USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 hydrogens (1 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 2 MET CE :methyl -120:sc= -0.1 (180deg=-0.7) USER MOD Single : A 5 ASN : amide:sc= -1.49! K(o=-1.5!,f=-0.64) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc= -0.768 (180deg=-0.923) USER MOD Single : A 10 LYS NZ :NH3+ -147:sc= -0.221 (180deg=-1.48!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -160:sc= -0.0146 (180deg=-0.296) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.791 -0.654 2.836 1.00 0.00 N ATOM 2 CA PRO A 1 2.801 -1.659 3.242 1.00 0.00 C ATOM 3 C PRO A 1 4.010 -1.571 2.321 1.00 0.00 C ATOM 4 O PRO A 1 5.136 -1.363 2.773 1.00 0.00 O ATOM 5 CB PRO A 1 2.159 -3.045 3.148 1.00 0.00 C ATOM 6 CG PRO A 1 0.722 -2.790 2.807 1.00 0.00 C ATOM 7 CD PRO A 1 0.631 -1.364 2.236 1.00 0.00 C ATOM 0 H2 PRO A 1 2.192 -0.000 2.164 1.00 0.00 H new ATOM 0 H3 PRO A 1 1.492 -0.106 3.643 1.00 0.00 H new ATOM 0 HA PRO A 1 3.134 -1.475 4.263 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.643 -3.652 2.383 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.250 -3.586 4.090 1.00 0.00 H new ATOM 0 HG2 PRO A 1 0.365 -3.519 2.079 1.00 0.00 H new ATOM 0 HG3 PRO A 1 0.094 -2.890 3.692 1.00 0.00 H new ATOM 0 HD2 PRO A 1 0.686 -1.367 1.147 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -0.311 -0.887 2.506 1.00 0.00 H new ATOM 17 N MET A 2 3.772 -1.738 1.026 1.00 0.00 N ATOM 18 CA MET A 2 4.851 -1.686 0.045 1.00 0.00 C ATOM 19 C MET A 2 5.607 -0.364 0.132 1.00 0.00 C ATOM 20 O MET A 2 6.806 -0.301 -0.157 1.00 0.00 O ATOM 21 CB MET A 2 4.283 -1.855 -1.364 1.00 0.00 C ATOM 22 CG MET A 2 3.459 -3.145 -1.424 1.00 0.00 C ATOM 23 SD MET A 2 1.782 -2.828 -0.805 1.00 0.00 S ATOM 24 CE MET A 2 1.164 -1.925 -2.247 1.00 0.00 C ATOM 0 H MET A 2 2.847 -1.910 0.631 1.00 0.00 H new ATOM 0 HA MET A 2 5.545 -2.498 0.262 1.00 0.00 H new ATOM 0 HB2 MET A 2 3.660 -0.999 -1.623 1.00 0.00 H new ATOM 0 HB3 MET A 2 5.092 -1.892 -2.093 1.00 0.00 H new ATOM 0 HG2 MET A 2 3.415 -3.513 -2.449 1.00 0.00 H new ATOM 0 HG3 MET A 2 3.937 -3.922 -0.827 1.00 0.00 H new ATOM 0 HE1 MET A 2 0.862 -0.922 -1.946 1.00 0.00 H new ATOM 0 HE2 MET A 2 1.951 -1.857 -2.998 1.00 0.00 H new ATOM 0 HE3 MET A 2 0.307 -2.452 -2.666 1.00 0.00 H new ATOM 34 N ALA A 3 4.905 0.689 0.529 1.00 0.00 N ATOM 35 CA ALA A 3 5.526 2.001 0.645 1.00 0.00 C ATOM 36 C ALA A 3 6.737 1.926 1.564 1.00 0.00 C ATOM 37 O ALA A 3 7.791 2.485 1.259 1.00 0.00 O ATOM 38 CB ALA A 3 4.521 3.012 1.196 1.00 0.00 C ATOM 0 H ALA A 3 3.915 0.662 0.774 1.00 0.00 H new ATOM 0 HA ALA A 3 5.849 2.324 -0.345 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.996 3.989 1.279 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.667 3.080 0.523 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.182 2.689 2.180 1.00 0.00 H new ATOM 44 N ARG A 4 6.587 1.222 2.680 1.00 0.00 N ATOM 45 CA ARG A 4 7.691 1.074 3.617 1.00 0.00 C ATOM 46 C ARG A 4 8.856 0.389 2.916 1.00 0.00 C ATOM 47 O ARG A 4 10.014 0.771 3.084 1.00 0.00 O ATOM 48 CB ARG A 4 7.253 0.258 4.833 1.00 0.00 C ATOM 49 CG ARG A 4 8.169 0.585 6.016 1.00 0.00 C ATOM 50 CD ARG A 4 7.864 -0.337 7.206 1.00 0.00 C ATOM 51 NE ARG A 4 6.501 -0.859 7.123 1.00 0.00 N ATOM 52 CZ ARG A 4 5.899 -1.412 8.182 1.00 0.00 C ATOM 53 NH1 ARG A 4 4.668 -1.845 8.075 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 