USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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 : X 1 LYS N :NH3+ 173:sc= 0 (180deg=-0.0216) USER MOD Single : X 1 LYS NZ :NH3+ 171:sc=-0.00513 (180deg=-0.102) USER MOD Single : X 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 4 LYS NZ :NH3+ 164:sc= -0.0196 (180deg=-0.27) USER MOD Single : X 9 LYS NZ :NH3+ 170:sc= -0.0257 (180deg=-0.165) USER MOD Single : X 15 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0776) USER MOD Single : X 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0279) USER MOD Single : X 22 LYS NZ :NH3+ 138:sc= -1.41 (180deg=-3.92!) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 11.109 5.259 2.790 1.00 0.00 N ATOM 2 CA LYS X 1 11.495 4.437 1.619 1.00 0.00 C ATOM 3 C LYS X 1 12.951 3.999 1.729 1.00 0.00 C ATOM 4 O LYS X 1 13.763 4.282 0.850 1.00 0.00 O ATOM 5 CB LYS X 1 11.269 5.217 0.315 1.00 0.00 C ATOM 6 CG LYS X 1 11.967 6.571 0.266 1.00 0.00 C ATOM 7 CD LYS X 1 11.900 7.189 -1.122 1.00 0.00 C ATOM 8 CE LYS X 1 10.470 7.489 -1.546 1.00 0.00 C ATOM 9 NZ LYS X 1 9.839 8.534 -0.695 1.00 0.00 N ATOM 0 H1 LYS X 1 10.155 5.646 2.643 1.00 0.00 H new ATOM 0 H2 LYS X 1 11.115 4.668 3.646 1.00 0.00 H new ATOM 0 H3 LYS X 1 11.786 6.040 2.904 1.00 0.00 H new ATOM 0 HA LYS X 1 10.866 3.547 1.603 1.00 0.00 H new ATOM 0 HB2 LYS X 1 11.617 4.611 -0.522 1.00 0.00 H new ATOM 0 HB3 LYS X 1 10.198 5.368 0.176 1.00 0.00 H new ATOM 0 HG2 LYS X 1 11.505 7.245 0.987 1.00 0.00 H new ATOM 0 HG3 LYS X 1 13.009 6.454 0.562 1.00 0.00 H new ATOM 0 HD2 LYS X 1 12.483 8.110 -1.137 1.00 0.00 H new ATOM 0 HD3 LYS X 1 12.357 6.511 -1.843 1.00 0.00 H new ATOM 0 HE2 LYS X 1 10.462 7.816 -2.586 1.00 0.00 H new ATOM 0 HE3 LYS X 1 9.878 6.575 -1.495 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 8.927 8.815 -1.109 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 9.683 8.156 0.261 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 10.465 9.363 -0.641 1.00 0.00 H new ATOM 25 N LYS X 2 13.276 3.304 2.812 1.00 0.00 N ATOM 26 CA LYS X 2 14.630 2.818 3.033 1.00 0.00 C ATOM 27 C LYS X 2 15.042 1.868 1.918 1.00 0.00 C ATOM 28 O LYS X 2 14.510 0.761 1.811 1.00 0.00 O ATOM 29 CB LYS X 2 14.720 2.117 4.385 1.00 0.00 C ATOM 30 CG LYS X 2 16.141 1.812 4.821 1.00 0.00 C ATOM 31 CD LYS X 2 16.183 1.277 6.243 1.00 0.00 C ATOM 32 CE LYS X 2 17.613 1.135 6.736 1.00 0.00 C ATOM 33 NZ LYS X 2 17.679 0.689 8.151 1.00 0.00 N ATOM 0 H LYS X 2 12.617 3.064 3.553 1.00 0.00 H new ATOM 0 HA LYS X 2 15.311 3.669 3.031 1.00 0.00 H new ATOM 0 HB2 LYS X 2 14.244 2.742 5.141 1.00 0.00 H new ATOM 0 HB3 LYS X 2 14.156 1.186 4.340 1.00 0.00 H new ATOM 0 HG2 LYS X 2 16.582 1.082 4.143 1.00 0.00 H new ATOM 0 HG3 LYS X 2 16.746 2.716 4.753 1.00 0.00 H new ATOM 0 HD2 LYS X 2 15.633 1.948 6.903 1.00 0.00 H new ATOM 0 HD3 LYS X 2 15.684 0.309 6.285 1.00 0.00 H new ATOM 0 HE2 LYS X 2 18.143 0.420 6.107 1.00 0.00 H new ATOM 0 HE3 LYS X 2 18.127 2.091 6.634 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 18.674 0.606 8.443 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 17.197 1.384 8.757 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 17.212 -0.236 8.246 1.00 0.00 H new ATOM 47 N LEU X 3 15.959 