USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, 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 HN2 : A 10 CGU N : A 9 LEU C :(H bumps) 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+ -134:sc= 0.0927 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0444 X(o=-0.044,f=-0.22) USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.018 (180deg=-0.236) 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=0.2) 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 -29.577 -6.702 2.610 1.00 0.00 N ATOM 2 CA GLY A 1 -29.089 -6.065 3.856 1.00 0.00 C ATOM 3 C GLY A 1 -27.859 -5.259 3.596 1.00 0.00 C ATOM 4 O GLY A 1 -27.518 -4.996 2.457 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.605 -6.567 2.531 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.106 -6.268 1.791 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.362 -7.719 2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.867 -5.425 4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.876 -6.831 4.601 1.00 0.00 H new ATOM 10 N GLU A 2 -27.210 -4.878 4.666 1.00 0.00 N ATOM 11 CA GLU A 2 -25.960 -4.061 4.569 1.00 0.00 C ATOM 12 C GLU A 2 -24.725 -4.960 4.357 1.00 0.00 C ATOM 13 O GLU A 2 -23.603 -4.489 4.320 1.00 0.00 O ATOM 14 CB GLU A 2 -25.819 -3.232 5.873 1.00 0.00 C ATOM 15 CG GLU A 2 -25.818 -4.153 7.132 1.00 0.00 C ATOM 16 CD GLU A 2 -27.224 -4.216 7.762 1.00 0.00 C ATOM 17 OE1 GLU A 2 -27.581 -3.235 8.396 1.00 0.00 O ATOM 18 OE2 GLU A 2 -27.866 -5.239 7.578 1.00 0.00 O ATOM 0 H GLU A 2 -27.497 -5.102 5.619 1.00 0.00 H new ATOM 0 HA GLU A 2 -26.023 -3.395 3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.895 -2.655 5.841 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -26.639 -2.518 5.943 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -25.493 -5.156 6.855 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -25.103 -3.777 7.863 1.00 0.00 H new HETATM 25 N CGU A 3 -24.983 -6.237 4.221 1.00 0.00 N HETATM 26 CA CGU A 3 -23.898 -7.244 4.008 1.00 0.00 C HETATM 27 C CGU A 3 -23.224 -7.013 2.652 1.00 0.00 C HETATM 28 O CGU A 3 -22.015 -6.926 2.561 1.00 0.00 O HETATM 29 CB CGU A 3 -24.513 -8.656 4.052 1.00 0.00 C HETATM 30 CG CGU A 3 -25.287 -8.885 5.385 1.00 0.00 C HETATM 31 CD1 CGU A 3 -24.260 -8.955 6.536 1.00 0.00 C HETATM 32 CD2 CGU A 3 -26.275 -10.046 5.150 1.00 0.00 C HETATM 33 OE11 CGU A 3 -24.119 -7.939 7.198 1.00 0.00 O HETATM 34 OE12 CGU A 3 -23.673 -10.015 6.688 1.00 0.00 O HETATM 35 OE21 CGU A 3 -27.447 -9.737 4.995 1.00 0.00 O HETATM 36 OE22 CGU A 3 -25.808 -11.174 5.135 1.00 0.00 O HETATM 0 HG CGU A 3 -25.937 -8.073 5.712 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -25.189 -8.789 3.207 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -23.726 -9.403 3.951 1.00 0.00 H new HETATM 0 HA CGU A 3 -23.147 -7.143 4.791 1.00 0.00 H new HETATM 42 N CGU A 4 -24.049 -6.922 1.642 1.00 0.00 N HETATM 43 CA CGU A 4 -23.570 -6.699 0.251 1.00 0.00 C HETATM 44 C CGU A 4 -23.203 -5.224 0.005 1.00 0.00 C HETATM 45 O CGU A 4 -22.877 -4.855 -1.107 1.00 0.00 O HETATM 46 CB CGU A 4 -24.692 -7.161 -0.702 1.00 0.00 C HETATM 47 CG CGU A 4 -25.239 -8.584 -0.319 1.00 0.00 C HETATM 48 CD1 CGU A 4 -24.036 -9.532 -0.078 1.00 0.00 C HETATM 49 CD2 CGU A 4 -26.336 -8.960 -1.343 1.00 0.00 C HETATM 50 OE11 CGU A 4 -23.776 -9.805 1.083 1.00 0.00 O HETATM 51 OE12 CGU A 4 -23.444 -9.928 -1.069 1.00 0.00 O HETATM 52 OE21 CGU A 4 -26.140 -9.947 -2.035 1.00 0.00 O HETATM 53 OE22 CGU A 4 -27.319 -8.235 -1.379 1.00 0.00 O HETATM 0 HG CGU A 4 -25.766 -8.649 0.633 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -25.509 -6.440 -0.677 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -24.315 -7.180 -1.724 1.00 0.00 H new HETATM 0 HA CGU A 4 -22.659 -7.271 0.074 1.00 0.00 H new ATOM 59 N TYR A 5 -23.269 -4.431 1.047 1.00 0.00 N ATOM 60 CA TYR A 5 -22.934 -2.978 0.938 1.00 0.00 C ATOM 61 C TYR A 5 -21.471 -2.767 1.337 1.00 0.00 C ATOM 62 O TYR A 5 -20.754 -2.063 0.656 1.00 0.00 O ATOM 63 CB TYR A 5 -23.863 -2.168 1.878 1.00 0.00 C ATOM 64 CG TYR A 5 -23.478 -0.677 1.831 1.00 0.00 C ATOM 65 CD1 TYR A 5 -22.519 -0.170 2.691 1.00 0.00 C ATOM 66 CD2 TYR A 5 -24.077 0.178 0.926 1.00 0.00 C ATOM 67 CE1 TYR A 5 -22.167 1.163 2.644 1.00 0.00 C ATOM 68 CE2 TYR A 5 -23.724 1.510 0.880 1.00 0.00 C ATOM 69 CZ TYR A 5 -22.768 2.013 1.738 1.00 0.00 C ATOM 70 OH TYR A 5 -22.416 3.347 1.686 1.00 0.00 O ATOM 0 H TYR A 5 -23.545 -4.734 1.981 1.00 0.00 H new ATOM 0 HA TYR A 5 -23.078 -2.638 -0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.902 -2.295 1.575 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.780 -2.543 2.898 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -22.042 -0.824 3.406 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -24.828 -0.200 0.249 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -21.416 1.544 3.321 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -24.200 2.165 0.166 1.00 0.00 H new ATOM 0 HH TYR A 5 -22.938 3.796 0.989 1.00 0.00 H new ATOM 80 N GLN A 6 -21.072 -3.379 2.424 1.00 0.00 N ATOM 81 CA GLN A 6 -19.660 -3.240 2.906 1.00 0.00 C ATOM 82 C GLN A 6 -18.663 -4.064 2.065 1.00 0.00 C ATOM 83 O GLN A 6 -17.478 -4.033 2.330 1.00 0.00 O ATOM 84 CB GLN A 6 -19.623 -3.682 4.393 1.00 0.00 C ATOM 85 CG GLN A 6 -18.372 -3.102 5.113 1.00 0.00 C ATOM 86 CD GLN A 6 -17.385 -4.233 5.443 1.00 0.00 C ATOM 87 OE1 GLN A 6 -16.363 -4.393 4.805 1.00 0.00 O ATOM 88 NE2 GLN A 6 -17.655 -5.037 6.435 1.00 0.00 N ATOM 0 H GLN A 6 -21.666 -3.973 3.003 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.350 -2.200 2.802 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -20.528 -3.345 4.899 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -19.610 -4.770 4.453 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.888 -2.360 4.478 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.673 -2.592 6.028 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -18.510 -4.910 6.976 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -17.011 -5.792 6.669 1.00 0.00 H new ATOM 97 N LYS A 7 -19.148 -4.787 1.085 1.00 0.00 N ATOM 98 CA LYS A 7 -18.234 -5.605 0.220 1.00 0.00 C ATOM 99 C LYS A 7 -17.919 -4.766 -1.027 1.00 0.00 C ATOM 100 O LYS A 7 -16.806 -4.751 -1.518 1.00 0.00 O ATOM 101 CB LYS A 7 -18.951 -6.955 -0.149 1.00 0.00 C ATOM 102 CG LYS A 7 -20.068 -6.772 -1.207 1.00 0.00 C ATOM 103 CD LYS A 7 -20.624 -8.150 -1.635 1.00 0.00 C ATOM 104 CE LYS A 7 -21.509 -7.973 -2.886 1.00 0.00 C ATOM 105 NZ LYS A 7 -20.655 -7.709 -4.079 1.00 0.00 N ATOM 0 H LYS A 7 -20.137 -4.848 0.845 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.304 -5.857 0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -18.212 -7.662 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -19.379 -7.392 0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -20.871 -6.158 -0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -19.674 -6.244 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -19.804 -8.836 -1.849 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -21.204 -8.590 -0.824 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -22.108 -8.869 -3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -22.205 -7.147 -2.