USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 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=-0.054) USER MOD Single : B 11 LYS NZ :NH3+ 160:sc= -3.24 (180deg=-3.89!) USER MOD Single : B 15 GLN : amide:sc= -7.18! C(o=-7.2!,f=-14!) USER MOD Single : B 16 ASN :FLIP amide:sc= -4.21 F(o=-7!,f=-4.2) USER MOD Single : B 20 LYS NZ :NH3+ 138:sc= -1.33 (180deg=-4.21!) USER MOD Single : B 22 LYS NZ :NH3+ 180:sc= -0.255 (180deg=-0.255) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 7.980 2.791 3.382 1.00 0.00 N ATOM 2 CA PRO A 2 7.526 1.604 4.096 1.00 0.00 C ATOM 3 C PRO A 2 6.556 0.733 3.278 1.00 0.00 C ATOM 4 O PRO A 2 5.457 0.425 3.739 1.00 0.00 O ATOM 5 CB PRO A 2 6.779 2.259 5.247 1.00 0.00 C ATOM 6 CG PRO A 2 6.131 3.463 4.625 1.00 0.00 C ATOM 7 CD PRO A 2 6.898 3.781 3.355 1.00 0.00 C ATOM 0 HA PRO A 2 8.336 0.925 4.360 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.038 1.585 5.676 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.457 2.542 6.052 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.083 3.263 4.401 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.155 4.310 5.311 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.274 3.677 2.467 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.281 4.801 3.357 1.00 0.00 H new ATOM 15 N PRO A 3 6.944 0.327 2.057 1.00 0.00 N ATOM 16 CA PRO A 3 6.103 -0.504 1.181 1.00 0.00 C ATOM 17 C PRO A 3 5.691 -1.830 1.815 1.00 0.00 C ATOM 18 O PRO A 3 6.541 -2.619 2.213 1.00 0.00 O ATOM 19 CB PRO A 3 7.000 -0.765 -0.037 1.00 0.00 C ATOM 20 CG PRO A 3 8.379 -0.460 0.426 1.00 0.00 C ATOM 21 CD PRO A 3 8.226 0.643 1.425 1.00 0.00 C ATOM 0 HA PRO A 3 5.164 -0.001 0.951 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.917 -1.798 -0.374 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.717 -0.132 -0.878 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.845 -1.336 0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.014 -0.153 -0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.042 0.652 2.147 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.212 1.623 0.948 1.00 0.00 H new ATOM 29 N ILE A 4 4.377 -2.060 1.870 1.00 0.00 N ATOM 30 CA ILE A 4 3.785 -3.287 2.419 1.00 0.00 C ATOM 31 C ILE A 4 4.252 -3.607 3.845 1.00 0.00 C ATOM 32 O ILE A 4 3.423 -3.797 4.734 1.00 0.00 O ATOM 33 CB ILE A 4 4.016 -4.505 1.480 1.00 0.00 C ATOM 34 CG1 ILE A 4 2.969 -5.591 1.737 1.00 0.00 C ATOM 35 CG2 ILE A 4 5.420 -5.080 1.620 1.00 0.00 C ATOM 36 CD1 ILE A 4 2.981 -6.135 3.149 1.00 0.00 C ATOM 0 H ILE A 4 3.684 -1.393 1.531 1.00 0.00 H new ATOM 0 HA ILE A 4 2.714 -3.091 2.479 1.00 0.00 H new ATOM 0 HB ILE A 4 3.911 -4.145 0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.980 -5.186 1.523 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.134 -6.413 1.040 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.535 -5.928 0.945 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.154 -4.314 1.368 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.578 -5.409 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.211 -6.900 3.251 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.957 -6.572 3.362 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.784 -5.326 3.852 1.00 0.00 H new ATOM 48 N LEU A 5 5.566 -3.678 4.056 1.00 0.00 N ATOM 49 CA LEU A 5 6.142 -3.984 5.366 1.00 0.00 C ATOM 50 C LEU A 5 5.224 -3.570 6.512 1.00 0.00 C ATOM 51 O LEU A 5 4.618 -4.417 7.169 1.00 0.00 O ATOM 52 CB LEU A 5 7.493 -3.288 5.510 1.00 0.00 C ATOM 53 CG LEU A 5 7.552 -1.868 4.935 1.00 0.00 C ATOM 54 CD1 LEU A 5 7.820 -0.847 6.035 1.00 0.00 C ATOM 55 CD2 LEU A 5 8.617 -1.783 3.864 1.00 0.00 C ATOM 0 H LEU A 5 6.261 -3.525 3.325 1.00 0.00 H new ATOM 0 HA LEU A 5 6.269 -5.065 5.423 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.753 -3.247 6.568 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.253 -3.895 5.018 1.00 0.00 H new ATOM 0 HG LEU A 5 6.585 -1.638 4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.857 0.153 5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.022 -0.892 6.776 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.773 -1.071 6.515 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.650 -0.770 3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.586 -2.034 4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.383 -2.483 3.062 1.00 0.00 H new ATOM 67 N LEU A 6 5.117 -2.265 6.741 1.00 0.00 N ATOM 68 CA LEU A 6 4.267 -1.739 7.798 1.00 0.00 C ATOM 69 C LEU A 6 4.497 -0.244 7.996 1.00 0.00 C ATOM 70 O LEU A 6 5.439 0.164 8.676 1.00 0.00 O ATOM 71 CB LEU A 6 4.513 -2.479 9.120 1.00 0.00 C ATOM 72 CG LEU A 6 3.263 -3.089 9.763 1.00 0.00 C ATOM 73 CD1 LEU A 6 3.377 -4.605 9.829 1.00 0.00 C ATOM 74 CD2 LEU A 6 3.041 -2.511 11.153 1.00 0.00 C ATOM 0 H LEU A 6 5.611 -1.552 6.205 1.00 0.00 H new ATOM 0 HA LEU A 6 3.233 -1.896 7.492 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.238 -3.274 8.945 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.966 -1.785 9.828 1.00 0.00 H new ATOM 0 HG LEU A 6 2.403 -2.837 9.143 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.479 -5.018 10.289 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.486 -5.006 8.821 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.248 -4.879 10.424 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.149 -2.956 11.594 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.904 -2.731 11.781 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.910 -1.431 11.081 1.00 0.00 H new TER 86 LEU A 6 ATOM 87 N ARG B 8 2.914 4.631 1.689 1.00 0.00 N ATOM 88 CA ARG B 8 2.569 5.221 0.402 1.00 0.00 C ATOM 89 C ARG B 8 3.495 4.750 -0.728 1.00 0.00 C ATOM 90 O ARG B 8 3.284 5.095 -1.889 1.00 0.00 O ATOM 91 CB ARG B 8 2.593 6.744 0.520 1.00 0.00 C ATOM 92 CG ARG B 8 2.135 7.472 -0.734 1.00 0.00 C ATOM 93 CD ARG B 8 0.682 7.165 -1.060 1.00 0.00 C ATOM 94 NE ARG B 8 -0.033 8.348 -1.533 1.00 0.00 N ATOM 95 CZ ARG B 8 -1.173 8.302 -2.218 1.00 0.00 C ATOM 96 NH1 ARG B 8 -1.731 7.135 -2.513 1.00 0.00 N ATOM 97 NH2 ARG B 8 -1.755 9.426 -2.611 1.00 0.00 N ATOM 0 HA ARG B 8 1.565 4.887 0.139 1.00 0.00 H new ATOM 0 HB2 ARG B 8 1.957 7.043 1.353 1.00 0.00 H new ATOM 0 HB3 ARG B 8 3.607 7.063 0.762 1.00 0.00 H new ATOM 0 HG2 ARG B 8 2.259 8.546 -0.597 1.00 0.00 H new ATOM 0 HG3 ARG B 8 2.766 7.183 -1.574 1.00 0.00 H new ATOM 0 HD2 ARG B 8 0.638 6.386 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG B 8 0.186 6.772 -0.172 1.00 0.00 H new ATOM 0 HE ARG B 8 0.365 9.264 -1.326 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -1.286 