USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 246 hydrogens (55 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 NoAdj-H: B 13 NAL H2 : B 13 NAL N : B 12 ILE C :(H bumps) USER MOD NoAdj-H: B 13 NAL H : B 13 NAL N : B 12 ILE C :(H bumps) USER MOD NoAdj-H: B 19 NLE HN2 : B 19 NLE N : B 18 ARG C :(H bumps) USER MOD NoAdj-H: B 21 NAL H2 : B 21 NAL N : B 20 LYS C :(H bumps) USER MOD NoAdj-H: B 21 NAL H : B 21 NAL N : B 20 LYS C :(H bumps) USER MOD NoAdj-H: A 7 ACAHN62 : A 7 ACA N6 : A 6 LEU C :(H bumps) USER MOD Single : B 9 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -7.11! C(o=-7.1!,f=-13!) USER MOD Single : B 16 ASN :FLIP amide:sc= -2.64 F(o=-4.4!,f=-2.6) USER MOD Single : B 20 LYS NZ :NH3+ 178:sc= -0.577 (180deg=-0.62) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 8.003 2.945 3.477 1.00 0.00 N ATOM 2 CA PRO A 2 7.569 1.736 4.168 1.00 0.00 C ATOM 3 C PRO A 2 6.619 0.854 3.337 1.00 0.00 C ATOM 4 O PRO A 2 5.529 0.510 3.795 1.00 0.00 O ATOM 5 CB PRO A 2 6.810 2.352 5.334 1.00 0.00 C ATOM 6 CG PRO A 2 6.156 3.570 4.745 1.00 0.00 C ATOM 7 CD PRO A 2 6.919 3.931 3.486 1.00 0.00 C ATOM 0 HA PRO A 2 8.394 1.069 4.417 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.072 1.660 5.739 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.481 2.616 6.151 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.109 3.370 4.515 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.174 4.397 5.455 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.294 3.854 2.597 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.300 4.952 3.521 1.00 0.00 H new ATOM 15 N PRO A 3 7.017 0.472 2.111 1.00 0.00 N ATOM 16 CA PRO A 3 6.200 -0.370 1.223 1.00 0.00 C ATOM 17 C PRO A 3 5.797 -1.697 1.859 1.00 0.00 C ATOM 18 O PRO A 3 6.651 -2.485 2.261 1.00 0.00 O ATOM 19 CB PRO A 3 7.118 -0.621 0.017 1.00 0.00 C ATOM 20 CG PRO A 3 8.486 -0.266 0.485 1.00 0.00 C ATOM 21 CD PRO A 3 8.294 0.824 1.493 1.00 0.00 C ATOM 0 HA PRO A 3 5.258 0.119 0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.070 -1.661 -0.304 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.823 -0.010 -0.836 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.985 -1.128 0.929 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.109 0.071 -0.343 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.104 0.848 2.222 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.259 1.807 1.024 1.00 0.00 H new ATOM 29 N ILE A 4 4.488 -1.941 1.931 1.00 0.00 N ATOM 30 CA ILE A 4 3.959 -3.177 2.508 1.00 0.00 C ATOM 31 C ILE A 4 4.432 -3.350 3.947 1.00 0.00 C ATOM 32 O ILE A 4 3.671 -3.130 4.889 1.00 0.00 O ATOM 33 CB ILE A 4 4.382 -4.413 1.672 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.471 -4.565 0.447 1.00 0.00 C ATOM 35 CG2 ILE A 4 4.375 -5.682 2.519 1.00 0.00 C ATOM 36 CD1 ILE A 4 2.263 -5.452 0.668 1.00 0.00 C ATOM 0 H ILE A 4 3.772 -1.296 1.596 1.00 0.00 H new ATOM 0 HA ILE A 4 2.872 -3.102 2.496 1.00 0.00 H new ATOM 0 HB ILE A 4 5.403 -4.256 1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.129 -3.577 0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.057 -4.970 -0.378 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.676 -6.531 1.905 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.072 -5.569 3.349 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.372 -5.854 2.909 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.676 -5.502 -0.249 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.593 -6.454 0.943 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.650 -5.039 1.469 1.00 0.00 H new ATOM 48 N LEU A 5 5.696 -3.756 4.090 1.00 0.00 N ATOM 49 CA LEU A 5 6.333 -3.984 5.389 1.00 0.00 C ATOM 50 C LEU A 5 5.455 -3.550 6.561 1.00 0.00 C ATOM 51 O LEU A 5 4.971 -4.386 7.323 1.00 0.00 O ATOM 52 CB LEU A 5 7.672 -3.250 5.436 1.00 0.00 C ATOM 53 CG LEU A 5 7.657 -1.828 4.863 1.00 0.00 C ATOM 54 CD1 LEU A 5 7.837 -0.798 5.972 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.739 -1.668 3.812 1.00 0.00 C ATOM 0 H LEU A 5 6.313 -3.938 3.298 1.00 0.00 H new ATOM 0 HA LEU A 5 6.489 -5.058 5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.007 -3.203 6.472 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.410 -3.837 4.889 1.00 0.00 H new ATOM 0 HG LEU A 5 6.688 -1.660 4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.823 0.204 5.544 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.026 -0.895 6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.791 -0.965 6.473 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.714 -0.653 3.416 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.714 -1.858 4.261 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.568 -2.378 3.003 1.00 0.00 H new ATOM 67 N LEU A 6 5.243 -2.240 6.687 1.00 0.00 N ATOM 68 CA LEU A 6 4.415 -1.686 7.750 1.00 0.00 C ATOM 69 C LEU A 6 4.702 -0.201 7.947 1.00 0.00 C ATOM 70 O LEU A 6 5.726 0.173 8.518 1.00 0.00 O ATOM 71 CB LEU A 6 4.630 -2.434 9.073 1.00 0.00 C ATOM 72 CG LEU A 6 3.497 -3.379 9.474 1.00 0.00 C ATOM 73 CD1 LEU A 6 3.972 -4.360 10.534 1.00 0.00 C ATOM 74 CD2 LEU A 6 2.298 -2.588 9.975 1.00 0.00 C ATOM 0 H LEU A 6 5.638 -1.540 6.059 1.00 0.00 H new ATOM 0 HA LEU A 6 3.375 -1.809 7.447 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.554 -3.008 9.002 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.770 -1.702 9.868 1.00 0.00 H new ATOM 0 HG LEU A 6 3.192 -3.946 8.595 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.153 -5.025 10.808 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.801 -4.948 10.140 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.304 -3.811 11.415 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.500 -3.276 10.256 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.589 -1.996 10.842 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.944 -1.925 9.186 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.936 4.613 1.732 1.00 0.00 N ATOM 88 CA ARG B 8 2.536 5.178 0.450 1.00 0.00 C ATOM 89 C ARG B 8 3.443 4.730 -0.705 1.00 0.00 C ATOM 90 O ARG B 8 3.170 5.041 -1.863 1.00 0.00 O ATOM 91 CB ARG B 8 2.507 6.702 0.539 1.00 0.00 C ATOM 92 CG ARG B 8 2.065 7.382 -0.748 1.00 0.00 C ATOM 93 CD ARG B 8 3.249 7.947 -1.516 1.00 0.00 C ATOM 94 NE ARG B 8 3.932 9.002 -0.771 1.00 0.00 N ATOM 95 CZ ARG B 8 5.140 9.468 -1.084 1.00 0.00 C ATOM 96 NH1 ARG B 8 5.799 8.975 -2.125 1.00 0.00 N ATOM 97 NH2 ARG B 8 5.689 10.428 -0.353 1.00 0.00 N ATOM 0 HA ARG B 8 1.537 4.802 0.230 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.835 6.997 1.345 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.501 7.060 0.806 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.532 6.666 -1.374 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.365 8.184 -0.515 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.953 7.145 -1.737 1.00 0.00 H new ATOM 0 HD3 ARG B 8 2.906 8.342 -2.472 1.00 0.00 H new ATOM 0 HE ARG B 8 3.456 9.405 0.036 1.00 0.00 H new ATOM 0 HH11 ARG B 8 5.381 8.236 -2.690 1.00 0.00 H new ATOM 0 HH12 ARG B 8 6.724 9.335 -2.360 1.00 0.00 H new ATOM 0 HH21 ARG B 8 5.186 10.809 0.449 1.00 