USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 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+ 157:sc= -0.0269 (180deg=-0.731) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0104 X(o=-0.01,f=-0.24) USER MOD Single : A 16 SER OG : rot -30:sc= 0.0748 USER MOD Single : A 18 LYS NZ :NH3+ 138:sc= -0.0789 (180deg=-0.747) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.262 7.005 -6.087 1.00 0.00 N ATOM 2 CA LYS A 1 13.119 6.163 -5.204 1.00 0.00 C ATOM 3 C LYS A 1 12.400 4.857 -4.861 1.00 0.00 C ATOM 4 O LYS A 1 11.563 4.811 -3.982 1.00 0.00 O ATOM 5 CB LYS A 1 13.337 7.002 -3.945 1.00 0.00 C ATOM 6 CG LYS A 1 14.432 6.365 -3.088 1.00 0.00 C ATOM 7 CD LYS A 1 13.820 5.832 -1.790 1.00 0.00 C ATOM 8 CE LYS A 1 14.130 4.339 -1.654 1.00 0.00 C ATOM 9 NZ LYS A 1 15.213 4.260 -0.634 1.00 0.00 N ATOM 0 H1 LYS A 1 12.760 7.889 -6.314 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.056 6.489 -6.966 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.371 7.225 -5.598 1.00 0.00 H new ATOM 0 HA LYS A 1 14.061 5.892 -5.680 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.620 8.019 -4.218 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.410 7.071 -3.376 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.912 5.554 -3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.206 7.099 -2.863 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.222 6.377 -0.936 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.742 5.992 -1.792 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.249 3.780 -1.338 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.452 3.915 -2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.479 3.266 -0.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.041 4.795 -0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.876 4.664 0.263 1.00 0.00 H new ATOM 25 N LEU A 2 12.719 3.794 -5.548 1.00 0.00 N ATOM 26 CA LEU A 2 12.050 2.495 -5.257 1.00 0.00 C ATOM 27 C LEU A 2 10.548 2.606 -5.537 1.00 0.00 C ATOM 28 O LEU A 2 9.875 3.476 -5.021 1.00 0.00 O ATOM 29 CB LEU A 2 12.304 2.248 -3.770 1.00 0.00 C ATOM 30 CG LEU A 2 12.443 0.747 -3.514 1.00 0.00 C ATOM 31 CD1 LEU A 2 13.808 0.460 -2.887 1.00 0.00 C ATOM 32 CD2 LEU A 2 11.337 0.291 -2.558 1.00 0.00 C ATOM 0 H LEU A 2 13.412 3.769 -6.296 1.00 0.00 H new ATOM 0 HA LEU A 2 12.430 1.681 -5.875 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.210 2.766 -3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.483 2.653 -3.179 1.00 0.00 H new ATOM 0 HG LEU A 2 12.357 0.207 -4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 2 13.907 -0.610 -2.705 1.00 0.00 H new ATOM 0 HD12 LEU A 2 14.596 0.787 -3.566 1.00 0.00 H new ATOM 0 HD13 LEU A 2 13.895 0.998 -1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.434 -0.779 -2.374 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.425 0.831 -1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.364 0.496 -3.004 1.00 0.00 H new ATOM 44 N LYS A 3 10.017 1.735 -6.352 1.00 0.00 N ATOM 45 CA LYS A 3 8.558 1.800 -6.660 1.00 0.00 C ATOM 46 C LYS A 3 7.864 0.514 -6.209 1.00 0.00 C ATOM 47 O LYS A 3 7.010 -0.014 -6.893 1.00 0.00 O ATOM 48 CB LYS A 3 8.470 1.949 -8.182 1.00 0.00 C ATOM 49 CG LYS A 3 9.497 2.974 -8.672 1.00 0.00 C ATOM 50 CD LYS A 3 10.417 2.319 -9.704 1.00 0.00 C ATOM 51 CE LYS A 3 9.971 2.722 -11.113 1.00 0.00 C ATOM 52 NZ LYS A 3 9.734 1.436 -11.829 1.00 0.00 N ATOM 0 H LYS A 3 10.527 0.984 -6.817 1.00 0.00 H new ATOM 0 HA LYS A 3 8.069 2.626 -6.143 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.649 0.986 -8.660 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.466 2.264 -8.467 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.989 3.831 -9.114 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.083 3.348 -7.832 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.449 2.628 -9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.387 1.235 -9.598 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.066 3.328 -11.081 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.735 3.317 -11.