USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 199 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+ -146:sc= -0.509 (180deg=-2.78!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.433 X(o=-0.43,f=-0.81!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.0466 (180deg=-0.558) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.874 9.260 -0.185 1.00 0.00 N ATOM 2 CA LYS A 1 -5.988 10.747 -0.199 1.00 0.00 C ATOM 3 C LYS A 1 -4.941 11.367 0.731 1.00 0.00 C ATOM 4 O LYS A 1 -4.137 12.179 0.322 1.00 0.00 O ATOM 5 CB LYS A 1 -7.400 11.039 0.311 1.00 0.00 C ATOM 6 CG LYS A 1 -8.018 12.173 -0.510 1.00 0.00 C ATOM 7 CD LYS A 1 -7.102 13.397 -0.464 1.00 0.00 C ATOM 8 CE LYS A 1 -7.948 14.673 -0.493 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.327 15.572 0.520 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.589 8.851 -0.820 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.925 8.982 -0.507 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.028 8.909 0.782 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.818 11.166 -1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.017 10.144 0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.367 11.316 1.365 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.162 11.852 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.002 12.427 -0.115 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.492 13.374 0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.417 13.383 -1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.940 15.129 -1.483 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.989 14.462 -0.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.853 16.468 0.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.355 15.115 1.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.339 15.761 0.257 1.00 0.00 H new ATOM 25 N TRP A 2 -4.946 10.990 1.980 1.00 0.00 N ATOM 26 CA TRP A 2 -3.950 11.556 2.933 1.00 0.00 C ATOM 27 C TRP A 2 -2.921 10.487 3.312 1.00 0.00 C ATOM 28 O TRP A 2 -2.942 9.385 2.801 1.00 0.00 O ATOM 29 CB TRP A 2 -4.765 11.975 4.157 1.00 0.00 C ATOM 30 CG TRP A 2 -4.927 13.463 4.164 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.211 14.219 3.079 1.00 0.00 C ATOM 32 CD2 TRP A 2 -4.820 14.385 5.287 1.00 0.00 C ATOM 33 NE1 TRP A 2 -5.287 15.545 3.463 1.00 0.00 N ATOM 34 CE2 TRP A 2 -5.051 15.699 4.815 1.00 0.00 C ATOM 35 CE3 TRP A 2 -4.547 14.211 6.655 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -5.013 16.801 5.670 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -4.507 15.319 7.518 1.00 0.00 C ATOM 38 CH2 TRP A 2 -4.739 16.612 7.026 1.00 0.00 C ATOM 0 H TRP A 2 -5.596 10.315 2.382 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.398 12.394 2.507 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -5.742 11.492 4.139 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.265 11.649 5.069 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.355 13.847 2.075 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.492 16.315 2.826 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.367 13.220 7.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -5.194 17.794 5.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.296 15.174 8.567 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.706 17.459 7.695 1.00 0.00 H new ATOM 49 N LYS A 3 -2.020 10.799 4.203 1.00 0.00 N ATOM 50 CA LYS A 3 -0.994 9.793 4.605 1.00 0.00 C ATOM 51 C LYS A 3 -1.649 8.634 5.366 1.00 0.00 C ATOM 52 O LYS A 3 -1.012 7.648 5.679 1.00 0.00 O ATOM 53 CB LYS A 3 -0.017 10.559 5.503 1.00 0.00 C ATOM 54 CG LYS A 3 -0.618 10.728 6.902 1.00 0.00 C ATOM 55 CD LYS A 3 -0.337 12.144 7.414 1.00 0.00 C ATOM 56 CE LYS A 3 0.522 12.072 8.683 1.00 0.00 C ATOM 57 NZ LYS A 3 -0.163 11.085 9.567 1.00 0.00 N ATOM 0 H LYS