6.545 -1.517 9.313 1.00 0.00 N ATOM 0 H ARG A 4 5.725 0.751 2.954 1.00 0.00 H new ATOM 0 HA ARG A 4 8.004 2.060 3.962 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.218 0.487 5.085 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.298 -0.807 4.606 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.211 0.471 5.718 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.034 1.626 6.311 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.574 -1.164 7.223 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.992 0.212 8.139 1.00 0.00 H new ATOM 0 HE ARG A 4 5.998 -0.800 6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.173 -1.760 7.187 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.204 -2.267 8.879 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.504 -1.178 9.386 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.090 -1.938 10.123 1.00 0.00 H new ATOM 68 N ASN A 5 8.540 -0.616 2.112 1.00 0.00 N ATOM 69 CA ASN A 5 9.573 -1.330 1.376 1.00 0.00 C ATOM 70 C ASN A 5 10.222 -0.395 0.369 1.00 0.00 C ATOM 71 O ASN A 5 11.442 -0.401 0.205 1.00 0.00 O ATOM 72 CB ASN A 5 8.983 -2.541 0.645 1.00 0.00 C ATOM 73 CG ASN A 5 10.095 -3.455 0.134 1.00 0.00 C ATOM 74 OD1 ASN A 5 9.849 -4.627 -0.153 1.00 0.00 O ATOM 75 ND2 ASN A 5 11.304 -2.997 0.008 1.00 0.00 N ATOM 0 H ASN A 5 7.590 -0.952 1.954 1.00 0.00 H new ATOM 0 HA ASN A 5 10.321 -1.684 2.086 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.329 -3.096 1.318 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.369 -2.205 -0.190 1.00 0.00 H new ATOM 0 HD21 ASN A 5 12.048 -3.608 -0.328 1.00 0.00 H new ATOM 0 HD22 ASN A 5 11.509 -2.026 0.245 1.00 0.00 H new ATOM 82 N LYS A 6 9.404 0.401 -0.307 1.00 0.00 N ATOM 83 CA LYS A 6 9.923 1.329 -1.302 1.00 0.00 C ATOM 84 C LYS A 6 10.933 2.284 -0.671 1.00 0.00 C ATOM 85 O LYS A 6 12.029 2.479 -1.204 1.00 0.00 O ATOM 86 CB LYS A 6 8.775 2.129 -1.934 1.00 0.00 C ATOM 87 CG LYS A 6 8.901 2.113 -3.463 1.00 0.00 C ATOM 88 CD LYS A 6 10.265 2.671 -3.886 1.00 0.00 C ATOM 89 CE LYS A 6 10.307 2.878 -5.411 1.00 0.00 C ATOM 90 NZ LYS A 6 9.151 2.190 -6.063 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.391 0.423 -0.187 1.00 0.00 H new ATOM 0 HA LYS A 6 10.425 0.752 -2.079 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.817 1.703 -1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.794 3.156 -1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.785 1.095 -3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.103 2.707 -3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.452 3.617 -3.378 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.056 1.985 -3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.281 3.943 -5.641 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.243 2.489 -5.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.282 2.193 -7.