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= -0.42 X(o=-0.42,f=0) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -7.86! C(o=-7.9!,f=-14!) USER MOD Single : B 16 ASN : amide:sc= -7.05! C(o=-7.1!,f=-10!) USER MOD Single : B 20 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.00134) USER MOD Single : B 22 LYS NZ :NH3+ -162:sc= -0.198 (180deg=-0.471) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.888 3.124 3.344 1.00 0.00 N ATOM 2 CA PRO A 2 7.348 2.034 4.145 1.00 0.00 C ATOM 3 C PRO A 2 6.401 1.113 3.355 1.00 0.00 C ATOM 4 O PRO A 2 5.272 0.866 3.782 1.00 0.00 O ATOM 5 CB PRO A 2 6.554 2.825 5.174 1.00 0.00 C ATOM 6 CG PRO A 2 6.015 4.000 4.406 1.00 0.00 C ATOM 7 CD PRO A 2 6.844 4.131 3.141 1.00 0.00 C ATOM 0 HA PRO A 2 8.115 1.363 4.532 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.749 2.226 5.601 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.186 3.147 6.002 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.963 3.850 4.162 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.077 4.910 5.002 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.255 3.930 2.246 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.261 5.132 3.030 1.00 0.00 H new ATOM 15 N PRO A 3 6.841 0.596 2.193 1.00 0.00 N ATOM 16 CA PRO A 3 6.024 -0.292 1.351 1.00 0.00 C ATOM 17 C PRO A 3 5.620 -1.583 2.055 1.00 0.00 C ATOM 18 O PRO A 3 6.454 -2.241 2.671 1.00 0.00 O ATOM 19 CB PRO A 3 6.945 -0.609 0.166 1.00 0.00 C ATOM 20 CG PRO A 3 8.316 -0.324 0.665 1.00 0.00 C ATOM 21 CD PRO A 3 8.162 0.831 1.603 1.00 0.00 C ATOM 0 HA PRO A 3 5.083 0.183 1.075 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.845 -1.649 -0.145 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.703 0.008 -0.700 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.737 -1.191 1.174 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.990 -0.077 -0.155 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.946 0.845 2.360 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.207 1.786 1.080 1.00 0.00 H new ATOM 29 N ILE A 4 4.339 -1.937 1.929 1.00 0.00 N ATOM 30 CA ILE A 4 3.764 -3.156 2.514 1.00 0.00 C ATOM 31 C ILE A 4 4.085 -3.328 3.999 1.00 0.00 C ATOM 32 O ILE A 4 3.174 -3.486 4.812 1.00 0.00 O ATOM 33 CB ILE A 4 4.170 -4.430 1.727 1.00 0.00 C ATOM 34 CG1 ILE A 4 3.422 -5.653 2.272 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.676 -4.661 1.749 1.00 0.00 C ATOM 36 CD1 ILE A 4 4.025 -6.247 3.530 1.00 0.00 C ATOM 0 H ILE A 4 3.660 -1.379 1.411 1.00 0.00 H new ATOM 0 HA ILE A 4 2.685 -3.026 2.432 1.00 0.00 H new ATOM 0 HB ILE A 4 3.886 -4.278 0.686 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.389 -5.370 2.477 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.395 -6.421 1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.914 -5.563 1.186 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.182 -3.808 1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.011 -4.778 2.780 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.434 -7.107 3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.048 -6.564 3.328 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.027 -5.498 4.321 1.00 0.00 H new ATOM 48 N LEU A 5 5.366 -3.310 4.344 1.00 0.00 N ATOM 49 CA LEU A 5 5.812 -3.472 5.723 1.00 0.00 C ATOM 50 C LEU A 5 4.778 -2.971 6.732 1.00 0.00 C ATOM 51 O LEU A 5 4.126 -3.769 7.406 1.00 0.00 O ATOM 52 CB LEU A 5 7.140 -2.742 5.914 1.00 0.00 C ATOM 53 CG LEU A 5 7.229 -1.365 5.245 1.00 0.00 C ATOM 54 CD1 LEU A 5 