0.00 H new ATOM 0 HH22 ARG B 8 6.614 10.785 -0.592 1.00 0.00 H new ATOM 111 N GLN B 9 4.506 3.987 -0.402 1.00 0.00 N ATOM 112 CA GLN B 9 5.405 3.493 -1.443 1.00 0.00 C ATOM 113 C GLN B 9 4.674 2.456 -2.269 1.00 0.00 C ATOM 114 O GLN B 9 4.305 2.708 -3.416 1.00 0.00 O ATOM 115 CB GLN B 9 6.654 2.892 -0.815 1.00 0.00 C ATOM 116 CG GLN B 9 7.515 2.108 -1.796 1.00 0.00 C ATOM 117 CD GLN B 9 8.300 3.007 -2.732 1.00 0.00 C ATOM 118 OE1 GLN B 9 8.986 3.930 -2.294 1.00 0.00 O ATOM 119 NE2 GLN B 9 8.201 2.739 -4.029 1.00 0.00 N ATOM 0 H GLN B 9 4.764 3.716 0.547 1.00 0.00 H new ATOM 0 HA GLN B 9 5.713 4.317 -2.087 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.252 3.692 -0.379 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.359 2.234 0.002 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.207 1.475 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.879 1.446 -2.383 1.00 0.00 H new ATOM 0 HE21 GLN B 9 7.620 1.963 -4.347 1.00 0.00 H new ATOM 0 HE22 GLN B 9 8.706 3.309 -4.708 1.00 0.00 H new ATOM 128 N ILE B 10 4.414 1.309 -1.653 1.00 0.00 N ATOM 129 CA ILE B 10 3.649 0.252 -2.291 1.00 0.00 C ATOM 130 C ILE B 10 2.199 0.720 -2.340 1.00 0.00 C ATOM 131 O ILE B 10 1.276 0.021 -1.923 1.00 0.00 O ATOM 132 CB ILE B 10 3.814 -1.107 -1.534 1.00 0.00 C ATOM 133 CG1 ILE B 10 5.057 -1.830 -2.053 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.595 -2.013 -1.696 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.420 -3.061 -1.252 1.00 0.00 C ATOM 0 H ILE B 10 4.725 1.089 -0.707 1.00 0.00 H new ATOM 0 HA ILE B 10 4.011 0.064 -3.302 1.00 0.00 H new ATOM 0 HB ILE B 10 3.917 -0.882 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.893 -2.118 -3.091 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.900 -1.139 -2.043 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.758 -2.944 -1.152 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.713 -1.511 -1.299 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.442 -2.232 -2.753 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.311 -3.522 -1.678 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.617 -2.777 -0.218 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.594 -3.772 -1.282 1.00 0.00 H new ATOM 147 N LYS B 11 2.011 1.946 -2.857 1.00 0.00 N ATOM 148 CA LYS B 11 0.695 2.547 -2.978 1.00 0.00 C ATOM 149 C LYS B 11 -0.049 1.857 -4.086 1.00 0.00 C ATOM 150 O LYS B 11 -0.674 2.481 -4.942 1.00 0.00 O ATOM 151 CB LYS B 11 0.792 4.048 -3.249 1.00 0.00 C ATOM 152 CG LYS B 11 1.637 4.398 -4.464 1.00 0.00 C ATOM 153 CD LYS B 11 0.841 5.194 -5.488 1.00 0.00 C ATOM 154 CE LYS B 11 1.641 6.371 -6.029 1.00 0.00 C ATOM 155 NZ LYS B 11 2.055 6.159 -7.443 1.00 0.00 N ATOM 0 H LYS B 11 2.770 2.536 -3.198 1.00 0.00 H new ATOM 0 HA LYS B 11 0.158 2.424 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.212 4.448 -3.389 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.212 4.540 -2.372 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.507 4.975 -4.149 1.00 0.00 H new ATOM 0 HG3 LYS B 11 2.011 3.483 -4.924 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.551 4.541 -6.311 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.079 5.558 -5.031 1.00 0.00 H new ATOM 0 HE2 LYS B 11 1.043 7.279 -5.958 1.00 0.00 H new ATOM 0 HE3 LYS B 11 2.526 6.523 -5.411 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.597 6.983 -7.773 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 2.647 5.306 -7.507 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 1.210 6.039 -8.038 1.00 0.00 H new ATOM 169 N ILE