USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 hydrogens (39 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 DHA H2 : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 7 DBU H2 : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DBU H : A 7 DBU N : A 6 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 8 DBU H : A 8 DBU N : A 7 DBU C :(H bumps) USER MOD NoAdj-H: A 12 DAL HB1 : A 12 DAL CB : A 16 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DAL H2 : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 12 DAL H : A 12 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 20 DBB HB3 : A 20 DBB CB : A 23 CYS SG :(H bumps) USER MOD NoAdj-H: A 20 DBB H1 : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 20 DBB H : A 20 DBB N : A 19 PHE C :(H bumps) USER MOD NoAdj-H: A 22 DBB HB3 : A 22 DBB CB : A 25 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 DBB H1 : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 22 DBB H : A 22 DBB N : A 21 LEU C :(H bumps) USER MOD NoAdj-H: A 28 DBU H2 : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD NoAdj-H: A 28 DBU H : A 28 DBU N : A 27 PHE C :(H bumps) USER MOD Single : A 1 2OP OHN : rot 180:sc= -0.882 USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0738 (180deg=-0.362) USER MOD Single : A 10 LYS NZ :NH3+ 132:sc= 0.0593 (180deg=-0.414) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.0543 (180deg=-0.341) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0381) USER MOD Single : A 31 LYS NZ :NH3+ -171:sc= 0.971 (180deg=0.74) USER MOD ----------------------------------------------------------------- HETATM 1 C 2OP A 1 -5.890 -21.756 2.086 1.00 10.75 C HETATM 2 O 2OP A 1 -6.106 -20.583 2.397 1.00 10.89 O HETATM 3 CB 2OP A 1 -3.882 -22.968 1.192 1.00 11.39 C HETATM 4 OHN 2OP A 1 -4.592 -20.848 0.288 1.00 11.41 O HETATM 5 CA 2OP A 1 -5.065 -22.074 0.848 1.00 11.16 C HETATM 0 HHN 2OP A 1 -4.057 -21.038 -0.511 1.00 11.41 H new HETATM 0 HB3 2OP A 1 -3.243 -22.463 1.916 1.00 11.39 H new HETATM 0 HB2 2OP A 1 -4.245 -23.903 1.618 1.00 11.39 H new HETATM 0 HB1 2OP A 1 -3.310 -23.179 0.288 1.00 11.39 H new HETATM 0 HA 2OP A 1 -5.691 -22.605 0.131 1.00 11.16 H new ATOM 11 N ALA A 2 -6.347 -22.805 2.765 1.00 10.47 N ATOM 12 CA ALA A 2 -7.083 -22.683 4.026 1.00 10.32 C ATOM 13 C ALA A 2 -8.406 -21.935 3.858 1.00 9.54 C ATOM 14 O ALA A 2 -8.465 -20.708 3.961 1.00 9.39 O ATOM 15 CB ALA A 2 -6.216 -22.023 5.094 1.00 10.73 C ATOM 0 H ALA A 2 -6.218 -23.769 2.457 1.00 10.47 H new ATOM 0 HA ALA A 2 -7.330 -23.693 4.352 1.00 10.32 H new ATOM 0 HB1 ALA A 2 -6.781 -21.942 6.022 1.00 10.73 H new ATOM 0 HB2 ALA A 2 -5.325 -22.627 5.263 1.00 10.73 H new ATOM 