USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=2 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+ 150:sc= 0 (180deg=-0.0212) 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+ 180:sc= -0.0559 (180deg=-0.0559) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.159 X(o=-0.16,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.567 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 -20.985 0.314 -3.710 1.00 0.00 N ATOM 2 CA LYS A 1 -20.904 -1.168 -3.576 1.00 0.00 C ATOM 3 C LYS A 1 -19.467 -1.592 -3.261 1.00 0.00 C ATOM 4 O LYS A 1 -18.677 -1.843 -4.149 1.00 0.00 O ATOM 5 CB LYS A 1 -21.336 -1.714 -4.938 1.00 0.00 C ATOM 6 CG LYS A 1 -21.809 -3.160 -4.779 1.00 0.00 C ATOM 7 CD LYS A 1 -22.957 -3.212 -3.769 1.00 0.00 C ATOM 8 CE LYS A 1 -23.702 -4.542 -3.908 1.00 0.00 C ATOM 9 NZ LYS A 1 -24.687 -4.326 -5.007 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.965 0.590 -3.924 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.686 0.760 -2.819 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.361 0.628 -4.481 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.532 -1.544 -2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.137 -1.101 -5.350 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.505 -1.667 -5.641 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -22.138 -3.554 -5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -20.985 -3.789 -4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -22.569 -3.105 -2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.641 -2.381 -3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -23.016 -5.354 -4.148 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -24.203 -4.812 -2.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -24.860 -5.225 -5.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -25.580 -3.972 -4.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -24.309 -3.630 -5.680 1.00 0.00 H new ATOM 25 N LEU A 2 -19.121 -1.673 -2.005 1.00 0.00 N ATOM 26 CA LEU A 2 -17.733 -2.080 -1.640 1.00 0.00 C ATOM 27 C LEU A 2 -16.723 -1.081 -2.216 1.00 0.00 C ATOM 28 O LEU A 2 -16.665 -0.866 -3.410 1.00 0.00 O ATOM 29 CB LEU A 2 -17.549 -3.458 -2.281 1.00 0.00 C ATOM 30 CG LEU A 2 -17.133 -4.470 -1.212 1.00 0.00 C ATOM 31 CD1 LEU A 2 -17.971 -5.742 -1.359 1.00 0.00 C ATOM 32 CD2 LEU A 2 -15.652 -4.811 -1.388 1.00 0.00 C ATOM 0 H LEU A 2 -19.738 -1.476 -1.217 1.00 0.00 H new ATOM 0 HA LEU A 2 -17.576 -2.105 -0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -18.477 -3.776 -2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.792 -3.408 -3.063 1.00 0.00 H new ATOM 0 HG LEU A 2 -17.295 -4.043 -0.222 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -17.675 -6.463 -0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -19.026 -5.499 -1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -17.810 -6.172 -2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.352 -5.532 -0.628 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.492 -5.239 -2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.055 -3.905 -1.284 1.00 0.00 H new ATOM 44 N LYS A 3 -15.930 -0.463 -1.380 1.00 0.00 N ATOM 45 CA LYS A 3 -14.934 0.522 -1.896 1.00 0.00 C ATOM 46 C LYS A 3 -13.595 0.383 -1.161 1.00 0.00 C ATOM 47 O LYS A 3 -12.980 1.362 -0.788 1.00 0.00 O ATOM 48 CB LYS A 3 -15.554 1.894 -1.621 1.00 0.00 C ATOM 49 CG LYS A 3 -15.806 2.620 -2.946 1.00 0.00 C ATOM 50 CD LYS A 3 -15.183 4.017 -2.891 1.00 0.00 C ATOM 51 CE LYS A 3 -13.659 3.897 -2.934 1.00 0.00 C ATOM 52 NZ LYS A 3 -13.163 5.302 -2.966 1.00 0.00 N ATOM 0 H LYS A 3 -15.928 -0.596 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 3 -14.724 0.368 -2.954 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -16.490 1.778 -1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.889 2.485 -0.992 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -15.377 2.052 -3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -16.877 2.695 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.535 4.617 -3.730 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.493 4.529 -1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.280 3.364 -2.062 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -13.331 3.342 -3.