6.267 -2.214 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -2.605 7.106 -3.038 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -1.329 10.326 -2.388 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -2.629 9.391 -3.136 1.00 0.00 H new ATOM 111 N GLN B 9 4.504 3.944 -0.398 1.00 0.00 N ATOM 112 CA GLN B 9 5.418 3.423 -1.414 1.00 0.00 C ATOM 113 C GLN B 9 4.691 2.385 -2.244 1.00 0.00 C ATOM 114 O GLN B 9 4.354 2.630 -3.403 1.00 0.00 O ATOM 115 CB GLN B 9 6.645 2.811 -0.754 1.00 0.00 C ATOM 116 CG GLN B 9 7.511 2.002 -1.709 1.00 0.00 C ATOM 117 CD GLN B 9 8.231 2.871 -2.721 1.00 0.00 C ATOM 118 OE1 GLN B 9 7.648 3.301 -3.715 1.00 0.00 O ATOM 119 NE2 GLN B 9 9.510 3.132 -2.472 1.00 0.00 N ATOM 0 H GLN B 9 4.708 3.640 0.554 1.00 0.00 H new ATOM 0 HA GLN B 9 5.750 4.236 -2.060 1.00 0.00 H new ATOM 0 HB2 GLN B 9 7.247 3.607 -0.317 1.00 0.00 H new ATOM 0 HB3 GLN B 9 6.324 2.168 0.065 1.00 0.00 H new ATOM 0 HG2 GLN B 9 8.244 1.434 -1.136 1.00 0.00 H new ATOM 0 HG3 GLN B 9 6.888 1.279 -2.235 1.00 0.00 H new ATOM 0 HE21 GLN B 9 9.954 2.755 -1.635 1.00 0.00 H new ATOM 0 HE22 GLN B 9 10.048 3.710 -3.118 1.00 0.00 H new ATOM 128 N ILE B 10 4.401 1.246 -1.625 1.00 0.00 N ATOM 129 CA ILE B 10 3.640 0.197 -2.281 1.00 0.00 C ATOM 130 C ILE B 10 2.194 0.680 -2.363 1.00 0.00 C ATOM 131 O ILE B 10 1.255 -0.008 -1.968 1.00 0.00 O ATOM 132 CB ILE B 10 3.782 -1.167 -1.525 1.00 0.00 C ATOM 133 CG1 ILE B 10 4.962 -1.951 -2.104 1.00 0.00 C ATOM 134 CG2 ILE B 10 2.521 -2.022 -1.614 1.00 0.00 C ATOM 135 CD1 ILE B 10 5.254 -3.238 -1.364 1.00 0.00 C ATOM 0 H ILE B 10 4.683 1.028 -0.669 1.00 0.00 H new ATOM 0 HA ILE B 10 4.019 0.006 -3.285 1.00 0.00 H new ATOM 0 HB ILE B 10 3.949 -0.936 -0.473 1.00 0.00 H new ATOM 0 HG12 ILE B 10 4.757 -2.181 -3.150 1.00 0.00 H new ATOM 0 HG13 ILE B 10 5.851 -1.321 -2.085 1.00 0.00 H new ATOM 0 HG21 ILE B 10 2.675 -2.955 -1.073 1.00 0.00 H new ATOM 0 HG22 ILE B 10 1.683 -1.482 -1.174 1.00 0.00 H new ATOM 0 HG23 ILE B 10 2.303 -2.241 -2.659 1.00 0.00 H new ATOM 0 HD11 ILE B 10 6.102 -3.741 -1.829 1.00 0.00 H new ATOM 0 HD12 ILE B 10 5.491 -3.014 -0.324 1.00 0.00 H new ATOM 0 HD13 ILE B 10 4.380 -3.888 -1.405 1.00 0.00 H new ATOM 147 N LYS B 11 2.030 1.909 -2.885 1.00 0.00 N ATOM 148 CA LYS B 11 0.720 2.520 -3.036 1.00 0.00 C ATOM 149 C LYS B 11 0.000 1.830 -4.161 1.00 0.00 C ATOM 150 O LYS B 11 -0.580 2.452 -5.051 1.00 0.00 O ATOM 151 CB LYS B 11 0.832 4.018 -3.304 1.00 0.00 C ATOM 152 CG LYS B 11 1.538 4.357 -4.605 1.00 0.00 C ATOM 153 CD LYS B 11 0.883 5.542 -5.296 1.00 0.00 C ATOM 154 CE LYS B 11 1.742 6.791 -5.191 1.00 0.00 C ATOM 155 NZ LYS B 11 2.010 7.166 -3.776 1.00 0.00 N ATOM 0 H LYS B 11 2.802 2.493 -3.208 1.00 0.00 H new ATOM 0 HA LYS B 11 0.159 2.404 -2.109 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -0.168 4.450 -3.321 1.00 0.00 H new ATOM 0 HB3 LYS B 11 1.368 4.486 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS B 11 2.585 4.583 -4.405 1.00 0.00 H new ATOM 0 HG3 LYS B 11 1.520 3.491 -5.267 1.00 0.00 H new ATOM 0 HD2 LYS B 11 0.712 5.304 -6.346 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -0.093 5.731 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS B 11 2.687 6.625 -5.707 1.00 0.00 H new ATOM 0 HE3 LYS B 