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.095 1.208 -5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.270 2.689 -5.825 1.00 0.00 H new ATOM 104 N ILE A 7 10.573 2.871 0.467 1.00 0.00 N ATOM 105 CA ILE A 7 11.484 3.790 1.140 1.00 0.00 C ATOM 106 C ILE A 7 12.677 3.007 1.677 1.00 0.00 C ATOM 107 O ILE A 7 13.801 3.508 1.702 1.00 0.00 O ATOM 108 CB ILE A 7 10.775 4.546 2.275 1.00 0.00 C ATOM 109 CG1 ILE A 7 10.153 3.551 3.254 1.00 0.00 C ATOM 110 CG2 ILE A 7 9.668 5.429 1.686 1.00 0.00 C ATOM 111 CD1 ILE A 7 9.409 4.303 4.356 1.00 0.00 C ATOM 0 H ILE A 7 9.677 2.731 0.934 1.00 0.00 H new ATOM 0 HA ILE A 7 11.830 4.534 0.422 1.00 0.00 H new ATOM 0 HB ILE A 7 11.503 5.164 2.800 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.467 2.889 2.726 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.930 2.923 3.691 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.164 5.966 2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.105 6.145 0.990 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.947 4.805 1.159 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.968 3.588 5.050 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.106 4.947 4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.621 4.912 3.913 1.00 0.00 H new ATOM 123 N LEU A 8 12.430 1.762 2.073 1.00 0.00 N ATOM 124 CA LEU A 8 13.503 0.913 2.571 1.00 0.00 C ATOM 125 C LEU A 8 14.536 0.730 1.467 1.00 0.00 C ATOM 126 O LEU A 8 15.741 0.853 1.699 1.00 0.00 O ATOM 127 CB LEU A 8 12.944 -0.450 3.019 1.00 0.00 C ATOM 128 CG LEU A 8 14.055 -1.515 3.027 1.00 0.00 C ATOM 129 CD1 LEU A 8 15.137 -1.113 4.031 1.00 0.00 C ATOM 130 CD2 LEU A 8 13.458 -2.866 3.437 1.00 0.00 C ATOM 0 H LEU A 8 11.509 1.324 2.059 1.00 0.00 H new ATOM 0 HA LEU A 8 13.973 1.383 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.510 -0.362 4.015 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.142 -0.758 2.348 1.00 0.00 H new ATOM 0 HG LEU A 8 14.493 -1.595 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.925 -1.866 4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.559 -0.149 3.745 1.00 0.00 H new ATOM 0 HD13 LEU A 8 14.699 -1.036 5.026 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.242 -3.623 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.024 -2.784 4.433 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.683 -3.152 2.726 1.00 0.00 H new ATOM 142 N GLY A 9 14.060 0.451 0.259 1.00 0.00 N ATOM 143 CA GLY A 9 14.955 0.262 -0.875 1.00 0.00 C ATOM 144 C GLY A 9 15.913 1.438 -0.984 1.00 0.00 C ATOM 145 O GLY A 9 17.072 1.281 -1.375 1.00 0.00 O ATOM 0 H GLY A 9 13.069 0.351 0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.516 -0.665 -0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.376 0.168 -1.794 1.00 0.00 H new ATOM 149 N LYS A 10 15.422 2.615 -0.628 1.00 0.00 N ATOM 150 CA LYS A 10 16.239 3.819 -0.677 1.00 0.00 C ATOM 151 C LYS A 10 17.458 3.652 0.217 1.00 0.00 C ATOM 152 O LYS A 10 18.548 4.130 -0.098 1.00 0.00 O ATOM 153 CB LYS A 10 15.417 5.031 -0.225 1.00 0.00 C ATOM 154 CG LYS A 10 16.205 6.316 -0.492 1.00 0.00 C ATOM 155 CD LYS A 10 16.820 6.835 0.817 1.00 0.00 C ATOM 156 CE LYS A 10 15.740 7.515 1.665 1.00 0.00 C ATOM 157 NZ LYS A 10 15.041 8.545 0.857 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.466 2.763 -0.303 1.00 0.00 H new ATOM 0 HA LYS A 10 16.570 3.982 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.467 5.058 -0.759 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.184 4.949 0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.991 6.125 -1.223 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.548 7.073 -0.920 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.265 6.010 1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.621 7.541 0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.025 6.774 2.023 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.191 7.974 2.