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.123 5.303 -2.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.534 5.782 -3.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.485 5.803 -2.113 1.00 0.00 H new ATOM 66 N LEU A 4 -13.131 -0.820 -0.960 1.00 0.00 N ATOM 67 CA LEU A 4 -11.824 -1.007 -0.262 1.00 0.00 C ATOM 68 C LEU A 4 -10.678 -0.862 -1.262 1.00 0.00 C ATOM 69 O LEU A 4 -9.529 -1.102 -0.948 1.00 0.00 O ATOM 70 CB LEU A 4 -11.873 -2.427 0.304 1.00 0.00 C ATOM 71 CG LEU A 4 -10.973 -2.522 1.537 1.00 0.00 C ATOM 72 CD1 LEU A 4 -11.822 -2.375 2.801 1.00 0.00 C ATOM 73 CD2 LEU A 4 -10.273 -3.883 1.551 1.00 0.00 C ATOM 0 H LEU A 4 -13.598 -1.680 -1.247 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.660 -0.268 0.522 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.898 -2.688 0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.547 -3.142 -0.452 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.227 -1.728 1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.181 -2.443 3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.324 -1.408 2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.567 -3.170 2.833 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.631 -3.953 2.429 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.020 -4.676 1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.669 -3.991 0.650 1.00 0.00 H new ATOM 85 N PHE A 5 -10.985 -0.459 -2.461 1.00 0.00 N ATOM 86 CA PHE A 5 -9.920 -0.281 -3.483 1.00 0.00 C ATOM 87 C PHE A 5 -8.983 0.840 -3.051 1.00 0.00 C ATOM 88 O PHE A 5 -7.845 0.925 -3.469 1.00 0.00 O ATOM 89 CB PHE A 5 -10.670 0.115 -4.750 1.00 0.00 C ATOM 90 CG PHE A 5 -10.841 -1.091 -5.640 1.00 0.00 C ATOM 91 CD1 PHE A 5 -9.757 -1.941 -5.888 1.00 0.00 C ATOM 92 CD2 PHE A 5 -12.088 -1.360 -6.217 1.00 0.00 C ATOM 93 CE1 PHE A 5 -9.920 -3.061 -6.714 1.00 0.00 C ATOM 94 CE2 PHE A 5 -12.251 -2.478 -7.043 1.00 0.00 C ATOM 95 CZ PHE A 5 -11.168 -3.329 -7.291 1.00 0.00 C ATOM 0 H PHE A 5 -11.930 -0.245 -2.778 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.314 -1.176 -3.626 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.645 0.529 -4.492 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.122 0.894 -5.279 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.795 -1.734 -5.443 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.924 -0.704 -6.025 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -9.084 -3.717 -6.906 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.213 -2.684 -7.489 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.294 -4.192 -7.927 1.00 0.00 H new ATOM 105 N LYS A 6 -9.474 1.704 -2.220 1.00 0.00 N ATOM 106 CA LYS A 6 -8.651 2.849 -1.736 1.00 0.00 C ATOM 107 C LYS A 6 -7.621 2.381 -0.708 1.00 0.00 C ATOM 108 O LYS A 6 -6.644 3.052 -0.442 1.00 0.00 O ATOM 109 CB LYS A 6 -9.653 3.807 -1.094 1.00 0.00 C ATOM 110 CG LYS A 6 -8.922 5.059 -0.609 1.00 0.00 C ATOM 111 CD LYS A 6 -9.463 5.467 0.763 1.00 0.00 C ATOM 112 CE LYS A 6 -8.627 4.804 1.861 1.00 0.00 C ATOM 113 NZ LYS A 6 -8.265 5.910 2.791 1.00 0.00 N ATOM 0 H LYS A 6 -10.423 1.670 -1.847 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.090 3.319 -2.543 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.425 4.079 -1.814 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.155 3.319 -0.258 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.851 4.866 -0.547 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.059 5.872 -1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.430 6.551 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.507 5.169 0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.194 4.027 2.374 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.737 4.329 1.