USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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+ -120:sc= -0.354 (180deg=-0.808) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.183 K(o=-0.18,f=-1.8!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -5.81! C(o=-5.8!,f=-4.5!) 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 1.859 -1.334 -1.964 1.00 0.00 C ATOM 4 O LYS A 1 2.813 -1.945 -2.443 1.00 0.00 O ATOM 5 CB LYS A 1 3.545 0.330 -0.986 1.00 0.00 C ATOM 6 CG LYS A 1 3.984 1.551 -1.796 1.00 0.00 C ATOM 7 CD LYS A 1 3.429 2.841 -1.188 1.00 0.00 C ATOM 8 CE LYS A 1 3.601 4.019 -2.149 1.00 0.00 C ATOM 9 NZ LYS A 1 2.591 5.065 -1.872 1.00 0.00 N ATOM 0 H1 LYS A 1 0.635 0.778 -0.010 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.824 -0.906 0.104 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.979 0.127 0.798 1.00 0.00 H new ATOM 0 HA LYS A 1 1.707 0.783 -1.909 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.697 0.520 0.076 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.165 -0.527 -1.249 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.072 1.599 -1.828 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.639 1.452 -2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.373 2.711 -0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.941 3.055 -0.250 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.603 4.436 -2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.503 3.674 -3.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.722 5.857 -2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.638 4.667 -1.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.703 5.406 -0.896 1.00 0.00 H new ATOM 23 N ASN A 2 0.601 -1.746 -2.016 1.00 0.00 N ATOM 24 CA ASN A 2 0.250 -2.996 -2.668 1.00 0.00 C ATOM 25 C ASN A 2 1.206 -4.096 -2.202 1.00 0.00 C ATOM 26 O ASN A 2 2.083 -4.520 -2.954 1.00 0.00 O ATOM 27 CB ASN A 2 0.371 -2.877 -4.189 1.00 0.00 C ATOM 28 CG ASN A 2 -0.964 -2.467 -4.814 1.00 0.00 C ATOM 29 OD1 ASN A 2 -2.033 -2.738 -4.292 1.00 0.00 O ATOM 30 ND2 ASN A 2 -0.843 -1.801 -5.959 1.00 0.00 N ATOM 0 H ASN A 2 -0.188 -1.236 -1.617 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.781 -3.235 -2.406 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.135 -2.142 -4.440 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.695 -3.830 -4.607 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.676 -1.484 -6.455 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.083 -1.607 -6.341 1.00 0.00 H new ATOM 37 N LEU A 3 1.006 -4.526 -0.965 1.00 0.00 N ATOM 38 CA LEU A 3 1.840 -5.568 -0.391 1.00 0.00 C ATOM 39 C LEU A 3 1.375 -6.930 -0.909 1.00 0.00 C ATOM 40 O LEU A 3 1.727 -7.965 -0.346 1.00 0.00 O ATOM 41 CB LEU A 3 1.853 -5.462 1.136 1.00 0.00 C ATOM 42 CG LEU A 3 2.708 -4.337 1.723 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.168 -4.772 1.857 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.565 -3.054 0.902 1.00 0.00 C ATOM 0 H LEU A 3 0.278 -4.172 -0.344 1.00 0.00 H new ATOM 0 HA LEU A 3 2.876 -5.444 -0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.827 -5.329 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.205 -6.410 1.543 1.00 0.00 H new ATOM 0 HG LEU A 3 2.343 -4.119 2.727 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.754 -3.954 2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.231 -5.638 2.515 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.561 -5.034 0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.183 -2.271 1.341 