7.337 -0.259 6.288 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.414 -1.318 4.301 1.00 0.00 C ATOM 0 H LEU A 5 6.126 -3.183 3.676 1.00 0.00 H new ATOM 0 HA LEU A 5 5.943 -4.538 5.910 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.320 -2.622 6.982 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.941 -3.370 5.524 1.00 0.00 H new ATOM 0 HG LEU A 5 6.316 -1.203 4.673 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.399 0.708 5.788 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.458 -0.279 6.932 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.232 -0.414 6.891 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.467 -0.335 3.832 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.332 -1.503 4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.297 -2.081 3.532 1.00 0.00 H new ATOM 67 N LEU A 6 4.627 -1.650 6.817 1.00 0.00 N ATOM 68 CA LEU A 6 3.667 -1.028 7.727 1.00 0.00 C ATOM 69 C LEU A 6 4.054 0.421 8.006 1.00 0.00 C ATOM 70 O LEU A 6 4.962 0.690 8.795 1.00 0.00 O ATOM 71 CB LEU A 6 3.570 -1.798 9.050 1.00 0.00 C ATOM 72 CG LEU A 6 2.314 -2.658 9.206 1.00 0.00 C ATOM 73 CD1 LEU A 6 2.654 -3.985 9.870 1.00 0.00 C ATOM 74 CD2 LEU A 6 1.254 -1.914 10.007 1.00 0.00 C ATOM 0 H LEU A 6 5.163 -0.984 6.260 1.00 0.00 H new ATOM 0 HA LEU A 6 2.692 -1.054 7.240 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.446 -2.440 9.145 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.608 -1.084 9.873 1.00 0.00 H new ATOM 0 HG LEU A 6 1.913 -2.864 8.214 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.749 -4.583 9.973 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.377 -4.524 9.258 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.080 -3.800 10.856 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.368 -2.541 10.108 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.645 -1.677 10.996 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.989 -0.991 9.491 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.797 4.794 1.563 1.00 0.00 N ATOM 88 CA ARG B 8 2.431 5.239 0.228 1.00 0.00 C ATOM 89 C ARG B 8 3.396 4.723 -0.847 1.00 0.00 C ATOM 90 O ARG B 8 3.198 4.982 -2.033 1.00 0.00 O ATOM 91 CB ARG B 8 2.349 6.762 0.192 1.00 0.00 C ATOM 92 CG ARG B 8 2.054 7.330 -1.188 1.00 0.00 C ATOM 93 CD ARG B 8 3.332 7.695 -1.925 1.00 0.00 C ATOM 94 NE ARG B 8 3.151 7.684 -3.375 1.00 0.00 N ATOM 95 CZ ARG B 8 3.974 8.287 -4.230 1.00 0.00 C ATOM 96 NH1 ARG B 8 5.031 8.959 -3.786 1.00 0.00 N ATOM 97 NH2 ARG B 8 3.739 8.221 -5.534 1.00 0.00 N ATOM 0 HA ARG B 8 1.452 4.818 -0.001 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.573 7.091 0.883 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.292 7.176 0.551 1.00 0.00 H new ATOM 0 HG2 ARG B 8 1.493 6.600 -1.771 1.00 0.00 H new ATOM 0 HG3 ARG B 8 1.423 8.214 -1.092 1.00 0.00 H new ATOM 0 HD2 ARG B 8 3.663 8.684 -1.609 1.00 0.00 H new ATOM 0 HD3 ARG B 8 4.120 6.993 -1.653 1.00 0.00 H new ATOM 0 HE ARG B 8 2.346 7.185 -3.754 1.00 0.00 H new ATOM 0 HH11 ARG B 8 5.216 9.015 -2.784 1.00 0.00 H new ATOM 0 HH12 ARG B 8 5.658 9.419 -4.447 1.00 0.00 H new ATOM 0 HH21 ARG B 8 2.928 7.708 -5.881 1.00 0.00 H new ATOM 0 HH22 ARG B 8 4.369 8.683 -6.190 1.00 0.00 H new ATOM 111 N GLN B 9 4.420 3.972 -0.448 1.00 0.00 N ATOM 112 CA GLN B 9 5.359 3.418 -1.417 1.00 0.00 C ATOM 113 C GLN B 9 4.649 2.356 -2.226 1.00 0.00 C ATOM 114 O GLN B 9 4.370 2.545 -3.410 1.00 0.00 O ATOM 115 CB GLN B 9 6.573 2.826 -0.716 1.00 0.00 C ATOM 116 CG GLN B 9 7.512 2.086 -1.656 