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+ -173:sc= 0 (180deg=-0.0618) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= -0.0251 (180deg=-0.0251) 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= -1.32 K(o=-1.3,f=-0.2) USER MOD Single : A 16 SER OG : rot -49:sc= 0.993 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.266 (180deg=-1.67!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.530 4.732 2.321 1.00 0.00 N ATOM 2 CA LYS A 1 12.795 4.909 1.552 1.00 0.00 C ATOM 3 C LYS A 1 12.775 4.039 0.290 1.00 0.00 C ATOM 4 O LYS A 1 13.229 4.441 -0.762 1.00 0.00 O ATOM 5 CB LYS A 1 13.899 4.450 2.505 1.00 0.00 C ATOM 6 CG LYS A 1 15.207 4.286 1.731 1.00 0.00 C ATOM 7 CD LYS A 1 16.387 4.376 2.699 1.00 0.00 C ATOM 8 CE LYS A 1 16.217 3.333 3.807 1.00 0.00 C ATOM 9 NZ LYS A 1 16.662 4.017 5.054 1.00 0.00 N ATOM 0 H1 LYS A 1 11.504 5.412 3.108 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.717 4.896 1.694 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.486 3.764 2.699 1.00 0.00 H new ATOM 0 HA LYS A 1 12.940 5.938 1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.027 5.177 3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 1 13.620 3.506 2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.219 3.326 1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.290 5.059 0.967 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.323 4.207 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.442 5.375 3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.180 3.006 3.885 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.817 2.445 3.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.574 3.364 5.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.654 4.311 4.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.068 4.854 5.222 1.00 0.00 H new ATOM 25 N TRP A 2 12.251 2.847 0.391 1.00 0.00 N ATOM 26 CA TRP A 2 12.199 1.943 -0.796 1.00 0.00 C ATOM 27 C TRP A 2 10.749 1.602 -1.134 1.00 0.00 C ATOM 28 O TRP A 2 9.825 2.262 -0.701 1.00 0.00 O ATOM 29 CB TRP A 2 12.956 0.686 -0.364 1.00 0.00 C ATOM 30 CG TRP A 2 13.903 0.275 -1.444 1.00 0.00 C ATOM 31 CD1 TRP A 2 13.937 -0.947 -2.023 1.00 0.00 C ATOM 32 CD2 TRP A 2 14.953 1.060 -2.080 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.942 -0.962 -2.975 1.00 0.00 N ATOM 34 CE2 TRP A 2 15.596 0.253 -3.047 1.00 0.00 C ATOM 35 CE3 TRP A 2 15.404 2.380 -1.913 1.00 0.00 C ATOM 36 CZ2 TRP A 2 16.650 0.739 -3.822 1.00 0.00 C ATOM 37 CZ3 TRP A 2 16.464 2.874 -2.691 1.00 0.00 C ATOM 38 CH2 TRP A 2 17.086 2.054 -3.643 1.00 0.00 C ATOM 0 H TRP A 2 11.855 2.459 1.247 1.00 0.00 H new ATOM 0 HA TRP A 2 12.635 2.399 -1.685 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.503 0.878 0.559 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.253 -0.121 -0.156 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.287 -1.775 -1.782 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.172 -1.771 -3.552 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.932 3.019 -1.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 17.125 0.103 -4.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 16.802 3.891 -2.555 1.00 0.00 H new ATOM 0 HH2 TRP A 2 17.902 2.439 -4.237 1.00 0.00 H new ATOM 49 N LYS A 3 10.541 0.567 -1.898 1.00 0.00 N ATOM 50 CA LYS A 3 9.147 0.169 -2.259 1.00 0.00 C ATOM 51 C LYS A 3 8.548 -0.702 -1.147 1.00 0.00 C ATOM 52 O LYS A 3 7.835 -1.653 -1.401 1.00 0.00 O ATOM 53 CB LYS A 3 9.290 -0.633 -3.551 1.00 0.00 C ATOM 54 CG LYS A 3 9.932 0.244 -4.627 1.00 0.00 C ATOM 55 CD LYS A 3 8.907 1.260 -5.135 1.00 0.00 C ATOM 56 CE LYS A 3 7.837 0.537 -5.956 1.00 0.00 C ATOM 57 NZ LYS A 3 6.845 1.592 -6.304 1.00 0.00 N ATOM 0 H LYS A 3 11.275 -0.023 -2.290 1.00 0.00 H new ATOM 0 HA LYS A 3 8.486 1.027 -2.384 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.901 -1.519 -3.376 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.313 -0.981 -3.886 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.801 0.761 -4.220 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.287 -0.374 -5.452 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.447 1.780 -4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.400 2.016 -5.746 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.264 0.085 -6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.375 -0.267 -5.