B 12 0.047 0.547 -4.048 1.00 0.00 N ATOM 170 CA ILE B 12 -0.579 -0.301 -5.008 1.00 0.00 C ATOM 171 C ILE B 12 -1.561 -1.229 -4.296 1.00 0.00 C ATOM 172 O ILE B 12 -2.568 -1.644 -4.869 1.00 0.00 O ATOM 173 CB ILE B 12 0.477 -1.130 -5.778 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.888 -0.536 -5.615 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.108 -1.231 -7.249 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.005 0.930 -5.986 1.00 0.00 C ATOM 0 H ILE B 12 0.573 0.044 -3.334 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.116 0.315 -5.729 1.00 0.00 H new ATOM 0 HB ILE B 12 0.487 -2.133 -5.351 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.203 -0.661 -4.579 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.582 -1.109 -6.230 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.862 -1.817 -7.774 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.863 -1.716 -7.348 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.060 -0.232 -7.681 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.033 1.261 -5.840 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.726 1.064 -7.031 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.340 1.519 -5.354 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.540 -4.401 -3.327 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.786 -4.111 -3.585 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.220 -4.012 -4.894 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.361 -4.200 -5.958 1.00 0.00 C HETATM 192 C4A NAL B 13 0.983 -4.497 -5.713 1.00 0.00 C HETATM 193 C5 NAL B 13 1.877 -4.704 -6.768 1.00 0.00 C HETATM 194 C6 NAL B 13 3.204 -4.972 -6.495 1.00 0.00 C HETATM 195 C7 NAL B 13 3.656 -5.049 -5.193 1.00 0.00 C HETATM 196 C8 NAL B 13 2.792 -4.851 -4.133 1.00 0.00 C HETATM 197 C8A NAL B 13 1.443 -4.579 -4.381 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.745 -3.881 -2.449 1.00 0.00 C HETATM 199 CA NAL B 13 -2.107 -2.412 -2.220 1.00 0.00 C HETATM 200 C NAL B 13 -2.001 -2.076 -0.726 1.00 0.00 C HETATM 201 N NAL B 13 -1.258 -1.541 -3.027 1.00 0.00 N HETATM 202 O NAL B 13 -2.880 -1.419 -0.172 1.00 0.00 O HETATM 0 HA NAL B 13 -3.137 -2.244 -2.534 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.659 -4.443 -2.641 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.310 -4.283 -1.534 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.160 -4.907 -3.109 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.706 -5.268 -4.999 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.903 -5.125 -7.317 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.529 -4.654 -7.800 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.728 -4.118 -6.981 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.267 -3.780 -5.091 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.885 -4.492 -2.297 1.00 0.00 H new ATOM 214 N PHE B 14 -0.924 -2.530 -0.075 1.00 0.00 N ATOM 215 CA PHE B 14 -0.724 -2.266 1.355 1.00 0.00 C ATOM 216 C PHE B 14 -0.607 -0.779 1.612 1.00 0.00 C ATOM 217 O PHE B 14 -1.232 -0.244 2.523 1.00 0.00 O ATOM 218 CB PHE B 14 0.520 -2.989 1.869 1.00 0.00 C ATOM 219 CG PHE B 14 0.207 -4.266 2.591 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.384 -5.326 1.924 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.505 -4.408 3.937 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.673 -6.502 2.583 1.00 0.00 C ATOM 223 CE2 PHE B 14 0.218 -5.584 4.603 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.372 -6.633 3.925 1.00 0.00 C ATOM 0 H PHE B 14 -0.182 -3.078 -0.511 