.00 0.00 N ATOM 292 CA LYS A 18 -10.366 2.224 3.319 1.00 0.00 C ATOM 293 C LYS A 18 -10.392 3.753 3.298 1.00 0.00 C ATOM 294 O LYS A 18 -10.879 4.389 4.211 1.00 0.00 O ATOM 295 CB LYS A 18 -9.188 1.711 4.149 1.00 0.00 C ATOM 296 CG LYS A 18 -9.698 0.738 5.214 1.00 0.00 C ATOM 297 CD LYS A 18 -10.479 -0.392 4.541 1.00 0.00 C ATOM 298 CE LYS A 18 -9.597 -1.641 4.446 1.00 0.00 C ATOM 299 NZ LYS A 18 -10.024 -2.329 3.193 1.00 0.00 N ATOM 0 H LYS A 18 -9.286 1.147 1.823 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.320 1.897 3.733 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.464 1.213 3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.672 2.546 4.622 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.860 0.329 5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.336 1.262 5.925 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.381 -0.614 5.111 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.799 -0.084 3.546 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.541 -1.375 4.408 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.733 -2.285 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.615 -3.285 3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.062 -2.396 3.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.694 -1.787 2.369 1.00 0.00 H new ATOM 313 N LYS A 19 -9.883 4.343 2.257 1.00 0.00 N ATOM 314 CA LYS A 19 -9.885 5.833 2.166 1.00 0.00 C ATOM 315 C LYS A 19 -11.214 6.324 1.580 1.00 0.00 C ATOM 316 O LYS A 19 -11.978 7.002 2.237 1.00 0.00 O ATOM 317 CB LYS A 19 -8.723 6.184 1.238 1.00 0.00 C ATOM 318 CG LYS A 19 -7.856 7.264 1.894 1.00 0.00 C ATOM 319 CD LYS A 19 -6.484 6.683 2.236 1.00 0.00 C ATOM 320 CE LYS A 19 -5.463 7.126 1.182 1.00 0.00 C ATOM 321 NZ LYS A 19 -4.555 8.076 1.885 1.00 0.00 N ATOM 0 H LYS A 19 -9.464 3.861 1.462 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.775 6.304 3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.125 5.296 1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.103 6.539 0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.745 8.114 1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.341 7.635 2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.171 7.019 3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.537 5.595 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.910 6.273 0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.955 7.606 0.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.649 8.131 1.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.994 9.019 1.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.388 7.742 2.856 1.00 0.00 H new ATOM 335 N PHE A 20 -11.501 5.985 0.349 1.00 0.00 N ATOM 336 CA PHE A 20 -12.785 6.436 -0.268 1.00 0.00 C ATOM 337 C PHE A 20 -13.909 5.454 0.073 1.00 0.00 C ATOM 338 O PHE A 20 -14.778 5.196 -0.737 1.00 0.00 O ATOM 339 CB PHE A 20 -12.531 6.451 -1.777 1.00 0.00 C ATOM 340 CG PHE A 20 -13.776 6.928 -2.489 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.123 8.284 -2.461 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.587 6.013 -3.175 1.00 0.00 C ATOM 343 CE1 PHE A 20 -15.278 8.726 -3.117 1.00 0.00 C ATOM 344 CE2 PHE A 20 -15.741 6.457 -3.833 1.00 0.00 C ATOM 345 CZ PHE A 20 -16.087 7.813 -3.802 1.00 0.00 C ATOM 0 H PHE A 20 -10.905 5.418 -0.253 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.091 7.416 0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.692 7.106 -2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.261 5.453 -2.122 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.499 8.990 -1.933 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.322 4.966 -3.196 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -15.545 9.772 -3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.364 5.753 -4.364 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.979 8.154 -4.307 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.934 4.892 1.252 1.00 0.00 N TER 358 NH2 A 21