A 3 -1.949 11.704 4.669 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.490 9.351 3.746 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.929 10.022 5.567 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.199 11.536 5.070 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.693 10.548 6.871 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.191 9.992 7.584 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.177 12.723 6.647 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.275 12.658 7.626 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.539 11.754 8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.595 13.047 9.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.044 11.368 10.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.176 11.055 9.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.253 10.143 9.423 1.00 0.00 H new ATOM 71 N LEU A 4 -2.914 8.745 5.661 1.00 0.00 N ATOM 72 CA LEU A 4 -3.608 7.647 6.398 1.00 0.00 C ATOM 73 C LEU A 4 -3.619 6.375 5.558 1.00 0.00 C ATOM 74 O LEU A 4 -3.435 5.281 6.054 1.00 0.00 O ATOM 75 CB LEU A 4 -5.034 8.159 6.628 1.00 0.00 C ATOM 76 CG LEU A 4 -5.982 6.977 6.864 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.460 6.123 8.019 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.376 7.502 7.210 1.00 0.00 C ATOM 0 H LEU A 4 -3.499 9.547 5.425 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.112 7.401 7.337 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.055 8.830 7.487 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.366 8.736 5.765 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.035 6.371 5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.135 5.284 8.185 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.467 5.747 7.773 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.405 6.729 8.924 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.050 6.662 7.378 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.322 8.110 8.113 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.751 8.109 6.386 1.00 0.00 H new ATOM 90 N PHE A 5 -3.837 6.517 4.291 1.00 0.00 N ATOM 91 CA PHE A 5 -3.865 5.326 3.400 1.00 0.00 C ATOM 92 C PHE A 5 -2.494 4.659 3.398 1.00 0.00 C ATOM 93 O PHE A 5 -2.363 3.469 3.186 1.00 0.00 O ATOM 94 CB PHE A 5 -4.214 5.875 2.015 1.00 0.00 C ATOM 95 CG PHE A 5 -5.592 5.403 1.615 1.00 0.00 C ATOM 96 CD1 PHE A 5 -6.726 6.086 2.070 1.00 0.00 C ATOM 97 CD2 PHE A 5 -5.735 4.281 0.789 1.00 0.00 C ATOM 98 CE1 PHE A 5 -8.003 5.648 1.698 1.00 0.00 C ATOM 99 CE2 PHE A 5 -7.012 3.844 0.418 1.00 0.00 C ATOM 100 CZ PHE A 5 -8.146 4.527 0.873 1.00 0.00 C ATOM 0 H PHE A 5 -3.999 7.410 3.826 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.585 4.573 3.721 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.181 6.964 2.026 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.478 5.541 1.284 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.616 6.951 2.708 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.860 3.753 0.438 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.878 6.176 2.048 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.122 2.979 -0.220 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.131 4.189 0.587 1.00 0.00 H new ATOM 110 N LYS A 6 -1.478 5.425 3.650 1.00 0.00 N ATOM 111 CA LYS A 6 -0.100 4.862 3.685 1.00 0.00 C ATOM 112 C LYS A 6 0.116 4.103 4.998 1.00 0.00 C ATOM 113 O LYS A 6 1.163 3.536 5.240 1.00 0.00 O ATOM 114 CB LYS A 6 0.820 6.081 3.590 1.00 0.00 C ATOM 115 CG LYS A 6 2.270 5.656 3.820 1.00 0.00 C ATOM 116 CD LYS A 6 2.770 6.248 5.138 1.00 0.00 C ATOM 117 CE LYS A 6 4.296 6.157 5.197 1.00 0.00 C ATOM 118 NZ LYS A 6 4.608 5.902 6.630 1.00 0.00 N ATOM 0 H LYS A 6 -1.540 6.426 3.835 1.00 0.00 H new ATOM 0 HA LYS A 6 0.091 4.153 