0 HB3 ALA A 2 -5.922 -21.028 4.760 1.00 10.73 H new HETATM 21 N DHA A 3 -9.461 -22.686 3.575 1.00 9.30 N HETATM 22 CA DHA A 3 -10.704 -22.121 3.528 1.00 8.83 C HETATM 23 CB DHA A 3 -11.493 -22.190 4.601 1.00 9.43 C HETATM 24 C DHA A 3 -11.210 -21.415 2.274 1.00 7.89 C HETATM 25 O DHA A 3 -11.386 -22.032 1.223 1.00 7.61 O HETATM 0 HB2 DHA A 3 -12.487 -21.743 4.576 1.00 9.43 H new HETATM 0 HB1 DHA A 3 -11.144 -22.693 5.503 1.00 9.43 H new ATOM 29 N ILE A 4 -11.431 -20.114 2.398 1.00 7.68 N ATOM 30 CA ILE A 4 -12.029 -19.322 1.331 1.00 7.07 C ATOM 31 C ILE A 4 -10.984 -18.413 0.681 1.00 6.34 C ATOM 32 O ILE A 4 -10.060 -17.945 1.351 1.00 6.50 O ATOM 33 CB ILE A 4 -13.200 -18.462 1.872 1.00 7.70 C ATOM 34 CG1 ILE A 4 -14.197 -19.339 2.630 1.00 8.23 C ATOM 35 CG2 ILE A 4 -13.904 -17.735 0.731 1.00 8.17 C ATOM 36 CD1 ILE A 4 -15.333 -18.561 3.263 1.00 9.02 C ATOM 0 H ILE A 4 -11.202 -19.579 3.236 1.00 7.68 H new ATOM 0 HA ILE A 4 -12.415 -20.013 0.582 1.00 7.07 H new ATOM 0 HB ILE A 4 -12.792 -17.719 2.557 1.00 7.70 H new ATOM 0 HG12 ILE A 4 -14.612 -20.078 1.945 1.00 8.23 H new ATOM 0 HG13 ILE A 4 -13.666 -19.888 3.408 1.00 8.23 H new ATOM 0 HG21 ILE A 4 -14.723 -17.137 1.131 1.00 8.17 H new ATOM 0 HG22 ILE A 4 -13.194 -17.084 0.222 1.00 8.17 H new ATOM 0 HG23 ILE A 4 -14.299 -18.464 0.024 1.00 8.17 H new ATOM 0 HD11 ILE A 4 -16.000 -19.249 3.783 1.00 9.02 H new ATOM 0 HD12 ILE A 4 -14.929 -17.840 3.974 1.00 9.02 H new ATOM 0 HD13 ILE A 4 -15.889 -18.033 2.488 1.00 9.02 H new ATOM 48 N VAL A 5 -11.125 -18.177 -0.612 1.00 5.86 N ATOM 49 CA VAL A 5 -10.221 -17.283 -1.317 1.00 5.39 C ATOM 50 C VAL A 5 -10.765 -15.853 -1.323 1.00 4.84 C ATOM 51 O VAL A 5 -11.713 -15.528 -2.033 1.00 5.05 O ATOM 52 CB VAL A 5 -9.954 -17.762 -2.771 1.00 5.80 C ATOM 53 CG1 VAL A 5 -9.110 -19.028 -2.766 1.00 6.13 C ATOM 54 CG2 VAL A 5 -11.253 -18.010 -3.527 1.00 6.12 C ATOM 0 H VAL A 5 -11.854 -18.590 -1.194 1.00 5.86 H new ATOM 0 HA VAL A 5 -9.272 -17.296 -0.781 1.00 5.39 H new ATOM 0 HB VAL A 5 -9.411 -16.968 -3.283 1.00 5.80 H new ATOM 0 HG11 VAL A 5 -8.932 -19.351 -3.792 1.00 6.13 H new ATOM 0 HG12 VAL A 5 -8.156 -18.828 -2.278 1.00 6.13 H new ATOM 0 HG13 VAL A 5 -9.636 -19.814 -2.225 1.00 6.13 H new ATOM 0 HG21 VAL A 5 -11.027 -18.344 -4.540 1.00 6.12 H new ATOM 0 HG22 VAL A 5 -11.832 -18.777 -3.013 1.00 6.12 H new ATOM 0 HG23 VAL A 5 -11.831 -17.087 -3.570 1.00 6.12 H new ATOM 64 N LYS A 6 -10.181 -15.008 -0.481 1.00 4.59 N ATOM 65 CA LYS A 6 -10.582 -13.609 -0.404 1.00 4.51 C ATOM 66 C LYS A 6 -9.361 -12.715 -0.288 1.00 4.14 C ATOM 67 O LYS A 6 -8.354 -13.108 0.304 1.00 4.24 O ATOM 68 CB LYS A 6 -11.498 -13.363 0.793 1.00 4.97 C ATOM 69 