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.690 5.533 3.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.720 6.632 2.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.131 6.339 3.175 1.00 0.00 H new ATOM 127 N LYS A 7 -7.834 1.238 -0.129 1.00 0.00 N ATOM 128 CA LYS A 7 -6.865 0.727 0.887 1.00 0.00 C ATOM 129 C LYS A 7 -5.678 0.041 0.201 1.00 0.00 C ATOM 130 O LYS A 7 -4.902 -0.650 0.831 1.00 0.00 O ATOM 131 CB LYS A 7 -7.660 -0.275 1.726 1.00 0.00 C ATOM 132 CG LYS A 7 -8.178 0.418 2.988 1.00 0.00 C ATOM 133 CD LYS A 7 -8.681 -0.631 3.983 1.00 0.00 C ATOM 134 CE LYS A 7 -9.257 0.074 5.215 1.00 0.00 C ATOM 135 NZ LYS A 7 -10.577 -0.576 5.451 1.00 0.00 N ATOM 0 H LYS A 7 -8.634 0.632 -0.311 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.450 1.529 1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.494 -0.671 1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.029 -1.122 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.384 1.011 3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.984 1.106 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.444 -1.255 3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.865 -1.291 4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.601 -0.041 6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.370 1.144 5.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.033 -0.145 6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.183 -0.445 4.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.438 -1.592 5.621 1.00 0.00 H new ATOM 149 N ILE A 8 -5.527 0.225 -1.083 1.00 0.00 N ATOM 150 CA ILE A 8 -4.388 -0.418 -1.802 1.00 0.00 C ATOM 151 C ILE A 8 -3.358 0.633 -2.219 1.00 0.00 C ATOM 152 O ILE A 8 -2.306 0.317 -2.739 1.00 0.00 O ATOM 153 CB ILE A 8 -5.017 -1.064 -3.033 1.00 0.00 C ATOM 154 CG1 ILE A 8 -6.258 -1.853 -2.604 1.00 0.00 C ATOM 155 CG2 ILE A 8 -4.003 -2.004 -3.692 1.00 0.00 C ATOM 156 CD1 ILE A 8 -6.798 -2.654 -3.790 1.00 0.00 C ATOM 0 H ILE A 8 -6.143 0.793 -1.666 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.864 -1.143 -1.178 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.305 -0.295 -3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.007 -2.525 -1.783 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.024 -1.171 -2.235 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.453 -2.465 -4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.121 -1.437 -3.991 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.712 -2.780 -2.984 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.681 -3.213 -3.480 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.066 -1.973 -4.598 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.033 -3.348 -4.139 1.00 0.00 H new ATOM 168 N GLY A 9 -3.656 1.881 -2.000 1.00 0.00 N ATOM 169 CA GLY A 9 -2.699 2.955 -2.388 1.00 0.00 C ATOM 170 C GLY A 9 -1.397 2.792 -1.609 1.00 0.00 C ATOM 171 O GLY A 9 -0.338 3.190 -2.052 1.00 0.00 O ATOM 0 H GLY A 9 -4.521 2.206 -1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.501 2.909 -3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.135 3.934 -2.186 1.00 0.00 H new ATOM 175 N ILE A 10 -1.472 2.209 -0.451 1.00 0.00 N ATOM 176 CA ILE A 10 -0.246 2.013 0.373 1.00 0.00 C ATOM 177 C ILE A 10 0.533 0.784 -0.103 