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.888 -3.240 -0.122 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.522 -2.736 0.902 1.00 0.00 H new ATOM 56 N ARG A 4 0.592 -6.886 -1.976 1.00 0.00 N ATOM 57 CA ARG A 4 0.076 -8.104 -2.577 1.00 0.00 C ATOM 58 C ARG A 4 1.201 -9.126 -2.755 1.00 0.00 C ATOM 59 O ARG A 4 1.048 -10.292 -2.394 1.00 0.00 O ATOM 60 CB ARG A 4 -0.565 -7.819 -3.937 1.00 0.00 C ATOM 61 CG ARG A 4 -1.605 -6.702 -3.829 1.00 0.00 C ATOM 62 CD ARG A 4 -2.361 -6.527 -5.148 1.00 0.00 C ATOM 63 NE ARG A 4 -3.531 -7.432 -5.185 1.00 0.00 N ATOM 64 CZ ARG A 4 -4.709 -7.161 -4.606 1.00 0.00 C ATOM 65 NH1 ARG A 4 -4.880 -6.009 -3.943 1.00 0.00 N ATOM 66 NH2 ARG A 4 -5.716 -8.041 -4.690 1.00 0.00 N ATOM 0 H ARG A 4 0.302 -6.025 -2.440 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.684 -8.508 -1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.205 -7.535 -4.654 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.037 -8.725 -4.318 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.309 -6.932 -3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.113 -5.767 -3.561 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.688 -5.493 -5.255 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.699 -6.741 -5.987 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.435 -8.317 -5.682 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.114 -5.339 -3.879 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.776 -5.802 -3.502 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.586 -8.918 -5.195 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.612 -7.834 -4.249 1.00 0.00 H new ATOM 80 N ARG A 5 2.305 -8.651 -3.313 1.00 0.00 N ATOM 81 CA ARG A 5 3.455 -9.509 -3.543 1.00 0.00 C ATOM 82 C ARG A 5 4.033 -9.992 -2.211 1.00 0.00 C ATOM 83 O ARG A 5 4.581 -11.090 -2.130 1.00 0.00 O ATOM 84 CB ARG A 5 4.543 -8.772 -4.326 1.00 0.00 C ATOM 85 CG ARG A 5 3.983 -8.185 -5.623 1.00 0.00 C ATOM 86 CD ARG A 5 5.015 -8.262 -6.750 1.00 0.00 C ATOM 87 NE ARG A 5 4.426 -8.931 -7.931 1.00 0.00 N ATOM 88 CZ ARG A 5 5.142 -9.544 -8.883 1.00 0.00 C ATOM 89 NH1 ARG A 5 6.479 -9.576 -8.799 1.00 0.00 N ATOM 90 NH2 ARG A 5 4.522 -10.124 -9.920 1.00 0.00 N ATOM 0 H ARG A 5 2.427 -7.684 -3.612 1.00 0.00 H new ATOM 0 HA ARG A 5 3.118 -10.365 -4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 5 4.961 -7.974 -3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.359 -9.458 -4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.082 -8.726 -5.912 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.693 -7.147 -5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.348 -7.259 -7.018 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.894 -8.810 -6.412 1.00 0.00 H new ATOM 0 HE ARG A 5 3.410 -8.925 -8.026 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.951 -9.134 -8.010 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.025 -10.043 -9.524 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.504 -10.099 -9.985 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.068 -10.591 -10.644 1.00 0.00 H new ATOM 104 N ILE A 6 3.890 -9.147 -1.200 1.00 0.00 N ATOM 105 CA ILE A 6 4.391 -9.474 0.124 1.00 0.00 C ATOM 106 C ILE A 6 3.358 -10.331 0.858 1.00 0.00 C ATOM 107 O ILE A 6 3.711 -11.314 1.508 1.00 0.00 O ATOM 108 CB ILE A 6 4.782 -8.202 0.878 1.00 0.00 C ATOM 109 CG1 ILE A 6 5.737 -7.343 0.046 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.363 -8.536 2.254 1.00 0.00 C ATOM 111 CD1 ILE A 6 7.144 -7.348 0.647 1.00 0.00 C ATOM 0 H ILE A 6 3.435 -8.237 -1.271 