2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.720 6.548 2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.528 6.826 4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.342 4.569 3.847 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.896 5.997 2.995 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.454 7.288 5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.331 5.711 5.979 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.669 5.353 4.562 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.761 7.080 4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.638 5.827 6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.247 6.687 7.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.158 5.014 6.931 1.00 0.00 H new ATOM 132 N LYS A 7 -0.877 4.078 5.842 1.00 0.00 N ATOM 133 CA LYS A 7 -0.743 3.345 7.132 1.00 0.00 C ATOM 134 C LYS A 7 -1.683 2.138 7.138 1.00 0.00 C ATOM 135 O LYS A 7 -1.658 1.322 8.038 1.00 0.00 O ATOM 136 CB LYS A 7 -1.149 4.352 8.211 1.00 0.00 C ATOM 137 CG LYS A 7 0.075 4.719 9.053 1.00 0.00 C ATOM 138 CD LYS A 7 -0.265 4.588 10.540 1.00 0.00 C ATOM 139 CE LYS A 7 -0.197 3.114 10.954 1.00 0.00 C ATOM 140 NZ LYS A 7 1.213 2.891 11.389 1.00 0.00 N ATOM 0 H LYS A 7 -1.777 4.534 5.694 1.00 0.00 H new ATOM 0 HA LYS A 7 0.267 2.969 7.296 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.568 5.246 7.750 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.926 3.927 8.846 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.911 4.066 8.802 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.390 5.739 8.830 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.432 5.176 11.136 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.262 4.985 10.732 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.896 2.900 11.762 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.460 2.460 10.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.332 1.902 11.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.857 3.095 10.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.434 3.521 12.186 1.00 0.00 H new ATOM 154 N ILE A 8 -2.508 2.017 6.132 1.00 0.00 N ATOM 155 CA ILE A 8 -3.445 0.861 6.070 1.00 0.00 C ATOM 156 C ILE A 8 -2.655 -0.416 5.756 1.00 0.00 C ATOM 157 O ILE A 8 -2.669 -1.366 6.512 1.00 0.00 O ATOM 158 CB ILE A 8 -4.439 1.220 4.947 1.00 0.00 C ATOM 159 CG1 ILE A 8 -5.718 1.786 5.569 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.800 -0.020 4.118 1.00 0.00 C ATOM 161 CD1 ILE A 8 -5.478 3.226 6.027 1.00 0.00 C ATOM 0 H ILE A 8 -2.572 2.670 5.351 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.970 0.675 7.007 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.971 1.957 4.294 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.530 1.756 4.843 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.024 1.172 6.416 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.502 0.259 3.333 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.897 -0.432 3.668 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.258 -0.769 4.764 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.391 3.624 6.469 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.679 3.244 6.768 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.193 3.837 5.171 1.00 0.00 H new ATOM 173 N GLY A 9 -1.961 -0.440 4.651 1.00 0.00 N ATOM 174 CA GLY A 9 -1.170 -1.655 4.301 1.00 0.00 C ATOM 175 C GLY A 9 -0.181 -1.320 3.187 1.00 0.00 C ATOM 176 O GLY A 9 0.959 -1.729 3.211 1.00 0.00 O ATOM 0 H GLY A 9 -1.907 0.325 3.978 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.635 -2.018 5.179 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.837 -2.455 3.980 1.00 0.00 H new ATOM 180 N ILE A 10 -0.615 -0.577 2.210 1.00 0.00 N ATOM 181 CA ILE A 10 0.281 -0.208 1.084 1.00 0.00 C ATOM 182 C ILE