1.00 0.00 C ATOM 178 O ILE A 10 1.524 0.402 0.486 1.00 0.00 O ATOM 179 CB ILE A 10 -0.768 1.798 1.791 1.00 0.00 C ATOM 180 CG1 ILE A 10 -1.581 3.025 2.217 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.406 1.589 2.749 1.00 0.00 C ATOM 182 CD1 ILE A 10 -0.649 4.217 2.466 1.00 0.00 C ATOM 0 H ILE A 10 -2.334 1.856 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 10 0.438 2.859 0.305 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.404 0.913 1.818 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.306 3.276 1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.146 2.800 3.122 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.028 1.436 3.760 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.977 0.714 2.439 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.051 2.468 2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.238 5.083 2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.059 3.966 3.256 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.104 4.450 1.551 1.00 0.00 H new ATOM 194 N GLY A 11 0.094 0.160 -1.161 1.00 0.00 N ATOM 195 CA GLY A 11 0.813 -1.045 -1.663 1.00 0.00 C ATOM 196 C GLY A 11 2.201 -0.645 -2.161 1.00 0.00 C ATOM 197 O GLY A 11 3.057 -1.477 -2.386 1.00 0.00 O ATOM 0 H GLY A 11 -0.729 0.431 -1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.901 -1.786 -0.868 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.246 -1.509 -2.470 1.00 0.00 H new ATOM 201 N LYS A 12 2.428 0.625 -2.334 1.00 0.00 N ATOM 202 CA LYS A 12 3.758 1.087 -2.817 1.00 0.00 C ATOM 203 C LYS A 12 4.725 1.240 -1.646 1.00 0.00 C ATOM 204 O LYS A 12 5.927 1.150 -1.800 1.00 0.00 O ATOM 205 CB LYS A 12 3.494 2.440 -3.474 1.00 0.00 C ATOM 206 CG LYS A 12 4.820 3.051 -3.922 1.00 0.00 C ATOM 207 CD LYS A 12 4.743 4.575 -3.820 1.00 0.00 C ATOM 208 CE LYS A 12 4.458 5.163 -5.204 1.00 0.00 C ATOM 209 NZ LYS A 12 3.914 6.524 -4.941 1.00 0.00 N ATOM 0 H LYS A 12 1.748 1.366 -2.161 1.00 0.00 H new ATOM 0 HA LYS A 12 4.212 0.379 -3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.829 2.318 -4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.992 3.106 -2.772 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.633 2.675 -3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.040 2.756 -4.948 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.958 4.865 -3.121 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.680 4.972 -3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.365 5.210 -5.807 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.742 4.551 -5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.694 6.991 -5.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.047 6.447 -4.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.620 7.086 -4.424 1.00 0.00 H new ATOM 223 N PHE A 13 4.208 1.466 -0.479 1.00 0.00 N ATOM 224 CA PHE A 13 5.093 1.620 0.709 1.00 0.00 C ATOM 225 C PHE A 13 5.734 0.282 1.040 1.00 0.00 C ATOM 226 O PHE A 13 6.877 0.203 1.446 1.00 0.00 O ATOM 227 CB PHE A 13 4.177 2.072 1.842 1.00 0.00 C ATOM 228 CG PHE A 13 4.844 3.187 2.609 1.00 0.00 C ATOM 229 CD1 PHE A 13 5.866 2.893 3.520 1.00 0.00 C ATOM 230 CD2 PHE A 13 4.443 4.512 2.410 1.00 0.00 C ATOM 231 CE1 PHE A 13 6.486 3.926 4.233 1.00 0.00 C ATOM 232 CE2 PHE A 13 5.063 5.545 3.124 1.00 0.00 C ATOM 233 CZ PHE A 13 6.084 5.252 4.035 1.00 0.00 C ATOM 0 H PHE A 13 3.209 1.552 -0.291 1.00 0.00 H new ATOM 0 HA PHE A 13 5.898 2.335 0.539 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.223 2.412 1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.962 1.235 2.507 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.176 1.870 3.673 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.656 4.738 1.706 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.274 