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+ -113:sc= -1.32! (180deg=-3.83!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.01! C(o=-2!,f=-4.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -5.76! C(o=-5.8!,f=-4.3!) 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 1.842 1.325 -1.975 1.00 0.00 C ATOM 4 O LYS A 1 1.054 2.156 -1.525 1.00 0.00 O ATOM 5 CB LYS A 1 1.721 -1.232 -2.082 1.00 0.00 C ATOM 6 CG LYS A 1 2.675 -2.390 -1.780 1.00 0.00 C ATOM 7 CD LYS A 1 2.251 -3.657 -2.525 1.00 0.00 C ATOM 8 CE LYS A 1 3.291 -4.049 -3.577 1.00 0.00 C ATOM 9 NZ LYS A 1 2.630 -4.399 -4.854 1.00 0.00 N ATOM 0 H1 LYS A 1 1.987 0.007 0.802 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.721 0.845 0.042 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.731 -0.853 0.048 1.00 0.00 H new ATOM 0 HA LYS A 1 3.142 -0.073 -1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.695 -1.537 -1.874 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.770 -0.982 -3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.689 -2.115 -2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.691 -2.583 -0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.121 -4.474 -1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.286 -3.495 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.986 -3.224 -3.735 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.877 -4.896 -3.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.350 -4.663 -5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.984 -5.200 -4.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.090 -3.581 -5.201 1.00 0.00 H new ATOM 23 N ASN A 2 2.542 1.481 -3.088 1.00 0.00 N ATOM 24 CA ASN A 2 2.423 2.691 -3.884 1.00 0.00 C ATOM 25 C ASN A 2 1.825 2.342 -5.248 1.00 0.00 C ATOM 26 O ASN A 2 1.880 1.191 -5.678 1.00 0.00 O ATOM 27 CB ASN A 2 3.792 3.334 -4.118 1.00 0.00 C ATOM 28 CG ASN A 2 3.658 4.840 -4.350 1.00 0.00 C ATOM 29 OD1 ASN A 2 2.643 5.452 -4.057 1.00 0.00 O ATOM 30 ND2 ASN A 2 4.735 5.402 -4.892 1.00 0.00 N ATOM 0 H ASN A 2 3.194 0.790 -3.458 1.00 0.00 H new ATOM 0 HA ASN A 2 1.785 3.389 -3.342 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.436 3.151 -3.258 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.273 2.871 -4.980 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.744 6.403 -5.087 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.551 4.832 -5.113 1.00 0.00 H new ATOM 37 N LEU A 3 1.269 3.358 -5.892 1.00 0.00 N ATOM 38 CA LEU A 3 0.662 3.173 -7.199 1.00 0.00 C ATOM 39 C LEU A 3 -0.257 1.949 -7.162 1.00 0.00 C ATOM 40 O LEU A 3 -0.577 1.377 -8.202 1.00 0.00 O ATOM 41 CB LEU A 3 1.738 3.101 -8.285 1.00 0.00 C ATOM 42 CG LEU A 3 2.374 4.432 -8.687 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.559 5.120 -9.785 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.572 5.336 -7.469 1.00 0.00 C ATOM 0 H LEU A 3 1.226 4.312 -5.533 1.00 0.00 H new ATOM 0 HA LEU A 3 0.041 4.031 -7.455 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.528 2.432 -7.942 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.299 2.647 -9.174 1.00 0.00 H new ATOM 0 HG LEU A 3 3.362 4.227 -9.099 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.033 6.064 -10.052 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.514 4.475 -10.663 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.549 5.311 -9.423 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.026 6.276 -7.783 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.607 5.537 -7.004 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.225 4.840 -6.750 1.00 0.00 H new ATOM 56 