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.425 1.632 -12.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.615 0.883 -11.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.997 0.894 -11.335 1.00 0.00 H new ATOM 66 N LEU A 4 8.219 0.009 -5.062 1.00 0.00 N ATOM 67 CA LEU A 4 7.574 -1.240 -4.570 1.00 0.00 C ATOM 68 C LEU A 4 6.863 -0.971 -3.245 1.00 0.00 C ATOM 69 O LEU A 4 6.640 -1.867 -2.455 1.00 0.00 O ATOM 70 CB LEU A 4 8.721 -2.228 -4.374 1.00 0.00 C ATOM 71 CG LEU A 4 9.026 -2.922 -5.702 1.00 0.00 C ATOM 72 CD1 LEU A 4 10.483 -2.665 -6.092 1.00 0.00 C ATOM 73 CD2 LEU A 4 8.797 -4.427 -5.551 1.00 0.00 C ATOM 0 H LEU A 4 8.927 0.406 -4.444 1.00 0.00 H new ATOM 0 HA LEU A 4 6.825 -1.623 -5.263 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.607 -1.706 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.454 -2.966 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 4 8.369 -2.528 -6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.699 -3.160 -7.039 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.648 -1.593 -6.198 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.142 -3.059 -5.318 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.014 -4.925 -6.496 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.455 -4.819 -4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.759 -4.611 -5.274 1.00 0.00 H new ATOM 85 N PHE A 5 6.506 0.257 -2.997 1.00 0.00 N ATOM 86 CA PHE A 5 5.808 0.583 -1.722 1.00 0.00 C ATOM 87 C PHE A 5 4.520 -0.224 -1.604 1.00 0.00 C ATOM 88 O PHE A 5 4.053 -0.524 -0.524 1.00 0.00 O ATOM 89 CB PHE A 5 5.495 2.073 -1.811 1.00 0.00 C ATOM 90 CG PHE A 5 5.979 2.761 -0.559 1.00 0.00 C ATOM 91 CD1 PHE A 5 5.947 2.083 0.666 1.00 0.00 C ATOM 92 CD2 PHE A 5 6.455 4.076 -0.620 1.00 0.00 C ATOM 93 CE1 PHE A 5 6.391 2.719 1.830 1.00 0.00 C ATOM 94 CE2 PHE A 5 6.901 4.712 0.545 1.00 0.00 C ATOM 95 CZ PHE A 5 6.868 4.034 1.769 1.00 0.00 C ATOM 0 H PHE A 5 6.667 1.048 -3.620 1.00 0.00 H new ATOM 0 HA PHE A 5 6.415 0.344 -0.849 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.978 2.506 -2.687 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.422 2.224 -1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.579 1.069 0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.478 4.599 -1.564 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.366 2.196 2.775 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.270 5.726 0.499 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.211 4.526 2.667 1.00 0.00 H new ATOM 105 N LYS A 6 3.949 -0.574 -2.712 1.00 0.00 N ATOM 106 CA LYS A 6 2.683 -1.364 -2.684 1.00 0.00 C ATOM 107 C LYS A 6 2.977 -2.813 -2.296 1.00 0.00 C ATOM 108 O LYS A 6 2.122 -3.526 -1.808 1.00 0.00 O ATOM 109 CB LYS A 6 2.121 -1.271 -4.109 1.00 0.00 C ATOM 110 CG LYS A 6 1.190 -2.458 -4.384 1.00 0.00 C ATOM 111 CD LYS A 6 -0.055 -1.976 -5.131 1.00 0.00 C ATOM 112 CE LYS A 6 0.364 -1.267 -6.421 1.00 0.00 C ATOM 113 NZ LYS A 6 0.958 -2.335 -7.273 1.00 0.00 N ATOM 0 H LYS A 6 4.300 -0.350 -3.643 1.00 0.00 H new ATOM 0 HA LYS A 6 1.970 -0.986 -1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.577 -0.335 -4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.938 -1.264 -4.831 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.711 -3.212 -4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.902 -2.931 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.703 -2.821 -5.362 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.630 -1.297 -4.501 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.491 -0.801 -6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.086 -0.476 -6.