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+ -138:sc= 0.0311 (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+ 150:sc=-0.00888 (180deg=-0.474) 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 K(o=0,f=-0.56) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -18.436 -4.064 -4.829 1.00 0.00 N ATOM 2 CA LYS A 1 -17.128 -4.657 -5.231 1.00 0.00 C ATOM 3 C LYS A 1 -15.983 -3.922 -4.533 1.00 0.00 C ATOM 4 O LYS A 1 -16.193 -2.951 -3.833 1.00 0.00 O ATOM 5 CB LYS A 1 -17.051 -4.456 -6.745 1.00 0.00 C ATOM 6 CG LYS A 1 -16.302 -5.628 -7.380 1.00 0.00 C ATOM 7 CD LYS A 1 -16.990 -6.022 -8.688 1.00 0.00 C ATOM 8 CE LYS A 1 -15.941 -6.512 -9.689 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.665 -7.929 -9.309 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.124 -4.825 -4.659 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.312 -3.508 -3.959 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.785 -3.445 -5.589 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.047 -5.709 -4.956 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.055 -4.383 -7.164 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.542 -3.520 -6.972 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.265 -5.351 -7.571 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.284 -6.476 -6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -17.725 -6.805 -8.503 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.530 -5.169 -9.099 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.312 -6.444 -10.712 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.035 -5.907 -9.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.954 -8.329 -9.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.306 -7.963 -8.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.543 -8.483 -9.375 1.00 0.00 H new ATOM 25 N LEU A 2 -14.774 -4.375 -4.713 1.00 0.00 N ATOM 26 CA LEU A 2 -13.625 -3.695 -4.054 1.00 0.00 C ATOM 27 C LEU A 2 -13.434 -2.293 -4.639 1.00 0.00 C ATOM 28 O LEU A 2 -13.142 -2.131 -5.808 1.00 0.00 O ATOM 29 CB LEU A 2 -12.410 -4.572 -4.357 1.00 0.00 C ATOM 30 CG LEU A 2 -11.395 -4.438 -3.221 1.00 0.00 C ATOM 31 CD1 LEU A 2 -10.440 -5.632 -3.241 1.00 0.00 C ATOM 32 CD2 LEU A 2 -10.596 -3.146 -3.405 1.00 0.00 C ATOM 0 H LEU A 2 -14.532 -5.184 -5.286 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.780 -3.575 -2.982 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.716 -5.612 -4.466 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.957 -4.272 -5.302 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.921 -4.412 -2.267 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.718 -5.534 -2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.007 -6.554 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.913 -5.661 -4.195 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.872 -3.048 -2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.072 -3.175 -4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.275 -2.293 -3.390 1.00 0.00 H new ATOM 44 N LYS A 3 -13.593 -1.281 -3.834 1.00 0.00 N ATOM 45 CA LYS A 3 -13.418 0.111 -4.338 1.00 0.00 C ATOM 46 C LYS A 3 -12.468 0.880 -3.420 1.00 0.00 C ATOM 47 O LYS A 3 -12.517 2.090 -3.330 1.00 0.00 O ATOM 48 CB LYS A 3 -14.817 0.726 -4.301 1.00 0.00 C ATOM 49 CG LYS A 3 -15.571 0.351 -5.577 1.00 0.00 C ATOM 50 CD LYS A 3 -16.961 0.988 -5.554 1.00 0.00 C ATOM 51 CE LYS A 3 -16.830 2.491 -5.296 1.00 0.00 C ATOM 52 NZ LYS A 3 -17.767 3.133 -6.261 1.00 0.00 N ATOM 0 H LYS A 3 -13.837 -1.357 -2.847 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.990 0.141 -5.340 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -15.360 0.369 -3.426 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.747 1.810 -4.212 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -15.018 0.691 -6.452 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.657 -0.733 -5.656 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -17.468 0.814 -6.503 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -17.571 0.527 -4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -17.092 2.739 -4.267 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.807 2.831 -5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -17.732 4.166 -6.