11 1.243 7.618 -5.697 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 2.844 7.787 -3.733 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 1.185 7.667 -3.387 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 2.189 6.307 -3.217 1.00 0.00 H new ATOM 169 N ILE B 12 0.066 0.521 -4.095 1.00 0.00 N ATOM 170 CA ILE B 12 -0.542 -0.340 -5.054 1.00 0.00 C ATOM 171 C ILE B 12 -1.539 -1.243 -4.334 1.00 0.00 C ATOM 172 O ILE B 12 -2.556 -1.642 -4.899 1.00 0.00 O ATOM 173 CB ILE B 12 0.527 -1.194 -5.780 1.00 0.00 C ATOM 174 CG1 ILE B 12 1.941 -0.614 -5.587 1.00 0.00 C ATOM 175 CG2 ILE B 12 0.197 -1.315 -7.259 1.00 0.00 C ATOM 176 CD1 ILE B 12 2.089 0.840 -5.990 1.00 0.00 C ATOM 0 H ILE B 12 0.558 0.024 -3.352 1.00 0.00 H new ATOM 0 HA ILE B 12 -1.057 0.259 -5.805 1.00 0.00 H new ATOM 0 HB ILE B 12 0.514 -2.189 -5.335 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.221 -0.717 -4.539 1.00 0.00 H new ATOM 0 HG13 ILE B 12 2.646 -1.211 -6.165 1.00 0.00 H new ATOM 0 HG21 ILE B 12 0.958 -1.918 -7.754 1.00 0.00 H new ATOM 0 HG22 ILE B 12 -0.776 -1.791 -7.377 1.00 0.00 H new ATOM 0 HG23 ILE B 12 0.172 -0.322 -7.709 1.00 0.00 H new ATOM 0 HD11 ILE B 12 3.116 1.162 -5.820 1.00 0.00 H new ATOM 0 HD12 ILE B 12 1.844 0.952 -7.046 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.413 1.453 -5.394 1.00 0.00 H new HETATM 188 C1 NAL B 13 0.535 -4.452 -3.325 1.00 0.00 C HETATM 189 C2 NAL B 13 -0.788 -4.132 -3.568 1.00 0.00 C HETATM 190 C3 NAL B 13 -1.236 -4.030 -4.872 1.00 0.00 C HETATM 191 C4 NAL B 13 -0.395 -4.245 -5.946 1.00 0.00 C HETATM 192 C4A NAL B 13 0.944 -4.572 -5.715 1.00 0.00 C HETATM 193 C5 NAL B 13 1.820 -4.806 -6.780 1.00 0.00 C HETATM 194 C6 NAL B 13 3.144 -5.103 -6.522 1.00 0.00 C HETATM 195 C7 NAL B 13 3.610 -5.183 -5.225 1.00 0.00 C HETATM 196 C8 NAL B 13 2.765 -4.960 -4.156 1.00 0.00 C HETATM 197 C8A NAL B 13 1.419 -4.657 -4.389 1.00 0.00 C HETATM 198 C9 NAL B 13 -1.728 -3.870 -2.423 1.00 0.00 C HETATM 199 CA NAL B 13 -2.090 -2.396 -2.239 1.00 0.00 C HETATM 200 C NAL B 13 -1.998 -2.009 -0.756 1.00 0.00 C HETATM 201 N NAL B 13 -1.233 -1.550 -3.064 1.00 0.00 N HETATM 202 O NAL B 13 -2.838 -1.268 -0.255 1.00 0.00 O HETATM 0 HA NAL B 13 -3.119 -2.242 -2.565 1.00 0.00 H new HETATM 0 H92 NAL B 13 -2.643 -4.441 -2.580 1.00 0.00 H new HETATM 0 H91 NAL B 13 -1.275 -4.240 -1.503 1.00 0.00 H new HETATM 0 H8 NAL B 13 3.144 -5.020 -3.136 1.00 0.00 H new HETATM 0 H7 NAL B 13 4.657 -5.425 -5.043 1.00 0.00 H new HETATM 0 H6 NAL B 13 3.829 -5.276 -7.352 1.00 0.00 H new HETATM 0 H5 NAL B 13 1.460 -4.754 -7.808 1.00 0.00 H new HETATM 0 H4 NAL B 13 -0.772 -4.160 -6.965 1.00 0.00 H new HETATM 0 H3 NAL B 13 -2.279 -3.773 -5.057 1.00 0.00 H new HETATM 0 H1 NAL B 13 0.891 -4.545 -2.299 1.00 0.00 H new ATOM 214 N PHE B 14 -0.979 -2.515 -0.053 1.00 0.00 N ATOM 215 CA PHE B 14 -0.807 -2.211 1.371 1.00 0.00 C ATOM 216 C PHE B 14 -0.665 -0.714 1.589 1.00 0.00 C ATOM 217 O PHE B 14 -1.351 -0.133 2.424 1.00 0.00 O ATOM 218 CB PHE B 14 0.401 -2.954 1.940 1.00 0.00 C ATOM 219 CG PHE B 14 0.038 -4.219 2.665 1.00 0.00 C ATOM 220 CD1 PHE B 14 -0.415 -5.328 1.969 1.00 0.00 C ATOM 221 CD2 PHE B 14 0.151 -4.299 4.044 1.00 0.00 C ATOM 222 CE1 PHE B 14 -0.747 -6.492 2.633 1.00 0.00 C ATOM 223 CE2 PHE B 14 -0.180 -5.460 4.713 1.00 0.00 C ATOM 224 CZ PHE B 14 -0.630 -6.560 4.007 1.00 0.00 C ATOM 0 H PHE B 14 -0.266 -3.132 -0.443 1.00 0.00 H new ATOM 0 HA PHE B 14 -1.698 -2.550 1.900 1.00 0.00 H new ATOM 0 HB2 PHE B 14 1.086 -3.194 1.127 1.00 0.00 H new ATOM 0 HB3 PHE B 14 0.936 -2.294 2.623 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -0.510 -5.281 0.894 1.00 0.00 H new ATOM 0 HD2 PHE B 14 0.502 -3.443 4.601 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.098 -7.349 2.078 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -0.087 -5.509 5.788 1.00 0.00 H new ATOM 0 HZ PHE B 14 -0.889 -7.470 4.528 1.00 0.00 H new ATOM 234 N GLN B 15 0.195 -0.085 0.805 1.00 0.00 N ATOM 235 CA GLN B 15 0.375 1.355 0.888 1.00 0.00 C ATOM 236 C GLN B 15 -0.659 2.030 -0.009 1.00 0.00 C ATOM 237 O GLN B 15 -0.550 3.216 -0.319 1.00 0.00 O ATOM 238 CB GLN B 15 1.786 1.746 0.451 1.00 0.00 C ATOM 239 CG GLN B 15 2.879 0.937 1.122 1.00 0.00 C ATOM 240 CD GLN B 15 2.813 0.999 2.634 1.00 0.00 C ATOM 241 OE1 GLN B 15 3.481 1.819 3.259 1.00 0.00 O ATOM 242 NE2 GLN B 15 2.012 0.127 3.232 1.00 0.00 N ATOM 0 H GLN B 15 0.777 -0.547 0.106 1.00 0.00 H new ATOM 0 HA GLN B 15 0.240 1.679 1.920 1.00 0.00 H new ATOM 0 HB2 GLN B 15 1.869 1.626 -0.629 1.00 0.00 H new ATOM 0 HB3 GLN B 15 1.944 2.803 0.667 1.00 0.00 H new ATOM 0 HG2 GLN B 15 2.803 -0.102 0.802 1.00 0.00 H new ATOM 0 HG3 GLN B 15 3.851 1.303 0.790 1.00 0.00 H new ATOM 0 HE21 GLN B 15 1.475 -0.537 2.675 1.00 0.00 H new ATOM 0 HE22 GLN B 15 1.933 0.121 4.249 1.00 0.00 H new ATOM 251 N ASN B 16 -1.660 1.246 -0.433 1.00 0.00 N ATOM 252 CA ASN B 16 -2.712 1.734 -1.308 1.00 0.00 C ATOM 253 C ASN B 16 -4.111 1.478 -0.747 1.00 0.00 C ATOM 254 O ASN B 16 -5.077 1.951 -1.305 1.00 0.00 O ATOM 255 CB ASN B 16 -2.600 1.052 -2.666 1.00 0.00 C ATOM 256 CG ASN B 16 -2.979 1.969 -3.815 1.00 0.00 C ATOM 257 OD1 ASN B 16 -2.522 3.216 -3.760 1.00 0.00 O flip ATOM 258 ND2 ASN B 16 -3.677 1.560 -4.743 1.00 0.00 N flip ATOM 0 H ASN B 16 -1.755 0.263 -0.176 1.00 0.00 H new ATOM 0 HA ASN B 16 -2.579 2.812 -1.396 1.00 0.00 H new ATOM 0 HB2 ASN B 16 -1.578 0.701 -2.809 1.00 0.00 H new ATOM 0 HB3 ASN B 16 -3.244 0.173 -2.681 1.00 0.00 H new ATOM 0 HD21 ASN B 16 -4.007 0.595 -4.746 1.00 0.00 H new ATOM 0 HD22 ASN B 16 -3.925 2.186 -5.509 1.00 0.00 H new ATOM 265 N ARG B 17 -4.236 0.697 0.320 1.00 0.00 N ATOM 266 CA ARG B 17 -5.562 0.379 0.870 1.00 0.00 C ATOM 267 C ARG B 17 -6.485 -0.005 -0.275 1.00 0.00 C ATOM 268 O ARG B 17 -7.685 0.270 -0.251 1.00 0.00 O ATOM 269 CB ARG B 17 -6.184 1.581 1.596 1.00 0.00 C ATOM 270 CG ARG B 17 -7.550 1.308 2.218 1.00 0.00 C ATOM 271 CD ARG B 17 -8.493 2.489 2.040 1.00 0.00 C ATOM 272 NE ARG B 17 -8.799 3.131 3.317 1.00 0.00 N ATOM 273 CZ ARG B 17 -9.173 4.402 3.442 1.00 0.00 C ATOM 274 NH1 ARG B 17 -9.300 5.174 2.370 1.00 0.00 N ATOM 275 NH2 ARG B 17 -9.422 4.902 4.644 1.00 0.00 N ATOM 0 H ARG B 17 -3.453 0.275 0.820 1.00 0.00 H new ATOM 0 HA ARG B 17 -5.442 -0.435 1.584 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.501 1.909 2.380 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.279 2.406 0.890 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -7.988 0.420 1.761 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -7.431 1.094 3.280 