USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 hydrogens (22 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: A 3 CGUHE22 : A 3 CGUOE22 : A 3 CGU CD2 :(short bond) USER MOD NoAdj-H: A 3 CGUHE12 : A 3 CGUOE12 : A 3 CGU CD1 :(short bond) USER MOD NoAdj-H: A 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGUHE22 : A 4 CGUOE22 : A 4 CGU CD2 :(short bond) USER MOD NoAdj-H: A 4 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 10 CGUHE22 : A 10 CGUOE22 : A 10 CGU CD2 :(short bond) USER MOD NoAdj-H: A 10 CGUHE12 : A 10 CGUOE12 : A 10 CGU CD1 :(short bond) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 LEU C :(H bumps) USER MOD NoAdj-H: A 14 CGUHE22 : A 14 CGUOE22 : A 14 CGU CD2 :(short bond) USER MOD NoAdj-H: A 14 CGUHE12 : A 14 CGUOE12 : A 14 CGU CD1 :(short bond) USER MOD NoAdj-H: A 14 CGU HN2 : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 CGU H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.574 (180deg=-0.207) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0.389 X(o=0.39,f=-0.0079) USER MOD Single : A 7 LYS NZ :NH3+ -157:sc= 0.432 (180deg=0.217) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -27.881 -5.371 1.990 1.00 0.00 N ATOM 2 CA GLY A 1 -27.434 -5.608 3.382 1.00 0.00 C ATOM 3 C GLY A 1 -26.283 -4.720 3.716 1.00 0.00 C ATOM 4 O GLY A 1 -25.553 -4.313 2.833 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.906 -5.193 1.980 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.382 -4.546 1.601 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.670 -6.208 1.410 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.257 -5.422 4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.144 -6.652 3.505 1.00 0.00 H new ATOM 10 N GLU A 2 -26.132 -4.429 4.986 1.00 0.00 N ATOM 11 CA GLU A 2 -25.009 -3.547 5.445 1.00 0.00 C ATOM 12 C GLU A 2 -23.686 -4.218 5.046 1.00 0.00 C ATOM 13 O GLU A 2 -22.868 -3.624 4.373 1.00 0.00 O ATOM 14 CB GLU A 2 -25.100 -3.378 6.986 1.00 0.00 C ATOM 15 CG GLU A 2 -24.338 -2.114 7.466 1.00 0.00 C ATOM 16 CD GLU A 2 -22.887 -2.101 6.957 1.00 0.00 C ATOM 17 OE1 GLU A 2 -22.123 -2.841 7.547 1.00 0.00 O ATOM 18 OE2 GLU A 2 -22.623 -1.365 6.018 1.00 0.00 O ATOM 0 H GLU A 2 -26.742 -4.767 5.730 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.067 -2.560 4.986 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -26.146 -3.309 7.284 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.687 -4.260 7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -24.855 -1.221 7.115 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.342 -2.077 8.555 1.00 0.00 H new HETATM 25 N CGU A 3 -23.528 -5.441 5.483 1.00 0.00 N HETATM 26 CA CGU A 3 -22.294 -6.227 5.173 1.00 0.00 C HETATM 27 C CGU A 3 -22.109 -6.332 3.652 1.00 0.00 C HETATM 28 O CGU A 3 -21.000 -6.318 3.154 1.00 0.00 O HETATM 29 CB CGU A 3 -22.444 -7.628 5.786 1.00 0.00 C HETATM 30 CG CGU A 3 -22.081 -7.647 7.306 1.00 0.00 C HETATM 31 CD1 CGU A 3 -22.748 -6.467 8.042 1.00 0.00 C HETATM 32 CD2 CGU A 3 -20.562 -7.888 7.459 1.00 0.00 C HETATM 33 OE11 CGU A 3 -23.953 -6.548 8.215 1.00 0.00 O HETATM 34 OE12 CGU A 3 -22.020 -5.553 8.392 1.00 0.00 O HETATM 35 OE21 CGU A 3 -19.816 -7.027 7.015 1.00 