2.336 1.071 1.00 0.00 N ATOM 48 CA LEU X 3 16.438 1.577 -0.086 1.00 0.00 C ATOM 49 C LEU X 3 15.289 1.268 -1.045 1.00 0.00 C ATOM 50 O LEU X 3 15.379 0.358 -1.868 1.00 0.00 O ATOM 51 CB LEU X 3 17.125 0.281 0.361 1.00 0.00 C ATOM 52 CG LEU X 3 18.333 0.470 1.284 1.00 0.00 C ATOM 53 CD1 LEU X 3 18.917 -0.877 1.686 1.00 0.00 C ATOM 54 CD2 LEU X 3 19.390 1.331 0.609 1.00 0.00 C ATOM 0 H LEU X 3 16.392 3.254 1.168 1.00 0.00 H new ATOM 0 HA LEU X 3 17.169 2.190 -0.612 1.00 0.00 H new ATOM 0 HB2 LEU X 3 16.392 -0.343 0.872 1.00 0.00 H new ATOM 0 HB3 LEU X 3 17.447 -0.266 -0.525 1.00 0.00 H new ATOM 0 HG LEU X 3 17.998 0.981 2.187 1.00 0.00 H new ATOM 0 HD11 LEU X 3 19.774 -0.721 2.341 1.00 0.00 H new ATOM 0 HD12 LEU X 3 18.160 -1.460 2.211 1.00 0.00 H new ATOM 0 HD13 LEU X 3 19.236 -1.416 0.794 1.00 0.00 H new ATOM 0 HD21 LEU X 3 20.241 1.455 1.279 1.00 0.00 H new ATOM 0 HD22 LEU X 3 19.720 0.848 -0.311 1.00 0.00 H new ATOM 0 HD23 LEU X 3 18.968 2.308 0.374 1.00 0.00 H new ATOM 66 N LYS X 4 14.213 2.049 -0.926 1.00 0.00 N ATOM 67 CA LYS X 4 12.974 1.836 -1.683 1.00 0.00 C ATOM 68 C LYS X 4 12.371 0.461 -1.403 1.00 0.00 C ATOM 69 O LYS X 4 11.438 0.031 -2.083 1.00 0.00 O ATOM 70 CB LYS X 4 13.186 2.025 -3.192 1.00 0.00 C ATOM 71 CG LYS X 4 13.195 3.483 -3.638 1.00 0.00 C ATOM 72 CD LYS X 4 14.431 4.228 -3.157 1.00 0.00 C ATOM 73 CE LYS X 4 15.688 3.744 -3.863 1.00 0.00 C ATOM 74 NZ LYS X 4 15.664 4.065 -5.315 1.00 0.00 N ATOM 0 H LYS X 4 14.175 2.852 -0.298 1.00 0.00 H new ATOM 0 HA LYS X 4 12.269 2.594 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS X 4 14.131 1.563 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS X 4 12.398 1.496 -3.728 1.00 0.00 H new ATOM 0 HG2 LYS X 4 13.147 3.528 -4.726 1.00 0.00 H new ATOM 0 HG3 LYS X 4 12.303 3.982 -3.259 1.00 0.00 H new ATOM 0 HD2 LYS X 4 14.303 5.296 -3.332 1.00 0.00 H new ATOM 0 HD3 LYS X 4 14.542 4.092 -2.081 1.00 0.00 H new ATOM 0 HE2 LYS X 4 16.563 4.204 -3.403 1.00 0.00 H new ATOM 0 HE3 LYS X 4 15.787 2.667 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 16.623 3.973 -5.707 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 15.025 3.407 -5.805 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 15.328 5.040 -5.450 1.00 0.00 H new ATOM 88 N LEU X 5 12.880 -0.205 -0.376 1.00 0.00 N ATOM 89 CA LEU X 5 12.388 -1.521 -0.001 1.00 0.00 C ATOM 90 C LEU X 5 11.195 -1.356 0.919 1.00 0.00 C ATOM 91 O LEU X 5 10.172 -2.019 0.763 1.00 0.00 O ATOM 92 CB LEU X 5 13.490 -2.338 0.685 1.00 0.00 C ATOM 93 CG LEU X 5 13.114 -3.781 1.039 1.00 0.00 C ATOM 94 CD1 LEU X 5 12.796 -4.582 -0.215 1.00 0.00 C ATOM 95 CD2 LEU X 5 14.235 -4.444 1.823 1.00 0.00 C ATOM 0 H LEU X 5 13.635 0.146 0.213 1.00 0.00 H new ATOM 0 HA LEU X 5 12.085 -2.062 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU X 5 14.364 -2.357 0.033 1.00 0.00 H new ATOM 0 HB3 LEU X 5 13.785 -1.823 1.599 1.00 0.00 H new ATOM 0 HG LEU X 5 12.220 -3.757 1.662 1.00 0.00 H new ATOM 0 HD11 LEU X 5 12.532 -5.603 0.062 1.00 0.00 H new ATOM 0 HD12 LEU X 5 11.959 -4.120 -0.739 1.00 0.00 H new ATOM 0 HD13 LEU X 5 13.669 -4.598 -0.868 1.00 0.00 H new ATOM 0 HD21 LEU X 5 13.952 -5.468 2.067 1.00 0.00 H new ATOM 0 HD22 LEU X 5 15.144 -4.452 1.222 1.00 0.00 H