USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 hydrogens (0 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+ -168:sc= 0 (180deg=-0.105) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0333 X(o=-0.033,f=-0.055) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -4.91! C(o=-6.8!,f=-4.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 1.171 0.496 -2.377 1.00 0.00 C ATOM 4 O LYS A 1 1.574 1.345 -3.171 1.00 0.00 O ATOM 5 CB LYS A 1 2.683 -1.379 -1.504 1.00 0.00 C ATOM 6 CG LYS A 1 3.819 -1.294 -2.525 1.00 0.00 C ATOM 7 CD LYS A 1 4.999 -2.174 -2.108 1.00 0.00 C ATOM 8 CE LYS A 1 6.109 -2.137 -3.160 1.00 0.00 C ATOM 9 NZ LYS A 1 6.098 -3.376 -3.970 1.00 0.00 N ATOM 0 H1 LYS A 1 1.978 -0.138 0.797 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.832 0.909 0.109 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.628 -0.772 -0.014 1.00 0.00 H new ATOM 0 HA LYS A 1 2.915 0.689 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.060 -1.795 -0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.913 -2.059 -1.868 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.456 -1.606 -3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.149 -0.260 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.390 -1.834 -1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.660 -3.200 -1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.975 -1.271 -3.808 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.077 -2.023 -2.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.858 -3.334 -4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.248 -4.197 -3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.180 -3.468 -4.451 1.00 0.00 H new ATOM 23 N ASN A 2 -0.033 -0.056 -2.416 1.00 0.00 N ATOM 24 CA ASN A 2 -0.995 0.320 -3.438 1.00 0.00 C ATOM 25 C ASN A 2 -1.959 1.361 -2.866 1.00 0.00 C ATOM 26 O ASN A 2 -3.122 1.421 -3.264 1.00 0.00 O ATOM 27 CB ASN A 2 -1.818 -0.888 -3.890 1.00 0.00 C ATOM 28 CG ASN A 2 -2.291 -0.720 -5.336 1.00 0.00 C ATOM 29 OD1 ASN A 2 -1.608 -1.070 -6.284 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.494 -0.166 -5.450 1.00 0.00 N ATOM 0 H ASN A 2 -0.364 -0.760 -1.757 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.444 0.720 -4.289 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.218 -1.794 -3.803 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.680 -1.012 -3.234 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.899 -0.011 -6.373 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.013 0.104 -4.614 1.00 0.00 H new ATOM 37 N LEU A 3 -1.441 2.156 -1.942 1.00 0.00 N ATOM 38 CA LEU A 3 -2.241 3.193 -1.312 1.00 0.00 C ATOM 39 C LEU A 3 -1.316 4.190 -0.611 1.00 0.00 C ATOM 40 O LEU A 3 -1.599 4.628 0.503 1.00 0.00 O ATOM 41 CB LEU A 3 -3.289 2.571 -0.386 1.00 0.00 C ATOM 42 CG LEU A 3 -4.673 3.224 -0.407 1.00 0.00 C ATOM 43 CD1 LEU A 3 -4.590 4.698 -0.007 1.00 0.00 C ATOM 44 CD2 LEU A 3 -5.347 3.036 -1.767 1.00 0.00 C ATOM 0 H LEU A 3 -0.477 2.103 -1.614 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.801 3.751 -2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.401 1.520 -0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.909 2.604 0.635 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.298 2.725 0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.587 5.138 -0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.181 4.779 1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.943 5.229 -0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.329 3.509 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.733 3.493 -2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.460 1.972 -1.973 1.00 0.00 H new ATOM 56 N ARG A 4 -0.228 4.519 -1.293 1.00 0.00 N ATOM 57 CA ARG A 4 0.740 5.457 -0.750 1.00 0.00 C ATOM 58 C ARG A 4 0.586 6.825 -1.418 1.00 0.00 C ATOM 59 O ARG A 4 1.342 7.163 -2.328 1.00 0.00 O ATOM 60 CB ARG A 4 2.170 4.953 -0.957 1.00 0.00 C ATOM 61 CG ARG A 4 2.778 4.473 0.362 1.00 0.00 C ATOM 62 CD ARG A 4 3.678 3.255 0.139 1.00 0.00 C ATOM 63 NE ARG A 4 5.075 3.586 0.497 1.00 0.00 N ATOM 64 CZ ARG A 4 6.103 2.735 0.378 1.00 0.00 C ATOM 65 NH1 ARG A 4 5.897 1.497 -0.090 1.00 0.00 N ATOM 66 NH2 ARG A 4 7.338 3.122 0.727 1.00 0.00 N ATOM 0 H ARG A 4 0.004 4.153 -2.216 1.00 0.00 H new ATOM 0 HA ARG A 4 0.550 5.548 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.171 4.137 -1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.784 5.751 -1.375 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.356 5.279 0.815 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.982 4.219 1.062 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.328 2.418 0.743 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.626 2.940 -0.903 1.00 0.00 H new ATOM 0 HE ARG A 4 5.268 4.521 0.857 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.957 1.202 -0.356 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.680 0.849 -0.181 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.495 4.065 1.083 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.120 2.474 0.636 1.00 0.00 H new ATOM 80 N ARG A 5 -0.396 7.574 -0.940 1.00 0.00 N ATOM 81 CA ARG A 5 -0.659 8.897 -1.480 1.00 0.00 C ATOM 82 C ARG A 5 -1.351 8.789 -2.840 1.00 0.00 C ATOM 83 O ARG A 5 -1.648 9.801 -3.472 1.00 0.00 O ATOM 84 CB ARG A 5 0.638 9.694 -1.638 1.00 0.00 C ATOM 85 CG ARG A 5 1.515 9.567 -0.391 1.00 0.00 C ATOM 86 CD ARG A 5 1.076 10.556 0.691 1.00 0.00 C ATOM 87 NE ARG A 5 2.180 10.778 1.652 1.00 0.00 N ATOM 88 CZ ARG A 5 3.167 11.665 1.468 1.00 0.00 C ATOM 89 NH1 ARG A 5 3.195 12.418 0.360 1.00 0.00 N ATOM 90 NH2 ARG A 5 4.127 11.800 2.393 1.00 0.00 N ATOM 0 H ARG A 5 -1.020 7.290 -0.184 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.310 9.418 -0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.185 9.336 -2.510 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.405 10.743 -1.817 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.458 8.550 -0.004 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.557 9.750 -0.655 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.785 11.502 0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.200 10.171 1.213 1.00 0.00 H new ATOM 0 HE ARG A 5 2.190 10.221 2.507 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.464 12.316 -0.344 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.947 13.093 0.221 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.106 11.228 3.237 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.879 12.475 2.253 1.00 0.00 H new ATOM 104 N ILE A 6 -1.589 7.551 -3.250 1.00 0.00 N ATOM 105 CA ILE A 6 -2.241 7.297 -4.523 1.00 0.00 C ATOM 106 C ILE A 6 -3.242 8.418 -4.811 1.00 0.00 C ATOM 107 O ILE A 6 -3.418 8.817 -5.961 1.00 0.00 O ATOM 108 CB ILE A 6 -2.863 5.899 -4.537 1.00 0.00 C ATOM 109 CG1 ILE A 6 -1.783 4.818 -4.466 1.00 0.00 C ATOM 110 CG2 ILE A 6 -3.777 5.717 -5.750 1.00 0.00 C ATOM 111 CD1 ILE A 6 -2.267 3.516 -5.106 1.00 0.00 C ATOM 0 H ILE A 6 -1.342 6.714 -2.723 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.511 7.304 -5.333 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.484 5.793 -3.648 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.883 5.164 -4.974 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.512 4.637 -3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.206 4.715 -5.735 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.578 6.455 -5.716 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.199 5.851 -6.664 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.480 2.765 -5.042 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.153 3.159 -4.580 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.514 3.695 -6.153 1.00 0.00 H new ATOM 123 N THR A 7 -3.872 8.894 -3.747 1.00 0.00 N ATOM 124 CA THR A 7 -4.850 9.961 -3.871 1.00 0.00 C ATOM 125 C THR A 7 -4.409 10.967 -4.935 1.00 0.00 C ATOM 126 O THR A 7 -5.242 11.535 -5.641 1.00 0.00 O ATOM 127 CB THR A 7 -5.046 10.585 -2.488 1.00 0.00 C ATOM 128 OG1 THR A 7 -6.294 10.060 -2.043 1.00 0.00 O ATOM 129 CG2 THR A 7 -5.282 12.096 -2.556 1.00 0.00 C ATOM 0 H THR A 7 -3.724 8.560 -2.795 1.00 0.00 H new ATOM 0 HA THR A 7 -5.813 9.578 -4.210 1.00 0.00 H new ATOM 0 HB THR A 7 -4.171 10.380 -1.871 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.498 10.412 -1.152 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.415 12.489 -1.548 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.423 12.578 -3.023 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.176 12.298 -3.145 1.00 0.00 H new ATOM 137 N ARG A 8 -3.101 11.158 -5.018 1.00 0.00 N ATOM 138 CA ARG A 8 -2.539 12.087 -5.984 1.00 0.00 C ATOM 139 C ARG A 8 -2.807 11.597 -7.409 1.00 0.00 C ATOM 140 O ARG A 8 -3.268 12.361 -8.256 1.00 0.00 O ATOM 141 CB ARG A 8 -1.031 12.246 -5.783 1.00 0.00 