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -8.042 3.217 1.365 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -9.417 2.150 1.572 1.00 0.00 H new ATOM 0 HE ARG B 17 -8.721 2.570 4.165 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -9.111 4.794 1.443 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -9.587 6.147 2.474 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -9.327 4.313 5.471 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -9.709 5.876 4.742 1.00 0.00 H new ATOM 289 N ARG B 18 -5.886 -0.548 -1.327 1.00 0.00 N ATOM 290 CA ARG B 18 -6.606 -0.869 -2.541 1.00 0.00 C ATOM 291 C ARG B 18 -6.644 0.400 -3.400 1.00 0.00 C ATOM 292 O ARG B 18 -6.656 0.337 -4.630 1.00 0.00 O ATOM 293 CB ARG B 18 -8.026 -1.373 -2.254 1.00 0.00 C ATOM 294 CG ARG B 18 -8.610 -2.222 -3.372 1.00 0.00 C ATOM 295 CD ARG B 18 -7.937 -3.583 -3.450 1.00 0.00 C ATOM 296 NE ARG B 18 -8.476 -4.400 -4.536 1.00 0.00 N ATOM 297 CZ ARG B 18 -8.136 -4.252 -5.814 1.00 0.00 C ATOM 298 NH1 ARG B 18 -7.264 -3.319 -6.172 1.00 0.00 N ATOM 299 NH2 ARG B 18 -8.671 -5.040 -6.737 1.00 0.00 N ATOM 0 H ARG B 18 -4.892 -0.775 -1.358 1.00 0.00 H new ATOM 0 HA ARG B 18 -6.097 -1.679 -3.064 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.016 -1.957 -1.334 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -8.678 -0.517 -2.081 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -9.680 -2.353 -3.209 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -8.493 -1.703 -4.323 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -6.865 -3.449 -3.595 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -8.068 -4.107 -2.503 1.00 0.00 H new ATOM 0 HE ARG B 18 -9.152 -5.126 -4.300 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -6.850 -2.710 -5.466 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -7.007 -3.210 -7.153 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -9.343 -5.759 -6.467 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -8.411 -4.927 -7.717 1.00 0.00 H new HETATM 313 N NLE B 19 -6.625 1.565 -2.720 1.00 0.00 N HETATM 314 CA NLE B 19 -6.619 2.865 -3.383 1.00 0.00 C HETATM 315 C NLE B 19 -5.656 3.854 -2.682 1.00 0.00 C HETATM 316 O NLE B 19 -4.744 4.385 -3.315 1.00 0.00 O HETATM 317 CB NLE B 19 -8.028 3.462 -3.439 1.00 0.00 C HETATM 318 CG NLE B 19 -9.099 2.479 -3.892 1.00 0.00 C HETATM 319 CD NLE B 19 -10.178 2.294 -2.835 1.00 0.00 C HETATM 320 CE NLE B 19 -9.616 1.885 -1.488 1.00 0.00 C HETATM 0 HG3 NLE B 19 -9.553 2.836 -4.816 1.00 0.00 H new HETATM 0 HG2 NLE B 19 -8.639 1.516 -4.114 1.00 0.00 H new HETATM 0 HE3 NLE B 19 -9.083 0.940 -1.588 1.00 0.00 H new HETATM 0 HE2 NLE B 19 -8.929 2.653 -1.132 1.00 0.00 H new HETATM 0 HE1 NLE B 19 -10.431 1.768 -0.774 1.00 0.00 H new HETATM 0 HD3 NLE B 19 -10.735 3.224 -2.724 1.00 0.00 H new HETATM 0 HD2 NLE B 19 -10.886 1.537 -3.173 1.00 0.00 H new HETATM 0 HB3 NLE B 19 -8.291 3.840 -2.451 1.00 0.00 H new HETATM 0 HB2 NLE B 19 -8.023 4.316 -4.116 1.00 0.00 H new HETATM 0 HA NLE B 19 -6.265 2.704 -4.401 1.00 0.00 H new HETATM 0 H NLE B 19 -6.038 1.408 -1.901 1.00 0.00 H new ATOM 332 N LYS B 20 -5.853 4.084 -1.369 1.00 0.00 N ATOM 333 CA LYS B 20 -4.982 4.990 -0.596 1.00 0.00 C ATOM 334 C LYS B 20 -3.831 4.220 0.057 1.00 0.00 C ATOM 335 O LYS