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.593 -2.645 1.893 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.179 -3.207 1.028 1.00 0.00 H new ATOM 0 HB3 PHE B 14 1.067 -2.325 2.539 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.621 -5.230 0.875 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.967 -3.591 4.471 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.134 -7.320 2.050 1.00 0.00 H new ATOM 0 HE2 PHE B 14 0.455 -5.683 5.652 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.597 -7.554 4.443 1.00 0.00 H new ATOM 234 N GLN B 15 0.171 -0.113 0.782 1.00 0.00 N ATOM 235 CA GLN B 15 0.336 1.323 0.891 1.00 0.00 C ATOM 236 C GLN B 15 -0.693 2.003 0.004 1.00 0.00 C ATOM 237 O GLN B 15 -0.589 3.194 -0.288 1.00 0.00 O ATOM 238 CB GLN B 15 1.747 1.721 0.476 1.00 0.00 C ATOM 239 CG GLN B 15 2.815 0.828 1.076 1.00 0.00 C ATOM 240 CD GLN B 15 3.286 1.310 2.430 1.00 0.00 C ATOM 241 OE1 GLN B 15 4.214 2.112 2.525 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.648 0.817 3.486 1.00 0.00 N ATOM 0 H GLN B 15 0.700 -0.544 0.024 1.00 0.00 H new ATOM 0 HA GLN B 15 0.186 1.636 1.924 1.00 0.00 H new ATOM 0 HB2 GLN B 15 1.823 1.689 -0.611 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.931 2.752 0.778 1.00 0.00 H new ATOM 0 HG2 GLN B 15 2.424 -0.185 1.171 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.666 0.779 0.396 1.00 0.00 H new ATOM 0 HE21 GLN B 15 1.884 0.154 3.356 1.00 0.00 H new ATOM 0 HE22 GLN B 15 2.922 1.102 4.426 1.00 0.00 H new ATOM 251 N ASN B 16 -1.687 1.217 -0.429 1.00 0.00 N ATOM 252 CA ASN B 16 -2.747 1.699 -1.294 1.00 0.00 C ATOM 253 C ASN B 16 -4.131 1.481 -0.693 1.00 0.00 C ATOM 254 O ASN B 16 -5.095 2.043 -1.169 1.00 0.00 O ATOM 255 CB ASN B 16 -2.681 0.978 -2.632 1.00 0.00 C ATOM 256 CG ASN B 16 -3.244 1.807 -3.771 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.848 3.073 -3.843 1.00 0.00 O flip ATOM 258 ND2 ASN B 16 -4.030 1.313 -4.581 1.00 0.00 N flip ATOM 0 H ASN B 16 -1.770 0.230 -0.184 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.596 2.771 -1.419 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.644 0.722 -2.852 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.233 0.041 -2.563 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.309 0.336 -4.490 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -4.402 1.881 -5.342 1.00 0.00 H new ATOM 265 N ARG B 17 -4.252 0.632 0.320 1.00 0.00 N ATOM 266 CA ARG B 17 -5.570 0.348 0.896 1.00 0.00 C ATOM 267 C ARG B 17 -6.506 -0.076 -0.228 1.00 0.00 C ATOM 268 O ARG B 17 -7.721 0.064 -0.132 1.00 0.00 O ATOM 269 CB ARG B 17 -6.176 1.592 1.568 1.00 0.00 C ATOM 270 CG ARG B 17 -7.548 1.378 2.201 1.00 0.00 C ATOM 271 CD ARG B 17 -8.257 2.700 2.447 1.00 0.00 C ATOM 272 NE ARG B 17 -9.045 2.675 3.677 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.953 3.593 3.996 1.00 0.00 C ATOM 274 NH1 ARG B 17 -10.192 4.614 3.182 1.00 0.00 N ATOM 275 NH2 ARG B 17 -10.626 3.490 5.134 1.00 0.00 N ATOM 0 H ARG B 17 -3.475 0.135 0.755 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.452 -0.434 1.646 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.488 1.942 2.337 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.255 2.386 0.825 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -8.158 0.752 1.549 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.436 0.842 3.144 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -7.521 3.502 2.504 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -8.909 2.925 1.603 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.889 