1.00 0.00 C ATOM 117 CD GLN B 9 8.463 3.018 -2.381 1.00 0.00 C ATOM 118 OE1 GLN B 9 9.659 3.051 -2.090 1.00 0.00 O ATOM 119 NE2 GLN B 9 7.934 3.787 -3.326 1.00 0.00 N ATOM 0 H GLN B 9 4.618 3.736 0.524 1.00 0.00 H new ATOM 0 HA GLN B 9 5.711 4.212 -2.075 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.123 3.626 -0.220 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.236 2.141 0.062 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.088 1.355 -1.088 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.925 1.531 -2.387 1.00 0.00 H new ATOM 0 HE21 GLN B 9 6.937 3.726 -3.534 1.00 0.00 H new ATOM 0 HE22 GLN B 9 8.524 4.438 -3.844 1.00 0.00 H new ATOM 128 N ILE B 10 4.299 1.262 -1.563 1.00 0.00 N ATOM 129 CA ILE B 10 3.547 0.201 -2.202 1.00 0.00 C ATOM 130 C ILE B 10 2.108 0.692 -2.334 1.00 0.00 C ATOM 131 O ILE B 10 1.155 0.021 -1.942 1.00 0.00 O ATOM 132 CB ILE B 10 3.663 -1.141 -1.410 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.903 -1.903 -1.880 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.435 -2.028 -1.584 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.202 -3.134 -1.053 1.00 0.00 C ATOM 0 H ILE B 10 4.526 1.090 -0.583 1.00 0.00 H new ATOM 0 HA ILE B 10 3.948 -0.023 -3.190 1.00 0.00 H new ATOM 0 HB ILE B 10 3.741 -0.889 -0.352 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.766 -2.198 -2.920 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.764 -1.235 -1.848 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.567 -2.947 -1.014 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.551 -1.501 -1.224 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.308 -2.271 -2.639 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.094 -3.626 -1.442 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.371 -2.844 -0.016 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.357 -3.821 -1.105 1.00 0.00 H new ATOM 147 N LYS B 11 1.968 1.906 -2.901 1.00 0.00 N ATOM 148 CA LYS B 11 0.665 2.520 -3.109 1.00 0.00 C ATOM 149 C LYS B 11 -0.032 1.792 -4.225 1.00 0.00 C ATOM 150 O LYS B 11 -0.606 2.384 -5.139 1.00 0.00 O ATOM 151 CB LYS B 11 0.792 4.010 -3.434 1.00 0.00 C ATOM 152 CG LYS B 11 1.465 4.294 -4.766 1.00 0.00 C ATOM 153 CD LYS B 11 0.517 4.990 -5.729 1.00 0.00 C ATOM 154 CE LYS B 11 0.374 6.468 -5.402 1.00 0.00 C ATOM 155 NZ LYS B 11 -0.997 6.969 -5.698 1.00 0.00 N ATOM 0 H LYS B 11 2.752 2.474 -3.221 1.00 0.00 H new ATOM 0 HA LYS B 11 0.083 2.443 -2.191 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.202 4.457 -3.438 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.358 4.498 -2.641 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.345 4.917 -4.605 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.812 3.359 -5.207 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.885 4.876 -6.749 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.461 4.511 -5.688 1.00 0.00 H new ATOM 0 HE2 LYS B 11 0.601 6.631 -4.348 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.102 7.040 -5.977 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -1.056 7.980 -5.462 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -1.204 6.837 -6.708 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -1.690 6.441 -5.130 1.00 0.00 H new ATOM 169 N ILE B 12 0.047 0.487 -4.125 1.00 0.00 N ATOM 170 CA ILE B 12 -0.538 -0.405 -5.070 1.00 0.00 C ATOM 171 C ILE B 12 -1.549 -1.286 -4.345 1.00 0.00 C ATOM 172 O ILE B 12 -2.563 -1.685 -4.914 1.00 0.00 O ATOM 173 CB ILE B 12 0.546 -1.282 -5.740 