N ARG A 4 -0.654 1.584 -5.951 1.00 0.00 N ATOM 57 CA ARG A 4 -1.529 0.439 -5.765 1.00 0.00 C ATOM 58 C ARG A 4 -2.712 0.513 -6.731 1.00 0.00 C ATOM 59 O ARG A 4 -3.026 -0.464 -7.410 1.00 0.00 O ATOM 60 CB ARG A 4 -2.054 0.376 -4.329 1.00 0.00 C ATOM 61 CG ARG A 4 -0.905 0.442 -3.321 1.00 0.00 C ATOM 62 CD ARG A 4 -1.413 0.216 -1.896 1.00 0.00 C ATOM 63 NE ARG A 4 -1.972 1.473 -1.352 1.00 0.00 N ATOM 64 CZ ARG A 4 -2.382 1.628 -0.085 1.00 0.00 C ATOM 65 NH1 ARG A 4 -2.299 0.604 0.775 1.00 0.00 N ATOM 66 NH2 ARG A 4 -2.876 2.805 0.320 1.00 0.00 N ATOM 0 H ARG A 4 -0.386 2.061 -5.090 1.00 0.00 H new ATOM 0 HA ARG A 4 -0.947 -0.460 -5.967 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.744 1.202 -4.154 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.617 -0.546 -4.184 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.156 -0.311 -3.568 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.414 1.413 -3.386 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.176 -0.562 -1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.598 -0.134 -1.262 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.050 2.272 -1.981 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.924 -0.293 0.466 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.611 0.721 1.739 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.940 3.584 -0.336 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.188 2.923 1.284 1.00 0.00 H new ATOM 80 N ARG A 5 -3.337 1.680 -6.763 1.00 0.00 N ATOM 81 CA ARG A 5 -4.480 1.894 -7.636 1.00 0.00 C ATOM 82 C ARG A 5 -4.054 1.794 -9.102 1.00 0.00 C ATOM 83 O ARG A 5 -4.841 1.384 -9.954 1.00 0.00 O ATOM 84 CB ARG A 5 -5.113 3.264 -7.388 1.00 0.00 C ATOM 85 CG ARG A 5 -5.787 3.317 -6.016 1.00 0.00 C ATOM 86 CD ARG A 5 -7.238 3.789 -6.135 1.00 0.00 C ATOM 87 NE ARG A 5 -7.332 5.227 -5.798 1.00 0.00 N ATOM 88 CZ ARG A 5 -8.477 5.855 -5.500 1.00 0.00 C ATOM 89 NH1 ARG A 5 -9.632 5.176 -5.495 1.00 0.00 N ATOM 90 NH2 ARG A 5 -8.467 7.163 -5.207 1.00 0.00 N ATOM 0 H ARG A 5 -3.074 2.488 -6.199 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.216 1.121 -7.415 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.349 4.038 -7.452 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.847 3.476 -8.166 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.759 2.330 -5.555 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.234 3.991 -5.361 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.602 3.620 -7.148 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.874 3.208 -5.467 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.471 5.774 -5.792 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.639 4.181 -5.718 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.504 5.654 -5.268 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.588 7.680 -5.211 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.339 7.641 -4.980 1.00 0.00 H new ATOM 104 N ILE A 6 -2.810 2.175 -9.351 1.00 0.00 N ATOM 105 CA ILE A 6 -2.270 2.134 -10.699 1.00 0.00 C ATOM 106 C ILE A 6 -1.771 0.719 -11.001 1.00 0.00 C ATOM 107 O ILE A 6 -2.013 0.189 -12.084 1.00 0.00 O ATOM 108 CB ILE A 6 -1.203 3.215 -10.883 1.00 0.00 C ATOM 109 CG1 ILE A 6 -1.740 4.589 -10.479 1.00 0.00 C ATOM 110 CG2 ILE A 6 -0.658 3.210 -12.313 1.00 0.00 C ATOM 111 CD1 ILE A 6 -1.931 5.485 -11.704 1.00 0.00 C ATOM 0 H ILE A 6 -2.160 2.514 -8.642 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.048 2.361 -11.428 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.368 2.988 -10.220 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.690 4.473 -9.957 