CG LYS A 6 -12.830 -14.086 0.722 1.00 5.35 C ATOM 70 CD LYS A 6 -13.741 -13.684 1.870 1.00 5.83 C ATOM 71 CE LYS A 6 -15.087 -14.384 1.787 1.00 6.35 C ATOM 72 NZ LYS A 6 -15.775 -14.114 0.494 1.00 7.12 N ATOM 0 H LYS A 6 -9.429 -15.267 0.157 1.00 4.59 H new ATOM 0 HA LYS A 6 -11.125 -13.371 -1.318 1.00 4.51 H new ATOM 0 HB2 LYS A 6 -10.979 -13.671 1.701 1.00 4.97 H new ATOM 0 HB3 LYS A 6 -11.684 -12.292 0.879 1.00 4.97 H new ATOM 0 HG2 LYS A 6 -13.317 -13.862 -0.227 1.00 5.35 H new ATOM 0 HG3 LYS A 6 -12.663 -15.163 0.748 1.00 5.35 H new ATOM 0 HD2 LYS A 6 -13.262 -13.927 2.818 1.00 5.83 H new ATOM 0 HD3 LYS A 6 -13.890 -12.604 1.856 1.00 5.83 H new ATOM 0 HE2 LYS A 6 -14.945 -15.458 1.905 1.00 6.35 H new ATOM 0 HE3 LYS A 6 -15.720 -14.053 2.611 1.00 6.35 H new ATOM 0 HZ1 LYS A 6 -16.776 -14.387 0.570 1.00 7.12 H new ATOM 0 HZ2 LYS A 6 -15.708 -13.101 0.270 1.00 7.12 H new ATOM 0 HZ3 LYS A 6 -15.322 -14.666 -0.262 1.00 7.12 H new HETATM 86 N DBU A 7 -9.453 -11.524 -0.861 1.00 4.16 N HETATM 87 CA DBU A 7 -8.439 -10.609 -0.721 1.00 4.09 C HETATM 88 CB DBU A 7 -8.654 -9.488 -0.024 1.00 4.81 C HETATM 89 CG DBU A 7 -10.003 -9.263 0.582 1.00 5.68 C HETATM 90 C DBU A 7 -7.063 -10.853 -1.335 1.00 3.54 C HETATM 91 O DBU A 7 -6.154 -10.032 -1.191 1.00 3.86 O HETATM 0 HG3 DBU A 7 -10.757 -9.246 -0.205 1.00 5.68 H new HETATM 0 HG2 DBU A 7 -10.227 -10.068 1.282 1.00 5.68 H new HETATM 0 HG1 DBU A 7 -10.010 -8.310 1.112 1.00 5.68 H new HETATM 0 HB DBU A 7 -7.860 -8.751 0.100 1.00 4.81 H new HETATM 97 N DBU A 8 -6.929 -11.979 -2.025 1.00 3.20 N HETATM 98 CA DBU A 8 -5.694 -12.368 -2.466 1.00 3.28 C HETATM 99 CB DBU A 8 -5.316 -12.151 -3.743 1.00 4.07 C HETATM 100 CG DBU A 8 -6.269 -11.470 -4.678 1.00 4.67 C HETATM 101 C DBU A 8 -4.747 -13.069 -1.504 1.00 3.03 C HETATM 102 O DBU A 8 -4.103 -12.430 -0.669 1.00 3.43 O HETATM 0 HG3 DBU A 8 -7.182 -12.060 -4.760 1.00 4.67 H new HETATM 0 HG2 DBU A 8 -6.511 -10.479 -4.293 1.00 4.67 H new HETATM 0 HG1 DBU A 8 -5.808 -11.375 -5.661 1.00 4.67 H new HETATM 0 HB DBU A 8 -4.332 -12.466 -4.090 1.00 4.07 H new ATOM 108 N ILE A 9 -4.691 -14.390 -1.590 1.00 2.97 N ATOM 109 CA ILE A 9 -3.890 -15.176 -0.668 1.00 3.26 C ATOM 110 C ILE A 9 -2.406 -14.982 -0.935 1.00 2.87 C ATOM 111 O ILE A 9 -1.833 -15.591 -1.844 1.00 3.04 O ATOM 112 CB ILE A 9 -4.246 -16.675 -0.734 1.00 4.20 C ATOM 113 CG1 ILE A 9 -5.761 -16.859 -0.574 1.00 4.95 C ATOM 114 CG2 ILE A 9 -3.497 -17.450 0.339 1.00 4.84 C ATOM 115 CD1 ILE A 9 -6.221 -18.292 -0.725 1.00 5.93 C ATOM 0 H ILE A 9 -5.191 -14.939 -2.289 1.00 2.97 H new ATOM 0 HA ILE A 9 -4.118 -14.819 0.336 1.00 3.26 H new ATOM 0 HB ILE A 9 -3.945 -17.066 -1.706 1.00 4.20 H new