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.489 2.885 -7.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -18.735 2.796 -6.082 1.00 0.00 H new ATOM 66 N LEU A 4 -11.605 0.183 -2.734 1.00 0.00 N ATOM 67 CA LEU A 4 -10.653 0.870 -1.817 1.00 0.00 C ATOM 68 C LEU A 4 -9.351 1.200 -2.548 1.00 0.00 C ATOM 69 O LEU A 4 -8.277 1.129 -1.985 1.00 0.00 O ATOM 70 CB LEU A 4 -10.400 -0.131 -0.693 1.00 0.00 C ATOM 71 CG LEU A 4 -11.292 0.215 0.496 1.00 0.00 C ATOM 72 CD1 LEU A 4 -12.750 -0.085 0.144 1.00 0.00 C ATOM 73 CD2 LEU A 4 -10.874 -0.624 1.706 1.00 0.00 C ATOM 0 H LEU A 4 -11.518 -0.833 -2.769 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.049 1.814 -1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.609 -1.144 -1.038 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.352 -0.106 -0.396 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.188 1.273 0.734 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.387 0.162 0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.046 0.512 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.857 -1.143 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.510 -0.378 2.556 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.979 -1.683 1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.835 -0.409 1.956 1.00 0.00 H new ATOM 85 N PHE A 5 -9.438 1.564 -3.796 1.00 0.00 N ATOM 86 CA PHE A 5 -8.200 1.902 -4.555 1.00 0.00 C ATOM 87 C PHE A 5 -7.480 3.059 -3.872 1.00 0.00 C ATOM 88 O PHE A 5 -6.279 3.215 -3.977 1.00 0.00 O ATOM 89 CB PHE A 5 -8.679 2.310 -5.947 1.00 0.00 C ATOM 90 CG PHE A 5 -8.263 1.259 -6.945 1.00 0.00 C ATOM 91 CD1 PHE A 5 -6.996 1.318 -7.535 1.00 0.00 C ATOM 92 CD2 PHE A 5 -9.145 0.225 -7.278 1.00 0.00 C ATOM 93 CE1 PHE A 5 -6.610 0.341 -8.460 1.00 0.00 C ATOM 94 CE2 PHE A 5 -8.759 -0.752 -8.203 1.00 0.00 C ATOM 95 CZ PHE A 5 -7.491 -0.694 -8.794 1.00 0.00 C ATOM 0 H PHE A 5 -10.308 1.642 -4.323 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.500 1.068 -4.603 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.763 2.424 -5.952 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.256 3.276 -6.221 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.316 2.117 -7.277 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -10.123 0.181 -6.822 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.632 0.386 -8.916 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.439 -1.550 -8.461 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.193 -1.448 -9.508 1.00 0.00 H new ATOM 105 N LYS A 6 -8.214 3.860 -3.167 1.00 0.00 N ATOM 106 CA LYS A 6 -7.603 5.012 -2.454 1.00 0.00 C ATOM 107 C LYS A 6 -7.076 4.547 -1.099 1.00 0.00 C ATOM 108 O LYS A 6 -6.180 5.134 -0.525 1.00 0.00 O ATOM 109 CB LYS A 6 -8.751 6.012 -2.292 1.00 0.00 C ATOM 110 CG LYS A 6 -8.360 7.113 -1.305 1.00 0.00 C ATOM 111 CD LYS A 6 -9.532 7.387 -0.360 1.00 0.00 C ATOM 112 CE LYS A 6 -9.987 8.841 -0.514 1.00 0.00 C ATOM 113 NZ LYS A 6 -10.525 8.932 -1.901 1.00 0.00 N ATOM 0 H LYS A 6 -9.223 3.768 -3.051 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.760 5.453 -2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.999 6.451 -3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.644 5.497 -1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.482 6.811 -0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.093 8.022 -1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.358 6.711 -0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.233 7.196 0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.749 9.096 0.222 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.157 9.532 -0.