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.756 9.334 1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.680 8.897 0.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.197 8.127 0.417 1.00 0.00 H new ATOM 171 N ILE A 11 17.266 2.968 1.332 1.00 0.00 N ATOM 172 CA ILE A 11 18.353 2.737 2.270 1.00 0.00 C ATOM 173 C ILE A 11 19.348 1.728 1.694 1.00 0.00 C ATOM 174 O ILE A 11 20.539 1.761 2.018 1.00 0.00 O ATOM 175 CB ILE A 11 17.802 2.206 3.607 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.447 2.856 3.934 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.792 2.515 4.731 1.00 0.00 C ATOM 178 CD1 ILE A 11 16.630 4.354 4.175 1.00 0.00 C ATOM 0 H ILE A 11 16.372 2.564 1.610 1.00 0.00 H new ATOM 0 HA ILE A 11 18.863 3.685 2.442 1.00 0.00 H new ATOM 0 HB ILE A 11 17.664 1.128 3.518 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.749 2.694 3.113 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.013 2.388 4.818 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.399 2.138 5.675 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.747 2.034 4.517 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.936 3.593 4.802 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.665 4.806 4.406 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.312 4.507 5.011 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.043 4.819 3.280 1.00 0.00 H new ATOM 190 N LEU A 12 18.859 0.827 0.845 1.00 0.00 N ATOM 191 CA LEU A 12 19.724 -0.191 0.252 1.00 0.00 C ATOM 192 C LEU A 12 20.863 0.450 -0.512 1.00 0.00 C ATOM 193 O LEU A 12 22.009 0.012 -0.422 1.00 0.00 O ATOM 194 CB LEU A 12 18.933 -1.109 -0.694 1.00 0.00 C ATOM 195 CG LEU A 12 18.278 -2.256 0.099 1.00 0.00 C ATOM 196 CD1 LEU A 12 19.351 -3.254 0.559 1.00 0.00 C ATOM 197 CD2 LEU A 12 17.553 -1.696 1.326 1.00 0.00 C ATOM 0 H LEU A 12 17.882 0.780 0.555 1.00 0.00 H new ATOM 0 HA LEU A 12 20.129 -0.789 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.167 -0.534 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.597 -1.517 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 12 17.561 -2.763 -0.547 1.00 0.00 H new ATOM 0 HD11 LEU A 12 18.880 -4.062 1.119 1.00 0.00 H new ATOM 0 HD12 LEU A 12 19.862 -3.665 -0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.073 -2.744 1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.093 -2.513 1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.268 -1.179 1.967 1.00 0.00 H new ATOM 0 HD23 LEU A 12 16.782 -0.996 1.005 1.00 0.00 H new ATOM 209 N ARG A 13 20.545 1.488 -1.265 1.00 0.00 N ATOM 210 CA ARG A 13 21.560 2.178 -2.047 1.00 0.00 C ATOM 211 C ARG A 13 22.666 2.654 -1.120 1.00 0.00 C ATOM 212 O ARG A 13 23.848 2.580 -1.450 1.00 0.00 O ATOM 213 CB ARG A 13 20.946 3.372 -2.790 1.00 0.00 C ATOM 214 CG ARG A 13 19.429 3.174 -2.946 1.00 0.00 C ATOM 215 CD ARG A 13 19.119 1.877 -3.709 1.00 0.00 C ATOM 216 NE ARG A 13 20.189 1.555 -4.651 1.00 0.00 N ATOM 217 CZ ARG A 13 19.964 0.803 -5.725 1.00 0.00 C ATOM 218 NH1 ARG A 13 20.928 0.590 -6.574 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 18.783 0.274 -5.919 1.00 0.00 N ATOM 0 H ARG A 13 19.603 1.870 -1.353 1.00 0.00 H new ATOM 0 HA ARG A 13 21.972 1.490 -2.786 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.146 4.293 -2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.410 