0.00 O HETATM 36 OE22 CGU A 3 -20.230 -8.921 8.015 1.00 0.00 O HETATM 0 HG CGU A 3 -22.513 -8.491 7.844 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -23.470 -7.973 5.654 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -21.801 -8.328 5.252 1.00 0.00 H new HETATM 0 HA CGU A 3 -21.419 -5.731 5.592 1.00 0.00 H new HETATM 42 N CGU A 4 -23.226 -6.436 2.973 1.00 0.00 N HETATM 43 CA CGU A 4 -23.222 -6.548 1.481 1.00 0.00 C HETATM 44 C CGU A 4 -22.692 -5.243 0.880 1.00 0.00 C HETATM 45 O CGU A 4 -22.008 -5.252 -0.127 1.00 0.00 O HETATM 46 CB CGU A 4 -24.664 -6.804 0.986 1.00 0.00 C HETATM 47 CG CGU A 4 -24.884 -8.303 0.611 1.00 0.00 C HETATM 48 CD1 CGU A 4 -24.032 -8.614 -0.633 1.00 0.00 C HETATM 49 CD2 CGU A 4 -26.401 -8.619 0.550 1.00 0.00 C HETATM 50 OE11 CGU A 4 -24.462 -8.200 -1.697 1.00 0.00 O HETATM 51 OE12 CGU A 4 -23.002 -9.247 -0.454 1.00 0.00 O HETATM 52 OE21 CGU A 4 -26.704 -9.766 0.836 1.00 0.00 O HETATM 53 OE22 CGU A 4 -27.172 -7.728 0.224 1.00 0.00 O HETATM 0 HG CGU A 4 -24.528 -8.998 1.372 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -25.373 -6.514 1.762 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -24.868 -6.177 0.118 1.00 0.00 H new HETATM 0 HA CGU A 4 -22.582 -7.375 1.172 1.00 0.00 H new ATOM 59 N TYR A 5 -23.035 -4.161 1.534 1.00 0.00 N ATOM 60 CA TYR A 5 -22.600 -2.810 1.076 1.00 0.00 C ATOM 61 C TYR A 5 -21.108 -2.641 1.361 1.00 0.00 C ATOM 62 O TYR A 5 -20.408 -2.013 0.594 1.00 0.00 O ATOM 63 CB TYR A 5 -23.397 -1.729 1.830 1.00 0.00 C ATOM 64 CG TYR A 5 -23.213 -0.387 1.102 1.00 0.00 C ATOM 65 CD1 TYR A 5 -22.162 0.453 1.427 1.00 0.00 C ATOM 66 CD2 TYR A 5 -24.095 0.000 0.111 1.00 0.00 C ATOM 67 CE1 TYR A 5 -21.998 1.654 0.770 1.00 0.00 C ATOM 68 CE2 TYR A 5 -23.928 1.202 -0.545 1.00 0.00 C ATOM 69 CZ TYR A 5 -22.879 2.037 -0.221 1.00 0.00 C ATOM 70 OH TYR A 5 -22.717 3.238 -0.879 1.00 0.00 O ATOM 0 H TYR A 5 -23.607 -4.159 2.379 1.00 0.00 H new ATOM 0 HA TYR A 5 -22.782 -2.708 0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.453 -1.996 1.870 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.049 -1.652 2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -21.465 0.166 2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -24.921 -0.644 -0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -21.174 2.300 1.033 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -24.624 1.492 -1.318 1.00 0.00 H new ATOM 0 HH TYR A 5 -23.427 3.344 -1.546 1.00 0.00 H new ATOM 80 N GLN A 6 -20.684 -3.216 2.460 1.00 0.00 N ATOM 81 CA GLN A 6 -19.252 -3.150 2.892 1.00 0.00 C ATOM 82 C GLN A 6 -18.356 -3.731 1.788 1.00 0.00 C ATOM 83 O GLN A 6 -17.298 -3.207 1.501 1.00 0.00 O ATOM 84 CB GLN A 6 -19.103 -3.962 4.204 1.00 0.00 C ATOM 85 CG GLN A 6 -18.610 -3.061 5.350 1.00 0.00 C ATOM 86 CD GLN A 6 -18.585 -3.879 6.650 1.00 0.00 C ATOM 87 OE1 GLN A 6 -17.546 -4.250 7.156 1.00 0.00 O ATOM 88 NE2 GLN A 6 -19.717 -4.180 7.221 1.00 0.00 N ATOM 0 H GLN A 6 -21.287 -3.742 3.092 1.00 0.00 H new ATOM 0 HA GLN A 6 -18.950 -2.118 3.068 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -20.061 -4.408 4.472 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -18.401 -4.782 4.052 