C ATOM 142 CG ARG A 8 -0.305 10.918 -6.005 1.00 0.00 C ATOM 143 CD ARG A 8 1.130 10.983 -5.477 1.00 0.00 C ATOM 144 NE ARG A 8 1.978 10.005 -6.194 1.00 0.00 N ATOM 145 CZ ARG A 8 2.394 10.156 -7.458 1.00 0.00 C ATOM 146 NH1 ARG A 8 2.044 11.247 -8.153 1.00 0.00 N ATOM 147 NH2 ARG A 8 3.161 9.216 -8.028 1.00 0.00 N ATOM 0 H ARG A 8 -2.413 10.685 -4.432 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.018 13.054 -5.831 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.645 12.995 -6.474 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.831 12.610 -4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.845 10.116 -5.503 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.295 10.678 -7.068 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.529 11.989 -5.609 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.143 10.773 -4.408 1.00 0.00 H new ATOM 0 HE ARG A 8 2.264 9.163 -5.694 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.461 11.963 -7.719 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.361 11.362 -9.116 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.428 8.386 -7.499 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.478 9.331 -8.991 1.00 0.00 H new ATOM 161 N LYS A 9 -2.508 10.325 -7.629 1.00 0.00 N ATOM 162 CA LYS A 9 -2.711 9.724 -8.936 1.00 0.00 C ATOM 163 C LYS A 9 -4.207 9.709 -9.259 1.00 0.00 C ATOM 164 O LYS A 9 -4.595 9.798 -10.423 1.00 0.00 O ATOM 165 CB LYS A 9 -2.055 8.343 -8.999 1.00 0.00 C ATOM 166 CG LYS A 9 -0.554 8.461 -9.269 1.00 0.00 C ATOM 167 CD LYS A 9 -0.108 7.457 -10.334 1.00 0.00 C ATOM 168 CE LYS A 9 0.569 6.243 -9.693 1.00 0.00 C ATOM 169 NZ LYS A 9 1.839 5.932 -10.386 1.00 0.00 N ATOM 0 H LYS A 9 -2.127 9.694 -6.924 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.223 10.319 -9.708 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.219 7.815 -8.059 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.524 7.749 -9.784 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.318 9.473 -9.597 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.000 8.288 -8.346 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.970 7.132 -10.916 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.582 7.939 -11.027 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.762 6.441 -8.639 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.097 5.382 -9.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.285 5.106 -9.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.646 5.722 -11.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.479 6.749 -10.321 1.00 0.00 H new ATOM 183 N ILE A 10 -5.006 9.597 -8.208 1.00 0.00 N ATOM 184 CA ILE A 10 -6.450 9.569 -8.366 1.00 0.00 C ATOM 185 C ILE A 10 -6.909 10.859 -9.048 1.00 0.00 C ATOM 186 O ILE A 10 -7.646 10.817 -10.032 1.00 0.00 O ATOM 187 CB ILE A 10 -7.131 9.310 -7.020 1.00 0.00 C ATOM 188 CG1 ILE A 10 -6.518 8.095 -6.321 1.00 0.00 C ATOM 189 CG2 ILE A 10 -8.645 9.171 -7.190 1.00 0.00 C ATOM 190 CD1 ILE A 10 -7.171 6.798 -6.801 1.00 0.00 C ATOM 0 H ILE A 10 -4.681 9.525 -7.244 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.747 8.743 -9.012 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.957 10.173 -6.377 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.446 8.061 -6.517 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.642 8.191 -5.242 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.105 8.987 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -9.049 10.090 -7.615 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.861 8.337 -7.857 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.716 5.950 -6.288 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.238 6.825 -6.582 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.024 6.693 -7.876 1.00 0.00 H new ATOM 202 N ILE A 11 -6.454 11.976 -8.499 1.00 0.00 N ATOM 203 CA ILE A 11 -6.808 13.276 -9.043 1.00 0.00 C ATOM 204 C ILE A 11 -6.132 13.457 -10.403 1.00 0.00 C ATOM 205 O ILE A 11 -6.689 14.090 -11.299 1.00 0.00 O ATOM 206 CB ILE A 11 -6.479 14.384 -8.041 1.00 0.00 C ATOM 207 CG1 ILE A 11 -4.981 14.420 -7.735 1.00 0.00 C ATOM 208 CG2 ILE A 11 -7.320 14.241 -6.770 1.00 0.00 C ATOM 209 CD1 ILE A 11 -4.605 15.697 -6.981 1.00 0.00 C ATOM 0 H ILE A 11 -5.843 12.007 -7.683 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.883 13.338 -9.210 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.738 