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.049 5.063 -9.782 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.099 3.988 -12.417 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.212 2.239 -12.529 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.472 3.400 -13.013 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.314 6.456 -11.389 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.975 5.619 -12.210 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.641 5.020 -12.388 1.00 0.00 H new ATOM 123 N ILE A 7 -1.083 0.148 -10.023 1.00 0.00 N ATOM 124 CA ILE A 7 -0.547 -1.195 -10.170 1.00 0.00 C ATOM 125 C ILE A 7 -1.694 -2.169 -10.448 1.00 0.00 C ATOM 126 O ILE A 7 -1.667 -2.899 -11.437 1.00 0.00 O ATOM 127 CB ILE A 7 0.298 -1.571 -8.951 1.00 0.00 C ATOM 128 CG1 ILE A 7 1.415 -0.551 -8.723 1.00 0.00 C ATOM 129 CG2 ILE A 7 0.840 -2.996 -9.079 1.00 0.00 C ATOM 130 CD1 ILE A 7 2.618 -1.200 -8.035 1.00 0.00 C ATOM 0 H ILE A 7 -0.884 0.591 -9.126 1.00 0.00 H new ATOM 0 HA ILE A 7 0.128 -1.245 -11.024 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.343 -1.548 -8.070 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.724 -0.125 -9.678 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.042 0.271 -8.112 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.437 -3.239 -8.200 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.008 -3.696 -9.157 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.461 -3.070 -9.971 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.398 -0.453 -7.885 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.311 -1.604 -7.070 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.003 -2.006 -8.660 1.00 0.00 H new ATOM 142 N ARG A 8 -2.674 -2.148 -9.557 1.00 0.00 N ATOM 143 CA ARG A 8 -3.828 -3.020 -9.694 1.00 0.00 C ATOM 144 C ARG A 8 -4.715 -2.550 -10.848 1.00 0.00 C ATOM 145 O ARG A 8 -5.522 -3.319 -11.369 1.00 0.00 O ATOM 146 CB ARG A 8 -4.653 -3.049 -8.405 1.00 0.00 C ATOM 147 CG ARG A 8 -5.604 -1.853 -8.336 1.00 0.00 C ATOM 148 CD ARG A 8 -7.027 -2.303 -8.000 1.00 0.00 C ATOM 149 NE ARG A 8 -7.345 -1.968 -6.594 1.00 0.00 N ATOM 150 CZ ARG A 8 -7.047 -2.753 -5.550 1.00 0.00 C ATOM 151 NH1 ARG A 8 -6.422 -3.921 -5.746 1.00 0.00 N ATOM 152 NH2 ARG A 8 -7.374 -2.368 -4.308 1.00 0.00 N ATOM 0 H ARG A 8 -2.693 -1.541 -8.738 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.461 -4.025 -9.900 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.224 -3.976 -8.356 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.987 -3.039 -7.542 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.254 -1.148 -7.582 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.601 -1.326 -9.290 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.738 -1.817 -8.668 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.124 -3.377 -8.158 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.820 -1.085 -6.408 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.172 -4.214 -6.691 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.195 -4.518 -4.951 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.849 -1.478 -4.158 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.147 -2.965 -3.513 1.00 0.00 H new ATOM 166 N LYS A 9 -4.536 -1.289 -11.215 1.00 0.00 N ATOM 167 CA LYS A 9 -5.310 -0.708 -12.298 1.00 0.00 C ATOM 168 C LYS A 9 -5.185 -1.591 -13.540 1.00 0.00 C ATOM 169 O LYS A 9 -6.174 -2.154 -14.008 1.00 0.00 O ATOM 170 CB LYS A 9 -4.894 0.746 -12.533 1.00 0.00 C ATOM 171 CG LYS A 9 -6.004 1.710 -12.106 1.00 0.00 C ATOM 172 CD LYS A 9 -6.936 2.026 -13.277 1.00 0.00 C ATOM 