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.614 -2.678 5.127 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -19.267 -2.198 5.460 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -20.596 -3.873 6.804 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -19.724 -4.722 8.085 1.00 0.00 H new ATOM 97 N LYS A 7 -18.832 -4.803 1.207 1.00 0.00 N ATOM 98 CA LYS A 7 -18.084 -5.490 0.111 1.00 0.00 C ATOM 99 C LYS A 7 -18.030 -4.559 -1.111 1.00 0.00 C ATOM 100 O LYS A 7 -16.986 -4.342 -1.695 1.00 0.00 O ATOM 101 CB LYS A 7 -18.821 -6.805 -0.244 1.00 0.00 C ATOM 102 CG LYS A 7 -18.295 -7.976 0.625 1.00 0.00 C ATOM 103 CD LYS A 7 -19.373 -9.088 0.743 1.00 0.00 C ATOM 104 CE LYS A 7 -19.620 -9.754 -0.628 1.00 0.00 C ATOM 105 NZ LYS A 7 -20.507 -10.942 -0.463 1.00 0.00 N ATOM 0 H LYS A 7 -19.722 -5.238 1.450 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.067 -5.724 0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.893 -6.681 -0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -18.678 -7.035 -1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.387 -8.386 0.183 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -18.030 -7.611 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -19.051 -9.838 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -20.303 -8.662 1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -20.078 -9.039 -1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -18.671 -10.056 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -20.365 -11.595 -1.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -20.275 -11.427 0.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -21.500 -10.633 -0.441 1.00 0.00 H new ATOM 119 N MET A 8 -19.185 -4.038 -1.438 1.00 0.00 N ATOM 120 CA MET A 8 -19.331 -3.111 -2.601 1.00 0.00 C ATOM 121 C MET A 8 -18.710 -1.728 -2.333 1.00 0.00 C ATOM 122 O MET A 8 -18.539 -0.949 -3.253 1.00 0.00 O ATOM 123 CB MET A 8 -20.844 -2.978 -2.908 1.00 0.00 C ATOM 124 CG MET A 8 -21.083 -2.720 -4.412 1.00 0.00 C ATOM 125 SD MET A 8 -21.133 -0.998 -4.971 1.00 0.00 S ATOM 126 CE MET A 8 -22.881 -0.665 -4.635 1.00 0.00 C ATOM 0 H MET A 8 -20.053 -4.221 -0.935 1.00 0.00 H new ATOM 0 HA MET A 8 -18.793 -3.523 -3.455 1.00 0.00 H new ATOM 0 HB2 MET A 8 -21.362 -3.888 -2.605 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.267 -2.161 -2.323 1.00 0.00 H new ATOM 0 HG2 MET A 8 -20.298 -3.231 -4.969 1.00 0.00 H new ATOM 0 HG3 MET A 8 -22.027 -3.190 -4.687 1.00 0.00 H new ATOM 0 HE1 MET A 8 -23.116 0.362 -4.916 1.00 0.00 H new ATOM 0 HE2 MET A 8 -23.500 -1.350 -5.214 1.00 0.00 H new ATOM 0 HE3 MET A 8 -23.080 -0.805 -3.573 1.00 0.00 H new ATOM 136 N LEU A 9 -18.388 -1.468 -1.089 1.00 0.00 N ATOM 137 CA LEU A 9 -17.778 -0.169 -0.683 1.00 0.00 C ATOM 138 C LEU A 9 -16.301 -0.271 -1.011 1.00 0.00 C ATOM 139 O LEU A 9 -15.747 0.513 -1.753 1.00 0.00 O ATOM 140 CB LEU A 9 -18.038 0.013 0.846 1.00 0.00 C ATOM 141 CG LEU A 9 -16.793 0.390 1.706 1.00 0.00 C ATOM 142 CD1 LEU A 9 -16.038 1.646 1.154 1.00 0.00 C ATOM 143 CD2 LEU A 9 -17.245 0.666 3.146 1.00 0.00 C ATOM 0 H LEU A 9 -18.528 -2.123 -0.319 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.197 0.695 -1.199 