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.078 1.174 -6.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.451 1.999 -5.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.313 2.340 -6.855 1.00 0.00 H new ATOM 71 N LEU A 4 8.848 -0.386 0.083 1.00 0.00 N ATOM 72 CA LEU A 4 8.324 -1.184 1.228 1.00 0.00 C ATOM 73 C LEU A 4 6.797 -1.129 1.296 1.00 0.00 C ATOM 74 O LEU A 4 6.173 -1.880 2.018 1.00 0.00 O ATOM 75 CB LEU A 4 8.935 -0.525 2.470 1.00 0.00 C ATOM 76 CG LEU A 4 8.301 0.855 2.703 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.361 1.197 4.192 1.00 0.00 C ATOM 78 CD2 LEU A 4 9.070 1.918 1.912 1.00 0.00 C ATOM 0 H LEU A 4 9.441 0.401 0.347 1.00 0.00 H new ATOM 0 HA LEU A 4 8.585 -2.238 1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.776 -1.159 3.343 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.013 -0.422 2.343 1.00 0.00 H new ATOM 0 HG LEU A 4 7.263 0.834 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.912 2.176 4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.814 0.445 4.760 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.400 1.214 4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.617 2.895 2.080 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.108 1.938 2.243 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.033 1.679 0.849 1.00 0.00 H new ATOM 90 N PHE A 5 6.195 -0.239 0.567 1.00 0.00 N ATOM 91 CA PHE A 5 4.707 -0.127 0.610 1.00 0.00 C ATOM 92 C PHE A 5 4.056 -1.132 -0.333 1.00 0.00 C ATOM 93 O PHE A 5 2.935 -1.555 -0.132 1.00 0.00 O ATOM 94 CB PHE A 5 4.406 1.303 0.163 1.00 0.00 C ATOM 95 CG PHE A 5 4.023 2.135 1.364 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.630 1.896 2.603 1.00 0.00 C ATOM 97 CD2 PHE A 5 3.062 3.145 1.239 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.275 2.667 3.717 1.00 0.00 C ATOM 99 CE2 PHE A 5 2.708 3.916 2.353 1.00 0.00 C ATOM 100 CZ PHE A 5 3.314 3.677 3.592 1.00 0.00 C ATOM 0 H PHE A 5 6.663 0.417 -0.058 1.00 0.00 H new ATOM 0 HA PHE A 5 4.313 -0.340 1.604 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.279 1.733 -0.328 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.597 1.305 -0.567 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.372 1.117 2.700 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.594 3.330 0.284 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.743 2.482 4.673 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.967 4.696 2.256 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.040 4.272 4.451 1.00 0.00 H new ATOM 110 N LYS A 6 4.749 -1.516 -1.354 1.00 0.00 N ATOM 111 CA LYS A 6 4.173 -2.498 -2.314 1.00 0.00 C ATOM 112 C LYS A 6 4.240 -3.907 -1.726 1.00 0.00 C ATOM 113 O LYS A 6 3.837 -4.870 -2.347 1.00 0.00 O ATOM 114 CB LYS A 6 5.037 -2.389 -3.567 1.00 0.00 C ATOM 115 CG LYS A 6 4.147 -2.037 -4.760 1.00 0.00 C ATOM 116 CD LYS A 6 5.011 -1.521 -5.907 1.00 0.00 C ATOM 117 CE LYS A 6 6.002 -2.609 -6.317 1.00 0.00 C ATOM 118 NZ LYS A 6 6.346 -2.302 -7.732 1.00 0.00 N ATOM 0 H LYS A 6 5.693 -1.196 -1.572 1.00 0.00 H new ATOM 0 HA LYS A 6 3.124 -2.297 -2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.802 -1.625 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.555 -3.330 -3.749 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.586 -2.915 -5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.417 -1.280 -4.472 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.384 -1.245 -6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.546 -0.622 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.889 -2.595 -5.683 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.560 -3.601 -6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.024 -3.007 -8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.484 -2.329 -8.