new ATOM 0 HD23 LEU X 5 14.413 -3.888 2.743 1.00 0.00 H new ATOM 107 N ALA X 6 11.328 -0.437 1.865 1.00 0.00 N ATOM 108 CA ALA X 6 10.215 -0.046 2.708 1.00 0.00 C ATOM 109 C ALA X 6 9.380 1.007 1.988 1.00 0.00 C ATOM 110 O ALA X 6 9.095 2.078 2.521 1.00 0.00 O ATOM 111 CB ALA X 6 10.721 0.476 4.045 1.00 0.00 C ATOM 0 H ALA X 6 12.201 0.051 2.066 1.00 0.00 H new ATOM 0 HA ALA X 6 9.587 -0.914 2.907 1.00 0.00 H new ATOM 0 HB1 ALA X 6 9.874 0.766 4.667 1.00 0.00 H new ATOM 0 HB2 ALA X 6 11.291 -0.305 4.549 1.00 0.00 H new ATOM 0 HB3 ALA X 6 11.362 1.342 3.879 1.00 0.00 H new ATOM 117 N LEU X 7 9.034 0.698 0.744 1.00 0.00 N ATOM 118 CA LEU X 7 8.224 1.577 -0.083 1.00 0.00 C ATOM 119 C LEU X 7 7.376 0.753 -1.042 1.00 0.00 C ATOM 120 O LEU X 7 6.154 0.684 -0.911 1.00 0.00 O ATOM 121 CB LEU X 7 9.117 2.539 -0.874 1.00 0.00 C ATOM 122 CG LEU X 7 8.373 3.499 -1.806 1.00 0.00 C ATOM 123 CD1 LEU X 7 7.557 4.498 -1.001 1.00 0.00 C ATOM 124 CD2 LEU X 7 9.345 4.220 -2.728 1.00 0.00 C ATOM 0 H LEU X 7 9.308 -0.169 0.282 1.00 0.00 H new ATOM 0 HA LEU X 7 7.569 2.159 0.565 1.00 0.00 H new ATOM 0 HB2 LEU X 7 9.706 3.126 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU X 7 9.820 1.953 -1.467 1.00 0.00 H new ATOM 0 HG LEU X 7 7.691 2.915 -2.423 1.00 0.00 H new ATOM 0 HD11 LEU X 7 7.035 5.172 -1.680 1.00 0.00 H new ATOM 0 HD12 LEU X 7 6.830 3.965 -0.389 1.00 0.00 H new ATOM 0 HD13 LEU X 7 8.221 5.074 -0.356 1.00 0.00 H new ATOM 0 HD21 LEU X 7 8.793 4.897 -3.381 1.00 0.00 H new ATOM 0 HD22 LEU X 7 10.057 4.791 -2.132 1.00 0.00 H new ATOM 0 HD23 LEU X 7 9.882 3.490 -3.333 1.00 0.00 H new ATOM 136 N ALA X 8 8.039 0.100 -1.988 1.00 0.00 N ATOM 137 CA ALA X 8 7.357 -0.693 -2.998 1.00 0.00 C ATOM 138 C ALA X 8 7.230 -2.141 -2.544 1.00 0.00 C ATOM 139 O ALA X 8 7.387 -3.073 -3.334 1.00 0.00 O ATOM 140 CB ALA X 8 8.099 -0.606 -4.325 1.00 0.00 C ATOM 0 H ALA X 8 9.055 0.106 -2.075 1.00 0.00 H new ATOM 0 HA ALA X 8 6.353 -0.292 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA X 8 7.578 -1.204 -5.073 1.00 0.00 H new ATOM 0 HB2 ALA X 8 8.137 0.433 -4.653 1.00 0.00 H new ATOM 0 HB3 ALA X 8 9.114 -0.984 -4.200 1.00 0.00 H new ATOM 146 N LYS X 9 6.938 -2.320 -1.262 1.00 0.00 N ATOM 147 CA LYS X 9 6.825 -3.647 -0.681 1.00 0.00 C ATOM 148 C LYS X 9 5.438 -4.235 -0.950 1.00 0.00 C ATOM 149 O LYS X 9 4.614 -4.355 -0.045 1.00 0.00 O ATOM 150 CB LYS X 9 7.109 -3.581 0.826 1.00 0.00 C ATOM 151 CG LYS X 9 7.155 -4.939 1.509 1.00 0.00 C ATOM 152 CD LYS X 9 7.479 -4.807 2.989 1.00 0.00 C ATOM 153 CE LYS X 9 7.448 -6.156 3.690 1.00 0.00 C ATOM 154 NZ LYS X 9 8.428 -7.111 3.107 1.00 0.00 N ATOM 0 H LYS X 9 6.775 -1.558 -0.604 1.00 0.00 H new ATOM 0 HA LYS X 9 7.562 -4.302 -1.146 1.00 0.00 H new ATOM 0 HB2 LYS X 9 8.061 -3.075 0.984 1.00 0.00 H new ATOM 0 HB3 LYS X 9 6.341 -2.972 1.303 1.00 0.00 H new ATOM 0 HG2 LYS X 9 6.195 -5.441 1.389 1.00 0.00 H new ATOM 0 HG3 LYS X 9 7.905 -5.565 1.026 1.00 0.00 H new ATOM 0 HD2 LYS X 9 8.465 -4.357 3.108 1.00 0.00 H new ATOM 0 HD3 LYS X 9 6.763 -4.134 3.461 1.00 0.00 H new ATOM 0 HE2 LYS X 9 7.663 -6.019 4.750 1.00 0.00 H new ATOM 0 HE3 LYS X 9 6.445 -6.578 3.620 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 8.496 -7.953 3.714 