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.950 -0.670 -5.575 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.226 -1.494 -7.211 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.069 0.775 -6.022 1.00 0.00 C ATOM 0 H ILE B 12 0.533 0.015 -3.363 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.034 0.170 -5.852 1.00 0.00 H new ATOM 0 HB ILE B 12 0.546 -2.250 -5.239 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.239 -0.737 -4.526 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.662 -1.271 -6.141 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.999 -2.113 -7.666 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.739 -1.991 -7.305 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.188 -0.530 -7.718 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.091 1.120 -5.869 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.815 0.851 -7.079 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.386 1.393 -5.440 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.480 -4.497 -3.283 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.837 -4.168 -3.550 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.265 -4.077 -4.862 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.409 -4.309 -5.921 1.00 0.00 C HETATM 192 C4A NAL B 13 0.923 -4.644 -5.666 1.00 0.00 C HETATM 193 C5 NAL B 13 1.813 -4.895 -6.715 1.00 0.00 C HETATM 194 C6 NAL B 13 3.131 -5.202 -6.435 1.00 0.00 C HETATM 195 C7 NAL B 13 3.577 -5.273 -5.129 1.00 0.00 C HETATM 196 C8 NAL B 13 2.716 -5.032 -4.075 1.00 0.00 C HETATM 197 C8A NAL B 13 1.378 -4.721 -4.333 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.793 -3.886 -2.422 1.00 0.00 C HETATM 199 CA NAL B 13 -2.129 -2.405 -2.242 1.00 0.00 C HETATM 200 C NAL B 13 -2.022 -2.029 -0.760 1.00 0.00 C HETATM 201 N NAL B 13 -1.256 -1.575 -3.069 1.00 0.00 N HETATM 202 O NAL B 13 -2.892 -1.351 -0.225 1.00 0.00 O HETATM 0 HA NAL B 13 -3.153 -2.226 -2.569 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.716 -4.438 -2.596 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.365 -4.266 -1.494 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.078 -5.084 -3.048 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.619 -5.522 -4.928 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.826 -5.390 -7.253 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.469 -4.849 -7.748 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.770 -4.231 -6.947 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.303 -3.816 -5.065 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.820 -4.582 -2.251 1.00 0.00 H new ATOM 214 N PHE B 14 -0.957 -2.485 -0.097 1.00 0.00 N ATOM 215 CA PHE B 14 -0.758 -2.197 1.326 1.00 0.00 C ATOM 216 C PHE B 14 -0.635 -0.705 1.564 1.00 0.00 C ATOM 217 O PHE B 14 -1.338 -0.143 2.400 1.00 0.00 O ATOM 218 CB PHE B 14 0.473 -2.923 1.853 1.00 0.00 C ATOM 219 CG PHE B 14 0.211 -4.358 2.209 1.00 0.00 C ATOM 220 CD1 PHE B 14 0.036 -5.310 1.218 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.139 -4.753 3.536 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.206 -6.631 1.543 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.102 -6.073 3.866 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.275 -7.014 2.869 1.00 0.00 C ATOM 0 H PHE B 14 -0.222 -3.052 -0.520 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.632 -2.558 1.869 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.261 -2.881 1.101 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.845 -2.400 2.734 1.00 0.00 H new ATOM 0 HD1 PHE B 14 0.089 -5.016 0.180 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.273 -4.022 4.320 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -0.341 -7.364 0.761 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -0.155 -6.369 4.903 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.464 -8.046 3.125 1.00 0.00 H new ATOM 234 N GLN B 15 0.226 -0.057 0.800 1.00 0.00 N ATOM 235 CA GLN B 15 0.389 1.382 0.906 1.00 0.00 C ATOM 236 C GLN B 15 -0.646 2.059 0.007 1.00 0.00 C ATOM 237 O GLN B 15 -0.533 3.243 -0.311 1.00 0.00 O ATOM 238 CB GLN B 15 1.807 1.793 0.504 1.00 0.00 C ATOM 239 CG GLN B 15 2.898 1.167 1.357 1.00 0.00 C ATOM 240 CD GLN B 15 2.590 1.189 2.842 1.00 0.00 C ATOM 241 OE1 GLN B 15 3.021 2.086 3.563 1.00 0.00 O ATOM 242 NE2 GLN B 15 1.849 0.191 3.309 1.00 0.00 N ATOM 0 H GLN B 15 0.821 -0.502 0.102 1.00 0.00 H new ATOM 0 HA GLN B 15 0.235 1.695 1.939 1.00 0.00 H new ATOM 0 HB2 GLN B 15 1.972 1.518 -0.538 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.891 2.878 0.565 1.00 0.00 H new ATOM 0 HG2 GLN B 15 3.049 0.135 1.040 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.835 1.695 1.180 1.00 0.00 H new ATOM 0 HE21 GLN B 15 1.511 -0.533 2.675 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.617 0.149 4.301 1.00 0.00 H new ATOM 251 N ASN B 16 -1.655 1.277 -0.401 1.00 0.00 N ATOM 252 CA ASN B 16 -2.723 1.757 -1.267 1.00 0.00 C ATOM 253 C ASN B 16 -4.114 1.476 -0.689 1.00 0.00 C ATOM 254 O ASN B 16 -5.098 1.985 -1.185 1.00 0.00 O ATOM 255 CB ASN B 16 -2.613 1.081 -2.628 1.00 0.00 C ATOM 256 CG ASN B 16 -2.931 2.025 -3.770 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.438 3.152 -3.811 1.00 0.00 O ATOM 258 ND2 ASN B 16 -3.757 1.568 -4.704 1.00 0.00 N ATOM 0 H ASN B 16 -1.747 0.296 -0.136 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.608 2.837 -1.356 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.604 0.688 -2.755 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.293 0.230 -2.664 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.007 2.159 -5.497 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -4.142 0.626 -4.628 1.00 0.00 H new ATOM 265 N ARG B 17 -4.210 0.618 0.322 1.00 0.00 N ATOM 266 CA ARG B 17 -5.513 0.241 0.890 1.00 0.00 C ATOM 267 C ARG B 17 -6.460 -0.148 -0.234 1.00 0.00 C ATOM 268 O ARG B 17 -7.677 -0.019 -0.109 1.00 0.00 O ATOM 269 CB ARG B 17 -6.167 1.377 1.706 1.00 0.00 C ATOM 270 CG ARG B 17 -6.912 2.417 0.882 1.00 0.00 C ATOM 271 CD ARG B 17 -7.748 3.327 1.766 1.00 0.00 C ATOM 272 NE ARG B 17 -8.488 4.320 0.990 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.058 5.401 1.520 1.00 0.00 C ATOM 274 NH1 ARG B 17 -8.978 5.629 2.826 1.00 0.00 N ATOM 275 NH2 ARG B 17 -9.710 6.256 0.743 1.00 0.00 N ATOM 0 H ARG B 17 -3.409 0.169 0.767 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.331 -0.594 1.567 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -6.862 0.936 2.421 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -5.392 1.881 2.284 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -6.198 3.014 0.314 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.556 1.917 0.159 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -8.448 2.725 2.345 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -7.099 3.835 2.479 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.573 4.177 -0.016 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -8.478 4.975 3.428 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.416 