ATOM 0 HG12 ILE A 9 -6.060 -16.493 0.408 1.00 4.95 H new ATOM 0 HG13 ILE A 9 -6.273 -16.243 -1.314 1.00 4.95 H new ATOM 0 HG21 ILE A 9 -3.761 -18.506 0.277 1.00 4.84 H new ATOM 0 HG22 ILE A 9 -2.424 -17.335 0.188 1.00 4.84 H new ATOM 0 HG23 ILE A 9 -3.769 -17.066 1.322 1.00 4.84 H new ATOM 0 HD11 ILE A 9 -7.303 -18.342 -0.599 1.00 5.93 H new ATOM 0 HD12 ILE A 9 -5.954 -18.657 -1.717 1.00 5.93 H new ATOM 0 HD13 ILE A 9 -5.739 -18.911 0.032 1.00 5.93 H new ATOM 127 N LYS A 10 -1.807 -14.102 -0.150 1.00 3.00 N ATOM 128 CA LYS A 10 -0.395 -13.797 -0.251 1.00 3.16 C ATOM 129 C LYS A 10 0.164 -13.533 1.130 1.00 2.99 C ATOM 130 O LYS A 10 -0.586 -13.456 2.111 1.00 3.33 O ATOM 131 CB LYS A 10 -0.178 -12.562 -1.125 1.00 4.04 C ATOM 132 CG LYS A 10 -0.814 -11.304 -0.553 1.00 4.71 C ATOM 133 CD LYS A 10 -0.393 -10.058 -1.309 1.00 5.57 C ATOM 134 CE LYS A 10 -0.944 -8.804 -0.656 1.00 6.49 C ATOM 135 NZ LYS A 10 -0.430 -8.634 0.729 1.00 7.12 N ATOM 0 H LYS A 10 -2.292 -13.578 0.578 1.00 3.00 H new ATOM 0 HA LYS A 10 0.116 -14.647 -0.703 1.00 3.16 H new ATOM 0 HB2 LYS A 10 0.892 -12.396 -1.249 1.00 4.04 H new ATOM 0 HB3 LYS A 10 -0.589 -12.750 -2.117 1.00 4.04 H new ATOM 0 HG2 LYS A 10 -1.899 -11.399 -0.587 1.00 4.71 H new ATOM 0 HG3 LYS A 10 -0.536 -11.202 0.496 1.00 4.71 H new ATOM 0 HD2 LYS A 10 0.695 -10.003 -1.346 1.00 5.57 H new ATOM 0 HD3 LYS A 10 -0.745 -10.119 -2.339 1.00 5.57 H new ATOM 0 HE2 LYS A 10 -0.674 -7.934 -1.254 1.00 6.49 H new ATOM 0 HE3 LYS A 10 -2.033 -8.852 -0.637 1.00 6.49 H new ATOM 0 HZ1 LYS A 10 -0.092 -7.659 0.856 1.00 7.12 H new ATOM 0 HZ2 LYS A 10 -1.193 -8.827 1.409 1.00 7.12 H new ATOM 0 HZ3 LYS A 10 0.355 -9.297 0.892 1.00 7.12 H new ATOM 149 N ALA A 11 1.470 -13.395 1.210 1.00 3.02 N ATOM 150 CA ALA A 11 2.120 -13.032 2.454 1.00 3.25 C ATOM 151 C ALA A 11 1.882 -11.555 2.757 1.00 2.81 C ATOM 152 O ALA A 11 1.720 -10.747 1.841 1.00 3.21 O ATOM 153 CB ALA A 11 3.608 -13.331 2.383 1.00 4.37 C ATOM 0 H ALA A 11 2.107 -13.529 0.425 1.00 3.02 H new ATOM 0 HA ALA A 11 1.692 -13.627 3.261 1.00 3.25 H new ATOM 0 HB1 ALA A 11 4.080 -13.052 3.325 1.00 4.37 H new ATOM 0 HB2 ALA A 11 3.757 -14.396 2.203 1.00 4.37 H new ATOM 0 HB3 ALA A 11 4.056 -12.760 1.570 1.00 4.37 H new HETATM 159 N DAL A 12 1.835 -11.221 4.042 1.00 2.53 N HETATM 160 CA DAL A 12 1.635 -9.843 4.480 1.00 2.50 C HETATM 161 C DAL A 12 1.600 -9.774 5.999 1.00 2.71 C HETATM 162 O DAL A 12 0.701 -9.168 6.581 1.00 3.27 O HETATM 163 CB DAL A 12 2.751 -8.939 3.930 1.00 2.64 C HETATM 0 HB3 DAL A 12 3.716 -9.291 4.294 1.00 2.64 H new HETATM 0 HB2 DAL A 12 2.741 -8.970 2.840 1.00 2.64 H new HETATM 0 HA DAL A 12 0.680 -9.489 4.092 1.00 2.50 H new ATOM 