B 20 -2.706 4.253 -0.433 1.00 0.00 O ATOM 336 CB LYS B 20 -5.773 5.733 0.485 1.00 0.00 C ATOM 337 CG LYS B 20 -5.048 6.946 1.065 1.00 0.00 C ATOM 338 CD LYS B 20 -3.701 6.594 1.695 1.00 0.00 C ATOM 339 CE LYS B 20 -2.537 6.827 0.735 1.00 0.00 C ATOM 340 NZ LYS B 20 -2.228 8.276 0.582 1.00 0.00 N ATOM 0 H LYS B 20 -6.603 3.658 -0.825 1.00 0.00 H new ATOM 0 HA LYS B 20 -4.573 5.718 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS B 20 -6.725 6.059 0.065 1.00 0.00 H new ATOM 0 HB3 LYS B 20 -6.002 5.039 1.294 1.00 0.00 H new ATOM 0 HG2 LYS B 20 -4.892 7.681 0.275 1.00 0.00 H new ATOM 0 HG3 LYS B 20 -5.682 7.416 1.817 1.00 0.00 H new ATOM 0 HD2 LYS B 20 -3.554 7.193 2.593 1.00 0.00 H new ATOM 0 HD3 LYS B 20 -3.709 5.549 2.007 1.00 0.00 H new ATOM 0 HE2 LYS B 20 -1.654 6.304 1.101 1.00 0.00 H new ATOM 0 HE3 LYS B 20 -2.779 6.402 -0.239 1.00 0.00 H new ATOM 0 HZ1 LYS B 20 -1.197 8.413 0.585 1.00 0.00 H new ATOM 0 HZ2 LYS B 20 -2.621 8.622 -0.317 1.00 0.00 H new ATOM 0 HZ3 LYS B 20 -2.650 8.806 1.371 1.00 0.00 H new HETATM 354 C1 NAL B 21 -2.272 5.016 4.384 1.00 0.00 C HETATM 355 C2 NAL B 21 -1.865 3.819 3.817 1.00 0.00 C HETATM 356 C3 NAL B 21 -1.357 2.818 4.621 1.00 0.00 C HETATM 357 C4 NAL B 21 -1.243 2.976 5.989 1.00 0.00 C HETATM 358 C4A NAL B 21 -1.649 4.177 6.577 1.00 0.00 C HETATM 359 C5 NAL B 21 -1.556 4.366 7.960 1.00 0.00 C HETATM 360 C6 NAL B 21 -1.944 5.570 8.513 1.00 0.00 C HETATM 361 C7 NAL B 21 -2.433 6.587 7.716 1.00 0.00 C HETATM 362 C8 NAL B 21 -2.538 6.426 6.349 1.00 0.00 C HETATM 363 C8A NAL B 21 -2.152 5.216 5.764 1.00 0.00 C HETATM 364 C9 NAL B 21 -1.941 3.607 2.331 1.00 0.00 C HETATM 365 CA NAL B 21 -3.108 2.740 1.872 1.00 0.00 C HETATM 366 C NAL B 21 -3.696 1.967 3.051 1.00 0.00 C HETATM 367 N NAL B 21 -4.122 3.529 1.166 1.00 0.00 N HETATM 368 O NAL B 21 -4.251 2.553 3.982 1.00 0.00 O HETATM 0 HA NAL B 21 -2.731 2.011 1.155 1.00 0.00 H new HETATM 0 H92 NAL B 21 -2.013 4.578 1.842 1.00 0.00 H new HETATM 0 H91 NAL B 21 -1.011 3.149 1.995 1.00 0.00 H new HETATM 0 H8 NAL B 21 -2.920 7.237 5.729 1.00 0.00 H new HETATM 0 H7 NAL B 21 -2.740 7.528 8.172 1.00 0.00 H new HETATM 0 H6 NAL B 21 -1.864 5.720 9.590 1.00 0.00 H new HETATM 0 H5 NAL B 21 -1.179 3.567 8.598 1.00 0.00 H new HETATM 0 H4 NAL B 21 -0.840 2.171 6.604 1.00 0.00 H new HETATM 0 H3 NAL B 21 -1.038 1.880 4.166 1.00 0.00 H new HETATM 0 H1 NAL B 21 -2.686 5.803 3.754 1.00 0.00 H new ATOM 380 N LYS B 22 -3.564 0.644 2.998 1.00 0.00 N ATOM 381 CA LYS B 22 -4.074 -0.218 4.045 1.00 0.00 C ATOM 382 C LYS B 22 -3.715 -1.678 3.770 1.00 0.00 C ATOM 383 O LYS B 22 -2.825 -2.241 4.406 1.00 0.00 O ATOM 384 CB LYS B 22 -5.590 -0.060 4.157 1.00 0.00 C ATOM 385 CG LYS B 22 -6.233 -0.962 5.200 1.00 0.00 C ATOM 386 CD LYS B 22 -7.691 -1.242 4.870 1.00 0.00 C ATOM 387 CE LYS B 22 -7.837 -1.984 3.550 1.00 0.00 C ATOM 388 NZ LYS B 22 -8.407 -3.347 3.740 1.00 0.00 N ATOM 0 H LYS B 22 -3.104 0.149 2.234 1.00 0.00 H new ATOM 0 HA LYS B 22 -3.613 0.074 4.989 1.00 0.00 H new ATOM 0 HB2 LYS B 22 -5.820 0.978 4.399 1.00 0.00 H new ATOM 0 HB3 LYS B 22 -6.039 -0.268 3.186 1.00 0.00 H new ATOM 0 HG2 LYS B 22 -5.685 -1.902 5.258 1.00 0.00 H new ATOM 0 HG3 LYS B 22 -6.164 -0.492 6.181 1.00 0.00 H new ATOM 0 HD2 LYS B 22 -8.138 -1.832 5.670 