1.00 0.00 H new ATOM 0 HA ILE A 6 5.303 -10.066 0.051 1.00 0.00 H new ATOM 0 HB ILE A 6 3.880 -7.613 1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.773 -7.719 -0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.363 -6.321 -0.004 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.633 -7.614 2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.620 -9.076 2.841 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.251 -9.157 2.133 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.803 -6.730 0.037 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.108 -6.949 1.661 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.525 -8.369 0.673 1.00 0.00 H new ATOM 123 N ILE A 7 2.103 -9.927 0.730 1.00 0.00 N ATOM 124 CA ILE A 7 1.016 -10.646 1.373 1.00 0.00 C ATOM 125 C ILE A 7 1.002 -12.093 0.875 1.00 0.00 C ATOM 126 O ILE A 7 1.045 -13.028 1.672 1.00 0.00 O ATOM 127 CB ILE A 7 -0.310 -9.911 1.165 1.00 0.00 C ATOM 128 CG1 ILE A 7 -0.218 -8.465 1.658 1.00 0.00 C ATOM 129 CG2 ILE A 7 -1.465 -10.668 1.822 1.00 0.00 C ATOM 130 CD1 ILE A 7 -1.582 -7.960 2.131 1.00 0.00 C ATOM 0 H ILE A 7 1.814 -9.111 0.191 1.00 0.00 H new ATOM 0 HA ILE A 7 1.168 -10.681 2.452 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.516 -9.874 0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.501 -8.400 2.475 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.152 -7.826 0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.396 -10.124 1.659 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.544 -11.663 1.383 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.279 -10.757 2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.489 -6.930 2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.292 -8.003 1.305 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.938 -8.586 2.949 1.00 0.00 H new ATOM 142 N ARG A 8 0.940 -12.231 -0.442 1.00 0.00 N ATOM 143 CA ARG A 8 0.920 -13.547 -1.056 1.00 0.00 C ATOM 144 C ARG A 8 2.293 -14.211 -0.935 1.00 0.00 C ATOM 145 O ARG A 8 2.409 -15.431 -1.047 1.00 0.00 O ATOM 146 CB ARG A 8 0.532 -13.460 -2.533 1.00 0.00 C ATOM 147 CG ARG A 8 1.744 -13.106 -3.398 1.00 0.00 C ATOM 148 CD ARG A 8 1.865 -14.060 -4.588 1.00 0.00 C ATOM 149 NE ARG A 8 1.459 -13.370 -5.833 1.00 0.00 N ATOM 150 CZ ARG A 8 0.190 -13.257 -6.249 1.00 0.00 C ATOM 151 NH1 ARG A 8 -0.803 -13.787 -5.522 1.00 0.00 N ATOM 152 NH2 ARG A 8 -0.086 -12.614 -7.392 1.00 0.00 N ATOM 0 H ARG A 8 0.903 -11.453 -1.100 1.00 0.00 H new ATOM 0 HA ARG A 8 0.176 -14.146 -0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.113 -14.412 -2.859 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.246 -12.708 -2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.652 -12.081 -3.757 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.651 -13.153 -2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.892 -14.415 -4.677 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.238 -14.937 -4.427 1.00 0.00 H new ATOM 0 HE ARG A 8 2.190 -12.955 -6.410 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.593 -14.276 -4.652 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.769 -13.701 -5.839 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.670 -12.211 -7.946 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.052 -12.528 -7.708 1.00 0.00 H new ATOM 166 N LYS A 9 3.299 -13.380 -0.706 1.00 0.00 N ATOM 167 CA LYS A 9 4.659 -13.871 -0.568 1.00 0.00 C ATOM 168 C LYS A 9 4.694 -14.972 0.494 1.00 0.00 C ATOM 169 O LYS A 9 5.003 -16.123 0.190 1.00 0.00 O ATOM 170 CB LYS