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -21.202 -7.891 -4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -20.342 -6.717 -4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -19.824 -8.334 -4.056 1.00 0.00 H new ATOM 119 N MET A 8 -18.947 -4.091 -1.479 1.00 0.00 N ATOM 120 CA MET A 8 -18.859 -3.212 -2.682 1.00 0.00 C ATOM 121 C MET A 8 -18.383 -1.798 -2.325 1.00 0.00 C ATOM 122 O MET A 8 -18.058 -1.044 -3.221 1.00 0.00 O ATOM 123 CB MET A 8 -20.269 -3.169 -3.350 1.00 0.00 C ATOM 124 CG MET A 8 -21.325 -2.526 -2.427 1.00 0.00 C ATOM 125 SD MET A 8 -21.504 -0.723 -2.430 1.00 0.00 S ATOM 126 CE MET A 8 -23.300 -0.620 -2.649 1.00 0.00 C ATOM 0 H MET A 8 -19.871 -4.115 -1.048 1.00 0.00 H new ATOM 0 HA MET A 8 -18.121 -3.620 -3.373 1.00 0.00 H new ATOM 0 HB2 MET A 8 -20.212 -2.607 -4.282 1.00 0.00 H new ATOM 0 HB3 MET A 8 -20.580 -4.182 -3.607 1.00 0.00 H new ATOM 0 HG2 MET A 8 -22.294 -2.954 -2.685 1.00 0.00 H new ATOM 0 HG3 MET A 8 -21.102 -2.834 -1.405 1.00 0.00 H new ATOM 0 HE1 MET A 8 -23.604 0.426 -2.675 1.00 0.00 H new ATOM 0 HE2 MET A 8 -23.581 -1.103 -3.585 1.00 0.00 H new ATOM 0 HE3 MET A 8 -23.797 -1.121 -1.819 1.00 0.00 H new ATOM 136 N LEU A 9 -18.346 -1.474 -1.053 1.00 0.00 N ATOM 137 CA LEU A 9 -17.902 -0.129 -0.597 1.00 0.00 C ATOM 138 C LEU A 9 -16.432 0.071 -0.880 1.00 0.00 C ATOM 139 O LEU A 9 -15.977 1.116 -1.292 1.00 0.00 O ATOM 140 CB LEU A 9 -18.247 -0.095 0.887 1.00 0.00 C ATOM 141 CG LEU A 9 -17.133 -0.198 1.959 1.00 0.00 C ATOM 142 CD1 LEU A 9 -16.271 -1.475 1.983 1.00 0.00 C ATOM 143 CD2 LEU A 9 -16.254 1.086 2.035 1.00 0.00 C ATOM 0 H LEU A 9 -18.613 -2.106 -0.298 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.393 0.691 -1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -18.784 0.836 1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -18.947 -0.909 1.073 1.00 0.00 H new ATOM 0 HG LEU A 9 -17.722 -0.288 2.872 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.536 -1.403 2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -16.910 -2.342 2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -15.757 -1.585 1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -15.490 0.959 2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -15.775 1.257 1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -16.881 1.942 2.286 1.00 0.00 H new HETATM 155 N CGU A 10 -15.774 -1.009 -0.615 1.00 0.00 N HETATM 156 CA CGU A 10 -14.311 -1.140 -0.788 1.00 0.00 C HETATM 157 C CGU A 10 -14.052 -1.088 -2.281 1.00 0.00 C HETATM 158 O CGU A 10 -13.230 -0.314 -2.714 1.00 0.00 O HETATM 159 CB CGU A 10 -13.883 -2.495 -0.114 1.00 0.00 C HETATM 160 CG CGU A 10 -13.046 -3.434 -1.033 1.00 0.00 C HETATM 161 CD1 CGU A 10 -12.842 -4.759 -0.275 1.00 0.00 C HETATM 162 CD2 CGU A 10 -11.805 -2.692 -1.598 1.00 0.00 C HETATM 163 OE11 CGU A 10 -13.751 -5.573 -0.344 1.00 0.00 O HETATM 164 OE12 CGU A 10 -11.788 -4.883 0.330 1.00 0.00 O HETATM 165 OE21 CGU A 10 -11.093 -2.111 -0.794 1.00 0.00 O HETATM 166 OE22 CGU A 10 -11.644 -2.751 -2.808 1.00 0.00 O HETATM 0 HG CGU A 10 -13.553 -3.717 -1.956 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -13.304 -2.274 0.783 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -14.779 -3.026 0.208 1.00 0.00 H new HETATM 0 HA CGU A 10 -13.726 -0.349 -0.318 1.00 0.00 H new ATOM 172 N ASN A 11 -14.756 -1.904 -3.022 1.00 0.00 N ATOM 173 CA ASN A 11 -14.555 -1.913 -4.506 1.00 0.00 C ATOM 174 C ASN A 11 -14.985 -0.589 -5.151 1.00 0.00 C ATOM 175 O ASN A 11 -14.695 -0.340 -6.304 1.00 0.00 O ATOM 176 CB ASN A 11 -15.366 -3.083 -5.112 1.00 0.00 C ATOM 177 CG ASN A 11 -14.571 -3.657 -6.292 1.00 0.00 C ATOM 