1.907 4.330 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.678 4.698 2.305 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -10.890 5.314 3.433 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -10.447 2.708 5.763 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -11.323 4.193 5.380 1.00 0.00 H new ATOM 289 N ARG B 18 -5.906 -0.504 -1.334 1.00 0.00 N ATOM 290 CA ARG B 18 -6.639 -0.844 -2.535 1.00 0.00 C ATOM 291 C ARG B 18 -6.710 0.419 -3.402 1.00 0.00 C ATOM 292 O ARG B 18 -6.811 0.341 -4.625 1.00 0.00 O ATOM 293 CB ARG B 18 -8.047 -1.367 -2.226 1.00 0.00 C ATOM 294 CG ARG B 18 -8.625 -2.244 -3.326 1.00 0.00 C ATOM 295 CD ARG B 18 -9.915 -2.917 -2.885 1.00 0.00 C ATOM 296 NE ARG B 18 -9.739 -4.352 -2.673 1.00 0.00 N ATOM 297 CZ ARG B 18 -9.470 -5.218 -3.647 1.00 0.00 C ATOM 298 NH1 ARG B 18 -9.343 -4.799 -4.900 1.00 0.00 N ATOM 299 NH2 ARG B 18 -9.326 -6.506 -3.367 1.00 0.00 N ATOM 0 H ARG B 18 -4.896 -0.623 -1.417 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.124 -1.650 -3.058 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.019 -1.936 -1.297 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.712 -0.520 -2.061 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -8.814 -1.639 -4.213 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -7.896 -3.003 -3.608 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.268 -2.455 -1.963 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -10.685 -2.754 -3.639 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.828 -4.711 -1.722 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -9.452 -3.809 -5.120 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -9.137 -5.467 -5.643 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.421 -6.833 -2.405 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -9.120 -7.170 -4.113 1.00 0.00 H new HETATM 313 N NLE B 19 -6.618 1.593 -2.740 1.00 0.00 N HETATM 314 CA NLE B 19 -6.630 2.878 -3.433 1.00 0.00 C HETATM 315 C NLE B 19 -5.699 3.917 -2.757 1.00 0.00 C HETATM 316 O NLE B 19 -4.913 4.570 -3.444 1.00 0.00 O HETATM 317 CB NLE B 19 -8.057 3.425 -3.575 1.00 0.00 C HETATM 318 CG NLE B 19 -8.700 3.864 -2.267 1.00 0.00 C HETATM 319 CD NLE B 19 -9.927 3.030 -1.941 1.00 0.00 C HETATM 320 CE NLE B 19 -9.567 1.690 -1.343 1.00 0.00 C HETATM 0 HG3 NLE B 19 -7.975 3.778 -1.457 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.981 4.915 -2.333 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -8.956 1.129 -2.050 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -9.008 1.842 -0.420 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.478 1.131 -1.127 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.561 3.578 -1.244 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.510 2.875 -2.849 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -8.041 4.273 -4.259 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.682 2.658 -4.033 1.00 0.00 H new HETATM 0 HA NLE B 19 -6.237 2.699 -4.434 1.00 0.00 H new HETATM 0 H NLE B 19 -6.038 1.466 -1.911 1.00 0.00 H new ATOM 332 N LYS B 20 -5.754 4.048 -1.417 1.00 0.00 N ATOM 333 CA LYS B 20 -4.867 4.984 -0.702 1.00 0.00 C ATOM 334 C LYS B 20 -3.748 4.221 0.003 1.00 0.00 C ATOM 335 O LYS B 20 -2.610 4.234 -0.455 1.00 0.00 O ATOM 336 CB LYS B 20 -5.616 5.845 0.324 1.00 0.00 C ATOM 337 CG LYS B 20 -4.689 6.599 1.289 1.00 0.00 C ATOM 338 CD LYS B 20 -3.417 7.103 0.600 1.00 0.00 C ATOM 339 CE LYS B 20 -2.265 7.314 1.578 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.686 8.083 