A 9 5.620 -12.715 -0.287 1.00 0.00 C ATOM 171 CG LYS A 9 6.534 -12.457 -1.487 1.00 0.00 C ATOM 172 CD LYS A 9 7.830 -13.261 -1.373 1.00 0.00 C ATOM 173 CE LYS A 9 8.752 -12.667 -0.306 1.00 0.00 C ATOM 174 NZ LYS A 9 9.606 -11.608 -0.890 1.00 0.00 N ATOM 0 H LYS A 9 3.199 -12.369 -0.613 1.00 0.00 H new ATOM 0 HA LYS A 9 4.999 -14.318 -1.502 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.052 -11.813 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.223 -12.944 0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.016 -12.725 -2.408 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.766 -11.394 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.599 -14.297 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.341 -13.272 -2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.157 -12.254 0.509 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.376 -13.452 0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.225 -11.216 -0.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.187 -12.012 -1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.006 -10.852 -1.276 1.00 0.00 H new ATOM 188 N GLY A 10 4.373 -14.579 1.718 1.00 0.00 N ATOM 189 CA GLY A 10 4.363 -15.518 2.827 1.00 0.00 C ATOM 190 C GLY A 10 3.605 -16.795 2.458 1.00 0.00 C ATOM 191 O GLY A 10 3.923 -17.875 2.952 1.00 0.00 O ATOM 0 H GLY A 10 4.118 -13.623 1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.387 -15.767 3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.899 -15.054 3.697 1.00 0.00 H new ATOM 195 N ILE A 11 2.615 -16.628 1.593 1.00 0.00 N ATOM 196 CA ILE A 11 1.808 -17.753 1.152 1.00 0.00 C ATOM 197 C ILE A 11 2.539 -18.489 0.027 1.00 0.00 C ATOM 198 O ILE A 11 2.917 -19.649 0.183 1.00 0.00 O ATOM 199 CB ILE A 11 0.402 -17.287 0.770 1.00 0.00 C ATOM 200 CG1 ILE A 11 -0.068 -16.154 1.685 1.00 0.00 C ATOM 201 CG2 ILE A 11 -0.580 -18.460 0.759 1.00 0.00 C ATOM 202 CD1 ILE A 11 -1.559 -15.873 1.488 1.00 0.00 C ATOM 0 H ILE A 11 2.354 -15.730 1.186 1.00 0.00 H new ATOM 0 HA ILE A 11 1.672 -18.466 1.965 1.00 0.00 H new ATOM 0 HB ILE A 11 0.438 -16.888 -0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.121 -16.419 2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.506 -15.251 1.477 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.572 -18.101 0.484 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.250 -19.204 0.034 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.619 -18.911 1.750 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.867 -15.064 2.150 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.741 -15.584 0.453 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.132 -16.770 1.721 1.00 0.00 H new ATOM 214 N HIS A 12 2.716 -17.785 -1.081 1.00 0.00 N ATOM 215 CA HIS A 12 3.394 -18.357 -2.231 1.00 0.00 C ATOM 216 C HIS A 12 3.231 -19.879 -2.219 1.00 0.00 C ATOM 217 O HIS A 12 4.182 -20.606 -1.934 1.00 0.00 O ATOM 218 CB HIS A 12 4.859 -17.918 -2.272 1.00 0.00 C ATOM 219 CG HIS A 12 5.132 -16.776 -3.221 1.00 0.00 C ATOM 220 ND1 HIS A 12 6.213 -16.761 -4.085 1.00 0.00 N ATOM 221 CD2 HIS A 12 4.454 -15.612 -3.432 1.00 0.00 C ATOM 222 CE1 HIS A 12 6.177 -15.634 -4.780 1.00 0.00 C ATOM 223 NE2 HIS A 12 5.087 -14.923 -4.374 1.00 0.00 N ATOM 0 H HIS A 12 2.401 -16.823 -1.207 1.00 0.00 H new ATOM 0 HA HIS A 12 2.938 -17.985 -3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 12 5.168 -17.625 -1.269 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.475 -18.770 -2.559 1.00 0.00 H new ATOM 0 HD1 HIS A 12 6.918 -17.493 -4.172 