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.275 9.652 -1.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.760 9.197 -2.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.917 8.011 -2.183 1.00 0.00 H new ATOM 127 N LYS A 7 -7.631 3.487 -0.595 1.00 0.00 N ATOM 128 CA LYS A 7 -7.181 2.949 0.721 1.00 0.00 C ATOM 129 C LYS A 7 -5.992 2.013 0.530 1.00 0.00 C ATOM 130 O LYS A 7 -4.979 2.119 1.192 1.00 0.00 O ATOM 131 CB LYS A 7 -8.387 2.181 1.267 1.00 0.00 C ATOM 132 CG LYS A 7 -7.960 1.348 2.479 1.00 0.00 C ATOM 133 CD LYS A 7 -9.002 1.496 3.590 1.00 0.00 C ATOM 134 CE LYS A 7 -8.455 0.895 4.890 1.00 0.00 C ATOM 135 NZ LYS A 7 -9.622 0.228 5.541 1.00 0.00 N ATOM 0 H LYS A 7 -8.384 2.962 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.857 3.737 1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.176 2.877 1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.798 1.532 0.494 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.860 0.300 2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.984 1.677 2.835 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.244 2.548 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.926 0.993 3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.657 0.181 4.687 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.035 1.668 5.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.319 -0.205 6.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.363 0.932 5.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.997 -0.509 4.910 1.00 0.00 H new ATOM 149 N ILE A 8 -6.125 1.094 -0.372 1.00 0.00 N ATOM 150 CA ILE A 8 -5.026 0.120 -0.635 1.00 0.00 C ATOM 151 C ILE A 8 -3.975 0.735 -1.558 1.00 0.00 C ATOM 152 O ILE A 8 -2.958 0.136 -1.847 1.00 0.00 O ATOM 153 CB ILE A 8 -5.715 -1.059 -1.317 1.00 0.00 C ATOM 154 CG1 ILE A 8 -6.855 -1.561 -0.429 1.00 0.00 C ATOM 155 CG2 ILE A 8 -4.709 -2.190 -1.539 1.00 0.00 C ATOM 156 CD1 ILE A 8 -7.501 -2.790 -1.071 1.00 0.00 C ATOM 0 H ILE A 8 -6.956 0.969 -0.950 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.505 -0.175 0.276 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.112 -0.737 -2.280 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.475 -1.813 0.561 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.598 -0.775 -0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.206 -3.029 -2.026 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.895 -1.834 -2.171 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.308 -2.514 -0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.313 -3.147 -0.438 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.896 -2.523 -2.051 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.755 -3.577 -1.182 1.00 0.00 H new ATOM 168 N GLY A 9 -4.212 1.928 -2.021 1.00 0.00 N ATOM 169 CA GLY A 9 -3.226 2.586 -2.924 1.00 0.00 C ATOM 170 C GLY A 9 -1.836 2.522 -2.296 1.00 0.00 C ATOM 171 O GLY A 9 -0.830 2.619 -2.971 1.00 0.00 O ATOM 0 H GLY A 9 -5.046 2.478 -1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.221 2.092 -3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.511 3.624 -3.096 1.00 0.00 H new ATOM 175 N ILE A 10 -1.775 2.350 -1.008 1.00 0.00 N ATOM 176 CA ILE A 10 -0.452 2.267 -0.327 1.00 0.00 C ATOM 177 C ILE A 10 0.192 0.909 -0.605 1.00 0.00 C ATOM 178 O ILE A 10 1.343 0.678 -0.293 1.00 0.00 O ATOM 179 