178 OD1 ASN A 11 -14.469 -3.054 -7.343 1.00 0.00 O ATOM 179 ND2 ASN A 11 -13.990 -4.818 -6.164 1.00 0.00 N ATOM 0 H ASN A 11 -15.455 -2.559 -2.671 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.492 -2.041 -4.709 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.541 -3.853 -4.361 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.344 -2.735 -5.446 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.458 -5.210 -6.941 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.068 -5.334 -5.287 1.00 0.00 H new ATOM 186 N LEU A 12 -15.667 0.219 -4.382 1.00 0.00 N ATOM 187 CA LEU A 12 -16.145 1.544 -4.874 1.00 0.00 C ATOM 188 C LEU A 12 -15.068 2.585 -4.532 1.00 0.00 C ATOM 189 O LEU A 12 -14.663 3.377 -5.360 1.00 0.00 O ATOM 190 CB LEU A 12 -17.495 1.864 -4.168 1.00 0.00 C ATOM 191 CG LEU A 12 -18.684 1.637 -5.140 1.00 0.00 C ATOM 192 CD1 LEU A 12 -20.010 1.798 -4.356 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.631 2.671 -6.302 1.00 0.00 C ATOM 0 H LEU A 12 -15.917 0.012 -3.415 1.00 0.00 H new ATOM 0 HA LEU A 12 -16.310 1.549 -5.951 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.611 1.231 -3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.494 2.897 -3.820 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.622 0.634 -5.563 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.852 1.641 -5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -20.048 1.065 -3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -20.064 2.802 -3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.470 2.502 -6.978 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.691 3.680 -5.894 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.695 2.556 -6.849 1.00 0.00 H new ATOM 205 N ARG A 13 -14.650 2.522 -3.296 1.00 0.00 N ATOM 206 CA ARG A 13 -13.609 3.436 -2.731 1.00 0.00 C ATOM 207 C ARG A 13 -12.220 2.788 -2.798 1.00 0.00 C ATOM 208 O ARG A 13 -11.307 3.262 -2.150 1.00 0.00 O ATOM 209 CB ARG A 13 -13.975 3.755 -1.255 1.00 0.00 C ATOM 210 CG ARG A 13 -15.491 4.126 -1.124 1.00 0.00 C ATOM 211 CD ARG A 13 -15.683 5.578 -0.593 1.00 0.00 C ATOM 212 NE ARG A 13 -16.742 6.304 -1.368 1.00 0.00 N ATOM 213 CZ ARG A 13 -18.012 5.963 -1.326 1.00 0.00 C ATOM 214 NH1 ARG A 13 -18.404 4.941 -0.603 1.00 0.00 N ATOM 215 NH2 ARG A 13 -18.853 6.673 -2.027 1.00 0.00 N ATOM 0 H ARG A 13 -15.004 1.842 -2.623 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.580 4.354 -3.317 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.752 2.893 -0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.362 4.581 -0.894 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -15.976 4.026 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.981 3.424 -0.450 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.956 5.549 0.462 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.741 6.121 -0.663 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.466 7.094 -1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -17.722 4.404 -0.068 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -19.391 4.684 -0.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -18.517 7.461 -2.581 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -19.846 6.440 -2.021 1.00 0.00 H new HETATM 229 N CGU A 14 -12.087 1.733 -3.571 1.00 0.00 N HETATM 230 CA CGU A 14 -10.767 1.029 -3.697 1.00 0.00 C HETATM 231 C CGU A 14 -9.658 1.976 -4.160 1.00 0.00 C HETATM 232 O CGU A 14 -8.484 1.695 -4.015 1.00 0.00 O HETATM 233 CB CGU A 14 -10.924 -0.160 -4.697 1.00 0.00 C HETATM 234 CG CGU A 14 -10.877 0.259 -6.218 1.00 0.00 C HETATM 235 CD1 CGU A 14 -11.773 -0.713 -7.025 