6.458 3.227 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -9.775 6.086 -0.261 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -10.146 7.084 1.149 1.00 0.00 H new ATOM 289 N ARG B 18 -5.873 -0.536 -1.359 1.00 0.00 N ATOM 290 CA ARG B 18 -6.611 -0.844 -2.569 1.00 0.00 C ATOM 291 C ARG B 18 -6.595 0.423 -3.432 1.00 0.00 C ATOM 292 O ARG B 18 -6.572 0.358 -4.662 1.00 0.00 O ATOM 293 CB ARG B 18 -8.052 -1.285 -2.279 1.00 0.00 C ATOM 294 CG ARG B 18 -8.611 -2.253 -3.311 1.00 0.00 C ATOM 295 CD ARG B 18 -9.164 -1.521 -4.522 1.00 0.00 C ATOM 296 NE ARG B 18 -9.082 -2.332 -5.735 1.00 0.00 N ATOM 297 CZ ARG B 18 -9.843 -2.139 -6.811 1.00 0.00 C ATOM 298 NH1 ARG B 18 -10.738 -1.158 -6.835 1.00 0.00 N ATOM 299 NH2 ARG B 18 -9.707 -2.926 -7.869 1.00 0.00 N ATOM 0 H ARG B 18 -4.863 -0.645 -1.454 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.142 -1.683 -3.083 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.089 -1.754 -1.296 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.691 -0.403 -2.236 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.827 -2.941 -3.628 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.399 -2.854 -2.857 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -10.203 -1.248 -4.338 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.612 -0.593 -4.668 1.00 0.00 H new ATOM 0 HE ARG B 18 -8.401 -3.091 -5.759 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -10.846 -0.546 -6.026 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -11.317 -1.016 -7.663 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.020 -3.679 -7.859 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -10.290 -2.778 -8.693 1.00 0.00 H new HETATM 313 N NLE B 19 -6.566 1.584 -2.747 1.00 0.00 N HETATM 314 CA NLE B 19 -6.503 2.893 -3.394 1.00 0.00 C HETATM 315 C NLE B 19 -5.523 3.827 -2.647 1.00 0.00 C HETATM 316 O NLE B 19 -4.480 4.191 -3.185 1.00 0.00 O HETATM 317 CB NLE B 19 -7.890 3.540 -3.466 1.00 0.00 C HETATM 318 CG NLE B 19 -8.989 2.601 -3.945 1.00 0.00 C HETATM 319 CD NLE B 19 -10.104 2.473 -2.919 1.00 0.00 C HETATM 320 CE NLE B 19 -9.611 1.954 -1.586 1.00 0.00 C HETATM 0 HG3 NLE B 19 -9.400 2.970 -4.885 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.565 1.617 -4.147 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -9.166 0.968 -1.721 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.863 2.637 -1.184 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.448 1.882 -0.891 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.573 3.446 -2.775 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.872 1.802 -3.304 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -8.155 3.918 -2.479 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -7.844 4.400 -4.135 1.00 0.00 H new HETATM 0 HA NLE B 19 -6.139 2.742 -4.410 1.00 0.00 H new HETATM 0 H NLE B 19 -6.004 1.398 -1.917 1.00 0.00 H new ATOM 332 N LYS B 20 -5.858 4.195 -1.399 1.00 0.00 N ATOM 333 CA LYS B 20 -4.990 5.063 -0.576 1.00 0.00 C ATOM 334 C LYS B 20 -3.850 4.262 0.072 1.00 0.00 C ATOM 335 O LYS B 20 -2.727 4.280 -0.425 1.00 0.00 O ATOM 336 CB LYS B 20 -5.797 5.773 0.514 1.00 0.00 C ATOM 337 CG LYS B 20 -5.093 6.982 1.125 1.00 0.00 C ATOM 338 CD LYS B 20 -3.737 6.635 1.736 1.00 0.00 C ATOM 339 CE LYS B 20 -2.588 6.871 0.758 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.265 8.319 0.623 1.00 0.00 N ATOM 0 H LYS B 20 -6.720 3.907 -0.936 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.559 5.809 