3.700 4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.753 6.568 2.971 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.562 6.049 4.585 1.00 0.00 H new ATOM 243 N LEU A 14 5.003 -0.767 0.853 1.00 0.00 N ATOM 244 CA LEU A 14 5.552 -2.120 1.134 1.00 0.00 C ATOM 245 C LEU A 14 6.677 -2.412 0.147 1.00 0.00 C ATOM 246 O LEU A 14 7.642 -3.087 0.451 1.00 0.00 O ATOM 247 CB LEU A 14 4.373 -3.074 0.932 1.00 0.00 C ATOM 248 CG LEU A 14 3.962 -3.685 2.275 1.00 0.00 C ATOM 249 CD1 LEU A 14 4.974 -4.757 2.681 1.00 0.00 C ATOM 250 CD2 LEU A 14 3.921 -2.592 3.349 1.00 0.00 C ATOM 0 H LEU A 14 4.041 -0.752 0.515 1.00 0.00 H new ATOM 0 HA LEU A 14 5.968 -2.218 2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.531 -2.538 0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.648 -3.863 0.232 1.00 0.00 H new ATOM 0 HG LEU A 14 2.974 -4.134 2.177 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.681 -5.191 3.637 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.001 -5.538 1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.962 -4.307 2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.628 -3.030 4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.908 -2.139 3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.198 -1.828 3.063 1.00 0.00 H new ATOM 262 N HIS A 15 6.559 -1.876 -1.028 1.00 0.00 N ATOM 263 CA HIS A 15 7.607 -2.074 -2.061 1.00 0.00 C ATOM 264 C HIS A 15 8.708 -1.045 -1.864 1.00 0.00 C ATOM 265 O HIS A 15 9.884 -1.347 -1.882 1.00 0.00 O ATOM 266 CB HIS A 15 6.892 -1.835 -3.385 1.00 0.00 C ATOM 267 CG HIS A 15 7.619 -2.552 -4.484 1.00 0.00 C ATOM 268 ND1 HIS A 15 8.284 -1.870 -5.485 1.00 0.00 N ATOM 269 CD2 HIS A 15 7.798 -3.887 -4.753 1.00 0.00 C ATOM 270 CE1 HIS A 15 8.830 -2.785 -6.307 1.00 0.00 C ATOM 271 NE2 HIS A 15 8.563 -4.032 -5.906 1.00 0.00 N ATOM 0 H HIS A 15 5.770 -1.300 -1.323 1.00 0.00 H new ATOM 0 HA HIS A 15 8.067 -3.061 -2.016 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.863 -2.190 -3.324 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.849 -0.767 -3.599 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.405 -4.700 -4.160 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.413 -2.542 -7.183 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.857 -4.902 -6.350 1.00 0.00 H new ATOM 279 N SER A 16 8.315 0.172 -1.668 1.00 0.00 N ATOM 280 CA SER A 16 9.308 1.264 -1.456 1.00 0.00 C ATOM 281 C SER A 16 10.433 0.782 -0.546 1.00 0.00 C ATOM 282 O SER A 16 11.586 0.734 -0.926 1.00 0.00 O ATOM 283 CB SER A 16 8.519 2.395 -0.793 1.00 0.00 C ATOM 284 OG SER A 16 9.145 2.759 0.431 1.00 0.00 O ATOM 0 H SER A 16 7.339 0.468 -1.644 1.00 0.00 H new ATOM 0 HA SER A 16 9.773 1.588 -2.387 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.470 3.257 -1.459 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.493 2.077 -0.608 1.00 0.00 H new ATOM 0 HG SER A 16 8.640 3.485 0.854 1.00 0.00 H new ATOM 290 N ALA A 17 10.098 0.427 0.653 1.00 0.00 N ATOM 291 CA ALA A 17 11.134 -0.059 1.608 1.00 0.00 C ATOM 292 C ALA A 17 11.680 -1.408 1.144 1.00 0.00 C ATOM 293 O ALA A 17 12.678 -1.892 1.640 1.00 0.00 O ATOM 294 CB ALA A 17 10.414 -0.195 2.951 1.00 0.00 C ATOM 0 H ALA A 17 9.147 0.450 1.021 1.00 0.00 H new ATOM 0 HA ALA A 17 11.984 0.620 1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.116 -0.550 3.706 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.018 0.775 3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.595 -0.907 2.854 1.00 0.00 H new ATOM 300 N LYS A 18 11.036 -2.013 0.188 1.00 0.00 N ATOM 301 CA LYS A 18 11.521 -3.329 -0.321 1.00 0.00 C ATOM 302 C LYS A 18 12.650 -3.114 -1.325 1.00 0.00 C ATOM 303 O LYS A 18 13.530 -3.937 -1.480 1.00 0.00 O ATOM 304 CB LYS A 18 