A 10 1.599 0.345 1.605 1.00 0.00 C ATOM 183 O ILE A 10 2.641 0.200 0.997 1.00 0.00 O ATOM 184 CB ILE A 10 -0.477 0.868 0.319 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.183 1.827 1.284 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.513 0.211 -0.589 1.00 0.00 C ATOM 187 CD1 ILE A 10 -1.433 3.158 0.575 1.00 0.00 C ATOM 0 H ILE A 10 -1.563 -0.206 2.144 1.00 0.00 H new ATOM 0 HA ILE A 10 0.526 -1.067 0.459 1.00 0.00 H new ATOM 0 HB ILE A 10 0.236 1.437 -0.278 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.127 1.396 1.618 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.572 1.984 2.173 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.056 0.980 -1.137 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.011 -0.451 -1.294 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.213 -0.366 0.015 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.935 3.845 1.257 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.481 3.588 0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.061 2.992 -0.300 1.00 0.00 H new ATOM 199 N GLY A 11 1.545 0.981 2.721 1.00 0.00 N ATOM 200 CA GLY A 11 2.779 1.569 3.313 1.00 0.00 C ATOM 201 C GLY A 11 3.924 0.570 3.201 1.00 0.00 C ATOM 202 O GLY A 11 5.045 0.918 2.886 1.00 0.00 O ATOM 0 H GLY A 11 0.694 1.127 3.264 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.038 2.494 2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.607 1.825 4.358 1.00 0.00 H new ATOM 206 N LYS A 12 3.642 -0.665 3.454 1.00 0.00 N ATOM 207 CA LYS A 12 4.701 -1.713 3.364 1.00 0.00 C ATOM 208 C LYS A 12 5.131 -1.897 1.908 1.00 0.00 C ATOM 209 O LYS A 12 6.250 -2.266 1.612 1.00 0.00 O ATOM 210 CB LYS A 12 4.053 -2.992 3.910 1.00 0.00 C ATOM 211 CG LYS A 12 3.212 -3.660 2.814 1.00 0.00 C ATOM 212 CD LYS A 12 2.582 -4.945 3.353 1.00 0.00 C ATOM 213 CE LYS A 12 1.819 -5.646 2.226 1.00 0.00 C ATOM 214 NZ LYS A 12 0.934 -6.629 2.908 1.00 0.00 N ATOM 0 H LYS A 12 2.719 -1.006 3.722 1.00 0.00 H new ATOM 0 HA LYS A 12 5.596 -1.448 3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.823 -3.680 4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.425 -2.754 4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.433 -2.977 2.474 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.837 -3.886 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.355 -5.604 3.749 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.906 -4.715 4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.238 -4.933 1.641 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.502 -6.143 1.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.379 -7.148 2.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.514 -7.299 3.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.289 -6.127 3.552 1.00 0.00 H new ATOM 228 N PHE A 13 4.239 -1.636 1.006 1.00 0.00 N ATOM 229 CA PHE A 13 4.561 -1.783 -0.442 1.00 0.00 C ATOM 230 C PHE A 13 5.659 -0.805 -0.830 1.00 0.00 C ATOM 231 O PHE A 13 6.645 -1.154 -1.447 1.00 0.00 O ATOM 232 CB PHE A 13 3.262 -1.431 -1.167 1.00 0.00 C ATOM 233 CG PHE A 13 3.236 -2.065 -2.543 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.402 -2.612 -3.097 1.00 0.00 C ATOM 235 CD2 PHE A 13 2.039 -2.096 -3.268 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.368 -3.187 -4.373 1.00 0.00 C ATOM 237 CE2 PHE A 13 2.006 -2.672 -4.543 1.00 0.00 C ATOM 238 CZ PHE A 13 3.170 -3.218 -5.096 1.00 0.00 C ATOM 0 H PHE A 13 3.289 -1.323 1.206 1.00 0.00 H new ATOM 0 HA PHE A 13 4.915 -2.783 -0.691 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.408 -1.776 -0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.170 -0.349 -1.257 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.327 -2.590 -2.539 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.140 -1.675 -2.843 