3.477 -3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.960 3.143 -1.963 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.000 4.024 -3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.993 1.057 -3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.177 1.983 -4.246 1.00 0.00 H new ATOM 0 HE ARG A 13 21.128 1.915 -4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.849 0.999 -6.413 1.00 0.00 H new ATOM 0 HH12 ARG A 13 20.763 0.014 -7.400 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.034 0.438 -5.246 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.611 -0.302 -6.743 1.00 0.00 H new ATOM 233 N LYS A 14 22.274 3.112 0.058 1.00 0.00 N ATOM 234 CA LYS A 14 23.239 3.564 1.045 1.00 0.00 C ATOM 235 C LYS A 14 23.934 2.342 1.620 1.00 0.00 C ATOM 236 O LYS A 14 25.161 2.300 1.750 1.00 0.00 O ATOM 237 CB LYS A 14 22.539 4.344 2.165 1.00 0.00 C ATOM 238 CG LYS A 14 21.274 5.025 1.622 1.00 0.00 C ATOM 239 CD LYS A 14 21.658 6.056 0.550 1.00 0.00 C ATOM 240 CE LYS A 14 20.411 6.472 -0.236 1.00 0.00 C ATOM 241 NZ LYS A 14 20.676 7.750 -0.952 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.300 3.180 0.352 1.00 0.00 H new ATOM 0 HA LYS A 14 23.964 4.228 0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 14 22.277 3.669 2.980 1.00 0.00 H new ATOM 0 HB3 LYS A 14 23.217 5.092 2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.602 4.279 1.198 1.00 0.00 H new ATOM 0 HG3 LYS A 14 20.736 5.514 2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 14 22.113 6.929 1.018 1.00 0.00 H new ATOM 0 HD3 LYS A 14 22.401 5.633 -0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 14 20.141 5.693 -0.949 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.565 6.591 0.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 19.829 8.031 -1.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 20.913 8.492 -0.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 21.472 7.621 -1.609 1.00 0.00 H new ATOM 255 N ILE A 15 23.130 1.340 1.943 1.00 0.00 N ATOM 256 CA ILE A 15 23.654 0.101 2.483 1.00 0.00 C ATOM 257 C ILE A 15 24.654 -0.492 1.501 1.00 0.00 C ATOM 258 O ILE A 15 25.724 -0.948 1.895 1.00 0.00 O ATOM 259 CB ILE A 15 22.508 -0.890 2.732 1.00 0.00 C ATOM 260 CG1 ILE A 15 21.698 -0.443 3.958 1.00 0.00 C ATOM 261 CG2 ILE A 15 23.073 -2.296 2.962 1.00 0.00 C ATOM 262 CD1 ILE A 15 22.324 -1.006 5.232 1.00 0.00 C ATOM 0 H ILE A 15 22.115 1.363 1.840 1.00 0.00 H new ATOM 0 HA ILE A 15 24.153 0.301 3.431 1.00 0.00 H new ATOM 0 HB ILE A 15 21.855 -0.911 1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 15 21.669 0.645 4.008 1.00 0.00 H new ATOM 0 HG13 ILE A 15 20.667 -0.786 3.868 1.00 0.00 H new ATOM 0 HG21 ILE A 15 22.254 -2.993 3.138 1.00 0.00 H new ATOM 0 HG22 ILE A 15 23.635 -2.611 2.083 1.00 0.00 H new ATOM 0 HG23 ILE A 15 23.733 -2.286 3.829 1.00 0.00 H new ATOM 0 HD11 ILE A 15 21.743 -0.684 6.096 1.00 0.00 H new ATOM 0 HD12 ILE A 15 22.330 -2.095 5.184 1.00 0.00 H new ATOM 0 HD13 ILE A 15 23.347 -0.642 5.326 1.00 0.00 H new ATOM 274 N ALA A 16 24.303 -0.473 0.221 1.00 0.00 N ATOM 275 CA ALA A 16 25.180 -1.009 -0.812 1.00 0.00 C ATOM 276 C ALA A 16 26.532 -0.317 -0.754 1.00 0.00 C ATOM 277 O ALA A 16 27.578 -0.973 -0.765 1.00 0.00 O ATOM 278 CB ALA A 16 24.554 -0.800 -2.194 1.00 0.00 C ATOM 0 H ALA A 16 23.422 -0.094 -0.125 1.00 0.00 H new ATOM 0 HA ALA A 16 