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -18.794 0.787 0.977 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -18.459 -0.914 1.237 1.00 0.00 H new ATOM 0 HG LEU A 9 -16.100 -0.450 1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.180 1.864 1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -15.695 1.447 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -16.712 2.502 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -16.380 0.930 3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -17.958 1.490 3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -17.718 -0.226 3.556 1.00 0.00 H new HETATM 155 N CGU A 10 -15.736 -1.274 -0.400 1.00 0.00 N HETATM 156 CA CGU A 10 -14.285 -1.587 -0.560 1.00 0.00 C HETATM 157 C CGU A 10 -13.840 -1.583 -2.026 1.00 0.00 C HETATM 158 O CGU A 10 -12.679 -1.351 -2.300 1.00 0.00 O HETATM 159 CB CGU A 10 -14.028 -2.965 0.088 1.00 0.00 C HETATM 160 CG CGU A 10 -13.407 -2.743 1.502 1.00 0.00 C HETATM 161 CD1 CGU A 10 -11.878 -2.588 1.316 1.00 0.00 C HETATM 162 CD2 CGU A 10 -13.999 -3.804 2.455 1.00 0.00 C HETATM 163 OE11 CGU A 10 -11.219 -3.613 1.253 1.00 0.00 O HETATM 164 OE12 CGU A 10 -11.451 -1.446 1.245 1.00 0.00 O HETATM 165 OE21 CGU A 10 -15.007 -3.481 3.064 1.00 0.00 O HETATM 166 OE22 CGU A 10 -13.420 -4.875 2.525 1.00 0.00 O HETATM 0 HN2 CGU A 10 -16.152 -1.247 0.531 1.00 0.00 H new HETATM 0 HG CGU A 10 -13.668 -1.820 2.020 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -14.960 -3.525 0.168 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -13.354 -3.555 -0.533 1.00 0.00 H new HETATM 0 HA CGU A 10 -13.697 -0.811 -0.069 1.00 0.00 H new ATOM 172 N ASN A 11 -14.775 -1.839 -2.908 1.00 0.00 N ATOM 173 CA ASN A 11 -14.478 -1.859 -4.371 1.00 0.00 C ATOM 174 C ASN A 11 -14.819 -0.487 -4.964 1.00 0.00 C ATOM 175 O ASN A 11 -14.162 -0.024 -5.874 1.00 0.00 O ATOM 176 CB ASN A 11 -15.320 -2.948 -5.051 1.00 0.00 C ATOM 177 CG ASN A 11 -14.569 -3.434 -6.300 1.00 0.00 C ATOM 178 OD1 ASN A 11 -14.377 -2.701 -7.251 1.00 0.00 O ATOM 179 ND2 ASN A 11 -14.128 -4.660 -6.336 1.00 0.00 N ATOM 0 H ASN A 11 -15.747 -2.038 -2.670 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.422 -2.076 -4.535 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.492 -3.778 -4.365 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.298 -2.554 -5.326 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.626 -4.998 -7.157 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.285 -5.282 -5.543 1.00 0.00 H new ATOM 186 N LEU A 12 -15.846 0.127 -4.433 1.00 0.00 N ATOM 187 CA LEU A 12 -16.269 1.473 -4.930 1.00 0.00 C ATOM 188 C LEU A 12 -15.136 2.467 -4.637 1.00 0.00 C ATOM 189 O LEU A 12 -14.523 3.006 -5.539 1.00 0.00 O ATOM 190 CB LEU A 12 -17.570 1.910 -4.196 1.00 0.00 C ATOM 191 CG LEU A 12 -18.800 1.809 -5.138 1.00 0.00 C ATOM 192 CD1 LEU A 12 -20.085 2.032 -4.310 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.718 2.897 -6.238 1.00 0.00 C ATOM 0 H LEU A 12 -16.413 -0.248 -3.672 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.468 1.442 -6.001 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.726 1.281 -3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.464 2.934 -3.839 