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.267 -3.607 -4.800 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.081 -2.695 -5.101 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.144 -3.663 -6.080 1.00 0.00 H new ATOM 248 N LEU A 14 5.475 0.421 -0.470 1.00 0.00 N ATOM 249 CA LEU A 14 6.481 1.468 -0.805 1.00 0.00 C ATOM 250 C LEU A 14 7.745 1.289 0.033 1.00 0.00 C ATOM 251 O LEU A 14 8.770 1.878 -0.241 1.00 0.00 O ATOM 252 CB LEU A 14 5.796 2.792 -0.474 1.00 0.00 C ATOM 253 CG LEU A 14 6.172 3.840 -1.521 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.892 3.291 -2.920 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.338 5.103 -1.296 1.00 0.00 C ATOM 0 H LEU A 14 4.663 0.755 0.049 1.00 0.00 H new ATOM 0 HA LEU A 14 6.793 1.418 -1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.715 2.658 -0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.096 3.130 0.518 1.00 0.00 H new ATOM 0 HG LEU A 14 7.232 4.079 -1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.161 4.040 -3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.483 2.389 -3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.833 3.052 -3.012 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.604 5.852 -2.041 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.279 4.861 -1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.536 5.497 -0.299 1.00 0.00 H new ATOM 267 N HIS A 15 7.685 0.473 1.042 1.00 0.00 N ATOM 268 CA HIS A 15 8.896 0.253 1.881 1.00 0.00 C ATOM 269 C HIS A 15 10.015 -0.295 1.002 1.00 0.00 C ATOM 270 O HIS A 15 11.183 -0.215 1.329 1.00 0.00 O ATOM 271 CB HIS A 15 8.480 -0.768 2.939 1.00 0.00 C ATOM 272 CG HIS A 15 8.677 -0.178 4.308 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.620 0.806 4.560 1.00 0.00 N ATOM 274 CD2 HIS A 15 8.058 -0.420 5.510 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.543 1.118 5.866 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.606 0.399 6.491 1.00 0.00 N ATOM 0 H HIS A 15 6.856 -0.050 1.324 1.00 0.00 H new ATOM 0 HA HIS A 15 9.262 1.168 2.346 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.436 -1.049 2.799 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.071 -1.678 2.835 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.266 -1.137 5.669 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.162 1.859 6.350 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.348 0.442 7.477 1.00 0.00 H new ATOM 284 N SER A 16 9.655 -0.831 -0.125 1.00 0.00 N ATOM 285 CA SER A 16 10.677 -1.373 -1.058 1.00 0.00 C ATOM 286 C SER A 16 11.379 -0.216 -1.753 1.00 0.00 C ATOM 287 O SER A 16 12.531 -0.299 -2.129 1.00 0.00 O ATOM 288 CB SER A 16 9.892 -2.212 -2.063 1.00 0.00 C ATOM 289 OG SER A 16 10.791 -2.795 -2.996 1.00 0.00 O ATOM 0 H SER A 16 8.690 -0.918 -0.443 1.00 0.00 H new ATOM 0 HA SER A 16 11.441 -1.967 -0.555 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.333 -2.991 -1.545 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.164 -1.589 -2.583 1.00 0.00 H new ATOM 0 HG SER A 16 10.288 -3.335 -3.641 1.00 0.00 H new ATOM 295 N ALA A 17 10.686 0.869 -1.910 1.00 0.00 N ATOM 296 CA ALA A 17 11.299 2.055 -2.567 1.00 0.00 C ATOM 297 C ALA A 17 12.308 2.697 -1.622 1.00 0.00 C ATOM 298 O ALA A 17 13.215 3.382 -2.043 1.00 0.00 O ATOM 299 CB ALA A 17 10.136 3.006 -2.855 1.00 0.00 C ATOM 0 H ALA A 17 9.718 0.990 -1.612 1.00 0.00 H new ATOM 0 HA ALA A 17 11.833 1.798 -3.481 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.514 3.906 -3.341 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.417 2.514 -3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.647 3.277 -1.919 1.00 0.00 H new ATOM 305 N LYS A 18 12.168 2.462 -0.349 1.00 0.00 N ATOM 306 CA LYS A 18 13.135 3.046 0.627 1.00 0.00 C ATOM 307 C LYS A 18 14.497 2.391 0.433 1.00 0.00 C ATOM 308 O LYS