10.310 -3.971 -0.998 1.00 0.00 C ATOM 305 CG LYS A 18 10.516 -5.485 -1.077 1.00 0.00 C ATOM 306 CD LYS A 18 9.205 -6.197 -0.737 1.00 0.00 C ATOM 307 CE LYS A 18 8.157 -5.875 -1.804 1.00 0.00 C ATOM 308 NZ LYS A 18 7.347 -7.119 -1.938 1.00 0.00 N ATOM 0 H LYS A 18 10.195 -1.655 -0.265 1.00 0.00 H new ATOM 0 HA LYS A 18 11.916 -3.961 0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.403 -3.745 -0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.177 -3.558 -1.998 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.846 -5.766 -2.077 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.300 -5.793 -0.385 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.367 -7.274 -0.684 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.850 -5.880 0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.536 -5.030 -1.505 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.627 -5.606 -2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.606 -6.975 -2.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.963 -7.904 -2.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.906 -7.346 -1.024 1.00 0.00 H new ATOM 322 N LYS A 19 12.629 -2.006 -1.998 1.00 0.00 N ATOM 323 CA LYS A 19 13.698 -1.707 -2.994 1.00 0.00 C ATOM 324 C LYS A 19 14.547 -0.532 -2.506 1.00 0.00 C ATOM 325 O LYS A 19 15.409 -0.041 -3.207 1.00 0.00 O ATOM 326 CB LYS A 19 12.960 -1.335 -4.281 1.00 0.00 C ATOM 327 CG LYS A 19 13.797 -1.764 -5.488 1.00 0.00 C ATOM 328 CD LYS A 19 13.039 -2.827 -6.286 1.00 0.00 C ATOM 329 CE LYS A 19 13.686 -2.993 -7.662 1.00 0.00 C ATOM 330 NZ LYS A 19 12.724 -3.820 -8.441 1.00 0.00 N ATOM 0 H LYS A 19 11.914 -1.285 -1.904 1.00 0.00 H new ATOM 0 HA LYS A 19 14.369 -2.552 -3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.985 -1.822 -4.308 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.780 -0.260 -4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.009 -0.902 -6.121 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.757 -2.160 -5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.051 -3.776 -5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.994 -2.537 -6.397 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.853 -2.027 -8.139 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.657 -3.483 -7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.098 -3.978 -9.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.590 -4.736 -7.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.811 -3.325 -8.503 1.00 0.00 H new ATOM 344 N PHE A 20 14.306 -0.077 -1.307 1.00 0.00 N ATOM 345 CA PHE A 20 15.094 1.066 -0.769 1.00 0.00 C ATOM 346 C PHE A 20 15.039 1.062 0.760 1.00 0.00 C ATOM 347 O PHE A 20 15.277 2.069 1.396 1.00 0.00 O ATOM 348 CB PHE A 20 14.411 2.316 -1.325 1.00 0.00 C ATOM 349 CG PHE A 20 15.448 3.227 -1.935 1.00 0.00 C ATOM 350 CD1 PHE A 20 16.361 3.896 -1.113 1.00 0.00 C ATOM 351 CD2 PHE A 20 15.497 3.401 -3.324 1.00 0.00 C ATOM 352 CE1 PHE A 20 17.324 4.741 -1.679 1.00 0.00 C ATOM 353 CE2 PHE A 20 16.460 4.245 -3.889 1.00 0.00 C ATOM 354 CZ PHE A 20 17.373 4.915 -3.067 1.00 0.00 C ATOM 0 H PHE A 20 13.596 -0.449 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 20 16.145 1.017 -1.054 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.671 2.036 -2.075 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.877 2.836 -0.529 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.323 3.761 -0.042 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.792 2.884 -3.959 1.00 0.00 H new ATOM 0 HE1 PHE A 20 18.029 5.258 -1.045 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.498 4.379 -4.960 1.00 0.00 H new ATOM 0 HZ PHE A 20 18.116 5.566 -3.504 1.00 0.00 H new HETATM 364 N NH2 A 21 14.725 -0.042 1.382 1.00 0.00 N TER 367 NH2 A 21