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.814 0.824 -5.605 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.955 1.963 -4.963 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -20.153 1.271 -3.533 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -20.054 3.019 -3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.585 2.818 -6.894 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.703 3.883 -5.774 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.808 2.757 -6.822 1.00 0.00 H new ATOM 205 N ARG A 13 -14.904 2.659 -3.366 1.00 0.00 N ATOM 206 CA ARG A 13 -13.840 3.590 -2.892 1.00 0.00 C ATOM 207 C ARG A 13 -12.455 2.920 -2.834 1.00 0.00 C ATOM 208 O ARG A 13 -11.575 3.414 -2.155 1.00 0.00 O ATOM 209 CB ARG A 13 -14.266 4.107 -1.496 1.00 0.00 C ATOM 210 CG ARG A 13 -15.148 5.357 -1.685 1.00 0.00 C ATOM 211 CD ARG A 13 -15.331 6.075 -0.341 1.00 0.00 C ATOM 212 NE ARG A 13 -16.754 6.531 -0.237 1.00 0.00 N ATOM 213 CZ ARG A 13 -17.705 5.728 0.177 1.00 0.00 C ATOM 214 NH1 ARG A 13 -17.428 4.496 0.512 1.00 0.00 N ATOM 215 NH2 ARG A 13 -18.921 6.190 0.246 1.00 0.00 N ATOM 0 H ARG A 13 -15.421 2.197 -2.618 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.739 4.414 -3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.815 3.334 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.388 4.350 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.688 6.031 -2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.119 5.070 -2.089 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.087 5.405 0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.654 6.926 -0.271 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.989 7.490 -0.494 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -16.469 4.155 0.452 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.171 3.876 0.833 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -19.115 7.156 -0.019 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -19.679 5.586 0.565 1.00 0.00 H new HETATM 229 N CGU A 14 -12.290 1.822 -3.543 1.00 0.00 N HETATM 230 CA CGU A 14 -10.969 1.109 -3.548 1.00 0.00 C HETATM 231 C CGU A 14 -9.823 2.050 -3.968 1.00 0.00 C HETATM 232 O CGU A 14 -8.664 1.770 -3.733 1.00 0.00 O HETATM 233 CB CGU A 14 -11.075 -0.104 -4.521 1.00 0.00 C HETATM 234 CG CGU A 14 -10.899 0.260 -6.047 1.00 0.00 C HETATM 235 CD1 CGU A 14 -11.635 -0.791 -6.913 1.00 0.00 C HETATM 236 CD2 CGU A 14 -9.406 0.488 -6.377 1.00 0.00 C HETATM 237 OE11 CGU A 14 -11.533 -1.965 -6.590 1.00 0.00 O HETATM 238 OE12 CGU A 14 -12.263 -0.354 -7.863 1.00 0.00 O HETATM 239 OE21 CGU A 14 -8.631 -0.404 -6.071 1.00 0.00 O HETATM 240 OE22 CGU A 14 -9.124 1.544 -6.920 1.00 0.00 O HETATM 0 HG CGU A 14 -11.372 1.212 -6.289 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -10.319 -0.840 -4.247 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -12.046 -0.579 -4.384 1.00 0.00 H new HETATM 0 HA CGU A 14 -10.739 0.762 -2.541 1.00 0.00 H new ATOM 246 N ALA A 15 -10.211 3.139 -4.581 1.00 0.00 N ATOM 247 CA ALA A 15 -9.237 4.165 -5.062 1.00 0.00 C ATOM 248 C ALA A 15 -8.911 5.170 -3.948 1.00 0.00 C ATOM 249 O ALA A 15 -7.776 5.577 -3.792 1.00 0.00 O ATOM 250 CB ALA A 15 -9.860 4.874 -6.272 1.00 0.00 C ATOM 0 H ALA A 15 -11.187 3.365 -4.773 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.300 3.688 -5.349 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.170 5.630 -6.646 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.060 4.145 -7.058 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.794 5.351 -5.973 1.00 0.00 H new ATOM 256 N GLU A 16 -9.926 5.537 -3.209 1.00 0.00 N ATOM 257 CA GLU A 16 -9.757 6.511 -2.087 1.00 0.00 C ATOM 258 C GLU A 16 -8.903 5.887 -0.972 1.00 0.00 C ATOM 259 O GLU A 16 -8.127 6.566 -0.328 1.00 0.00 O ATOM 260 CB GLU A 16 -11.166 6.894 -1.562 1.00 0.00 C ATOM 261 CG GLU A 16 -11.744 8.075 -2.395 1.00 0.00 C ATOM 262 CD GLU A 16 -12.392 7.583 -3.706 1.00 0.00 C ATOM 263 OE1 GLU A 16 -11.647 7.143 -4.565 1.00 0.00 O ATOM 264 OE2 GLU A 16 -13.606 7.677 -3.785 1.00 0.00 O ATOM 0 H GLU A 16 -10.880 5.198 -3.337 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.242 7.407 -2.434 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.832 6.034 -1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.107 7.175 -0.510 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.485 8.611 -1.802 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.947 8.782 -2.626 1.00 0.00 H new ATOM 271 N VAL A 17 -9.081 4.601 -0.790 1.00 0.00 N ATOM 272 CA VAL A 17 -8.333 3.833 0.245 1.00 0.00 C ATOM 273 C VAL A 17 -6.807 3.953 0.032 1.00 0.00 C ATOM 274 O VAL A 17 -6.044 3.850 0.974 1.00 0.00 O ATOM 275 CB VAL A 17 -8.795 2.345 0.166 1.00 0.00 C ATOM 276 CG1 VAL A 17 -7.940 1.453 1.101 1.00 0.00 C ATOM 277 CG2 VAL A 17 -10.275 2.240 0.610 1.00 0.00 C ATOM 0 H VAL A 17 -9.735 4.039 -1.335 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.545 4.237 1.235 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.677 2.006 -0.863 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.280 0.420 1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.893 1.512 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.044 1.799 2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.598 1.201 0.555 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.374 2.597 1.635 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -10.896 2.849 -0.047 1.00 0.00 H new ATOM 287 N LYS A 18 -6.423 4.168 -1.204 1.00 0.00 N ATOM 288 CA LYS A 18 -4.975 4.306 -1.566 1.00 0.00 C ATOM 289 C LYS A 18 -4.301 5.389 -0.709 1.00 0.00 C ATOM 290 O LYS A 18 -3.298 5.137 -0.071 1.00 0.00 O ATOM 291 CB LYS A 18 -4.884 4.664 -3.070 1.00 0.00 C ATOM 292 CG LYS A 18 -3.481 4.331 -3.642 1.00 0.00 C ATOM 293 CD LYS A 18 -2.460 5.441 -3.276 1.00 0.00 C ATOM 294 CE LYS A 18 -1.406 5.566 -4.391 1.00 0.00 C ATOM 295 NZ LYS A 18 -0.287 6.435 -3.931 1.00 0.00 N ATOM 0 H LYS A 18 -7.064 4.255 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.454 3.368 -1.375 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.645 4.115 -3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.093 5.725 -3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.141 3.373 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.540 4.228 -4.725 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.975 6.392 -3.141 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.975 5.204 -2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.027 4.580 -4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.860 5.986 -5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.422 6.517 -4.