15.341 -8.493 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.707 13.549 -7.140 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.415 14.363 -8.665 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.067 15.041 -6.074 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.378 14.303 -7.025 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.115 13.277 -6.305 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.534 15.697 -6.776 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.858 16.566 -7.588 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.154 15.739 -6.040 1.00 0.00 H new ATOM 221 N HIS A 12 -4.940 12.889 -10.516 1.00 0.00 N ATOM 222 CA HIS A 12 -4.181 12.979 -11.752 1.00 0.00 C ATOM 223 C HIS A 12 -4.983 12.350 -12.893 1.00 0.00 C ATOM 224 O HIS A 12 -5.219 12.989 -13.917 1.00 0.00 O ATOM 225 CB HIS A 12 -2.795 12.353 -11.586 1.00 0.00 C ATOM 226 CG HIS A 12 -2.137 11.963 -12.888 1.00 0.00 C ATOM 227 ND1 HIS A 12 -2.642 11.337 -13.989 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 -0.803 12.215 -13.158 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 -1.670 11.215 -14.885 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 -0.529 11.758 -14.371 1.00 0.00 N flip ATOM 0 H HIS A 12 -4.481 12.364 -9.771 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.014 14.026 -12.005 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.150 13.058 -11.062 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.880 11.469 -10.955 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.105 12.701 -12.493 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.767 10.761 -15.860 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.376 11.804 -14.839 1.00 0.00 H new ATOM 239 N ILE A 13 -5.379 11.104 -12.678 1.00 0.00 N ATOM 240 CA ILE A 13 -6.149 10.381 -13.676 1.00 0.00 C ATOM 241 C ILE A 13 -7.229 11.303 -14.247 1.00 0.00 C ATOM 242 O ILE A 13 -7.225 11.606 -15.439 1.00 0.00 O ATOM 243 CB ILE A 13 -6.699 9.080 -13.089 1.00 0.00 C ATOM 244 CG1 ILE A 13 -5.580 8.243 -12.467 1.00 0.00 C ATOM 245 CG2 ILE A 13 -7.487 8.294 -14.140 1.00 0.00 C ATOM 246 CD1 ILE A 13 -5.281 7.007 -13.320 1.00 0.00 C ATOM 0 H ILE A 13 -5.181 10.577 -11.828 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.511 10.084 -14.508 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.394 9.333 -12.289 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.679 8.849 -12.370 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.867 7.935 -11.462 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.867 7.374 -13.697 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.322 8.898 -14.495 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.834 8.050 -14.978 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.482 6.429 -12.856 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.177 6.391 -13.395 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.971 7.319 -14.317 1.00 0.00 H new ATOM 258 N ILE A 14 -8.128 11.724 -13.369 1.00 0.00 N ATOM 259 CA ILE A 14 -9.211 12.605 -13.771 1.00 0.00 C ATOM 260 C ILE A 14 -8.635 13.796 -14.539 1.00 0.00 C ATOM 261 O ILE A 14 -9.172 14.189 -15.574 1.00 0.00 O ATOM 262 CB ILE A 14 -10.054 13.004 -12.558 1.00 0.00 C ATOM 263 CG1 ILE A 14 -10.250 11.818 -11.611 1.00 0.00 C ATOM 264 CG2 ILE A 14 -11.387 13.616 -12.995 1.00 0.00 C ATOM 265 CD1 ILE A 14 -10.345 10.505 -12.390 1.00 0.00 C ATOM 0 H ILE A 14 -8.128 11.471 -12.381 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.892 12.089 -14.448 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.513 13.771 -12.004 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -9.419 11.768 -10.908 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -11.157 11.963 -11.024 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -11.967 13.891 -12.114 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -11.199 14.505 -13.598 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -11.945 12.889 -13.585 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.484 9.678 -11.694 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.192 10.549 -13.075 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -9.427 10.351 -12.957 1.00 0.00 H new ATOM 277 N LYS A 15 -7.551 14.337 -14.003 1.00 0.00 N ATOM 278 CA LYS A 15 -6.897 15.476 -14.625 1.00 0.00 C ATOM 279 C LYS A 15 -6.157 15.010 -15.881 1.00 0.00 C ATOM 280 O LYS A 15 -5.691 15.829 -16.671 1.00 0.00 O ATOM 281 CB LYS A 15 -6.002 16.197 -13.616 1.00 0.00 C ATOM 282 CG LYS A 15 -6.529 17.603 -13.322 1.00 0.00 C ATOM 283 CD LYS A 15 -6.144 18.049 -11.910 1.00 0.00 C ATOM 284 CE LYS A 15 -7.094 17.455 -10.869 1.00 0.00 C ATOM 285 NZ LYS A 15 -6.715 17.899 -9.509 1.00 0.00 N ATOM 0 H LYS A 15 -7.109 14.008 -13.145 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.635 16.212 -14.944 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.954 15.622 -12.691 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.986 16.260 -14.006 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.127 18.306 -14.052 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.614 17.618 -13.429 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.122 17.739 -11.693 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.167 19.137 -11.850 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.118 17.761 -11.086 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.068 16.367 -10.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.370 17.487 -8.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.746 17.586 -9.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.763 18.937 -9.457 1.00 0.00 H new ATOM 299 N LYS A 16 -6.073 13.695 -16.025 1.00 0.00 N ATOM 300 CA LYS A 16 -5.397 13.111 -17.171 1.00 0.00 C ATOM 301 C LYS A 16 -6.420 12.379 -18.042 1.00 0.00 C ATOM 302 O LYS A 16 -6.323 12.398 -19.268 1.00 0.00 O ATOM 303 CB LYS A 16 -4.235 12.227 -16.714 1.00 0.00 C ATOM 304 CG LYS A 16 -2.910 12.714 -17.307 1.00 0.00 C ATOM 305 CD LYS A 16 -3.079 13.111 -18.774 1.00 0.00 C ATOM 306 CE LYS A 16 -1.913 12.596 -19.620 1.00 0.00 C ATOM 307 NZ LYS A 16 -1.537 13.593 -20.647 1.00 0.00 N ATOM 0 H LYS A 16 -6.461 13.019 -15.368 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.951 13.891 -17.788 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.175 12.233 -15.626 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.416 11.196 -17.017 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.543 13.567 -16.736 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.159 11.928 -17.223 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.017 12.709 -19.157 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.141 14.196 -18.856 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.057 12.385 -18.979 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.191 11.658 -20.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.744 13.227 -21.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.351 13.775 -21.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.252 14.479 -20.183 1.00 0.00 H new ATOM 321 N TYR A 17 -7.378 11.752 -17.374 1.00 0.00 N ATOM 322 CA TYR A 17 -8.418 11.015 -18.072 1.00 0.00 C ATOM 323 C TYR A 17 -9.701 11.842 -18.173 1.00 0.00 C ATOM 324 O TYR A 17 -10.733 11.341 -18.619 1.00 0.00 O ATOM 325 CB TYR A 17 -8.692 9.770 -17.227 1.00 0.00 C ATOM 326 CG TYR A 17 -8.134 8.477 -17.824 1.00 0.00 C ATOM 327 CD1 TYR A 17 -6.773 8.329 -17.998 1.00 0.00 C ATOM 328 CD2 TYR A 17 -8.991 7.459 -18.189 1.00 0.00 C ATOM 329 CE1 TYR A 17 -6.247 7.111 -18.560 1.00 0.00 C ATOM 330 CE2 TYR A 17 -8.465 6.242 -18.751 1.00 0.00 C ATOM 331 CZ TYR A 17 -7.119 6.128 -18.908 1.00 0.00 C ATOM 332 OH TYR A 17 -6.623 4.978 -19.439 1.00 0.00 O ATOM 0 H TYR A 17 -7.456 11.739 -16.357 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.101 10.770 -19.086 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -8.263 9.915 -16.236 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.769 9.662 -17.096 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.102 9.126 -17.713 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.056 7.575 -18.053 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.184 6.982 -18.702 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.125 5.438 -19.041 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.361 4.365 -19.639 1.00 0.00 H new ATOM 342 N GLY A 18 -9.596 13.094 -17.752 1.00 0.00 N ATOM 343 CA GLY A 18 -10.735 13.994 -17.790 1.00 0.00 C ATOM 344 C GLY A 18 -11.648 13.674 -18.975 1.00 0.00 C ATOM 345 O GLY A 18 -11.378 14.089 -20.101 1.00 0.00 O ATOM 0 H GLY A 18 -8.739 13.506 -17.383 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.298 13.913 -16.860 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.387 15.024 -17.863 1.00 0.00 H new TER 349 GLY A 18