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.911 -2.049 -8.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.951 -2.483 -7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.427 -3.220 -7.141 1.00 0.00 H new ATOM 127 N LYS A 7 4.178 -3.249 -2.512 1.00 0.00 N ATOM 128 CA LYS A 7 4.539 -4.651 -2.159 1.00 0.00 C ATOM 129 C LYS A 7 4.973 -4.743 -0.690 1.00 0.00 C ATOM 130 O LYS A 7 5.380 -5.786 -0.219 1.00 0.00 O ATOM 131 CB LYS A 7 5.695 -5.006 -3.094 1.00 0.00 C ATOM 132 CG LYS A 7 5.190 -5.950 -4.188 1.00 0.00 C ATOM 133 CD LYS A 7 4.929 -7.332 -3.587 1.00 0.00 C ATOM 134 CE LYS A 7 4.674 -8.340 -4.710 1.00 0.00 C ATOM 135 NZ LYS A 7 5.516 -9.520 -4.365 1.00 0.00 N ATOM 0 H LYS A 7 4.933 -2.697 -2.919 1.00 0.00 H new ATOM 0 HA LYS A 7 3.698 -5.335 -2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.108 -4.101 -3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.500 -5.480 -2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.275 -5.555 -4.630 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.926 -6.023 -4.989 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.784 -7.647 -2.989 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.069 -7.292 -2.918 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.620 -8.610 -4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.950 -7.928 -5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.395 -10.256 -5.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.515 -9.234 -4.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.226 -9.895 -3.439 1.00 0.00 H new ATOM 149 N ILE A 8 4.894 -3.658 0.035 1.00 0.00 N ATOM 150 CA ILE A 8 5.307 -3.687 1.470 1.00 0.00 C ATOM 151 C ILE A 8 4.121 -4.039 2.369 1.00 0.00 C ATOM 152 O ILE A 8 4.286 -4.456 3.498 1.00 0.00 O ATOM 153 CB ILE A 8 5.803 -2.274 1.767 1.00 0.00 C ATOM 154 CG1 ILE A 8 6.978 -1.945 0.843 1.00 0.00 C ATOM 155 CG2 ILE A 8 6.261 -2.189 3.225 1.00 0.00 C ATOM 156 CD1 ILE A 8 7.672 -0.672 1.329 1.00 0.00 C ATOM 0 H ILE A 8 4.562 -2.755 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 8 6.073 -4.440 1.658 1.00 0.00 H new ATOM 0 HB ILE A 8 4.996 -1.561 1.599 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.685 -2.774 0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.624 -1.811 -0.179 1.00 0.00 H new ATOM 0 HG21 ILE A 8 6.615 -1.180 3.437 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.425 -2.426 3.883 1.00 0.00 H new ATOM 0 HG23 ILE A 8 7.069 -2.900 3.395 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.508 -0.439 0.670 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.962 0.155 1.321 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.041 -0.823 2.344 1.00 0.00 H new ATOM 168 N GLY A 9 2.931 -3.879 1.875 1.00 0.00 N ATOM 169 CA GLY A 9 1.733 -4.208 2.698 1.00 0.00 C ATOM 170 C GLY A 9 0.603 -3.227 2.391 1.00 0.00 C ATOM 171 O GLY A 9 -0.546 -3.469 2.701 1.00 0.00 O ATOM 0 H GLY A 9 2.732 -3.534 0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.407 -5.227 2.490 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.986 -4.164 3.757 1.00 0.00 H new ATOM 175 N ILE A 10 0.920 -2.123 1.782 1.00 0.00 N ATOM 176 CA ILE A 10 -0.138 -1.123 1.453 1.00 0.00 C ATOM 177 C ILE A 10 -0.720 -1.413 0.070 1.00 0.00 C ATOM 178 O ILE A 10 -0.959 -0.517 -0.716 1.00 0.00 O ATOM 179 CB ILE A 10 0.571 0.230 1.463 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.352 0.386 2.769 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.465 1.350 1.353 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.851 0.306 2.478 1.00 0.00 C ATOM 0 H ILE A 10 1.865 -1.866 1.496 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.966 -1.150 2.162 1.00 0.00 H new ATOM 0 HB ILE A 10 1.258 0.286 0.619 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.112 1.341 3.237 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.065 -0.395 3.473 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.041 2.316 1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.023 1.240 0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.152 1.294 2.197 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.409 0.417 3.408 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.083 -0.659 2.029 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.131 1.103 1.790 1.00 0.00 H new ATOM 194 N GLY A 11 -0.954 -2.660 -0.232 1.00 0.00 N ATOM 195 CA GLY A 11 -1.525 -3.008 -1.561 1.00 0.00 C ATOM 196 C GLY A 11 -3.047 -2.999 -1.471 1.00 0.00 C ATOM 197 O GLY A 11 -3.743 -2.937 -2.465 1.00 0.00 O ATOM 0 H GLY A 11 -0.774 -3.452 0.385 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.189 -2.294 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.173 -3.991 -1.875 1.00 0.00 H new ATOM 201 N LYS A 12 -3.569 -3.055 -0.280 1.00 0.00 N ATOM 202 CA LYS A 12 -5.045 -3.044 -0.110 1.00 0.00 C ATOM 203 C LYS A 12 -5.560 -1.609 -0.092 1.00 0.00 C ATOM 204 O LYS A 12 -6.678 -1.329 -0.478 1.00 0.00 O ATOM 205 CB LYS A 12 -5.300 -3.721 1.233 1.00 0.00 C ATOM 206 CG LYS A 12 -6.799 -3.706 1.521 1.00 0.00 C ATOM 207 CD LYS A 12 -7.037 -3.379 2.995 1.00 0.00 C ATOM 208 CE LYS A 12 -7.540 -4.629 3.717 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.466 -4.968 4.691 1.00 0.00 N ATOM 0 H LYS A 12 -3.034 -3.108 0.587 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.556 -3.557 -0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.931 -4.746 1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.759 -3.202 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.293 -2.967 0.890 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.235 -4.675 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.113 -3.027 3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.766 -2.574 3.087 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.486 -4.439 4.223 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.711 -5.447 3.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.738 -5.817 5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.579 -5.150 4.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.330 -4.173 5.348 1.00 0.00 H new ATOM 223 N PHE A 13 -4.746 -0.700 0.350 1.00 0.00 N ATOM 224 CA PHE A 13 -5.176 0.726 0.391 1.00 0.00 C ATOM 225 C PHE A 13 -5.262 1.272 -1.027 1.00 0.00 C ATOM 226 O PHE A 13 -6.171 1.997 -1.378 1.00 0.00 O ATOM 227 CB PHE A 13 -4.098 1.454 1.196 1.00 0.00 C ATOM 228 CG PHE A 13 -4.413 1.349 2.669 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.031 0.209 3.387 1.00 0.00 C ATOM 230 CD2 PHE A 13 -5.089 2.390 3.316 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.324 0.111 4.752 1.00 0.00 C ATOM 232 CE2 PHE A 13 -5.382 2.292 4.682 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.000 1.152 5.400 1.00 0.00 C ATOM 0 H PHE A 13 -3.800 -0.879 0.686 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.159 0.854 0.845 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.120 1.019 0.990 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.051 2.501 0.897 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.510 -0.595 2.887 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.385 3.269 2.762 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.029 -0.768 5.306 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.903 3.096 5.182 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.227 1.076 6.453 1.00 0.00 H new ATOM 243 N LEU