2.781 1.00 0.00 N ATOM 0 H LYS B 20 -6.393 3.526 -0.817 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.451 5.653 -1.455 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.239 6.566 -0.205 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.286 5.207 0.901 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -5.226 7.445 1.719 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -4.416 5.942 2.115 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.114 6.387 -0.164 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.632 8.042 0.090 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.870 6.346 1.887 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -1.455 7.843 1.075 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.882 8.174 3.434 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.007 9.029 2.493 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -3.464 7.584 3.258 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.379 5.145 4.257 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.945 3.914 3.797 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.502 2.965 4.696 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.480 3.211 6.055 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.915 4.448 6.537 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.916 4.725 7.908 1.00 0.00 C HETATM 360 C6 NAL B 21 -2.330 5.965 8.355 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.756 6.930 7.463 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.769 6.681 6.104 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.353 5.433 5.627 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.917 3.604 2.326 1.00 0.00 C HETATM 365 CA NAL B 21 -3.084 2.757 1.842 1.00 0.00 C HETATM 366 C NAL B 21 -3.683 1.981 3.005 1.00 0.00 C HETATM 367 N NAL B 21 -4.076 3.549 1.109 1.00 0.00 N HETATM 368 O NAL B 21 -4.304 2.551 3.904 1.00 0.00 O HETATM 0 HA NAL B 21 -2.709 2.031 1.121 1.00 0.00 H new HETATM 0 H92 NAL B 21 -1.908 4.541 1.769 1.00 0.00 H new HETATM 0 H91 NAL B 21 -0.986 3.086 2.093 1.00 0.00 H new HETATM 0 H8 NAL B 21 -3.101 7.451 5.408 1.00 0.00 H new HETATM 0 H7 NAL B 21 -3.086 7.900 7.836 1.00 0.00 H new HETATM 0 H6 NAL B 21 -2.320 6.184 9.423 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.592 3.966 8.620 1.00 0.00 H new HETATM 0 H4 NAL B 21 -1.126 2.446 6.746 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.161 1.998 4.325 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.742 5.892 3.551 1.00 0.00 H new ATOM 380 N LYS B 22 -3.469 0.670 2.975 1.00 0.00 N ATOM 381 CA LYS B 22 -3.961 -0.217 4.010 1.00 0.00 C ATOM 382 C LYS B 22 -3.574 -1.666 3.703 1.00 0.00 C ATOM 383 O LYS B 22 -2.540 -2.151 4.164 1.00 0.00 O ATOM 384 CB LYS B 22 -5.481 -0.075 4.139 1.00 0.00 C ATOM 385 CG LYS B 22 -6.127 -1.078 5.082 1.00 0.00 C ATOM 386 CD LYS B 22 -7.634 -1.138 4.877 1.00 0.00 C ATOM 387 CE LYS B 22 -7.996 -1.737 3.523 1.00 0.00 C ATOM 388 NZ LYS B 22 -9.464 -1.706 3.274 1.00 0.00 N ATOM 0 H LYS B 22 -2.951 0.199 2.233 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.504 0.060 4.960 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.712 0.932 4.486 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -5.929 -0.182 3.151 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.696 -2.065 4.917 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -5.909 -0.803 6.114 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.086 -1.733 5.671 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.052 -0.134 4.954 