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.771 -1.355 -7.788 1.00 0.00 H new ATOM 132 N LYS A 7 4.739 -4.035 -0.528 1.00 0.00 N ATOM 133 CA LYS A 7 4.823 -5.382 0.101 1.00 0.00 C ATOM 134 C LYS A 7 3.971 -5.418 1.364 1.00 0.00 C ATOM 135 O LYS A 7 3.292 -6.384 1.649 1.00 0.00 O ATOM 136 CB LYS A 7 6.302 -5.571 0.441 1.00 0.00 C ATOM 137 CG LYS A 7 6.482 -6.861 1.244 1.00 0.00 C ATOM 138 CD LYS A 7 6.880 -7.997 0.301 1.00 0.00 C ATOM 139 CE LYS A 7 5.697 -8.951 0.119 1.00 0.00 C ATOM 140 NZ LYS A 7 5.836 -9.950 1.216 1.00 0.00 N ATOM 0 H LYS A 7 5.092 -3.266 0.042 1.00 0.00 H new ATOM 0 HA LYS A 7 4.456 -6.172 -0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.893 -5.614 -0.474 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.665 -4.719 1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.247 -6.723 2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.556 -7.112 1.762 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.186 -7.592 -0.664 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.736 -8.536 0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.748 -8.420 0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.724 -9.432 -0.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.060 -10.640 1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.746 -10.445 1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.799 -9.464 2.135 1.00 0.00 H new ATOM 154 N ILE A 8 4.014 -4.366 2.121 1.00 0.00 N ATOM 155 CA ILE A 8 3.227 -4.306 3.380 1.00 0.00 C ATOM 156 C ILE A 8 1.725 -4.202 3.098 1.00 0.00 C ATOM 157 O ILE A 8 0.927 -4.894 3.699 1.00 0.00 O ATOM 158 CB ILE A 8 3.720 -3.051 4.097 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.702 -1.843 3.155 1.00 0.00 C ATOM 160 CG2 ILE A 8 5.142 -3.279 4.606 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.517 -0.940 3.504 1.00 0.00 C ATOM 0 H ILE A 8 4.567 -3.533 1.921 1.00 0.00 H new ATOM 0 HA ILE A 8 3.363 -5.208 3.977 1.00 0.00 H new ATOM 0 HB ILE A 8 3.054 -2.847 4.936 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.635 -1.286 3.243 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.626 -2.177 2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.493 -2.383 5.118 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.150 -4.120 5.300 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.799 -3.497 3.764 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.505 -0.081 2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.588 -1.500 3.394 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.613 -0.595 4.534 1.00 0.00 H new ATOM 173 N GLY A 9 1.331 -3.341 2.202 1.00 0.00 N ATOM 174 CA GLY A 9 -0.121 -3.194 1.901 1.00 0.00 C ATOM 175 C GLY A 9 -0.302 -2.487 0.558 1.00 0.00 C ATOM 176 O GLY A 9 -0.053 -1.306 0.427 1.00 0.00 O ATOM 0 H GLY A 9 1.950 -2.733 1.666 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.597 -4.174 1.874 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.610 -2.624 2.691 1.00 0.00 H new ATOM 180 N ILE A 10 -0.741 -3.203 -0.439 1.00 0.00 N ATOM 181 CA ILE A 10 -0.950 -2.578 -1.775 1.00 0.00 C ATOM 182 C ILE A 10 -2.200 -3.163 -2.423 1.00 0.00 C ATOM 183 O ILE A 10 -3.046 -2.453 -2.930 1.00 0.00 O ATOM 184 CB ILE