A 14 -4.329 0.903 -1.845 1.00 0.00 N ATOM 244 CA LEU A 14 -4.349 1.367 -3.259 1.00 0.00 C ATOM 245 C LEU A 14 -5.460 0.629 -4.001 1.00 0.00 C ATOM 246 O LEU A 14 -5.964 1.079 -5.011 1.00 0.00 O ATOM 247 CB LEU A 14 -2.972 1.007 -3.820 1.00 0.00 C ATOM 248 CG LEU A 14 -2.050 2.224 -3.722 1.00 0.00 C ATOM 249 CD1 LEU A 14 -1.495 2.334 -2.300 1.00 0.00 C ATOM 250 CD2 LEU A 14 -0.891 2.068 -4.710 1.00 0.00 C ATOM 0 H LEU A 14 -3.547 0.297 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.541 2.435 -3.360 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.548 0.170 -3.265 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.062 0.688 -4.858 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.614 3.125 -3.962 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.838 3.201 -2.232 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.319 2.446 -1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.932 1.433 -2.059 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.234 2.935 -4.640 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.328 1.166 -4.471 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.285 1.992 -5.724 1.00 0.00 H new ATOM 262 N HIS A 15 -5.856 -0.493 -3.476 1.00 0.00 N ATOM 263 CA HIS A 15 -6.955 -1.280 -4.102 1.00 0.00 C ATOM 264 C HIS A 15 -8.285 -0.710 -3.646 1.00 0.00 C ATOM 265 O HIS A 15 -9.212 -0.541 -4.413 1.00 0.00 O ATOM 266 CB HIS A 15 -6.780 -2.697 -3.563 1.00 0.00 C ATOM 267 CG HIS A 15 -7.342 -3.689 -4.545 1.00 0.00 C ATOM 268 ND1 HIS A 15 -8.630 -3.584 -5.047 1.00 0.00 N ATOM 269 CD2 HIS A 15 -6.807 -4.815 -5.118 1.00 0.00 C ATOM 270 CE1 HIS A 15 -8.825 -4.621 -5.882 1.00 0.00 C ATOM 271 NE2 HIS A 15 -7.745 -5.403 -5.961 1.00 0.00 N ATOM 0 H HIS A 15 -5.462 -0.905 -2.630 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.930 -1.255 -5.191 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.724 -2.902 -3.389 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.286 -2.796 -2.603 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.809 -5.188 -4.942 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.743 -4.799 -6.422 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.632 -6.249 -6.519 1.00 0.00 H new ATOM 279 N SER A 16 -8.364 -0.405 -2.391 1.00 0.00 N ATOM 280 CA SER A 16 -9.616 0.175 -1.835 1.00 0.00 C ATOM 281 C SER A 16 -9.796 1.603 -2.355 1.00 0.00 C ATOM 282 O SER A 16 -10.802 2.241 -2.119 1.00 0.00 O ATOM 283 CB SER A 16 -9.418 0.166 -0.320 1.00 0.00 C ATOM 284 OG SER A 16 -10.601 0.637 0.309 1.00 0.00 O ATOM 0 H SER A 16 -7.610 -0.532 -1.716 1.00 0.00 H new ATOM 0 HA SER A 16 -10.505 -0.385 -2.125 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.187 -0.843 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.572 0.797 -0.048 1.00 0.00 H new ATOM 0 HG SER A 16 -11.054 1.275 -0.281 1.00 0.00 H new ATOM 290 N ALA A 17 -8.825 2.102 -3.071 1.00 0.00 N ATOM 291 CA ALA A 17 -8.928 3.481 -3.622 1.00 0.00 C ATOM 292 C ALA A 17 -9.254 3.415 -5.109 1.00 0.00 C ATOM 293 O ALA A 17 -9.996 4.219 -5.637 1.00 0.00 O ATOM 294 CB ALA A 17 -7.549 4.100 -3.398 1.00 0.00 C ATOM 0 H ALA A 17 -7.961 1.610 -3.298 1.00 0.00 H new ATOM 0 HA ALA A 17 -9.714 4.067 -3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.542 5.121 -3.779 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.323 4.109 -2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.797 3.512 -3.924 1.00 0.00 H new ATOM 300 N LYS A 18 -8.710 2.447 -5.777 1.00 0.00 N ATOM 301 CA LYS A 18 -8.983 2.292 -7.234 1.00 0.00 C ATOM 302 C LYS A 18 -10.332 1.598 -7.434 1.00 0.00 C ATOM 303 O LYS A 18 -10.771 1.374 -8.544 1.00 0.00 O ATOM 304 CB LYS A 18 -7.844 1.419 -7.761 1.00 0.00 C ATOM 305 CG LYS A 18 -7.226 2.077 -8.996 1.00 0.00 C ATOM 306 CD LYS A 18 -6.037 