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.483 -1.187 2.734 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -7.642 -2.767 3.476 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.667 -2.123 2.343 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -9.953 -2.252 4.012 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.799 -0.722 3.293 1.00 0.00 H new ATOM 402 N LYS B 23 -4.405 -2.352 2.918 1.00 0.00 N ATOM 403 CA LYS B 23 -4.143 -3.738 2.548 1.00 0.00 C ATOM 404 C LYS B 23 -3.721 -3.833 1.084 1.00 0.00 C ATOM 405 O LYS B 23 -2.624 -4.293 0.770 1.00 0.00 O ATOM 406 CB LYS B 23 -5.388 -4.596 2.788 1.00 0.00 C ATOM 407 CG LYS B 23 -5.311 -5.439 4.050 1.00 0.00 C ATOM 408 CD LYS B 23 -5.186 -4.572 5.292 1.00 0.00 C ATOM 409 CE LYS B 23 -4.661 -5.370 6.474 1.00 0.00 C ATOM 410 NZ LYS B 23 -3.183 -5.251 6.612 1.00 0.00 N ATOM 0 H LYS B 23 -5.265 -1.968 2.527 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.330 -4.110 3.171 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.261 -3.946 2.848 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.537 -5.253 1.931 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -6.202 -6.062 4.128 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.456 -6.112 3.987 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -4.516 -3.737 5.089 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -6.159 -4.147 5.541 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -5.140 -5.021 7.389 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -4.931 -6.419 6.352 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -2.865 -5.810 7.429 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -2.724 -5.607 5.749 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -2.927 -4.253 6.754 1.00 0.00 H new HETATM 424 N NH2 B 24 -4.600 -3.397 0.190 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.152 7.668 0.920 1.00 0.00 N HETATM 429 CA ABU A 1 9.973 6.475 1.264 1.00 0.00 C HETATM 430 CB ABU A 1 9.151 5.240 1.555 1.00 0.00 C HETATM 431 CG ABU A 1 9.650 4.576 2.842 1.00 0.00 C HETATM 432 CD ABU A 1 9.232 3.121 2.952 1.00 0.00 C HETATM 433 OE2 ABU A 1 10.094 2.246 3.026 1.00 0.00 O HETATM 0 HB1 ABU A 1 8.099 5.508 1.657 1.00 0.00 H new HETATM 0 HB2 ABU A 1 9.222 4.540 0.723 1.00 0.00 H new HETATM 0 HG1 ABU A 1 9.054 3.687 3.047 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.696 4.293 2.723 1.00 0.00 H new HETATM 0 HE2 ABU A 1 9.555 5.275 3.673 1.00 0.00 H new HETATM 443 C1 ACA A 7 2.025 4.288 2.646 1.00 0.00 C HETATM 444 O2 ACA A 7 0.816 4.443 2.469 1.00 0.00 O HETATM 445 C2 ACA A 7 2.577 4.068 4.037 1.00 0.00 C HETATM 446 C3 ACA A 7 1.576 3.397 4.963 1.00 0.00 C HETATM 447 C4 ACA A 7 2.119 3.247 6.381 1.00 0.00 C HETATM 448 C5 ACA A 7 3.599 2.887 6.398 1.00 0.00 C HETATM 449 C6 ACA A 7 3.966 2.086 7.614 1.00 0.00 C HETATM 450 N6 ACA A 7 3.790 0.640 7.473 1.00 0.00 N HETATM 0 HN61 ACA A 7 3.442 0.252 6.596 1.00 0.00 H new HETATM 0 H62 ACA A 7 5.007 2.288 7.864 1.00 0.00 H new HETATM 0 H61 ACA A 7 3.363 2.431 8.454 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.845 2.319 5.501 1.00 0.00 H new HETATM 0 H51 ACA A 7 4.195 3.799 6.371 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.968 4.179 6.926 1.00 0.00 H new HETATM 0 H41 ACA A 7 1.554 2.476 6.905 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.656 3.982 4.987 1.00 0.00 H new HETATM 0 H31 ACA A 7 1.319 2.414 4.568 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.476 3.455 3.974 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.874 5.027 4.462 1.00 0.00 H new