USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 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 Set 1.1: A 7 LYS NZ :NH3+ -117:sc= 0.942 (180deg=-0.0931) USER MOD Set 1.2: A 11 ASN : amide:sc= 0.216 K(o=1.2,f=-5.9!) USER MOD Single : A 1 GLY N :NH3+ -153:sc= 0 (180deg=-0.356) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0.146 X(o=0.15,f=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 139:sc= -0.329 (180deg=-0.619) USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -0.0183 (180deg=-0.312) USER MOD Single : A 20 ASN : amide:sc= -0.0444 X(o=-0.044,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.461 -8.885 3.214 1.00 0.00 N ATOM 2 CA GLY A 1 -27.175 -7.661 2.783 1.00 0.00 C ATOM 3 C GLY A 1 -26.356 -6.481 3.173 1.00 0.00 C ATOM 4 O GLY A 1 -25.589 -5.982 2.371 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.729 -9.679 2.598 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.435 -8.729 3.150 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.717 -9.108 4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.334 -7.674 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.159 -7.611 3.249 1.00 0.00 H new ATOM 10 N GLU A 2 -26.533 -6.055 4.399 1.00 0.00 N ATOM 11 CA GLU A 2 -25.774 -4.877 4.931 1.00 0.00 C ATOM 12 C GLU A 2 -24.270 -5.203 4.890 1.00 0.00 C ATOM 13 O GLU A 2 -23.441 -4.333 4.710 1.00 0.00 O ATOM 14 CB GLU A 2 -26.280 -4.614 6.379 1.00 0.00 C ATOM 15 CG GLU A 2 -25.274 -3.790 7.234 1.00 0.00 C ATOM 16 CD GLU A 2 -24.444 -4.745 8.117 1.00 0.00 C ATOM 17 OE1 GLU A 2 -24.955 -5.087 9.171 1.00 0.00 O ATOM 18 OE2 GLU A 2 -23.351 -5.084 7.694 1.00 0.00 O ATOM 0 H GLU A 2 -27.180 -6.478 5.064 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.932 -3.978 4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -27.231 -4.083 6.335 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -26.470 -5.568 6.871 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -24.615 -3.214 6.584 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -25.811 -3.075 7.858 1.00 0.00 H new HETATM 25 N CGU A 3 -23.983 -6.468 5.059 1.00 0.00 N HETATM 26 CA CGU A 3 -22.572 -6.956 5.045 1.00 0.00 C HETATM 27 C CGU A 3 -22.085 -6.893 3.594 1.00 0.00 C HETATM 28 O CGU A 3 -20.972 -6.491 3.320 1.00 0.00 O HETATM 29 CB CGU A 3 -22.515 -8.413 5.553 1.00 0.00 C HETATM 30 CG CGU A 3 -23.122 -8.547 6.989 1.00 0.00 C HETATM 31 CD1 CGU A 3 -22.511 -9.806 7.628 1.00 0.00 C HETATM 32 CD2 CGU A 3 -24.663 -8.433 6.923 1.00 0.00 C HETATM 33 OE11 CGU A 3 -21.548 -9.640 8.358 1.00 0.00 O HETATM 34 OE12 CGU A 3 -23.045 -10.868 7.347 1.00 0.00 O HETATM 35 OE21 CGU A 3 -25.247 -9.187 6.162 1.00 0.00 O HETATM 36 OE22 CGU A 3 -25.175 -7.593 7.643 1.00 0.00 O HETATM 0 HG CGU A 3 -22.861 -7.732 7.663 1.00 0.00 H new HETATM 0 HB3 CGU A 3 -23.060 -9.060 4.865 1.00 0.00 H new HETATM 0 HB2 CGU A 3 -21.480 -8.756 5.561 1.00 0.00 H new HETATM 0 HA CGU A 3 -21.944 -6.344 5.693 1.00 0.00 H new HETATM 42 N CGU A 4 -22.963 -7.304 2.710 1.00 0.00 N HETATM 43 CA CGU A 4 -22.652 -7.308 1.251 1.00 0.00 C HETATM 44 C CGU A 4 -22.443 -5.885 0.725 1.00 0.00 C HETATM 45 O CGU A 4 -21.726 -5.688 -0.238 1.00 0.00 O HETATM 46 CB CGU A 4 -23.821 -7.981 0.495 1.00 0.00 C HETATM 47 CG CGU A 4 -23.309 -9.230 -0.266 1.00 0.00 C HETATM 48 CD1 CGU A 4 -22.203 -8.793 -1.261 1.00 0.00 C HETATM 49 CD2 CGU A 4 -24.549 -9.986 -0.778 1.00 0.00 C HETATM 50 OE11 CGU A 4 -21.097 -9.278 -1.095 1.00 0.00 O HETATM 51 OE12 CGU A 4 -22.525 -7.997 -2.130 1.00 0.00 O HETATM 52 OE21 CGU A 4 -25.068 -10.773 -0.001 1.00 0.00 O HETATM 53 OE22 CGU A 4 -24.911 -9.735 -1.915 1.00 0.00 O HETATM 0 HG CGU A 4 -22.784 -9.972 0.335 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -24.603 -8.268 1.198 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -24.267 -7.275 -0.206 1.00 0.00 H new HETATM 0 HA CGU A 4 -21.728 -7.862 1.088 1.00 0.00 H new ATOM 59 N TYR A 5 -23.077 -4.936 1.370 1.00 0.00 N ATOM 60 CA TYR A 5 -22.937 -3.513 0.939 1.00 0.00 C ATOM 61 C TYR A 5 -21.472 -3.110 1.140 1.00 0.00 C ATOM 62 O TYR A 5 -20.911 -2.394 0.333 1.00 0.00 O ATOM 63 CB TYR A 5 -23.858 -2.619 1.798 1.00 0.00 C ATOM 64 CG TYR A 5 -23.564 -1.142 1.477 1.00 0.00 C ATOM 65 CD1 TYR A 5 -24.187 -0.515 0.416 1.00 0.00 C ATOM 66 CD2 TYR A 5 -22.663 -0.424 2.243 1.00 0.00 C ATOM 67 CE1 TYR A 5 -23.914 0.806 0.124 1.00 0.00 C ATOM 68 CE2 TYR A 5 -22.391 0.895 1.951 1.00 0.00 C ATOM 69 CZ TYR A 5 -23.015 1.520 0.890 1.00 0.00 C ATOM 70 OH TYR A 5 -22.743 2.841 0.597 1.00 0.00 O ATOM 0 H TYR A 5 -23.684 -5.087 2.175 1.00 0.00 H new ATOM 0 HA TYR A 5 -23.222 -3.394 -0.106 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.904 -2.848 1.592 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.691 -2.815 2.857 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -24.893 -1.063 -0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -22.169 -0.901 3.076 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -24.407 1.284 -0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -21.685 1.444 2.556 1.00 0.00 H new ATOM 0 HH TYR A 5 -22.089 3.190 1.237 1.00 0.00 H new ATOM 80 N GLN A 6 -20.911 -3.596 2.221 1.00 0.00 N ATOM 81 CA GLN A 6 -19.488 -3.290 2.545 1.00 0.00 C ATOM 82 C GLN A 6 -18.587 -3.833 1.433 1.00 0.00 C ATOM 83 O GLN A 6 -17.647 -3.172 1.044 1.00 0.00 O ATOM 84 CB GLN A 6 -19.115 -3.948 3.889 1.00 0.00 C ATOM 85 CG GLN A 6 -17.822 -3.297 4.439 1.00 0.00 C ATOM 86 CD GLN A 6 -17.121 -4.273 5.392 1.00 0.00 C ATOM 87 OE1 GLN A 6 -17.008 -4.031 6.577 1.00 0.00 O ATOM 88 NE2 GLN A 6 -16.637 -5.388 4.917 1.00 0.00 N ATOM 0 H GLN A 6 -21.385 -4.196 2.896 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.353 -2.211 2.624 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -19.929 -3.827 4.604 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -18.967 -5.019 3.753 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -17.157 -3.035 3.617 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.063 -2.372 4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.727 -5.601 3.923 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.169 -6.047 5.539 1.00 0.00 H new ATOM 97 N LYS A 7 -18.896 -5.013 0.952 1.00 0.00 N ATOM 98 CA LYS A 7 -18.079 -5.633 -0.140 1.00 0.00 C ATOM 99 C LYS A 7 -18.054 -4.717 -1.375 1.00 0.00 C ATOM 100 O LYS A 7 -17.075 -4.675 -2.094 1.00 0.00 O ATOM 101 CB LYS A 7 -18.695 -7.016 -0.488 1.00 0.00 C ATOM 102 CG LYS A 7 -18.026 -7.662 -1.733 1.00 0.00 C ATOM 103 CD LYS A 7 -16.527 -7.971 -1.469 1.00 0.00 C ATOM 104 CE LYS A 7 -15.797 -8.156 -2.812 1.00 0.00 C ATOM 105 NZ LYS A 7 -15.728 -6.857 -3.539 1.00 0.00 N ATOM 0 H LYS A 7 -19.684 -5.577 1.271 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.049 -5.766 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -18.589 -7.684 0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -19.763 -6.900 -0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -18.549 -8.582 -1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -18.117 -6.991 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -16.071 -7.158 -0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -16.432 -8.872 -0.864 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.791 -8.539 -2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.319 -8.895 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.256 -6.930 -4.