1.00 0.00 H new ATOM 0 HD3 LYS B 22 -8.240 -0.302 4.822 1.00 0.00 H new ATOM 0 HE2 LYS B 22 -8.479 -1.412 2.881 1.00 0.00 H new ATOM 0 HE3 LYS B 22 -6.863 -2.062 3.067 1.00 0.00 H new ATOM 0 HZ1 LYS B 22 -8.491 -3.820 2.818 1.00 0.00 H new ATOM 0 HZ2 LYS B 22 -7.781 -3.902 4.358 1.00 0.00 H new ATOM 0 HZ3 LYS B 22 -9.348 -3.272 4.177 1.00 0.00 H new ATOM 402 N LYS B 23 -4.422 -2.280 2.819 1.00 0.00 N ATOM 403 CA LYS B 23 -4.197 -3.670 2.448 1.00 0.00 C ATOM 404 C LYS B 23 -3.682 -3.766 1.012 1.00 0.00 C ATOM 405 O LYS B 23 -2.627 -4.342 0.754 1.00 0.00 O ATOM 406 CB LYS B 23 -5.501 -4.463 2.602 1.00 0.00 C ATOM 407 CG LYS B 23 -5.575 -5.718 1.745 1.00 0.00 C ATOM 408 CD LYS B 23 -6.223 -5.428 0.401 1.00 0.00 C ATOM 409 CE LYS B 23 -7.543 -6.168 0.245 1.00 0.00 C ATOM 410 NZ LYS B 23 -7.393 -7.410 -0.563 1.00 0.00 N ATOM 0 H LYS B 23 -5.162 -1.821 2.288 1.00 0.00 H new ATOM 0 HA LYS B 23 -3.441 -4.094 3.109 1.00 0.00 H new ATOM 0 HB2 LYS B 23 -5.620 -4.744 3.648 1.00 0.00 H new ATOM 0 HB3 LYS B 23 -6.339 -3.814 2.349 1.00 0.00 H new ATOM 0 HG2 LYS B 23 -4.572 -6.115 1.590 1.00 0.00 H new ATOM 0 HG3 LYS B 23 -6.145 -6.486 2.268 1.00 0.00 H new ATOM 0 HD2 LYS B 23 -6.392 -4.356 0.302 1.00 0.00 H new ATOM 0 HD3 LYS B 23 -5.545 -5.719 -0.401 1.00 0.00 H new ATOM 0 HE2 LYS B 23 -7.936 -6.421 1.230 1.00 0.00 H new ATOM 0 HE3 LYS B 23 -8.273 -5.512 -0.230 1.00 0.00 H new ATOM 0 HZ1 LYS B 23 -8.315 -7.884 -0.645 1.00 0.00 H new ATOM 0 HZ2 LYS B 23 -7.043 -7.167 -1.512 1.00 0.00 H new ATOM 0 HZ3 LYS B 23 -6.716 -8.048 -0.097 1.00 0.00 H new HETATM 424 N NH2 B 24 -4.440 -3.202 0.078 1.00 0.00 N TER 427 NH2 B 24 HETATM 428 N ABU A 1 9.330 6.692 -0.151 1.00 0.00 N HETATM 429 CA ABU A 1 10.056 6.203 1.054 1.00 0.00 C HETATM 430 CB ABU A 1 10.008 4.699 1.217 1.00 0.00 C HETATM 431 CG ABU A 1 9.728 4.348 2.680 1.00 0.00 C HETATM 432 CD ABU A 1 9.221 2.925 2.859 1.00 0.00 C HETATM 433 OE2 ABU A 1 10.044 2.017 2.964 1.00 0.00 O HETATM 0 HB1 ABU A 1 9.232 4.279 0.577 1.00 0.00 H new HETATM 0 HB2 ABU A 1 10.954 4.259 0.902 1.00 0.00 H new HETATM 0 HG1 ABU A 1 9.694 3.265 2.794 1.00 0.00 H new HETATM 0 HG2 ABU A 1 10.519 4.755 3.310 1.00 0.00 H new HETATM 0 HE2 ABU A 1 8.771 4.775 2.980 1.00 0.00 H new HETATM 443 C1 ACA A 7 1.969 4.288 2.559 1.00 0.00 C HETATM 444 O2 ACA A 7 0.769 4.443 2.329 1.00 0.00 O HETATM 445 C2 ACA A 7 2.478 4.303 3.984 1.00 0.00 C HETATM 446 C3 ACA A 7 1.508 3.643 4.949 1.00 0.00 C HETATM 447 C4 ACA A 7 2.113 3.476 6.337 1.00 0.00 C HETATM 448 C5 ACA A 7 3.473 2.797 6.284 1.00 0.00 C HETATM 449 C6 ACA A 7 3.756 2.019 7.537 1.00 0.00 C HETATM 450 N6 ACA A 7 3.629 0.567 7.403 1.00 0.00 N HETATM 0 HN61 ACA A 7 3.366 0.159 6.506 1.00 0.00 H new HETATM 0 H62 ACA A 7 4.767 2.251 7.871 1.00 0.00 H new HETATM 0 H61 ACA A 7 3.076 2.358 8.319 1.00 0.00 H new HETATM 0 H52 ACA A 7 3.512 2.128 5.424 1.00 0.00 H new HETATM 0 H51 ACA A 7 4.249 3.548 6.139 1.00 0.00 H new HETATM 0 H42 ACA A 7 2.213 4.453 6.810 1.00 0.00 H new HETATM 0 H41 ACA A 7 1.438 2.889 6.959 1.00 0.00 H new HETATM 0 H32 ACA A 7 0.600 4.243 5.018 1.00 0.00 H new HETATM 0 H31 ACA A 7 1.216 2.667 4.560 1.00 0.00 H new HETATM 0 H22 ACA A 7 3.439 3.790 4.030 1.00 0.00 H new HETATM 0 H21 ACA A 7 2.652 5.333 4.295 1.00 0.00 H new