A 10 0.304 -2.917 -2.577 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.099 -2.514 -4.040 1.00 0.00 C ATOM 186 CG2 ILE A 10 0.573 -4.417 -2.491 1.00 0.00 C ATOM 187 CD1 ILE A 10 0.401 -1.023 -4.205 1.00 0.00 C ATOM 0 H ILE A 10 -0.965 -4.197 -0.386 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.099 -1.500 -1.719 1.00 0.00 H new ATOM 0 HB ILE A 10 1.156 -2.373 -2.168 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.752 -3.102 -4.685 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.926 -2.725 -4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.468 -4.660 -3.064 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.721 -4.701 -1.449 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.278 -4.963 -2.899 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.255 -0.735 -5.246 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.270 -0.443 -3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.433 -0.827 -3.915 1.00 0.00 H new ATOM 199 N GLY A 11 -2.328 -4.452 -2.386 1.00 0.00 N ATOM 200 CA GLY A 11 -3.535 -5.099 -2.973 1.00 0.00 C ATOM 201 C GLY A 11 -4.735 -4.718 -2.125 1.00 0.00 C ATOM 202 O GLY A 11 -5.756 -4.282 -2.617 1.00 0.00 O ATOM 0 H GLY A 11 -1.649 -5.092 -1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.678 -4.773 -4.003 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.413 -6.182 -2.995 1.00 0.00 H new ATOM 206 N LYS A 12 -4.599 -4.851 -0.845 1.00 0.00 N ATOM 207 CA LYS A 12 -5.710 -4.466 0.065 1.00 0.00 C ATOM 208 C LYS A 12 -5.761 -2.943 0.159 1.00 0.00 C ATOM 209 O LYS A 12 -6.716 -2.364 0.638 1.00 0.00 O ATOM 210 CB LYS A 12 -5.364 -5.086 1.419 1.00 0.00 C ATOM 211 CG LYS A 12 -5.415 -6.611 1.309 1.00 0.00 C ATOM 212 CD LYS A 12 -6.765 -7.030 0.723 1.00 0.00 C ATOM 213 CE LYS A 12 -6.967 -8.534 0.916 1.00 0.00 C ATOM 214 NZ LYS A 12 -8.309 -8.813 0.333 1.00 0.00 N ATOM 0 H LYS A 12 -3.764 -5.211 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.684 -4.811 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.371 -4.766 1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.066 -4.742 2.179 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.604 -6.969 0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.276 -7.063 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.570 -6.480 1.210 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.805 -6.781 -0.337 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.189 -9.106 0.411 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.929 -8.807 1.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.524 -9.826 0.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.029 -8.259 0.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.312 -8.549 -0.673 1.00 0.00 H new ATOM 228 N PHE A 13 -4.732 -2.297 -0.312 1.00 0.00 N ATOM 229 CA PHE A 13 -4.689 -0.811 -0.281 1.00 0.00 C ATOM 230 C PHE A 13 -5.850 -0.249 -1.082 1.00 0.00 C ATOM 231 O PHE A 13 -6.412 0.779 -0.760 1.00 0.00 O ATOM 232 CB PHE A 13 -3.362 -0.461 -0.949 1.00 0.00 C ATOM 233 CG PHE A 13 -2.634 0.589 -0.148 1.00 0.00 C ATOM 234 CD1 PHE A 13 -2.661 0.550 1.251 1.00 0.00 C ATOM 235 CD2 PHE A 13 -1.932 1.604 -0.808 1.00 0.00 C ATOM 236 CE1 PHE A 13 -1.987 1.529 1.990 1.00 0.00 C ATOM 237 CE2 PHE A 13 -1.257 2.583 -0.070 1.00 0.00 C ATOM 238 CZ PHE A 13 -1.285 2.546 1.330 1.00 0.00 C ATOM 0 H PHE A 13 -3.910 -2.741 -0.722 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.766 -0.402 0.727 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.744 -1.355 -1.036 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.541 -0.097 -1.961 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.201 -0.235 1.760 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.911 1.632 -1.887 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.008 