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -16.145 -6.107 -2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -14.735 -6.625 -3.743 1.00 0.00 H new ATOM 119 N MET A 8 -19.138 -4.015 -1.573 1.00 0.00 N ATOM 120 CA MET A 8 -19.247 -3.081 -2.735 1.00 0.00 C ATOM 121 C MET A 8 -18.613 -1.723 -2.388 1.00 0.00 C ATOM 122 O MET A 8 -18.160 -1.018 -3.267 1.00 0.00 O ATOM 123 CB MET A 8 -20.741 -2.907 -3.076 1.00 0.00 C ATOM 124 CG MET A 8 -20.902 -2.202 -4.439 1.00 0.00 C ATOM 125 SD MET A 8 -22.572 -2.133 -5.134 1.00 0.00 S ATOM 126 CE MET A 8 -23.141 -0.638 -4.284 1.00 0.00 C ATOM 0 H MET A 8 -19.962 -4.048 -0.973 1.00 0.00 H new ATOM 0 HA MET A 8 -18.715 -3.489 -3.595 1.00 0.00 H new ATOM 0 HB2 MET A 8 -21.230 -3.881 -3.103 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.233 -2.324 -2.297 1.00 0.00 H new ATOM 0 HG2 MET A 8 -20.534 -1.181 -4.338 1.00 0.00 H new ATOM 0 HG3 MET A 8 -20.256 -2.704 -5.159 1.00 0.00 H new ATOM 0 HE1 MET A 8 -24.167 -0.419 -4.580 1.00 0.00 H new ATOM 0 HE2 MET A 8 -23.100 -0.795 -3.206 1.00 0.00 H new ATOM 0 HE3 MET A 8 -22.499 0.200 -4.553 1.00 0.00 H new ATOM 136 N LEU A 9 -18.598 -1.410 -1.114 1.00 0.00 N ATOM 137 CA LEU A 9 -18.022 -0.127 -0.620 1.00 0.00 C ATOM 138 C LEU A 9 -16.507 -0.193 -0.724 1.00 0.00 C ATOM 139 O LEU A 9 -15.885 0.581 -1.421 1.00 0.00 O ATOM 140 CB LEU A 9 -18.532 0.044 0.843 1.00 0.00 C ATOM 141 CG LEU A 9 -17.449 0.342 1.917 1.00 0.00 C ATOM 142 CD1 LEU A 9 -16.604 1.604 1.552 1.00 0.00 C ATOM 143 CD2 LEU A 9 -18.148 0.589 3.258 1.00 0.00 C ATOM 0 H LEU A 9 -18.973 -2.010 -0.379 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.330 0.738 -1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.262 0.853 0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -19.059 -0.866 1.131 1.00 0.00 H new ATOM 0 HG LEU A 9 -16.776 -0.513 1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -15.858 1.779 2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -16.104 1.443 0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -17.260 2.472 1.477 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -17.402 0.800 4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -18.823 1.440 3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -18.717 -0.297 3.540 1.00 0.00 H new HETATM 155 N CGU A 10 -15.977 -1.135 0.004 1.00 0.00 N HETATM 156 CA CGU A 10 -14.509 -1.378 0.048 1.00 0.00 C HETATM 157 C CGU A 10 -13.900 -1.484 -1.353 1.00 0.00 C HETATM 158 O CGU A 10 -12.705 -1.343 -1.498 1.00 0.00 O HETATM 159 CB CGU A 10 -14.276 -2.670 0.890 1.00 0.00 C HETATM 160 CG CGU A 10 -14.700 -4.008 0.183 1.00 0.00 C HETATM 161 CD1 CGU A 10 -14.912 -5.078 1.283 1.00 0.00 C HETATM 162 CD2 CGU A 10 -13.718 -4.343 -0.968 1.00 0.00 C HETATM 163 OE11 CGU A 10 -14.232 -6.087 1.195 1.00 0.00 O HETATM 164 OE12 CGU A 10 -15.738 -4.846 2.152 1.00 0.00 O HETATM 165 OE21 CGU A 10 -14.224 -4.672 -2.026 1.00 0.00 O HETATM 166 OE22 CGU A 10 -12.524 -4.258 -0.736 1.00 0.00 O HETATM 0 HG CGU A 10 -15.655 -3.939 -0.337 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -13.219 -2.732 1.148 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -14.828 -2.580 1.826 1.00 0.00 H new HETATM 0 HA CGU A 10 -14.003 -0.532 0.514 1.00 0.00 H new ATOM 172 N ASN A 11 -14.731 -1.742 -2.333 1.00 0.00 N ATOM 173 CA ASN A 11 -14.260 -1.859 -3.748 1.00 0.00 C ATOM 174 C ASN A 11 -14.459 -0.504 -4.450 1.00 0.00 C ATOM 175 O ASN A 11 -13.671 -0.109 -5.285 1.00 0.00 O ATOM 176 CB ASN A 11 -15.078 -2.949 -4.476 1.00 0.00 C ATOM 177 CG ASN A 11 -14.114 -3.869 -5.233 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.969 -5.035 -4.924 1.00 0.00 O ATOM 179 ND2 ASN A 11 -13.433 -3.378 -6.234 1.00 0.00 N ATOM 0 H ASN A 11 -15.734 -1.879 -2.209 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.205 -2.133 -3.768 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.663 -3.524 -3.758 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.784 -2.491 -5.168 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.785 -3.973 -6.750 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.550 -2.400 -6.499 1.00 0.00 H new ATOM 186 N LEU A 12 -15.527 0.148 -4.066 1.00 0.00 N ATOM 187 CA LEU A 12 -15.914 1.486 -4.620 1.00 0.00 C ATOM 188 C LEU A 12 -14.862 2.542 -4.263 1.00 0.00 C ATOM 189 O LEU A 12 -14.370 3.249 -5.120 1.00 0.00 O ATOM 190 CB LEU A 12 -17.292 1.892 -4.037 1.00 0.00 C ATOM 191 CG LEU A 12 -18.422 1.693 -5.078 1.00 0.00 C ATOM 192 CD1 LEU A 12 -19.785 1.727 -4.353 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.381 2.843 -6.112 1.00 0.00 C ATOM 0 H LEU A 12 -16.174 -0.207 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 12 -15.976 1.421 -5.706 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.504 1.297 -3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.264 2.935 -3.722 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.286 0.737 -5.584 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.587 1.588 -5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -19.823 0.928 -3.612 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.909 2.689 -3.856 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.176 2.703 -6.844 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -18.522 3.796 -5.602 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.416 2.842 -6.619 1.00 0.00 H new ATOM 205 N ARG A 13 -14.560 2.612 -2.993 1.00 0.00 N ATOM 206 CA ARG A 13 -13.546 3.588 -2.487 1.00 0.00 C ATOM 207 C ARG A 13 -12.210 3.204 -3.117 1.00 0.00 C ATOM 208 O ARG A 13 -11.459 4.051 -3.564 1.00 0.00 O ATOM 209 CB ARG A 13 -13.462 3.486 -0.949 1.00 0.00 C ATOM 210 CG ARG A 13 -14.399 4.522 -0.288 1.00 0.00 C ATOM 211 CD ARG A 13 -15.873 4.189 -0.597 1.00 0.00 C ATOM 212 NE ARG A 13 -16.292 4.949 -1.814 1.00 0.00 N ATOM 213 CZ ARG A 13 -17.523 4.902 -2.257 1.00 0.00 C ATOM 214 NH1 ARG A 13 -18.426 4.185 -1.641 1.00 0.00 N ATOM 215 NH2 ARG A 13 -17.814 5.590 -3.325 1.00 0.00 N ATOM 0 H ARG A 13 -14.980 2.025 -2.272 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.812 4.613 -2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -13.738 2.481 -0.629 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.436 3.654 -0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.240 4.530 0.790 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.161 5.521 -0.653 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -15.992 3.118 -0.761 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -16.506 4.454 0.250 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.604 5.516 -2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -18.174 3.655 -0.807 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -19.382 4.156 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.092 6.142 -3.788 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.763 5.576 -3.698 1.00 0.00 H new HETATM 229 N CGU A 14 -11.967 1.918 -3.131 1.00 0.00 N HETATM 230 CA CGU A 14 -10.709 1.393 -3.714 1.00 0.00 C HETATM 231 C CGU A 14 -10.687 1.545 -5.224 1.00 0.00 C HETATM 232 O CGU A 14 -9.637 1.420 -5.821 1.00 0.00 O HETATM 233 CB CGU A 14 -10.603 -0.065 -3.296 1.00 0.00 C HETATM 234 CG CGU A 14 -9.882 -0.159 -1.908 1.00 0.00 C HETATM 235 CD1 CGU A 14 -10.361 0.973 -0.957 1.00 0.00 C HETATM 236 CD2 CGU A 14 -8.369 -0.341 -2.185 1.00 0.00 C HETATM 237 OE11 CGU A 14 -9.600 1.915 -0.791 1.00 0.00 O HETATM 238 OE12 CGU A 14 -11.462 0.840 -0.448 1.00 0.00 O HETATM 239 OE21 CGU A 14 -7.780 0.613 -2.671 1.00 0.00 O HETATM 240 OE22 CGU A 14 -7.888 -1.423 -1.893 1.00 0.00 O HETATM 0 HG CGU A 14 -10.154 -1.034 -1.318 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -11.596 -0.509 -3.233 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -10.048 -0.630 -4.045 1.00 0.00 H new HETATM 0 HA CGU A 14 -9.852 1.959 -3.348 1.00 0.00 H new ATOM 246 N ALA A 15 -11.836 1.808 -5.796 1.00 0.00 N ATOM 247 CA ALA A 15 -11.896 1.978 -7.284 1.00 0.00 C ATOM 248 C ALA A 15 -11.007 3.172 -7.670 1.00 0.00 C ATOM 249 O ALA A 15 -10.346 3.159 -8.690 1.00 0.00 O ATOM 250 CB ALA A 15 -13.347 2.245 -7.716 1.00 0.00 C ATOM 0 H ALA A 15 -12.725 1.912 -5.306 1.00 0.00 H new ATOM 0 HA ALA A 15 -11.544 1.074 -7.782 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.388 2.368 -8.798 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.975 1.403 -7.423 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.709 3.153 -7.234 1.00 0.00 H new ATOM 256 N GLU A 16 -11.032 4.165 -6.816 1.00 0.00 N ATOM 257 CA GLU A 16 -10.232 5.405 -7.024 1.00 0.00 C ATOM 258 C GLU A 16 -8.832 5.224 -6.425 1.00 0.00 C ATOM 259 O GLU A 16 -7.840 5.416 -7.100 1.00 0.00 O ATOM 260 CB GLU A 16 -10.983 6.568 -6.343 1.00 0.00 C ATOM 261 CG GLU A 16 -10.160 7.881 -6.413 1.00 0.00 C ATOM 262 CD GLU A 16 -9.104 7.934 -5.285 1.00 0.00 C ATOM 263 OE1 GLU A 16 -9.522 7.925 -4.138 1.00 0.00 O ATOM 264 OE2 GLU A 16 -7.933 7.979 -5.629 1.00 0.00 O ATOM 0 H GLU A 16 -11.589 4.164 -5.962 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.111 5.620 -8.086 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.949 6.714 -6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.183 6.316 -5.302 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.666 7.954 -7.382 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.828 8.738 -6.331 1.00 0.00 H new ATOM 271 N VAL A 17 -8.814 4.855 -5.167 1.00 0.00 N ATOM 272 CA VAL A 17 -7.544 4.633 -4.413 1.00 0.00 C ATOM 273 C VAL A 17 -6.643 3.589 -5.093 1.00 0.00 C ATOM 274 O VAL A 17 -5.482 3.470 -4.750 1.00 0.00 O ATOM 275 CB VAL A 17 -7.911 4.190 -2.960 1.00 0.00 C ATOM 276 CG1 VAL A 17 -6.642 3.934 -2.110 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.738 5.301 -2.272 1.00 0.00 C ATOM 0 H VAL A 17 -9.657 4.694 -4.616 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.974 5.562 -4.393 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.485 3.266 -3.031 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.933 3.628 -1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.048 3.146 -2.572 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -6.051 4.848 -2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.993 4.990 -1.259 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.152 6.219 -2.233 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.652 5.477 -2.838 1.00 0.00 H new ATOM 287 N LYS A 18 -7.204 2.868 -6.034 1.00 0.00 N ATOM 288 CA LYS A 18 -6.433 1.818 -6.778 1.00 0.00 C ATOM 289 C LYS A 18 -5.116 2.406 -7.312 1.00 0.00 C ATOM 290 O LYS A 18 -4.066 1.814 -7.161 1.00 0.00 O ATOM 291 CB LYS A 18 -7.274 1.298 -7.964 1.00 0.00 C ATOM 292 CG LYS A 18 -6.602 0.034 -8.575 1.00 0.00 C ATOM 293 CD LYS A 18 -6.556 0.129 -10.121 1.00 0.00 C ATOM 294 CE LYS A 18 -5.514 1.174 -10.584 1.00 0.00 C ATOM 295 NZ LYS A 18 -4.159 0.838 -10.062 1.00 0.00 N ATOM 0 H LYS A 18 -8.178 2.963 -6.323 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.210 0.997 -6.096 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.283 1.058 -7.628 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.367 2.074 -8.723 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.591 -0.072 -8.182 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.154 -0.857 -8.277 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.309 -0.846 -10.541 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.541 0.400 -10.501 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.490 1.212 -11.673 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.807 2.165 -10.