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.555 -15.303 -2.920 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.887 -15.331 -5.536 1.00 0.00 H new ATOM 232 N ILE A 13 2.020 -20.314 -2.530 1.00 0.00 N ATOM 233 CA ILE A 13 1.720 -21.736 -2.558 1.00 0.00 C ATOM 234 C ILE A 13 1.273 -22.131 -3.967 1.00 0.00 C ATOM 235 O ILE A 13 1.783 -23.093 -4.538 1.00 0.00 O ATOM 236 CB ILE A 13 0.706 -22.091 -1.469 1.00 0.00 C ATOM 237 CG1 ILE A 13 0.152 -20.830 -0.803 1.00 0.00 C ATOM 238 CG2 ILE A 13 1.312 -23.059 -0.450 1.00 0.00 C ATOM 239 CD1 ILE A 13 -1.032 -21.165 0.106 1.00 0.00 C ATOM 0 H ILE A 13 1.234 -19.707 -2.765 1.00 0.00 H new ATOM 0 HA ILE A 13 2.613 -22.318 -2.332 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.134 -22.602 -1.939 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.937 -20.347 -0.221 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -0.161 -20.119 -1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.570 -23.295 0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.617 -23.975 -0.955 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.181 -22.597 0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.407 -20.251 0.567 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.825 -21.625 -0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.709 -21.857 0.883 1.00 0.00 H new ATOM 251 N ILE A 14 0.323 -21.367 -4.488 1.00 0.00 N ATOM 252 CA ILE A 14 -0.198 -21.625 -5.819 1.00 0.00 C ATOM 253 C ILE A 14 0.966 -21.736 -6.806 1.00 0.00 C ATOM 254 O ILE A 14 0.836 -22.364 -7.856 1.00 0.00 O ATOM 255 CB ILE A 14 -1.232 -20.564 -6.205 1.00 0.00 C ATOM 256 CG1 ILE A 14 -2.368 -20.509 -5.182 1.00 0.00 C ATOM 257 CG2 ILE A 14 -1.750 -20.794 -7.626 1.00 0.00 C ATOM 258 CD1 ILE A 14 -3.575 -21.320 -5.659 1.00 0.00 C ATOM 0 H ILE A 14 -0.099 -20.570 -4.012 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.728 -22.577 -5.842 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.743 -19.590 -6.195 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.020 -20.897 -4.225 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.664 -19.473 -5.017 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.483 -20.027 -7.875 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.919 -20.743 -8.329 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.218 -21.776 -7.688 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.368 -21.264 -4.914 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.936 -20.914 -6.604 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.282 -22.360 -5.800 1.00 0.00 H new ATOM 270 N LYS A 15 2.077 -21.118 -6.433 1.00 0.00 N ATOM 271 CA LYS A 15 3.263 -21.140 -7.272 1.00 0.00 C ATOM 272 C LYS A 15 3.971 -22.486 -7.111 1.00 0.00 C ATOM 273 O LYS A 15 4.673 -22.934 -8.016 1.00 0.00 O ATOM 274 CB LYS A 15 4.155 -19.935 -6.970 1.00 0.00 C ATOM 275 CG LYS A 15 3.565 -18.652 -7.560 1.00 0.00 C ATOM 276 CD LYS A 15 4.670 -17.701 -8.022 1.00 0.00 C ATOM 277 CE LYS A 15 4.375 -17.156 -9.421 1.00 0.00 C ATOM 278 NZ LYS A 15 5.216 -15.972 -9.703 1.00 0.00 N ATOM 0 H LYS A 15 2.181 -20.599 -5.561 1.00 0.00 H new ATOM 0 HA LYS A 15 2.989 -21.048 -8.323 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.269 -19.824 -5.892 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.151 -20.104 -7.380 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.918 -18.899 -8.402 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.943 -18.157 -6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.761 -16.874 -7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.627 -18.224 -8.026 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.563 -17.929 -10.166 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.321 -16.888 -9.