168 N LYS A 13 2.566 -10.427 6.630 1.00 3.03 N ATOM 169 CA LYS A 13 2.705 -10.385 8.078 1.00 3.96 C ATOM 170 C LYS A 13 4.152 -10.094 8.464 1.00 4.18 C ATOM 171 O LYS A 13 4.435 -9.181 9.239 1.00 4.91 O ATOM 172 CB LYS A 13 2.264 -11.715 8.701 1.00 4.62 C ATOM 173 CG LYS A 13 0.791 -12.034 8.506 1.00 5.29 C ATOM 174 CD LYS A 13 0.414 -13.359 9.149 1.00 5.91 C ATOM 175 CE LYS A 13 1.091 -14.534 8.467 1.00 6.40 C ATOM 176 NZ LYS A 13 0.783 -15.819 9.141 1.00 7.20 N ATOM 0 H LYS A 13 3.269 -10.995 6.158 1.00 3.03 H new ATOM 0 HA LYS A 13 2.066 -9.588 8.457 1.00 3.96 H new ATOM 0 HB2 LYS A 13 2.859 -12.520 8.271 1.00 4.62 H new ATOM 0 HB3 LYS A 13 2.482 -11.693 9.769 1.00 4.62 H new ATOM 0 HG2 LYS A 13 0.186 -11.236 8.935 1.00 5.29 H new ATOM 0 HG3 LYS A 13 0.564 -12.069 7.440 1.00 5.29 H new ATOM 0 HD2 LYS A 13 0.691 -13.343 10.203 1.00 5.91 H new ATOM 0 HD3 LYS A 13 -0.667 -13.488 9.106 1.00 5.91 H new ATOM 0 HE2 LYS A 13 0.770 -14.584 7.427 1.00 6.40 H new ATOM 0 HE3 LYS A 13 2.170 -14.377 8.460 1.00 6.40 H new ATOM 0 HZ1 LYS A 13 1.264 -16.596 8.644 1.00 7.20 H new ATOM 0 HZ2 LYS A 13 1.112 -15.782 10.127 1.00 7.20 H new ATOM 0 HZ3 LYS A 13 -0.244 -15.982 9.125 1.00 7.20 H new ATOM 190 N LYS A 14 5.061 -10.869 7.885 1.00 3.94 N ATOM 191 CA LYS A 14 6.480 -10.746 8.179 1.00 4.48 C ATOM 192 C LYS A 14 7.154 -9.846 7.150 1.00 3.90 C ATOM 193 O LYS A 14 7.122 -10.137 5.949 1.00 3.93 O ATOM 194 CB LYS A 14 7.132 -12.131 8.169 1.00 5.45 C ATOM 195 CG LYS A 14 8.619 -12.119 8.490 1.00 6.19 C ATOM 196 CD LYS A 14 8.887 -11.588 9.890 1.00 7.27 C ATOM 197 CE LYS A 14 10.355 -11.711 10.258 1.00 8.18 C ATOM 198 NZ LYS A 14 10.790 -13.131 10.327 1.00 8.73 N ATOM 0 H LYS A 14 4.836 -11.594 7.204 1.00 3.94 H new ATOM 0 HA LYS A 14 6.600 -10.300 9.166 1.00 4.48 H new ATOM 0 HB2 LYS A 14 6.620 -12.767 8.891 1.00 5.45 H new ATOM 0 HB3 LYS A 14 6.987 -12.582 7.188 1.00 5.45 H new ATOM 0 HG2 LYS A 14 9.019 -13.129 8.401 1.00 6.19 H new ATOM 0 HG3 LYS A 14 9.144 -11.503 7.760 1.00 6.19 H new ATOM 0 HD2 LYS A 14 8.582 -10.543 9.949 1.00 7.27 H new ATOM 0 HD3 LYS A 14 8.282 -12.138 10.611 1.00 7.27 H new ATOM 0 HE2 LYS A 14 10.960 -11.181 9.522 1.00 8.18 H new ATOM 0 HE3 LYS A 14 10.530 -11.230 11.220 1.00 8.18 H new ATOM 0 HZ1 LYS A 14 11.679 -13.196 10.863 1.00 8.73 H new ATOM 0 HZ2 LYS A 14 10.057 -13.696 10.802 1.00 8.73 H new ATOM 0 HZ3 LYS A 14 10.939 -13.496 9.364 1.00 8.73 H new ATOM 212 N LEU A 15 7.744 -8.749 7.636 1.00 3.89 N ATOM 213 CA LEU A 15 8.454 -7.790 6.777 1.00 3.83 C ATOM 214 C LEU A 15 7.517 -7.189 5.737 1.00 3.02 C ATOM 215 O LEU A 15 7.943 -6.786 4.660 1.00 3.44 O ATOM 216 CB LEU A 15 9.653 -8.459 6.100 1.00 4.58 C