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 8.114 -7.394 2.157 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 9.360 -6.655 3.042 1.00 0.00 H new ATOM 168 N LEU X 10 5.192 -4.576 -2.219 1.00 0.00 N ATOM 169 CA LEU X 10 3.931 -5.194 -2.649 1.00 0.00 C ATOM 170 C LEU X 10 2.743 -4.246 -2.473 1.00 0.00 C ATOM 171 O LEU X 10 1.595 -4.682 -2.388 1.00 0.00 O ATOM 172 CB LEU X 10 3.669 -6.514 -1.905 1.00 0.00 C ATOM 173 CG LEU X 10 4.478 -7.732 -2.379 1.00 0.00 C ATOM 174 CD1 LEU X 10 5.971 -7.545 -2.140 1.00 0.00 C ATOM 175 CD2 LEU X 10 3.989 -8.990 -1.681 1.00 0.00 C ATOM 0 H LEU X 10 5.859 -4.432 -2.977 1.00 0.00 H new ATOM 0 HA LEU X 10 4.036 -5.411 -3.712 1.00 0.00 H new ATOM 0 HB2 LEU X 10 3.875 -6.357 -0.846 1.00 0.00 H new ATOM 0 HB3 LEU X 10 2.609 -6.752 -1.992 1.00 0.00 H new ATOM 0 HG LEU X 10 4.325 -7.833 -3.453 1.00 0.00 H new ATOM 0 HD11 LEU X 10 6.508 -8.427 -2.488 1.00 0.00 H new ATOM 0 HD12 LEU X 10 6.320 -6.668 -2.686 1.00 0.00 H new ATOM 0 HD13 LEU X 10 6.154 -7.406 -1.075 1.00 0.00 H new ATOM 0 HD21 LEU X 10 4.570 -9.846 -2.025 1.00 0.00 H new ATOM 0 HD22 LEU X 10 4.110 -8.879 -0.603 1.00 0.00 H new ATOM 0 HD23 LEU X 10 2.936 -9.149 -1.913 1.00 0.00 H new ATOM 187 N ALA X 11 3.048 -2.946 -2.427 1.00 0.00 N ATOM 188 CA ALA X 11 2.045 -1.887 -2.281 1.00 0.00 C ATOM 189 C ALA X 11 1.120 -2.123 -1.081 1.00 0.00 C ATOM 190 O ALA X 11 -0.089 -2.287 -1.242 1.00 0.00 O ATOM 191 CB ALA X 11 1.235 -1.756 -3.561 1.00 0.00 C ATOM 0 H ALA X 11 4.004 -2.596 -2.490 1.00 0.00 H new ATOM 0 HA ALA X 11 2.578 -0.955 -2.094 1.00 0.00 H new ATOM 0 HB1 ALA X 11 0.493 -0.967 -3.443 1.00 0.00 H new ATOM 0 HB2 ALA X 11 1.900 -1.508 -4.388 1.00 0.00 H new ATOM 0 HB3 ALA X 11 0.731 -2.700 -3.771 1.00 0.00 H new ATOM 197 N PRO X 12 1.668 -2.096 0.151 1.00 0.00 N ATOM 198 CA PRO X 12 0.893 -2.408 1.357 1.00 0.00 C ATOM 199 C PRO X 12 -0.161 -1.345 1.666 1.00 0.00 C ATOM 200 O PRO X 12 -1.231 -1.648 2.197 1.00 0.00 O ATOM 201 CB PRO X 12 1.951 -2.450 2.464 1.00 0.00 C ATOM 202 CG PRO X 12 3.068 -1.602 1.965 1.00 0.00 C ATOM 203 CD PRO X 12 3.068 -1.743 0.467 1.00 0.00 C ATOM 0 HA PRO X 12 0.334 -3.338 1.249 1.00 0.00 H new ATOM 0 HB2 PRO X 12 1.554 -2.066 3.404 1.00 0.00 H new ATOM 0 HB3 PRO X 12 2.284 -3.471 2.652 1.00 0.00 H new ATOM 0 HG2 PRO X 12 2.927 -0.562 2.258 1.00 0.00 H new ATOM 0 HG3 PRO X 12 4.020 -1.925 2.386 1.00 0.00 H new ATOM 0 HD2 PRO X 12 3.368 -0.817 -0.023 1.00 0.00 H new ATOM 0 HD3 PRO X 12 3.761 -2.517 0.137 1.00 0.00 H new ATOM 211 N LEU X 13 0.143 -0.102 1.318 1.00 0.00 N ATOM 212 CA LEU X 13 -0.758 1.010 1.587 1.00 0.00 C ATOM 213 C LEU X 13 -1.903 1.036 0.578 1.00 0.00 C ATOM 214 O LEU X 13 -2.949 1.635 0.828 1.00 0.00 O ATOM 215 CB LEU X 13 -0.007 2.354 1.561 1.00 0.00 C ATOM 216 CG LEU X 13 0.543 2.799 0.196 1.00 0.00 C ATOM 217 CD1 LEU X 13 0.919 4.270 0.235 1.00 0.00 C ATOM 218 CD2 LEU X 13 1.752 1.969 -0.207 1.00 0.00 C ATOM 0 H LEU X 13 1.009 0.162 0.848 1.00 0.00 H new ATOM 0 HA LEU X 13 -1.170 0.864 2.585 1.00 0.00 H new ATOM 0 HB2 LEU X 13 -0.679 3.129 1.928 1.00 0.00 H new ATOM 0 HB3 LEU X 13 0.825 2.295 2.263 1.00 0.00 H new ATOM 0 HG LEU X 13 -0.241 2.646 -0.546 1.00 0.00 H new ATOM 0 HD11 LEU X 13 1.307 4.572 -0.738 1.00 