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.449 1.008 -10.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.947 1.434 -9.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.133 -0.163 -9.782 1.00 0.00 H new ATOM 309 N LYS A 19 -5.234 3.561 -7.918 1.00 0.00 N ATOM 310 CA LYS A 19 -4.044 4.263 -8.492 1.00 0.00 C ATOM 311 C LYS A 19 -3.012 4.568 -7.393 1.00 0.00 C ATOM 312 O LYS A 19 -1.821 4.447 -7.607 1.00 0.00 O ATOM 313 CB LYS A 19 -4.531 5.571 -9.172 1.00 0.00 C ATOM 314 CG LYS A 19 -5.067 6.592 -8.126 1.00 0.00 C ATOM 315 CD LYS A 19 -6.079 7.562 -8.781 1.00 0.00 C ATOM 316 CE LYS A 19 -5.333 8.676 -9.542 1.00 0.00 C ATOM 317 NZ LYS A 19 -4.684 9.613 -8.580 1.00 0.00 N ATOM 0 H LYS A 19 -6.118 4.055 -8.041 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.555 3.625 -9.229 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.710 6.019 -9.732 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.317 5.338 -9.891 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.545 6.061 -7.303 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.236 7.156 -7.702 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.727 7.015 -9.466 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.721 8.000 -8.017 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.580 8.237 -10.197 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.030 9.222 -10.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.499 10.521 -9.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.314 9.767 -7.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.786 9.205 -8.250 1.00 0.00 H new ATOM 331 N ASN A 20 -3.518 4.950 -6.247 1.00 0.00 N ATOM 332 CA ASN A 20 -2.644 5.282 -5.081 1.00 0.00 C ATOM 333 C ASN A 20 -2.027 3.993 -4.514 1.00 0.00 C ATOM 334 O ASN A 20 -0.976 4.023 -3.904 1.00 0.00 O ATOM 335 CB ASN A 20 -3.504 5.984 -4.013 1.00 0.00 C ATOM 336 CG ASN A 20 -2.596 6.757 -3.050 1.00 0.00 C ATOM 337 OD1 ASN A 20 -2.456 7.961 -3.135 1.00 0.00 O ATOM 338 ND2 ASN A 20 -1.960 6.101 -2.118 1.00 0.00 N ATOM 0 H ASN A 20 -4.517 5.047 -6.068 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.834 5.943 -5.389 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.210 6.665 -4.489 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -4.092 5.249 -3.464 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.351 6.599 -1.468 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.072 5.090 -2.039 1.00 0.00 H new ATOM 345 N ALA A 21 -2.716 2.903 -4.744 1.00 0.00 N ATOM 346 CA ALA A 21 -2.255 1.566 -4.261 1.00 0.00 C ATOM 347 C ALA A 21 -1.313 0.928 -5.293 1.00 0.00 C ATOM 348 O ALA A 21 -0.579 0.004 -5.004 1.00 0.00 O ATOM 349 CB ALA A 21 -3.488 0.678 -4.043 1.00 0.00 C ATOM 0 H ALA A 21 -3.597 2.884 -5.257 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.708 1.675 -3.325 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.172 -0.304 -3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.141 1.138 -3.301 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.028 0.568 -4.983 1.00 0.00 H new HETATM 355 N NH2 A 22 -1.302 1.393 -6.513 1.00 0.00 N TER 358 NH2 A 22