ATOM 217 CG LEU A 15 10.718 -9.009 7.045 1.00 5.64 C ATOM 218 CD1 LEU A 15 11.818 -9.703 6.267 1.00 6.37 C ATOM 219 CD2 LEU A 15 11.299 -7.896 7.912 1.00 6.32 C ATOM 0 H LEU A 15 7.745 -8.501 8.625 1.00 3.89 H new ATOM 0 HA LEU A 15 8.821 -6.980 7.407 1.00 3.83 H new ATOM 0 HB2 LEU A 15 9.288 -9.276 5.477 1.00 4.58 H new ATOM 0 HB3 LEU A 15 10.122 -7.735 5.433 1.00 4.58 H new ATOM 0 HG LEU A 15 10.244 -9.741 7.699 1.00 5.64 H new ATOM 0 HD11 LEU A 15 12.567 -10.088 6.960 1.00 6.37 H new ATOM 0 HD12 LEU A 15 11.394 -10.529 5.696 1.00 6.37 H new ATOM 0 HD13 LEU A 15 12.285 -8.992 5.585 1.00 6.37 H new ATOM 0 HD21 LEU A 15 12.056 -8.311 8.578 1.00 6.32 H new ATOM 0 HD22 LEU A 15 11.753 -7.137 7.274 1.00 6.32 H new ATOM 0 HD23 LEU A 15 10.504 -7.443 8.504 1.00 6.32 H new ATOM 231 N CYS A 16 6.243 -7.113 6.091 1.00 2.39 N ATOM 232 CA CYS A 16 5.227 -6.618 5.177 1.00 2.19 C ATOM 233 C CYS A 16 5.335 -5.106 5.037 1.00 2.67 C ATOM 234 O CYS A 16 5.564 -4.400 6.023 1.00 3.24 O ATOM 235 CB CYS A 16 3.838 -7.001 5.693 1.00 2.35 C ATOM 236 SG CYS A 16 2.603 -7.204 4.403 1.00 2.48 S ATOM 0 H CYS A 16 5.888 -7.389 7.007 1.00 2.39 H new ATOM 0 HA CYS A 16 5.381 -7.069 4.197 1.00 2.19 H new ATOM 0 HB2 CYS A 16 3.916 -7.931 6.256 1.00 2.35 H new ATOM 0 HB3 CYS A 16 3.497 -6.235 6.389 1.00 2.35 H new ATOM 241 N ARG A 17 5.175 -4.610 3.817 1.00 3.07 N ATOM 242 CA ARG A 17 5.263 -3.178 3.567 1.00 3.96 C ATOM 243 C ARG A 17 3.886 -2.546 3.628 1.00 4.14 C ATOM 244 O ARG A 17 3.713 -1.355 3.357 1.00 4.92 O ATOM 245 CB ARG A 17 5.917 -2.915 2.205 1.00 4.72 C ATOM 246 CG ARG A 17 7.325 -3.481 2.093 1.00 4.91 C ATOM 247 CD ARG A 17 8.290 -2.767 3.025 1.00 5.64 C ATOM 248 NE ARG A 17 9.544 -3.498 3.191 1.00 6.08 N ATOM 249 CZ ARG A 17 10.741 -3.022 2.860 1.00 6.71 C ATOM 250 NH1 ARG A 17 10.864 -1.827 2.296 1.00 6.95 N ATOM 251 NH2 ARG A 17 11.825 -3.742 3.104 1.00 7.35 N ATOM 0 H ARG A 17 4.985 -5.175 2.989 1.00 3.07 H new ATOM 0 HA ARG A 17 5.883 -2.726 4.341 1.00 3.96 H new ATOM 0 HB2 ARG A 17 5.295 -3.349 1.422 1.00 4.72 H new ATOM 0 HB3 ARG A 17 5.950 -1.840 2.027 1.00 4.72 H new ATOM 0 HG2 ARG A 17 7.310 -4.545 2.329 1.00 4.91 H new ATOM 0 HG3 ARG A 17 7.675 -3.388 1.065 1.00 4.91 H new ATOM 0 HD2 ARG A 17 8.501 -1.772 2.633 1.00 5.64 H new ATOM 0 HD3 ARG A 17 7.819 -2.633 3.999 1.00 5.64 H new ATOM 0 HE ARG A 17 9.498 -4.437 3.587 1.00 6.08 H new ATOM 0 HH11 ARG A 17 10.035 -1.262 2.112 1.00 6.95 H new ATOM 0 HH12 ARG A 17 11.788 -1.473 2.047 1.00 6.95 H new ATOM 0 HH21 ARG A 17 11.740 -4.658 3.544 1.00 7.35 H new ATOM 0 HH22 ARG A 17 12.745 -3.381 2.852 1.00 7.35 H new ATOM 265 N GLY A 18 2.914 -3.363 3.991 1.00 3.74 N ATOM 266 CA GLY