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.004 -15.614 -10.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.017 -15.230 -9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.220 -16.238 -9.649 1.00 0.00 H new ATOM 292 N LYS A 16 3.763 -23.093 -5.952 1.00 0.00 N ATOM 293 CA LYS A 16 4.373 -24.379 -5.661 1.00 0.00 C ATOM 294 C LYS A 16 3.407 -25.498 -6.055 1.00 0.00 C ATOM 295 O LYS A 16 3.400 -26.563 -5.439 1.00 0.00 O ATOM 296 CB LYS A 16 4.822 -24.440 -4.199 1.00 0.00 C ATOM 297 CG LYS A 16 5.238 -23.057 -3.695 1.00 0.00 C ATOM 298 CD LYS A 16 5.256 -23.013 -2.166 1.00 0.00 C ATOM 299 CE LYS A 16 6.315 -22.033 -1.658 1.00 0.00 C ATOM 300 NZ LYS A 16 7.629 -22.704 -1.540 1.00 0.00 N ATOM 0 H LYS A 16 3.181 -22.718 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 16 5.277 -24.515 -6.254 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.011 -24.827 -3.582 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.657 -25.133 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.226 -22.807 -4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.548 -22.304 -4.076 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.274 -22.717 -1.796 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.459 -24.009 -1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.392 -21.186 -2.340 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.015 -21.635 -0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.336 -22.024 -1.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.555 -23.497 -0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.921 -23.063 -2.472 1.00 0.00 H new ATOM 314 N TYR A 17 2.614 -25.219 -7.079 1.00 0.00 N ATOM 315 CA TYR A 17 1.646 -26.189 -7.562 1.00 0.00 C ATOM 316 C TYR A 17 1.801 -26.415 -9.067 1.00 0.00 C ATOM 317 O TYR A 17 1.220 -25.688 -9.871 1.00 0.00 O ATOM 318 CB TYR A 17 0.269 -25.581 -7.289 1.00 0.00 C ATOM 319 CG TYR A 17 -0.386 -26.079 -5.999 1.00 0.00 C ATOM 320 CD1 TYR A 17 0.237 -25.874 -4.785 1.00 0.00 C ATOM 321 CD2 TYR A 17 -1.600 -26.734 -6.049 1.00 0.00 C ATOM 322 CE1 TYR A 17 -0.379 -26.343 -3.571 1.00 0.00 C ATOM 323 CE2 TYR A 17 -2.216 -27.202 -4.835 1.00 0.00 C ATOM 324 CZ TYR A 17 -1.576 -26.984 -3.656 1.00 0.00 C ATOM 325 OH TYR A 17 -2.158 -27.426 -2.509 1.00 0.00 O ATOM 0 H TYR A 17 2.622 -24.335 -7.588 1.00 0.00 H new ATOM 0 HA TYR A 17 1.785 -27.150 -7.067 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.365 -24.496 -7.240 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.389 -25.805 -8.129 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.187 -25.362 -4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.088 -26.895 -6.999 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.098 -26.189 -2.615 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.166 -27.715 -4.861 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.009 -27.864 -2.721 1.00 0.00 H new ATOM 335 N GLY A 18 2.589 -27.426 -9.403 1.00 0.00 N ATOM 336 CA GLY A 18 2.827 -27.757 -10.798 1.00 0.00 C ATOM 337 C GLY A 18 3.817 -28.917 -10.924 1.00 0.00 C ATOM 338 O GLY A 18 4.908 -28.750 -11.467 1.00 0.00 O ATOM 0 H GLY A 18 3.071 -28.026 -8.734 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.885 -28.024 -11.278 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.216 -26.884 -11.322 1.00 0.00 H new TER 342 GLY A 18