173 CE LYS A 9 -7.052 3.536 -13.493 1.00 0.00 C ATOM 174 NZ LYS A 9 -8.455 3.912 -13.780 1.00 0.00 N ATOM 0 H LYS A 9 -3.866 -0.654 -10.781 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.367 -0.675 -12.035 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.984 0.963 -11.973 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.663 0.896 -13.588 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.577 1.272 -11.289 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.564 2.633 -11.728 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.559 1.553 -14.184 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.923 1.606 -13.085 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.702 4.064 -12.606 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.411 3.841 -14.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.516 4.940 -13.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.777 3.422 -14.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.059 3.638 -12.979 1.00 0.00 H new ATOM 188 N GLY A 10 -3.961 -1.686 -14.039 1.00 0.00 N ATOM 189 CA GLY A 10 -3.694 -2.492 -15.218 1.00 0.00 C ATOM 190 C GLY A 10 -4.328 -3.879 -15.090 1.00 0.00 C ATOM 191 O GLY A 10 -4.718 -4.482 -16.088 1.00 0.00 O ATOM 0 H GLY A 10 -3.143 -1.218 -13.648 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.086 -1.990 -16.103 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.618 -2.592 -15.358 1.00 0.00 H new ATOM 195 N ILE A 11 -4.410 -4.344 -13.852 1.00 0.00 N ATOM 196 CA ILE A 11 -4.990 -5.649 -13.580 1.00 0.00 C ATOM 197 C ILE A 11 -6.514 -5.525 -13.533 1.00 0.00 C ATOM 198 O ILE A 11 -7.213 -6.102 -14.365 1.00 0.00 O ATOM 199 CB ILE A 11 -4.382 -6.250 -12.311 1.00 0.00 C ATOM 200 CG1 ILE A 11 -2.901 -5.887 -12.186 1.00 0.00 C ATOM 201 CG2 ILE A 11 -4.608 -7.763 -12.259 1.00 0.00 C ATOM 202 CD1 ILE A 11 -2.229 -6.701 -11.079 1.00 0.00 C ATOM 0 H ILE A 11 -4.085 -3.841 -13.026 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.752 -6.347 -14.382 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.892 -5.818 -11.450 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.397 -6.071 -13.135 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.800 -4.823 -11.972 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.166 -8.166 -11.347 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.678 -7.972 -12.267 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.141 -8.231 -13.126 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.177 -6.424 -11.011 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.720 -6.497 -10.128 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.310 -7.764 -11.308 1.00 0.00 H new ATOM 214 N HIS A 12 -6.985 -4.769 -12.553 1.00 0.00 N ATOM 215 CA HIS A 12 -8.413 -4.562 -12.387 1.00 0.00 C ATOM 216 C HIS A 12 -9.175 -5.754 -12.969 1.00 0.00 C ATOM 217 O HIS A 12 -9.795 -5.643 -14.026 1.00 0.00 O ATOM 218 CB HIS A 12 -8.844 -3.227 -12.998 1.00 0.00 C ATOM 219 CG HIS A 12 -9.003 -2.113 -11.991 1.00 0.00 C ATOM 220 ND1 HIS A 12 -10.082 -1.247 -11.996 1.00 0.00 N ATOM 221 CD2 HIS A 12 -8.209 -1.734 -10.949 1.00 0.00 C ATOM 222 CE1 HIS A 12 -9.934 -0.389 -10.997 1.00 0.00 C ATOM 223 NE2 HIS A 12 -8.772 -0.692 -10.350 1.00 0.00 N ATOM 0 H HIS A 12 -6.402 -4.292 -11.865 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.654 -4.504 -11.326 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.108 -2.926 -13.744 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.790 -3.367 -13.522 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.859 -1.266 -12.656 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.280 -2.202 -10.660 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.614 0.410 -10.740 1.00 0.00 H new ATOM 232 N ILE A 13 -9.104 -6.867 -12.255 1.00 0.00 N ATOM 233 CA ILE A 13 -9.779 -8.079 -12.687 1.00 0.00 C ATOM 234 C ILE A 13 -10.797 -8.498 -11.624 1.00 0.00 C ATOM 235 O ILE A 13 -11.958 -8.755 -11.938 1.00 0.00 O ATOM 236 CB ILE A 13 -8.760 -9.169 -13.026 1.00 0.00 C ATOM 237 CG1 ILE A 13 -7.347 -8.742 -12.624 1.00 0.00 C ATOM 238 CG2 ILE A 13 -8.843 -9.556 -14.504 1.00 0.00 C ATOM 239 CD1 ILE A 13 -6.369 -9.914 -12.730 1.00 0.00 C ATOM 0 H ILE A 13 -8.589 -6.955 -11.379 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.335 -7.897 -13.607 1.00 0.00 H new ATOM 0 HB ILE A 13 -9.005 -10.059 -12.446 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.013 -7.926 -13.265 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.355 -8.362 -11.603 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.109 -10.332 -14.719 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.842 -9.930 -14.727 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.637 -8.681 -15.121 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.372 -9.583 -12.439 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.692 -10.718 -12.069 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.345 -10.276 -13.758 1.00 0.00 H new ATOM 251 N ILE A 14 -10.324 -8.554 -10.388 1.00 0.00 N ATOM 252 CA ILE A 14 -11.178 -8.937 -9.277 1.00 0.00 C ATOM 253 C ILE A 14 -12.449 -8.086 -9.299 1.00 0.00 C ATOM 254 O ILE A 14 -13.482 -8.493 -8.769 1.00 0.00 O ATOM 255 CB ILE A 14 -10.408 -8.858 -7.957 1.00 0.00 C ATOM 256 CG1 ILE A 14 -9.154 -9.734 -8.000 1.00 0.00 C ATOM 257 CG2 ILE A 14 -11.312 -9.207 -6.773 1.00 0.00 C ATOM 258 CD1 ILE A 14 -9.410 -11.089 -7.338 1.00 0.00 C ATOM 0 H ILE A 14 -9.360 -8.341 -10.131 1.00 0.00 H new ATOM 0 HA ILE A 14 -11.489 -9.977 -9.377 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.077 -7.829 -7.816 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.845 -9.883 -9.035 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.334 -9.226 -7.493 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.740 -9.143 -5.847 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -12.146 -8.506 -6.733 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -11.695 -10.220 -6.894 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.503 -11.692 -7.382 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.695 -10.937 -6.297 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.214 -11.604 -7.863 1.00 0.00 H new ATOM 270 N LYS A 15 -12.332 -6.921 -9.918 1.00 0.00 N ATOM 271 CA LYS A 15 -13.459 -6.009 -10.017 1.00 0.00 C ATOM 272 C LYS A 15 -14.403 -6.489 -11.121 1.00 0.00 C ATOM 273 O LYS A 15 -15.600 -6.208 -11.085 1.00 0.00 O ATOM 274 CB LYS A 15 -12.971 -4.572 -10.207 1.00 0.00 C ATOM 275 CG LYS A 15 -12.420 -4.002 -8.898 1.00 0.00 C ATOM 276 CD LYS A 15 -12.711 -2.504 -8.787 1.00 0.00 C ATOM 277 CE LYS A 15 -12.807 -2.071 -7.323 1.00 0.00 C ATOM 278 NZ LYS A 15 -13.616 -0.838 -7.199 1.00 0.00 N ATOM 0 H LYS A 15 -11.474 -6.587 -10.356 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.029 -6.007 -9.088 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -12.197 -4.546 -10.974 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.792 -3.949 -10.562 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.866 -4.526 -8.053 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.345 -4.172 -8.847 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.924 -1.939 -9.286 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -13.644 -2.272 -9.300 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.256 -2.868 -6.730 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.808 -1.899 -6.