1.244 -9.477 1.00 0.00 C ATOM 307 CE LYS A 18 -4.734 1.915 -9.039 1.00 0.00 C ATOM 308 NZ LYS A 18 -4.504 1.437 -7.646 1.00 0.00 N ATOM 0 H LYS A 18 -8.083 1.748 -5.378 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.031 3.248 -7.755 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.086 1.286 -6.989 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.219 0.427 -8.013 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.970 2.159 -9.788 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.901 3.090 -8.757 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.095 0.236 -9.066 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.062 1.148 -10.562 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.908 1.637 -9.693 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.818 3.001 -9.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.497 1.208 -7.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.777 2.182 -6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.077 0.587 -7.472 1.00 0.00 H new ATOM 322 N LYS A 19 -10.992 1.258 -6.359 1.00 0.00 N ATOM 323 CA LYS A 19 -12.313 0.581 -6.469 1.00 0.00 C ATOM 324 C LYS A 19 -13.321 1.254 -5.533 1.00 0.00 C ATOM 325 O LYS A 19 -14.443 0.811 -5.390 1.00 0.00 O ATOM 326 CB LYS A 19 -12.054 -0.864 -6.035 1.00 0.00 C ATOM 327 CG LYS A 19 -12.618 -1.823 -7.086 1.00 0.00 C ATOM 328 CD LYS A 19 -12.625 -3.247 -6.526 1.00 0.00 C ATOM 329 CE LYS A 19 -13.877 -3.983 -7.010 1.00 0.00 C ATOM 330 NZ LYS A 19 -13.410 -5.357 -7.345 1.00 0.00 N ATOM 0 H LYS A 19 -10.669 1.422 -5.405 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.727 0.633 -7.476 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.984 -1.031 -5.912 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.520 -1.053 -5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.629 -1.524 -7.361 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.015 -1.781 -7.993 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.730 -3.780 -6.848 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.605 -3.220 -5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.646 -4.005 -6.237 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.313 -3.491 -7.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.213 -5.923 -7.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.684 -5.305 -8.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.006 -5.803 -6.497 1.00 0.00 H new ATOM 344 N PHE A 20 -12.925 2.323 -4.893 1.00 0.00 N ATOM 345 CA PHE A 20 -13.855 3.027 -3.966 1.00 0.00 C ATOM 346 C PHE A 20 -13.419 4.486 -3.809 1.00 0.00 C ATOM 347 O PHE A 20 -14.238 5.382 -3.777 1.00 0.00 O ATOM 348 CB PHE A 20 -13.727 2.281 -2.638 1.00 0.00 C ATOM 349 CG PHE A 20 -15.098 2.048 -2.049 1.00 0.00 C ATOM 350 CD1 PHE A 20 -15.822 3.120 -1.515 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.644 0.758 -2.036 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.092 2.903 -0.968 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.915 0.541 -1.488 1.00 0.00 C ATOM 354 CZ PHE A 20 -17.639 1.614 -0.954 1.00 0.00 C ATOM 0 H PHE A 20 -11.997 2.738 -4.973 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.883 3.035 -4.328 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.221 1.328 -2.793 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.116 2.858 -1.944 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.401 4.114 -1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.085 -0.069 -2.448 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.651 3.731 -0.556 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.336 -0.453 -1.477 1.00 0.00 H new ATOM 0 HZ PHE A 20 -18.619 1.448 -0.532 1.00 0.00 H new HETATM 364 N NH2 A 21 -12.146 4.763 -3.718 1.00 0.00 N TER 367 NH2 A 21