A 18 15.534 2.974 0.677 1.00 0.00 O ATOM 309 CB LYS A 18 12.571 2.717 2.010 1.00 0.00 C ATOM 310 CG LYS A 18 11.604 3.817 2.449 1.00 0.00 C ATOM 311 CD LYS A 18 11.826 4.130 3.929 1.00 0.00 C ATOM 312 CE LYS A 18 12.246 5.594 4.085 1.00 0.00 C ATOM 313 NZ LYS A 18 11.051 6.390 3.676 1.00 0.00 N ATOM 0 H LYS A 18 11.428 1.892 0.060 1.00 0.00 H new ATOM 0 HA LYS A 18 13.262 4.121 0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.056 1.757 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.383 2.624 2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.760 4.714 1.849 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.575 3.498 2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.912 3.941 4.492 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.595 3.475 4.339 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.532 5.814 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.107 5.826 3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.039 7.290 4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.094 6.582 2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.186 5.854 3.891 1.00 0.00 H new ATOM 327 N LYS A 19 14.483 1.180 -0.031 1.00 0.00 N ATOM 328 CA LYS A 19 15.755 0.441 -0.289 1.00 0.00 C ATOM 329 C LYS A 19 16.238 0.768 -1.704 1.00 0.00 C ATOM 330 O LYS A 19 17.060 0.077 -2.273 1.00 0.00 O ATOM 331 CB LYS A 19 15.403 -1.050 -0.164 1.00 0.00 C ATOM 332 CG LYS A 19 14.221 -1.226 0.792 1.00 0.00 C ATOM 333 CD LYS A 19 14.331 -2.574 1.510 1.00 0.00 C ATOM 334 CE LYS A 19 13.815 -2.436 2.945 1.00 0.00 C ATOM 335 NZ LYS A 19 14.731 -3.276 3.769 1.00 0.00 N ATOM 0 H LYS A 19 13.634 0.657 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 19 16.549 0.712 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.154 -1.457 -1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.265 -1.607 0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.207 -0.416 1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.283 -1.174 0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.754 -3.330 0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.368 -2.910 1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.832 -1.396 3.272 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.784 -2.779 3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.440 -3.231 4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.689 -4.262 3.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.704 -2.922 3.676 1.00 0.00 H new ATOM 349 N PHE A 20 15.705 1.814 -2.270 1.00 0.00 N ATOM 350 CA PHE A 20 16.075 2.235 -3.646 1.00 0.00 C ATOM 351 C PHE A 20 17.594 2.200 -3.865 1.00 0.00 C ATOM 352 O PHE A 20 18.347 1.844 -2.981 1.00 0.00 O ATOM 353 CB PHE A 20 15.540 3.670 -3.754 1.00 0.00 C ATOM 354 CG PHE A 20 15.709 4.415 -2.436 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.802 4.139 -1.601 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.768 5.380 -2.054 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.951 4.827 -0.391 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.919 6.068 -0.844 1.00 0.00 C ATOM 359 CZ PHE A 20 16.011 5.792 -0.013 1.00 0.00 C ATOM 0 H PHE A 20 15.009 2.410 -1.822 1.00 0.00 H new ATOM 0 HA PHE A 20 15.659 1.569 -4.402 1.00 0.00 H new ATOM 0 HB2 PHE A 20 16.068 4.200 -4.546 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.486 3.649 -4.032 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.529 3.395 -1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.925 5.594 -2.694 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.792 4.613 0.251 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.193 6.812 -0.552 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.128 6.324 0.920 1.00 0.00 H new HETATM 369 N NH2 A 21 18.077 2.559 -5.024 1.00 0.00 N TER 372 NH2 A 21