1.500 3.069 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.715 3.366 -0.579 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.765 3.302 1.901 1.00 0.00 H new ATOM 248 N LEU A 14 -6.210 -0.923 -2.124 1.00 0.00 N ATOM 249 CA LEU A 14 -7.339 -0.443 -2.962 1.00 0.00 C ATOM 250 C LEU A 14 -8.608 -0.409 -2.136 1.00 0.00 C ATOM 251 O LEU A 14 -9.304 0.585 -2.086 1.00 0.00 O ATOM 252 CB LEU A 14 -7.443 -1.446 -4.111 1.00 0.00 C ATOM 253 CG LEU A 14 -7.028 -0.776 -5.428 1.00 0.00 C ATOM 254 CD1 LEU A 14 -5.852 0.179 -5.186 1.00 0.00 C ATOM 255 CD2 LEU A 14 -6.610 -1.857 -6.427 1.00 0.00 C ATOM 0 H LEU A 14 -5.773 -1.790 -2.438 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.185 0.568 -3.340 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.804 -2.306 -3.913 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.464 -1.819 -4.189 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.869 -0.207 -5.825 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.565 0.649 -6.127 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.148 0.947 -4.472 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.006 -0.380 -4.787 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.313 -1.390 -7.366 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.770 -2.422 -6.022 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.448 -2.531 -6.606 1.00 0.00 H new ATOM 267 N HIS A 15 -8.900 -1.467 -1.458 1.00 0.00 N ATOM 268 CA HIS A 15 -10.113 -1.458 -0.606 1.00 0.00 C ATOM 269 C HIS A 15 -9.999 -0.273 0.336 1.00 0.00 C ATOM 270 O HIS A 15 -10.979 0.287 0.785 1.00 0.00 O ATOM 271 CB HIS A 15 -10.096 -2.781 0.157 1.00 0.00 C ATOM 272 CG HIS A 15 -10.053 -3.922 -0.820 1.00 0.00 C ATOM 273 ND1 HIS A 15 -10.922 -4.007 -1.895 1.00 0.00 N ATOM 274 CD2 HIS A 15 -9.251 -5.033 -0.896 1.00 0.00 C ATOM 275 CE1 HIS A 15 -10.625 -5.134 -2.568 1.00 0.00 C ATOM 276 NE2 HIS A 15 -9.614 -5.797 -2.001 1.00 0.00 N ATOM 0 H HIS A 15 -8.361 -2.333 -1.452 1.00 0.00 H new ATOM 0 HA HIS A 15 -11.043 -1.364 -1.167 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -9.230 -2.821 0.818 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -10.982 -2.861 0.787 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.459 -5.277 -0.204 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.141 -5.462 -3.458 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.197 -6.675 -2.311 1.00 0.00 H new ATOM 284 N SER A 16 -8.792 0.131 0.599 1.00 0.00 N ATOM 285 CA SER A 16 -8.574 1.308 1.470 1.00 0.00 C ATOM 286 C SER A 16 -8.752 2.560 0.627 1.00 0.00 C ATOM 287 O SER A 16 -9.274 3.563 1.072 1.00 0.00 O ATOM 288 CB SER A 16 -7.136 1.185 1.969 1.00 0.00 C ATOM 289 OG SER A 16 -7.070 1.627 3.317 1.00 0.00 O ATOM 0 H SER A 16 -7.942 -0.308 0.244 1.00 0.00 H new ATOM 0 HA SER A 16 -9.269 1.361 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.800 0.151 1.896 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.470 1.781 1.345 1.00 0.00 H new ATOM 0 HG SER A 16 -7.518 2.495 3.399 1.00 0.00 H new ATOM 295 N ALA A 17 -8.340 2.489 -0.605 1.00 0.00 N ATOM 296 CA ALA A 17 -8.501 3.657 -1.508 1.00 0.00 C ATOM 297 C ALA A 17 -9.986 3.873 -1.781 1.00 0.00 C ATOM 298 O ALA A 17 -10.409 4.934 -2.196 1.00 0.00 O ATOM 299 CB ALA A 17 -7.753 3.285 -2.788 1.00 0.00 C ATOM 0 H ALA A 17 -7.898 1.672 -1.026 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.110 4.581 -1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.829 4.103 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.704 3.101 -2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.192 2.385 -3.218 1.00 0.00 H new ATOM 305 N LYS A 18 -10.782 2.873 -1.530 1.00 0.00 N ATOM 306 CA LYS A 18 -12.246 3.017 -1.752 1.00 0.00 C ATOM 307 C LYS A 18 -12.868 3.746 -0.562 1.00 0.00 C ATOM 308 