CB ILE A 10 -0.760 2.419 1.163 1.00 0.00 C ATOM 180 CG1 ILE A 10 -1.418 3.781 1.413 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.537 2.315 1.969 1.00 0.00 C ATOM 182 CD1 ILE A 10 -0.361 4.889 1.376 1.00 0.00 C ATOM 0 H ILE A 10 -2.585 2.263 -0.394 1.00 0.00 H new ATOM 0 HA ILE A 10 0.243 3.030 -0.676 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.441 1.627 1.476 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.181 3.970 0.658 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.921 3.779 2.380 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.315 2.424 3.031 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.998 1.343 1.792 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.222 3.104 1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.838 5.853 1.555 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.386 4.705 2.148 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.122 4.899 0.399 1.00 0.00 H new ATOM 194 N GLY A 11 -0.545 0.009 -1.192 1.00 0.00 N ATOM 195 CA GLY A 11 0.019 -1.335 -1.494 1.00 0.00 C ATOM 196 C GLY A 11 1.022 -1.217 -2.636 1.00 0.00 C ATOM 197 O GLY A 11 1.893 -2.047 -2.806 1.00 0.00 O ATOM 0 H GLY A 11 -1.515 0.146 -1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.505 -1.745 -0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.780 -2.024 -1.767 1.00 0.00 H new ATOM 201 N LYS A 12 0.904 -0.186 -3.417 1.00 0.00 N ATOM 202 CA LYS A 12 1.847 0.004 -4.556 1.00 0.00 C ATOM 203 C LYS A 12 3.109 0.721 -4.088 1.00 0.00 C ATOM 204 O LYS A 12 4.215 0.350 -4.427 1.00 0.00 O ATOM 205 CB LYS A 12 1.082 0.857 -5.569 1.00 0.00 C ATOM 206 CG LYS A 12 0.414 -0.055 -6.601 1.00 0.00 C ATOM 207 CD LYS A 12 -1.078 -0.183 -6.285 1.00 0.00 C ATOM 208 CE LYS A 12 -1.805 -0.795 -7.485 1.00 0.00 C ATOM 209 NZ LYS A 12 -3.231 -0.885 -7.064 1.00 0.00 N ATOM 0 H LYS A 12 0.193 0.539 -3.318 1.00 0.00 H new ATOM 0 HA LYS A 12 2.168 -0.944 -4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.330 1.460 -5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.762 1.549 -6.065 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.550 0.352 -7.603 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.884 -1.038 -6.590 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.221 -0.807 -5.403 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.497 0.796 -6.054 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.694 -0.173 -8.373 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.403 -1.778 -7.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.795 -1.296 -7.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.306 -1.488 -6.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.588 0.066 -6.842 1.00 0.00 H new ATOM 223 N PHE A 13 2.946 1.741 -3.309 1.00 0.00 N ATOM 224 CA PHE A 13 4.129 2.495 -2.803 1.00 0.00 C ATOM 225 C PHE A 13 5.024 1.565 -1.997 1.00 0.00 C ATOM 226 O PHE A 13 6.234 1.678 -2.002 1.00 0.00 O ATOM 227 CB PHE A 13 3.552 3.590 -1.910 1.00 0.00 C ATOM 228 CG PHE A 13 4.254 4.897 -2.193 1.00 0.00 C ATOM 229 CD1 PHE A 13 5.633 5.011 -1.978 1.00 0.00 C ATOM 230 CD2 PHE A 13 3.526 5.994 -2.667 1.00 0.00 C ATOM 231 CE1 PHE A 13 6.284 6.224 -2.238 1.00 0.00 C ATOM 232 CE2 PHE A 13 4.177 7.207 -2.926 1.00 0.00 C ATOM 233 CZ PHE A 13 5.555 7.321 -2.711 1.00 0.00 C ATOM 0 H PHE A 13 2.042 2.093 -2.995 1.00 0.00 H new ATOM 0 HA PHE A 13 4.735 2.910 -3.609 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.482 3.694 -2.090 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.674 3.320 -0.861 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.194 4.164 -1.612 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.463 5.905 -2.833 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.348 6.312 -2.074 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.615 8.054 -3.292 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.056 8.257 -2.910 1.00 0.00 H new ATOM 243 N LEU A 14 4.427 0.645 -1.313 1.00 0.00 N ATOM 244 CA LEU A 14 5.219 -0.318 -0.498 1.00 0.00 C ATOM 245 C LEU A 14 5.977 -1.268 -1.421 1.00 0.00 C ATOM 246 O LEU A 14 6.991 -1.836 -1.062 1.00 0.00 O ATOM 247 CB LEU A 14 4.185 -1.074 0.337 1.00 0.00 C ATOM 248 CG LEU A 14 4.896 -1.962 1.361 1.00 0.00 C ATOM 249 CD1 LEU A 14 5.540 -3.151 0.646 1.00 0.00 C ATOM 250 CD2 LEU A 14 5.980 -1.153 2.077 1.00 0.00 C ATOM 0 H LEU A 14 3.416 0.512 -1.278 1.00 0.00 H new ATOM 0 HA LEU A 14 5.960 0.172 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.529 -0.368 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.555 -1.683 -0.311 1.00 0.00 H new ATOM 0 HG LEU A 14 4.171 -2.323 2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.046 -3.783 1.375 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.770 -3.730 0.136 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.264 -2.788 -0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.485 -1.787 2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.704 -0.790 1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.524 -0.305 2.588 1.00 0.00 H new ATOM 262 N HIS A 15 5.494 -1.430 -2.616 1.00 0.00 N ATOM 263 CA HIS A 15 6.172 -2.324 -3.583 1.00 0.00 C ATOM 264 C HIS A 15 7.317 -1.574 -4.247 1.00 0.00 C ATOM 265 O HIS A 15 8.364 -2.122 -4.530 1.00 0.00 O ATOM 266 CB HIS A 15 5.089 -2.671 -4.596 1.00 0.00 C ATOM 267 CG HIS A 15 5.238 -4.107 -5.017 1.00 0.00 C ATOM 268 ND1 HIS A 15 6.324 -4.550 -5.754 1.00 0.00 N ATOM 269 CD2 HIS A 15 4.452 -5.213 -4.804 1.00 0.00 C ATOM 270 CE1 HIS A 15 6.165 -5.871 -5.957 1.00 0.00 C ATOM 271 NE2 HIS A 15 5.040 -6.325 -5.399 1.00 0.00 N ATOM 0 H HIS A 15 4.650 -0.976 -2.966 1.00 0.00 H new ATOM 0 HA HIS A 15 6.599 -3.215 -3.123 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.103 -2.509 -4.160 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.165 -2.017 -5.464 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.520 -5.219 -4.258 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.862 -6.488 -6.504 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.687 -7.282 -5.407 1.00 0.00 H new ATOM 279 N SER A 16 7.118 -0.317 -4.481 1.00 0.00 N ATOM 280 CA SER A 16 8.185 0.507 -5.115 1.00 0.00 C ATOM 281 C SER A 16 9.397 0.582 -4.185 1.00 0.00 C ATOM 282 O SER A 16 10.483 0.962 -4.581 1.00 0.00 O ATOM 283 CB SER A 16 7.558 1.887 -5.313 1.00 0.00 C ATOM 284 OG SER A 16 8.526 2.890 -5.031 1.00 0.00 O ATOM 0 H SER A 16 6.258 0.185 -4.261 1.00 0.00 H new ATOM 0 HA SER A 16 8.534 0.090 -6.060 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.197 1.991 -6.336 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.695 2.004 -4.657 1.00 0.00 H new ATOM 0 HG SER A 16 8.126 3.776 -5.159 1.00 0.00 H new ATOM 290 N ALA A 17 9.216 0.203 -2.953 1.00 0.00 N ATOM 291 CA ALA A 17 10.350 0.230 -1.988 1.00 0.00 C ATOM 292 C ALA A 17 10.974 -1.160 -1.893 1.00 0.00 C ATOM 293 O ALA A 17 12.075 -1.332 -1.408 1.00 0.00 O ATOM 294 CB ALA A 17 9.735 0.640 -0.650 1.00 0.00 C ATOM 0 H ALA A 17 8.329 -0.126 -2.570 1.00 0.00 H new ATOM 0 HA ALA A 17 11.138 0.919 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.514 0.681 0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.272 1.622 -0.748 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.980 -0.090 -0.358 1.00 0.00 H new ATOM 300 N LYS A 18 10.277 -2.150 -2.370 1.00 0.00 N ATOM 301 CA LYS A 18 10.822 -3.536 -2.332 1.00 0.00 C ATOM 302 C LYS A 18 11.700 -3.780 -3.561 1.00 0.00 C ATOM 303 O LYS A 18 12.326 -4.812 -3.695 1.00 0.00 O ATOM 304 CB LYS A 18 9.598 -4.450 -2.356 1.00 0.00 C ATOM 305 CG LYS A 18 8.881 -4.381 -1.007 1.00 0.00 C ATOM 306 CD LYS A 18 7.864 -5.520 -0.910 1.00 0.00 C ATOM 307 CE LYS A 18 8.598 -6.849 -0.714 1.00 0.00 C ATOM 308 NZ LYS A 18 7.574 -7.772 -0.149 1.00 0.00 N ATOM 0 H LYS A 18 9.350 -2.060 -2.786 1.00 0.00 H new ATOM 0 HA LYS A 18 11.440 -3.716 -1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.921 -4.148 -3.155 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.901 -5.476 -2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.604 -4.455 -0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.378 -3.420 -0.899 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.183 -5.343 -0.078 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.258 -5.558 -1.815 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.992 -7.226 -1.658 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.445 -6.737 -0.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.001 -8.706 0.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.222 -7.390 0.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.783 -7.865 -0.818 1.00 0.00 H new ATOM 322 N LYS A 19 11.744 -2.837 -4.462 1.00 0.00 N ATOM 323 CA LYS A 19 12.576 -3.013 -5.688 1.00 0.00 C ATOM 324 C LYS A 19 13.645 -1.925 -5.773 1.00 0.00 C ATOM 325 O LYS A 19 14.595 -2.030 -6.523 1.00 0.00 O ATOM 326 CB LYS A 19 11.598 -2.892 -6.857 1.00 0.00 C ATOM 327 CG LYS A 19 10.966 -4.255 -7.140 1.00 0.00 C ATOM 328 CD LYS A 19 10.352 -4.252 -8.542 1.00 0.00 C ATOM 329 CE LYS A 19 8.830 -4.358 -8.433 1.00 0.00 C ATOM 330 NZ LYS A 19 8.305 -3.198 -9.207 1.00 0.00 N ATOM 0 H LYS A 19 11.240 -1.952 -4.403 1.00 0.00 H new ATOM 0 HA LYS A 19 13.099 -3.969 -5.690 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.823 -2.162 -6.622 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.118 -2.530 -7.744 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.719 -5.040 -7.063 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.200 -4.474 -6.396 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.627 -3.338 -9.069 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.744 -5.086 -9.124 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.470 -5.301 -8.843 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.505 -4.318 -7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.265 -3.203 -9.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.659 -2.314 -8.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.624 -3.266 -10.194 1.00 0.00 H new ATOM 344 N PHE A 20 13.501 -0.884 -5.009 1.00 0.00 N ATOM 345 CA PHE A 20 14.513 0.208 -5.044 1.00 0.00 C ATOM 346 C PHE A 20 14.560 0.920 -3.692 1.00 0.00 C ATOM 347 O PHE A 20 15.612 1.312 -3.228 1.00 0.00 O ATOM 348 CB PHE A 20 14.035 1.161 -6.141 1.00 0.00 C ATOM 349 CG PHE A 20 15.186 1.482 -7.066 1.00 0.00 C ATOM 350 CD1 PHE A 20 15.538 0.587 -8.085 1.00 0.00 C ATOM 351 CD2 PHE A 20 15.903 2.675 -6.905 1.00 0.00 C ATOM 352 CE1 PHE A 20 16.606 0.885 -8.940 1.00 0.00 C ATOM 353 CE2 PHE A 20 16.970 2.972 -7.760 1.00 0.00 C ATOM 354 CZ PHE A 20 17.322 2.077 -8.778 1.00 0.00 C ATOM 0 H PHE A 20 12.727 -0.739 -4.361 1.00 0.00 H new ATOM 0 HA PHE A 20 15.518 -0.164 -5.243 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.219 0.706 -6.703 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.645 2.077 -5.697 1.00 0.00 H new ATOM 0 HD1 PHE A 20 14.986 -0.332 -8.211 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.632 3.366 -6.120 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.878 0.195 -9.725 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.522 3.892 -7.635 1.00 0.00 H new ATOM 0 HZ PHE A 20 18.146 2.306 -9.438 1.00 0.00 H new HETATM 364 N NH2 A 21 13.450 1.093 -3.030 1.00 0.00 N TER 367 NH2 A 21