0.00 H new ATOM 0 HD12 LEU X 13 0.038 4.865 0.475 1.00 0.00 H new ATOM 0 HD13 LEU X 13 1.683 4.430 0.996 1.00 0.00 H new ATOM 0 HD21 LEU X 13 2.119 2.307 -1.176 1.00 0.00 H new ATOM 0 HD22 LEU X 13 2.538 2.085 0.539 1.00 0.00 H new ATOM 0 HD23 LEU X 13 1.467 0.919 -0.273 1.00 0.00 H new ATOM 230 N TRP X 14 -1.704 0.366 -0.552 1.00 0.00 N ATOM 231 CA TRP X 14 -2.701 0.345 -1.613 1.00 0.00 C ATOM 232 C TRP X 14 -3.869 -0.552 -1.218 1.00 0.00 C ATOM 233 O TRP X 14 -5.013 -0.314 -1.616 1.00 0.00 O ATOM 234 CB TRP X 14 -2.070 -0.127 -2.927 1.00 0.00 C ATOM 235 CG TRP X 14 -2.983 -0.008 -4.109 1.00 0.00 C ATOM 236 CD1 TRP X 14 -3.574 1.132 -4.575 1.00 0.00 C ATOM 237 CD2 TRP X 14 -3.403 -1.064 -4.983 1.00 0.00 C ATOM 238 NE1 TRP X 14 -4.338 0.850 -5.680 1.00 0.00 N ATOM 239 CE2 TRP X 14 -4.248 -0.491 -5.952 1.00 0.00 C ATOM 240 CE3 TRP X 14 -3.144 -2.435 -5.044 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -4.839 -1.242 -6.964 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -3.732 -3.181 -6.049 1.00 0.00 C ATOM 243 CH2 TRP X 14 -4.571 -2.582 -6.997 1.00 0.00 C ATOM 0 H TRP X 14 -0.860 -0.170 -0.756 1.00 0.00 H new ATOM 0 HA TRP X 14 -3.080 1.356 -1.762 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.167 0.454 -3.116 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.763 -1.167 -2.819 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -3.457 2.113 -4.138 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -4.884 1.528 -6.212 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.496 -2.904 -4.319 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -5.486 -0.783 -7.697 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -3.541 -4.243 -6.104 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -5.015 -3.191 -7.770 1.00 0.00 H new ATOM 254 N LYS X 15 -3.575 -1.573 -0.419 1.00 0.00 N ATOM 255 CA LYS X 15 -4.607 -2.446 0.125 1.00 0.00 C ATOM 256 C LYS X 15 -5.654 -1.624 0.867 1.00 0.00 C ATOM 257 O LYS X 15 -6.839 -1.653 0.536 1.00 0.00 O ATOM 258 CB LYS X 15 -3.993 -3.472 1.077 1.00 0.00 C ATOM 259 CG LYS X 15 -3.152 -4.533 0.389 1.00 0.00 C ATOM 260 CD LYS X 15 -2.473 -5.453 1.398 1.00 0.00 C ATOM 261 CE LYS X 15 -3.474 -6.151 2.313 1.00 0.00 C ATOM 262 NZ LYS X 15 -4.434 -6.989 1.550 1.00 0.00 N ATOM 0 H LYS X 15 -2.626 -1.816 -0.134 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.083 -2.971 -0.703 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -3.374 -2.950 1.806 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -4.794 -3.962 1.631 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -3.783 -5.123 -0.276 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.396 -4.053 -0.232 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -1.887 -6.202 0.866 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -1.775 -4.873 2.002 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -2.938 -6.774 3.029 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -4.022 -5.404 2.888 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -5.031 -7.524 2.213 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -5.034 -6.379 0.959 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -3.910 -7.652 0.943 1.00 0.00 H new ATOM 276 N ALA X 16 -5.201 -0.862 1.850 1.00 0.00 N ATOM 277 CA ALA X 16 -6.088 -0.017 2.632 1.00 0.00 C ATOM 278 C ALA X 16 -6.219 1.357 1.990 1.00 0.00 C ATOM 279 O ALA X 16 -6.243 2.385 2.668 1.00 0.00 O ATOM 280 CB ALA X 16 -5.583 0.092 4.061 1.00 0.00 C ATOM 0 H ALA X 16 -4.220 -0.812 2.126 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.079 -0.471 2.654 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.256 0.727 4.637 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.547 -0.900 4.511 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.584 0.527 4.062 1.00 0.00 H new ATOM 286 N LEU X 17 -6.286 1.364 0.672 1.00 0.00 N ATOM 287 CA LEU X 17 -6.497 2.586 -0.078 1.00 0.00 C ATOM 288 C LEU X 17 -7.723 2.439 -0.962 1.00 0.00 C ATOM 289 O LEU X 17 -8.667 3.211 -0.865 1.00 0.00 O ATOM 290 CB LEU X 17 -5.269 2.909 -0.930 1.00 0.00 C ATOM 291 CG LEU X 17 -5.369 4.181 -1.774 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.528 5.403 -0.885 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.145 4.325 -2.660 1.00 0.00 C ATOM 0 H LEU X 17 -6.196 0.528 0.095 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.656 3.406 0.622 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.405 2.998 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.078 2.067 -1.595 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.251 4.103 -2.410 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.597 6.297 -1.505 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.435 5.304 -0.289 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.666 5.486 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.231 5.235 -3.254 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.251 4.380 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.073 3.463 -3.324 1.00 0.00 H new ATOM 305 N ALA X 18 -7.717 1.415 -1.802 1.00 0.00 N ATOM 306 CA ALA X 18 -8.793 1.222 -2.762 1.00 0.00 C ATOM 307 C ALA X 18 -9.877 0.303 -2.216 1.00 0.00 C ATOM 308 O ALA X 18 -10.905 0.086 -2.863 1.00 0.00 O ATOM 309 CB ALA X 18 -8.238 0.677 -4.070 1.00 0.00 C ATOM 0 H ALA X 18 -6.983 0.708 -1.839 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.252 2.193 -2.948 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -9.053 0.537 -4.781 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.516 1.382 -4.481 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -7.748 -0.279 -3.887 1.00 0.00 H new ATOM 315 N LEU X 19 -9.659 -0.230 -1.024 1.00 0.00 N ATOM 316 CA LEU X 19 -10.641 -1.104 -0.410 1.00 0.00 C ATOM 317 C LEU X 19 -11.603 -0.304 0.457 1.00 0.00 C ATOM 318 O LEU X 19 -12.810 -0.291 0.219 1.00 0.00 O ATOM 319 CB LEU X 19 -9.948 -2.177 0.430 1.00 0.00 C ATOM 320 CG LEU X 19 -10.883 -3.180 1.106 1.00 0.00 C ATOM 321 CD1 LEU X 19 -11.634 -4.000 0.067 1.00 0.00 C ATOM 322 CD2 LEU X 19 -10.104 -4.088 2.042 1.00 0.00 C ATOM 0 H LEU X 19 -8.818 -0.074 -0.468 1.00 0.00 H new ATOM 0 HA LEU X 19 -11.209 -1.590 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -9.255 -2.724 -0.209 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -9.352 -1.685 1.199 1.00 0.00 H new ATOM 0 HG LEU X 19 -11.613 -2.624 1.695 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -12.294 -4.708 0.569 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -12.226 -3.336 -0.562 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -10.921 -4.545 -0.551 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -10.786 -4.795 2.514 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -9.350 -4.634 1.475 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.616 -3.487 2.809 1.00 0.00 H new ATOM 334 N LYS X 20 -11.051 0.408 1.428 1.00 0.00 N ATOM 335 CA LYS X 20 -11.867 1.048 2.456 1.00 0.00 C ATOM 336 C LYS X 20 -12.247 2.473 2.074 1.00 0.00 C ATOM 337 O LYS X 20 -12.941 3.159 2.819 1.00 0.00 O ATOM 338 CB LYS X 20 -11.142 1.024 3.804 1.00 0.00 C ATOM 339 CG LYS X 20 -10.921 -0.381 4.348 1.00 0.00 C ATOM 340 CD LYS X 20 -12.239 -1.107 4.557 1.00 0.00 C ATOM 341 CE LYS X 20 -12.032 -2.553 4.979 1.00 0.00 C ATOM 342 NZ LYS X 20 -11.347 -2.668 6.294 1.00 0.00 N ATOM 0 H LYS X 20 -10.047 0.558 1.528 1.00 0.00 H new ATOM 0 HA LYS X 20 -12.793 0.479 2.544 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -10.177 1.520 3.698 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -11.719 1.599 4.528 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -10.298 -0.947 3.656 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -10.380 -0.326 5.293 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -12.823 -0.587 5.317 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -12.819 -1.078 3.635 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -12.998 -3.055 5.031 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -11.444 -3.069 4.220 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -11.305 -3.668 6.577 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -10.382 -2.289 6.217 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -11.875 -2.128 7.009 1.00 0.00 H new ATOM 356 N LEU X 21 -11.787 2.916 0.915 1.00 0.00 N ATOM 357 CA LEU X 21 -12.200 4.208 0.387 1.00 0.00 C ATOM 358 C LEU X 21 -13.276 3.995 -0.672 1.00 0.00 C ATOM 359 O LEU X 21 -13.652 4.910 -1.404 1.00 0.00 O ATOM 360 CB LEU X 21 -11.000 4.962 -0.197 1.00 0.00 C ATOM 361 CG LEU X 21 -11.262 6.414 -0.607 1.00 0.00 C ATOM 362 CD1 LEU X 21 -11.654 7.247 0.603 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.034 7.004 -1.285 1.00 0.00 C ATOM 0 H LEU X 21 -11.131 2.404 0.324 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.609 4.815 1.195 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.195 4.951 0.538 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -10.642 4.417 -1.070 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.089 6.428 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -11.836 8.276 0.293 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -12.560 6.837 1.049 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -10.847 7.227 1.336 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.237 8.036 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.190 6.977 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -9.795 6.422 -2.175 1.00 0.00 H new ATOM 375 N LYS X 22 -13.764 2.765 -0.750 1.00 0.00 N ATOM 376 CA LYS X 22 -14.835 2.415 -1.670 1.00 0.00 C ATOM 377 C LYS X 22 -15.991 1.799 -0.896 1.00 0.00 C ATOM 378 O LYS X 22 -17.129 2.260 -0.980 1.00 0.00 O ATOM 379 CB LYS X 22 -14.329 1.439 -2.737 1.00 0.00 C ATOM 