25.315 -2.077 -0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 16 25.217 -1.204 -2.959 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.593 -1.313 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.405 0.266 -2.369 1.00 0.00 H new ATOM 284 N ALA A 17 26.507 1.007 -0.676 1.00 0.00 N ATOM 285 CA ALA A 17 27.743 1.770 -0.596 1.00 0.00 C ATOM 286 C ALA A 17 28.461 1.427 0.699 1.00 0.00 C ATOM 287 O ALA A 17 29.679 1.242 0.725 1.00 0.00 O ATOM 288 CB ALA A 17 27.450 3.271 -0.641 1.00 0.00 C ATOM 0 H ALA A 17 25.655 1.568 -0.667 1.00 0.00 H new ATOM 0 HA ALA A 17 28.374 1.514 -1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 17 28.386 3.826 -0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.943 3.515 -1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.812 3.542 0.200 1.00 0.00 H new ATOM 294 N PHE A 18 27.688 1.338 1.771 1.00 0.00 N ATOM 295 CA PHE A 18 28.241 1.006 3.076 1.00 0.00 C ATOM 296 C PHE A 18 28.774 -0.426 3.066 1.00 0.00 C ATOM 297 O PHE A 18 29.894 -0.692 3.503 1.00 0.00 O ATOM 298 CB PHE A 18 27.151 1.172 4.142 1.00 0.00 C ATOM 299 CG PHE A 18 27.455 0.314 5.353 1.00 0.00 C ATOM 300 CD1 PHE A 18 26.842 -0.935 5.509 1.00 0.00 C ATOM 301 CD2 PHE A 18 28.355 0.773 6.322 1.00 0.00 C ATOM 302 CE1 PHE A 18 27.125 -1.721 6.634 1.00 0.00 C ATOM 303 CE2 PHE A 18 28.637 -0.014 7.447 1.00 0.00 C ATOM 304 CZ PHE A 18 28.025 -1.263 7.601 1.00 0.00 C ATOM 0 H PHE A 18 26.679 1.490 1.764 1.00 0.00 H new ATOM 0 HA PHE A 18 29.069 1.676 3.308 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.082 2.218 4.439 1.00 0.00 H new ATOM 0 HB3 PHE A 18 26.183 0.894 3.726 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.150 -1.293 4.761 1.00 0.00 H new ATOM 0 HD2 PHE A 18 28.832 1.734 6.203 1.00 0.00 H new ATOM 0 HE1 PHE A 18 26.647 -2.682 6.754 1.00 0.00 H new ATOM 0 HE2 PHE A 18 29.328 0.344 8.196 1.00 0.00 H new ATOM 0 HZ PHE A 18 28.247 -1.872 8.465 1.00 0.00 H new ATOM 314 N LYS A 19 27.964 -1.341 2.556 1.00 0.00 N ATOM 315 CA LYS A 19 28.348 -2.745 2.481 1.00 0.00 C ATOM 316 C LYS A 19 29.483 -2.926 1.472 1.00 0.00 C ATOM 317 O LYS A 19 29.327 -3.618 0.462 1.00 0.00 O ATOM 318 CB LYS A 19 27.137 -3.593 2.072 1.00 0.00 C ATOM 319 CG LYS A 19 27.200 -4.960 2.764 1.00 0.00 C ATOM 320 CD LYS A 19 26.884 -4.795 4.253 1.00 0.00 C ATOM 321 CE LYS A 19 26.659 -6.175 4.885 1.00 0.00 C ATOM 322 NZ LYS A 19 25.345 -6.714 4.446 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.035 -1.138 2.187 1.00 0.00 H new ATOM 0 HA LYS A 19 28.696 -3.072 3.461 1.00 0.00 H new ATOM 0 HB2 LYS A 19 26.214 -3.080 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 19 27.122 -3.724 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 19 26.488 -5.645 2.304 1.00 0.00 H new ATOM 0 HG3 LYS A 19 28.190 -5.398 2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 19 27.705 -4.283 4.755 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.996 -4.176 4.381 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.459 -6.855 4.593 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.687 -6.098 5.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 25.036 -7.456 5.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.642 -5.947 4.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 25.436 -7.117 3.491 1.00 0.00 H new HETATM 336 N NH2 A 20 30.623 -2.337 1.684 1.00 0.00 N TER 338 NH2 A 20