A 18 1.545 -2.909 4.114 1.00 4.13 C ATOM 267 C GLY A 18 0.920 -2.552 2.782 1.00 3.47 C ATOM 268 O GLY A 18 -0.079 -1.835 2.729 1.00 3.77 O ATOM 0 H GLY A 18 3.051 -4.350 4.207 1.00 3.74 H new ATOM 0 HA2 GLY A 18 0.951 -3.688 4.591 1.00 4.13 H new ATOM 0 HA3 GLY A 18 1.514 -2.038 4.769 1.00 4.13 H new ATOM 272 N PHE A 19 1.501 -3.053 1.701 1.00 2.98 N ATOM 273 CA PHE A 19 1.006 -2.748 0.374 1.00 2.82 C ATOM 274 C PHE A 19 0.248 -3.941 -0.180 1.00 2.44 C ATOM 275 O PHE A 19 0.746 -5.067 -0.161 1.00 2.82 O ATOM 276 CB PHE A 19 2.155 -2.364 -0.556 1.00 3.43 C ATOM 277 CG PHE A 19 1.690 -1.813 -1.870 1.00 4.00 C ATOM 278 CD1 PHE A 19 1.246 -0.505 -1.966 1.00 4.44 C ATOM 279 CD2 PHE A 19 1.692 -2.601 -3.009 1.00 4.57 C ATOM 280 CE1 PHE A 19 0.813 0.008 -3.175 1.00 5.34 C ATOM 281 CE2 PHE A 19 1.260 -2.094 -4.223 1.00 5.44 C ATOM 282 CZ PHE A 19 0.820 -0.788 -4.302 1.00 5.79 C ATOM 0 H PHE A 19 2.313 -3.670 1.720 1.00 2.98 H new ATOM 0 HA PHE A 19 0.327 -1.898 0.440 1.00 2.82 H new ATOM 0 HB2 PHE A 19 2.783 -1.624 -0.061 1.00 3.43 H new ATOM 0 HB3 PHE A 19 2.777 -3.241 -0.736 1.00 3.43 H new ATOM 0 HD1 PHE A 19 1.238 0.122 -1.087 1.00 4.44 H new ATOM 0 HD2 PHE A 19 2.035 -3.623 -2.950 1.00 4.57 H new ATOM 0 HE1 PHE A 19 0.470 1.030 -3.237 1.00 5.34 H new ATOM 0 HE2 PHE A 19 1.267 -2.718 -5.105 1.00 5.44 H new ATOM 0 HZ PHE A 19 0.481 -0.389 -5.247 1.00 5.79 H new HETATM 292 N DBB A 20 -0.957 -3.686 -0.659 1.00 2.27 N HETATM 293 CA DBB A 20 -1.816 -4.736 -1.178 1.00 2.37 C HETATM 294 C DBB A 20 -2.768 -5.198 -0.079 1.00 2.35 C HETATM 295 O DBB A 20 -3.335 -6.293 -0.129 1.00 2.88 O HETATM 296 CB DBB A 20 -2.600 -4.241 -2.417 1.00 2.76 C HETATM 297 CG DBB A 20 -1.868 -4.715 -3.669 1.00 3.68 C HETATM 0 HG3 DBB A 20 -0.858 -4.304 -3.678 1.00 3.68 H new HETATM 0 HG2 DBB A 20 -1.817 -5.804 -3.670 1.00 3.68 H new HETATM 0 HG1 DBB A 20 -2.405 -4.376 -4.555 1.00 3.68 H new HETATM 0 HB2 DBB A 20 -2.674 -3.154 -2.410 1.00 2.76 H new HETATM 0 HA DBB A 20 -1.202 -5.579 -1.494 1.00 2.37 H new ATOM 304 N LEU A 21 -2.905 -4.360 0.933 1.00 2.48 N ATOM 305 CA LEU A 21 -3.764 -4.658 2.071 1.00 3.21 C ATOM 306 C LEU A 21 -5.087 -3.925 1.917 1.00 3.29 C ATOM 307 O LEU A 21 -5.151 -2.705 2.071 1.00 3.73 O ATOM 308 CB LEU A 21 -3.080 -4.258 3.383 1.00 4.09 C ATOM 309 CG LEU A 21 -3.883 -4.555 4.650 1.00 5.07 C ATOM 310 CD1 LEU A 21 -4.119 -6.051 4.807 1.00 5.72 C ATOM 311 CD2 LEU A 21 -3.169 -3.996 5.870 1.00 5.81 C ATOM 0 H LEU A 21 -2.429 -3.460 0.992 1.00 2.48 H new ATOM 0 HA LEU A 21 -3.952 -5.731 2.101 1.00 3.21 H new ATOM 0 HB2 LEU A 21 -2.123 -4.776 3.448 1.00 4.09 H new ATOM 0 HB3 LEU A 21 -2.863 -3.190 3.351 1.00 4.09 H new ATOM 0 HG