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.671 -0.558 -6.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.172 -0.075 -7.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.574 -1.014 -7.563 1.00 0.00 H new ATOM 292 N LYS A 16 -13.829 -7.205 -12.077 1.00 0.00 N ATOM 293 CA LYS A 16 -14.604 -7.727 -13.189 1.00 0.00 C ATOM 294 C LYS A 16 -15.076 -9.144 -12.857 1.00 0.00 C ATOM 295 O LYS A 16 -15.226 -9.978 -13.749 1.00 0.00 O ATOM 296 CB LYS A 16 -13.803 -7.635 -14.490 1.00 0.00 C ATOM 297 CG LYS A 16 -12.863 -6.428 -14.471 1.00 0.00 C ATOM 298 CD LYS A 16 -11.766 -6.570 -15.528 1.00 0.00 C ATOM 299 CE LYS A 16 -11.330 -5.201 -16.053 1.00 0.00 C ATOM 300 NZ LYS A 16 -12.087 -4.849 -17.275 1.00 0.00 N ATOM 0 H LYS A 16 -12.836 -7.436 -12.104 1.00 0.00 H new ATOM 0 HA LYS A 16 -15.497 -7.122 -13.347 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -13.225 -8.548 -14.631 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -14.485 -7.556 -15.336 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -13.432 -5.516 -14.653 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.411 -6.330 -13.484 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.909 -7.089 -15.100 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.129 -7.182 -16.354 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.492 -4.443 -15.287 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.262 -5.212 -16.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.779 -3.917 -17.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.912 -5.564 -18.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.103 -4.819 -17.057 1.00 0.00 H new ATOM 314 N TYR A 17 -15.296 -9.373 -11.570 1.00 0.00 N ATOM 315 CA TYR A 17 -15.748 -10.675 -11.109 1.00 0.00 C ATOM 316 C TYR A 17 -17.005 -10.545 -10.247 1.00 0.00 C ATOM 317 O TYR A 17 -17.320 -9.459 -9.761 1.00 0.00 O ATOM 318 CB TYR A 17 -14.612 -11.236 -10.251 1.00 0.00 C ATOM 319 CG TYR A 17 -13.688 -12.200 -10.996 1.00 0.00 C ATOM 320 CD1 TYR A 17 -13.154 -11.840 -12.217 1.00 0.00 C ATOM 321 CD2 TYR A 17 -13.388 -13.431 -10.448 1.00 0.00 C ATOM 322 CE1 TYR A 17 -12.283 -12.748 -12.919 1.00 0.00 C ATOM 323 CE2 TYR A 17 -12.517 -14.339 -11.150 1.00 0.00 C ATOM 324 CZ TYR A 17 -12.008 -13.953 -12.350 1.00 0.00 C ATOM 325 OH TYR A 17 -11.186 -14.810 -13.013 1.00 0.00 O ATOM 0 H TYR A 17 -15.170 -8.679 -10.833 1.00 0.00 H new ATOM 0 HA TYR A 17 -15.991 -11.319 -11.955 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -14.019 -10.407 -9.864 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -15.040 -11.751 -9.391 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.389 -10.877 -12.646 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -13.806 -13.713 -9.493 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.858 -12.478 -13.875 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.274 -15.305 -10.732 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.077 -15.631 -12.489 1.00 0.00 H new ATOM 335 N GLY A 18 -17.691 -11.667 -10.083 1.00 0.00 N ATOM 336 CA GLY A 18 -18.907 -11.692 -9.289 1.00 0.00 C ATOM 337 C GLY A 18 -19.871 -12.767 -9.795 1.00 0.00 C ATOM 338 O GLY A 18 -21.014 -12.470 -10.137 1.00 0.00 O ATOM 0 H GLY A 18 -17.427 -12.566 -10.487 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -18.660 -11.883 -8.245 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -19.391 -10.716 -9.329 1.00 0.00 H new TER 342 GLY A 18