O LYS A 18 -13.932 4.323 -0.653 1.00 0.00 O ATOM 309 CB LYS A 18 -12.775 1.584 -1.863 1.00 0.00 C ATOM 310 CG LYS A 18 -14.305 1.580 -1.766 1.00 0.00 C ATOM 311 CD LYS A 18 -14.912 1.745 -3.160 1.00 0.00 C ATOM 312 CE LYS A 18 -16.420 1.972 -3.029 1.00 0.00 C ATOM 313 NZ LYS A 18 -16.876 0.953 -2.044 1.00 0.00 N ATOM 0 H LYS A 18 -10.482 1.963 -1.181 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.487 3.596 -2.644 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.461 1.144 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.351 0.969 -1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.648 0.647 -1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -14.640 2.388 -1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.449 2.587 -3.674 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.717 0.858 -3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.639 2.982 -2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.923 1.848 -3.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.904 0.820 -2.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.392 0.051 -2.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.651 1.276 -1.081 1.00 0.00 H new ATOM 327 N LYS A 19 -12.200 3.724 0.553 1.00 0.00 N ATOM 328 CA LYS A 19 -12.731 4.419 1.760 1.00 0.00 C ATOM 329 C LYS A 19 -12.311 5.885 1.749 1.00 0.00 C ATOM 330 O LYS A 19 -12.894 6.718 2.414 1.00 0.00 O ATOM 331 CB LYS A 19 -12.110 3.687 2.947 1.00 0.00 C ATOM 332 CG LYS A 19 -12.384 2.189 2.820 1.00 0.00 C ATOM 333 CD LYS A 19 -12.982 1.669 4.127 1.00 0.00 C ATOM 334 CE LYS A 19 -12.039 2.003 5.288 1.00 0.00 C ATOM 335 NZ LYS A 19 -12.807 1.681 6.526 1.00 0.00 N ATOM 0 H LYS A 19 -11.305 3.253 0.684 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.820 4.403 1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.036 3.870 2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.526 4.066 3.880 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.070 2.003 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.460 1.657 2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.960 2.120 4.297 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.134 0.591 4.066 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.122 1.417 5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.748 3.053 5.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.222 1.886 7.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.671 2.259 6.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.065 0.673 6.523 1.00 0.00 H new ATOM 349 N PHE A 20 -11.302 6.202 0.997 1.00 0.00 N ATOM 350 CA PHE A 20 -10.831 7.617 0.935 1.00 0.00 C ATOM 351 C PHE A 20 -11.151 8.218 -0.437 1.00 0.00 C ATOM 352 O PHE A 20 -10.455 7.973 -1.401 1.00 0.00 O ATOM 353 CB PHE A 20 -9.316 7.559 1.153 1.00 0.00 C ATOM 354 CG PHE A 20 -8.988 6.540 2.221 1.00 0.00 C ATOM 355 CD1 PHE A 20 -9.723 6.513 3.414 1.00 0.00 C ATOM 356 CD2 PHE A 20 -7.951 5.622 2.017 1.00 0.00 C ATOM 357 CE1 PHE A 20 -9.419 5.567 4.402 1.00 0.00 C ATOM 358 CE2 PHE A 20 -7.648 4.677 3.005 1.00 0.00 C ATOM 359 CZ PHE A 20 -8.382 4.650 4.197 1.00 0.00 C ATOM 0 H PHE A 20 -10.778 5.545 0.419 1.00 0.00 H new ATOM 0 HA PHE A 20 -11.319 8.241 1.683 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -8.816 7.296 0.221 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.945 8.540 1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -10.523 7.221 3.572 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -7.385 5.643 1.098 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -9.985 5.546 5.322 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -6.848 3.969 2.847 1.00 0.00 H new ATOM 0 HZ PHE A 20 -8.148 3.921 4.959 1.00 0.00 H new HETATM 369 N NH2 A 21 -12.187 9.000 -0.565 1.00 0.00 N TER 372 NH2 A 21