1.00 0.00 C HETATM 236 CD2 CGU A 14 -9.409 0.436 -6.675 1.00 0.00 C HETATM 237 OE11 CGU A 14 -11.734 -1.902 -6.740 1.00 0.00 O HETATM 238 OE12 CGU A 14 -12.454 -0.203 -7.898 1.00 0.00 O HETATM 239 OE21 CGU A 14 -8.661 -0.515 -6.511 1.00 0.00 O HETATM 240 OE22 CGU A 14 -9.118 1.515 -7.164 1.00 0.00 O HETATM 0 HG CGU A 14 -11.307 1.243 -6.404 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -10.133 -0.885 -4.508 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -11.871 -0.662 -4.500 1.00 0.00 H new HETATM 0 HA CGU A 14 -10.476 0.656 -2.715 1.00 0.00 H new ATOM 246 N ALA A 15 -10.103 3.075 -4.706 1.00 0.00 N ATOM 247 CA ALA A 15 -9.189 4.134 -5.225 1.00 0.00 C ATOM 248 C ALA A 15 -8.906 5.143 -4.106 1.00 0.00 C ATOM 249 O ALA A 15 -7.786 5.579 -3.921 1.00 0.00 O ATOM 250 CB ALA A 15 -9.876 4.820 -6.405 1.00 0.00 C ATOM 0 H ALA A 15 -11.094 3.289 -4.817 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.242 3.705 -5.555 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.226 5.600 -6.802 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.080 4.086 -7.184 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.814 5.265 -6.072 1.00 0.00 H new ATOM 256 N GLU A 16 -9.956 5.473 -3.397 1.00 0.00 N ATOM 257 CA GLU A 16 -9.862 6.447 -2.268 1.00 0.00 C ATOM 258 C GLU A 16 -9.108 5.871 -1.061 1.00 0.00 C ATOM 259 O GLU A 16 -8.642 6.628 -0.233 1.00 0.00 O ATOM 260 CB GLU A 16 -11.293 6.853 -1.847 1.00 0.00 C ATOM 261 CG GLU A 16 -11.307 8.339 -1.385 1.00 0.00 C ATOM 262 CD GLU A 16 -12.574 9.045 -1.907 1.00 0.00 C ATOM 263 OE1 GLU A 16 -12.608 9.282 -3.105 1.00 0.00 O ATOM 264 OE2 GLU A 16 -13.435 9.310 -1.082 1.00 0.00 O ATOM 0 H GLU A 16 -10.892 5.101 -3.557 1.00 0.00 H new ATOM 0 HA GLU A 16 -9.298 7.314 -2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.980 6.716 -2.682 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.641 6.209 -1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.275 8.390 -0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.418 8.851 -1.754 1.00 0.00 H new ATOM 271 N VAL A 17 -9.009 4.562 -0.999 1.00 0.00 N ATOM 272 CA VAL A 17 -8.301 3.870 0.125 1.00 0.00 C ATOM 273 C VAL A 17 -6.905 4.475 0.343 1.00 0.00 C ATOM 274 O VAL A 17 -6.403 4.501 1.448 1.00 0.00 O ATOM 275 CB VAL A 17 -8.206 2.350 -0.222 1.00 0.00 C ATOM 276 CG1 VAL A 17 -7.171 1.622 0.682 1.00 0.00 C ATOM 277 CG2 VAL A 17 -9.589 1.687 -0.001 1.00 0.00 C ATOM 0 H VAL A 17 -9.400 3.931 -1.699 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.856 4.001 1.054 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.890 2.265 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -7.131 0.567 0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.187 2.069 0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.468 1.719 1.726 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -9.527 0.626 -0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -9.887 1.805 1.041 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -10.328 2.163 -0.646 1.00 0.00 H new ATOM 287 N LYS A 18 -6.337 4.942 -0.741 1.00 0.00 N ATOM 288 CA LYS A 18 -4.980 5.569 -0.717 1.00 0.00 C ATOM 289 C LYS A 18 -4.945 6.722 0.303 1.00 0.00 C ATOM 290 O LYS A 18 -4.133 6.730 1.208 1.00 0.00 O ATOM 291 CB LYS A 18 -4.677 6.071 -2.152 1.00 0.00 C ATOM 292 CG LYS A 18 -3.324 6.834 -2.228 1.00 0.00 C ATOM 293 CD LYS A 18 -3.538 8.360 -1.997 1.00 0.00 C ATOM 294 CE LYS A 18 -2.929 9.169 -3.156 1.00 0.00 C ATOM 295 NZ LYS A 18 -3.194 10.622 -2.948 1.00 0.00 N ATOM 0 H LYS A 18 -6.769 4.914 -1.665 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.221 4.850 -0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.654 5.222 -2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.482 6.726 -2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.637 6.441 -1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.862 6.670 -3.202 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.603 8.576 -1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.078 8.660 -1.055 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.855 8.990 -3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.357 8.843 -4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.781 11.166 -3.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.220 10.786 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.765 10.928 -2.051 1.00 0.00 H new ATOM 309 N LYS A 19 -5.843 7.652 0.108 1.00 0.00 N ATOM 310 CA LYS A 19 -5.949 8.846 1.004 1.00 0.00 C ATOM 311 C LYS A 19 -6.841 8.559 2.230 1.00 0.00 C ATOM 312 O LYS A 19 -6.884 9.349 3.155 1.00 0.00 O ATOM 313 CB LYS A 19 -6.522 10.003 0.154 1.00 0.00 C ATOM 314 CG LYS A 19 -6.304 11.379 0.850 1.00 0.00 C ATOM 315 CD LYS A 19 -7.576 12.254 0.741 1.00 0.00 C ATOM 316 CE LYS A 19 -8.690 11.703 1.657 1.00 0.00 C ATOM 317 NZ LYS A 19 -9.968 12.418 1.376 1.00 0.00 N ATOM 0 H LYS A 19 -6.523 7.635 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.968 9.109 1.400 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.044 10.009 -0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.587 9.842 -0.012 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.051 11.226 1.899 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.461 11.895 0.391 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.343 13.282 1.020 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.923 12.275 -0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.816 10.633 1.490 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.412 11.832 2.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.717 12.046 1.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.844 13.435 1.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.235 12.273 0.382 1.00 0.00 H new ATOM 331 N ASN A 20 -7.522 7.439 2.207 1.00 0.00 N ATOM 332 CA ASN A 20 -8.424 7.058 3.342 1.00 0.00 C ATOM 333 C ASN A 20 -7.659 6.328 4.459 1.00 0.00 C ATOM 334 O ASN A 20 -8.053 6.384 5.608 1.00 0.00 O ATOM 335 CB ASN A 20 -9.542 6.151 2.800 1.00 0.00 C ATOM 336 CG ASN A 20 -10.733 6.168 3.762 1.00 0.00 C ATOM 337 OD1 ASN A 20 -11.625 6.986 3.654 1.00 0.00 O ATOM 338 ND2 ASN A 20 -10.782 5.281 4.717 1.00 0.00 N ATOM 0 H ASN A 20 -7.492 6.765 1.442 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.842 7.968 3.773 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.854 6.493 1.813 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.172 5.133 2.682 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.567 5.276 5.369 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.036 4.592 4.812 1.00 0.00 H new ATOM 345 N ALA A 21 -6.593 5.669 4.081 1.00 0.00 N ATOM 346 CA ALA A 21 -5.755 4.911 5.063 1.00 0.00 C ATOM 347 C ALA A 21 -4.699 5.833 5.700 1.00 0.00 C ATOM 348 O ALA A 21 -3.548 5.482 5.868 1.00 0.00 O ATOM 349 CB ALA A 21 -5.085 3.743 4.313 1.00 0.00 C ATOM 0 H ALA A 21 -6.262 5.623 3.117 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.377 4.526 5.871 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.467 3.172 5.006 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.852 3.093 3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.462 4.136 3.510 1.00 0.00 H new HETATM 355 N NH2 A 22 -5.058 7.031 6.073 1.00 0.00 N TER 358 NH2 A 22