380 CG LYS X 22 -15.363 1.108 -3.802 1.00 0.00 C ATOM 381 CD LYS X 22 -14.830 0.129 -4.844 1.00 0.00 C ATOM 382 CE LYS X 22 -13.859 0.779 -5.827 1.00 0.00 C ATOM 383 NZ LYS X 22 -12.545 1.114 -5.211 1.00 0.00 N ATOM 0 H LYS X 22 -13.431 1.987 -0.181 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.181 3.319 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.448 1.865 -3.218 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -14.012 0.516 -2.252 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -16.247 0.683 -3.327 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -15.678 2.027 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -14.329 -0.696 -4.338 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -15.667 -0.298 -5.396 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -13.698 0.106 -6.669 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -14.309 1.688 -6.227 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -11.780 0.867 -5.870 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -12.508 2.132 -5.003 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -12.428 0.576 -4.328 1.00 0.00 H new ATOM 397 N LYS X 23 -15.685 0.756 -0.135 1.00 0.00 N ATOM 398 CA LYS X 23 -16.671 0.106 0.707 1.00 0.00 C ATOM 399 C LYS X 23 -16.092 -0.146 2.088 1.00 0.00 C ATOM 400 O LYS X 23 -14.911 0.110 2.328 1.00 0.00 O ATOM 401 CB LYS X 23 -17.134 -1.222 0.098 1.00 0.00 C ATOM 402 CG LYS X 23 -17.839 -1.080 -1.241 1.00 0.00 C ATOM 403 CD LYS X 23 -18.408 -2.410 -1.709 1.00 0.00 C ATOM 404 CE LYS X 23 -19.477 -2.923 -0.757 1.00 0.00 C ATOM 405 NZ LYS X 23 -20.028 -4.234 -1.187 1.00 0.00 N ATOM 0 H LYS X 23 -14.754 0.343 -0.086 1.00 0.00 H new ATOM 0 HA LYS X 23 -17.533 0.769 0.785 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -16.269 -1.873 -0.027 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -17.806 -1.716 0.800 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -18.642 -0.348 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -17.139 -0.700 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -18.832 -2.295 -2.707 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -17.605 -3.144 -1.786 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -19.055 -3.019 0.243 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -20.285 -2.194 -0.694 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -20.753 -4.545 -0.509 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -20.455 -4.139 -2.131 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -19.263 -4.937 -1.223 1.00 0.00 H new ATOM 419 N ALA X 24 -16.922 -0.650 2.986 1.00 0.00 N ATOM 420 CA ALA X 24 -16.490 -0.967 4.335 1.00 0.00 C ATOM 421 C ALA X 24 -17.420 -2.001 4.951 1.00 0.00 C ATOM 422 O ALA X 24 -17.102 -3.206 4.872 1.00 0.00 O ATOM 423 CB ALA X 24 -16.438 0.288 5.191 1.00 0.00 C ATOM 424 OXT ALA X 24 -18.477 -1.612 5.485 1.00 0.00 O ATOM 0 H ALA X 24 -17.905 -0.849 2.802 1.00 0.00 H new ATOM 0 HA ALA X 24 -15.485 -1.386 4.290 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -16.112 0.028 6.198 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -15.736 0.998 4.754 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -17.429 0.739 5.236 1.00 0.00 H new TER 430 ALA X 24