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.750 6.095 0.094 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.023 5.059 1.306 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -4.955 7.743 0.356 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -5.731 7.417 1.894 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.579 7.236 2.632 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.737 5.591 2.049 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.704 6.332 1.099 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.853 6.465 -0.218 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.773 8.482 -0.278 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -3.144 8.874 0.643 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -1.652 8.613 1.410 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.222 5.010 4.389 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.838 3.812 3.809 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.320 2.804 4.598 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.175 2.957 5.962 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.558 4.158 6.564 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.434 4.339 7.946 1.00 0.00 C HETATM 360 C6 NAL B 21 -1.800 5.543 8.513 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.297 6.569 7.732 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.436 6.415 6.366 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.070 5.204 5.767 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.942 3.608 2.324 1.00 0.00 C HETATM 365 CA NAL B 21 -3.125 2.761 1.878 1.00 0.00 C HETATM 366 C NAL B 21 -3.705 1.983 3.057 1.00 0.00 C HETATM 367 N NAL B 21 -4.137 3.568 1.186 1.00 0.00 N HETATM 368 O NAL B 21 -4.275 2.560 3.983 1.00 0.00 O HETATM 0 HA NAL B 21 -2.768 2.031 1.152 1.00 0.00 H new HETATM 0 H92 NAL B 21 -2.009 4.583 1.841 1.00 0.00 H new HETATM 0 H91 NAL B 21 -1.024 3.139 1.971 1.00 0.00 H new HETATM 0 H8 NAL B 21 -2.828 7.231 5.759 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.583 7.511 8.199 1.00 0.00 H new HETATM 0 H6 NAL B 21 -1.696 5.686 9.589 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.050 3.533 8.572 1.00 0.00 H new HETATM 0 H4 NAL B 21 -0.765 2.147 6.565 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.019 1.866 4.133 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.643 5.803 3.771 1.00 0.00 H new ATOM 380 N LYS B 22 -3.549 0.661 3.001 1.00 0.00 N ATOM 381 CA LYS B 22 -4.047 -0.226 4.040 1.00 0.00 C ATOM 382 C LYS B 22 -3.605 -1.673 3.779 1.00 0.00 C ATOM 383 O LYS B 22 -2.620 -2.139 4.350 1.00 0.00 O ATOM 384 CB LYS B 22 -5.573 -0.136 4.112 1.00 0.00 C ATOM 385 CG LYS B 22 -6.189 -0.897 5.277 1.00 0.00 C ATOM 386 CD LYS B 22 -6.661 -2.284 4.862 1.00 0.00 C ATOM 387 CE LYS B 22 -7.605 -2.233 3.665 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.588 -1.118 3.777 1.00 0.00 N ATOM 0 H LYS B 22 -3.075 0.181 2.236 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.628 0.087 4.997 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.861 0.913 4.185 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -5.992 -0.518 3.181 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.457 -0.988 6.079 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -7.031 -0.331 5.676 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -5.797 -2.902 4.616 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -7.166 -2.761 5.702 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -7.024 -2.114 2.750 