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.654 7.379 -3.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.153 6.016 -3.087 1.00 0.00 H new ATOM 309 N LYS A 19 -4.882 6.564 -0.725 1.00 0.00 N ATOM 310 CA LYS A 19 -4.326 7.705 0.069 1.00 0.00 C ATOM 311 C LYS A 19 -4.434 7.373 1.564 1.00 0.00 C ATOM 312 O LYS A 19 -3.574 7.733 2.345 1.00 0.00 O ATOM 313 CB LYS A 19 -5.136 8.980 -0.274 1.00 0.00 C ATOM 314 CG LYS A 19 -4.667 10.203 0.563 1.00 0.00 C ATOM 315 CD LYS A 19 -3.245 10.664 0.132 1.00 0.00 C ATOM 316 CE LYS A 19 -2.347 10.828 1.375 1.00 0.00 C ATOM 317 NZ LYS A 19 -1.034 11.409 0.979 1.00 0.00 N ATOM 0 H LYS A 19 -5.724 6.783 -1.258 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.277 7.874 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.030 9.204 -1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.195 8.798 -0.091 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.372 11.025 0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.663 9.943 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.808 9.934 -0.550 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.308 11.608 -0.409 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.835 11.474 2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.197 9.861 1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.434 11.517 1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.566 10.777 0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.184 12.340 0.540 1.00 0.00 H new ATOM 331 N ASN A 20 -5.497 6.686 1.902 1.00 0.00 N ATOM 332 CA ASN A 20 -5.743 6.283 3.321 1.00 0.00 C ATOM 333 C ASN A 20 -4.607 5.384 3.840 1.00 0.00 C ATOM 334 O ASN A 20 -4.366 5.321 5.030 1.00 0.00 O ATOM 335 CB ASN A 20 -7.094 5.540 3.388 1.00 0.00 C ATOM 336 CG ASN A 20 -7.882 6.003 4.618 1.00 0.00 C ATOM 337 OD1 ASN A 20 -8.398 7.102 4.663 1.00 0.00 O ATOM 338 ND2 ASN A 20 -7.999 5.197 5.637 1.00 0.00 N ATOM 0 H ASN A 20 -6.215 6.383 1.244 1.00 0.00 H new ATOM 0 HA ASN A 20 -5.773 7.170 3.954 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -7.670 5.732 2.483 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -6.926 4.464 3.437 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.520 5.491 6.463 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.569 4.272 5.608 1.00 0.00 H new ATOM 345 N ALA A 21 -3.950 4.719 2.921 1.00 0.00 N ATOM 346 CA ALA A 21 -2.820 3.808 3.283 1.00 0.00 C ATOM 347 C ALA A 21 -1.580 4.634 3.655 1.00 0.00 C ATOM 348 O ALA A 21 -0.802 4.272 4.514 1.00 0.00 O ATOM 349 CB ALA A 21 -2.504 2.904 2.083 1.00 0.00 C ATOM 0 H ALA A 21 -4.152 4.770 1.922 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.103 3.196 4.140 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.681 2.236 2.337 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.385 2.314 1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.221 3.519 1.229 1.00 0.00 H new HETATM 355 N NH2 A 22 -1.362 5.758 3.026 1.00 0.00 N TER 358 NH2 A 22