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -8.138 -3.180 3.583 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -9.384 -1.290 3.130 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -8.941 -1.064 4.754 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -8.126 -0.221 3.526 1.00 0.00 H new ATOM 402 N LYS B 23 -4.335 -2.376 2.909 1.00 0.00 N ATOM 403 CA LYS B 23 -4.011 -3.760 2.571 1.00 0.00 C ATOM 404 C LYS B 23 -3.542 -3.871 1.124 1.00 0.00 C ATOM 405 O LYS B 23 -2.451 -4.366 0.850 1.00 0.00 O ATOM 406 CB LYS B 23 -5.226 -4.665 2.785 1.00 0.00 C ATOM 407 CG LYS B 23 -4.939 -5.868 3.670 1.00 0.00 C ATOM 408 CD LYS B 23 -4.369 -5.449 5.017 1.00 0.00 C ATOM 409 CE LYS B 23 -5.377 -5.643 6.138 1.00 0.00 C ATOM 410 NZ LYS B 23 -4.741 -6.206 7.362 1.00 0.00 N ATOM 0 H LYS B 23 -5.155 -2.007 2.427 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.204 -4.082 3.229 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -6.031 -4.080 3.231 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -5.584 -5.014 1.816 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -5.857 -6.435 3.823 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -4.235 -6.531 3.167 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -3.472 -6.030 5.229 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -4.068 -4.402 4.975 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -5.843 -4.687 6.377 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -6.171 -6.309 5.802 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -5.460 -6.324 8.104 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -4.318 -7.130 7.140 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -4.000 -5.558 7.698 1.00 0.00 H new HETATM 424 N NH2 B 24 -4.375 -3.413 0.197 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.558 6.605 -0.483 1.00 0.00 N HETATM 429 CA ABU A 1 10.196 6.221 0.809 1.00 0.00 C HETATM 430 CB ABU A 1 10.084 4.744 1.120 1.00 0.00 C HETATM 431 CG ABU A 1 9.725 4.555 2.596 1.00 0.00 C HETATM 432 CD ABU A 1 9.161 3.173 2.894 1.00 0.00 C HETATM 433 OE2 ABU A 1 9.947 2.260 3.146 1.00 0.00 O HETATM 0 HB1 ABU A 1 9.323 4.286 0.489 1.00 0.00 H new HETATM 0 HB2 ABU A 1 11.026 4.243 0.898 1.00 0.00 H new HETATM 0 HG1 ABU A 1 9.645 3.491 2.818 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.502 4.998 3.219 1.00 0.00 H new HETATM 0 HE2 ABU A 1 8.772 5.042 2.804 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.861 4.436 2.436 1.00 0.00 C HETATM 444 O2 ACA A 7 0.661 4.460 2.165 1.00 0.00 O HETATM 445 C2 ACA A 7 2.323 4.662 3.856 1.00 0.00 C HETATM 446 C3 ACA A 7 1.397 4.016 4.871 1.00 0.00 C HETATM 447 C4 ACA A 7 1.955 4.103 6.286 1.00 0.00 C HETATM 448 C5 ACA A 7 3.402 3.634 6.355 1.00 0.00 C HETATM 449 C6 ACA A 7 3.649 2.771 7.557 1.00 0.00 C HETATM 450 N6 ACA A 7 3.360 1.350 7.359 1.00 0.00 N HETATM 0 HN61 ACA A 7 3.019 1.020 6.456 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.692 2.878 7.856 1.00 0.00 H new HETATM 0 H61 ACA A 7 3.041 3.140 8.383 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.648 3.077 5.451 1.00 0.00 H new HETATM 0 H51 ACA A 7 4.064 4.499 6.386 1.00 0.00 H new HETATM 0 H42 ACA A 7 1.890 5.132 6.640 1.00 0.00 H new HETATM 0 H41 ACA A 7 1.344 3.497 6.955 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.422 4.503 4.835 1.00 0.00 H new HETATM 0 H31 ACA A 7 1.241 2.970 4.606 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.329 4.260 3.977 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.382 5.733 4.051 1.00 0.00 H new