LEU A 21 -4.854 -4.069 4.561 1.00 5.07 H new ATOM 0 HD11 LEU A 21 -4.692 -6.236 5.716 1.00 5.72 H new ATOM 0 HD12 LEU A 21 -4.674 -6.424 3.946 1.00 5.72 H new ATOM 0 HD13 LEU A 21 -3.160 -6.566 4.872 1.00 5.72 H new ATOM 0 HD21 LEU A 21 -3.752 -4.215 6.765 1.00 5.81 H new ATOM 0 HD22 LEU A 21 -2.184 -4.455 5.957 1.00 5.81 H new ATOM 0 HD23 LEU A 21 -3.058 -2.917 5.764 1.00 5.81 H new HETATM 323 N DBB A 22 -6.127 -4.670 1.591 1.00 3.32 N HETATM 324 CA DBB A 22 -7.442 -4.091 1.371 1.00 3.70 C HETATM 325 C DBB A 22 -7.437 -3.258 0.093 1.00 3.47 C HETATM 326 O DBB A 22 -8.083 -2.212 0.012 1.00 4.09 O HETATM 327 CB DBB A 22 -8.516 -5.188 1.252 1.00 4.22 C HETATM 328 CG DBB A 22 -8.631 -5.906 2.591 1.00 5.08 C HETATM 0 HG3 DBB A 22 -7.671 -6.354 2.847 1.00 5.08 H new HETATM 0 HG2 DBB A 22 -8.916 -5.192 3.364 1.00 5.08 H new HETATM 0 HG1 DBB A 22 -9.389 -6.686 2.521 1.00 5.08 H new HETATM 0 HB2 DBB A 22 -8.249 -5.894 0.466 1.00 4.22 H new HETATM 0 HA DBB A 22 -7.678 -3.458 2.227 1.00 3.70 H new ATOM 335 N CYS A 23 -6.672 -3.718 -0.872 1.00 3.04 N ATOM 336 CA CYS A 23 -6.632 -3.099 -2.178 1.00 3.51 C ATOM 337 C CYS A 23 -7.558 -3.852 -3.113 1.00 4.08 C ATOM 338 O CYS A 23 -8.265 -3.258 -3.932 1.00 4.80 O ATOM 339 CB CYS A 23 -5.203 -3.110 -2.705 1.00 3.47 C ATOM 340 SG CYS A 23 -4.360 -4.683 -2.446 1.00 3.21 S ATOM 0 H CYS A 23 -6.062 -4.529 -0.774 1.00 3.04 H new ATOM 0 HA CYS A 23 -6.965 -2.063 -2.112 1.00 3.51 H new ATOM 0 HB2 CYS A 23 -5.214 -2.883 -3.771 1.00 3.47 H new ATOM 0 HB3 CYS A 23 -4.637 -2.317 -2.216 1.00 3.47 H new ATOM 345 N GLY A 24 -7.555 -5.169 -2.973 1.00 4.12 N ATOM 346 CA GLY A 24 -8.446 -6.005 -3.750 1.00 5.01 C ATOM 347 C GLY A 24 -9.588 -6.548 -2.914 1.00 5.20 C ATOM 348 O GLY A 24 -9.851 -7.746 -2.920 1.00 5.95 O ATOM 0 H GLY A 24 -6.947 -5.677 -2.330 1.00 4.12 H new ATOM 0 HA2 GLY A 24 -8.849 -5.429 -4.583 1.00 5.01 H new ATOM 0 HA3 GLY A 24 -7.883 -6.835 -4.178 1.00 5.01 H new ATOM 352 N CYS A 25 -10.259 -5.665 -2.185 1.00 4.80 N ATOM 353 CA CYS A 25 -11.393 -6.057 -1.363 1.00 5.27 C ATOM 354 C CYS A 25 -12.574 -5.123 -1.599 1.00 5.75 C ATOM 355 O CYS A 25 -12.421 -4.078 -2.232 1.00 5.70 O ATOM 356 CB CYS A 25 -11.000 -6.062 0.111 1.00 5.09 C ATOM 357 SG CYS A 25 -10.125 -4.582 0.647 1.00 4.54 S ATOM 0 H CYS A 25 -10.035 -4.671 -2.147 1.00 4.80 H new ATOM 0 HA CYS A 25 -11.694 -7.066 -1.646 1.00 5.27 H new ATOM 0 HB2 CYS A 25 -11.900 -6.177 0.715 1.00 5.09 H new ATOM 0 HB3 CYS A 25 -10.372 -6.932 0.305 1.00 5.09 H new ATOM 362 N HIS A 26 -13.742 -5.503 -1.069 1.00 6.47 N ATOM 363 CA HIS A 26 -14.984 -4.762 -1.300 1.00 7.10 C ATOM 364 C HIS A 26 -15.329 -4.743 -2.777 1.00 7.73 C ATOM 365 O HIS A 26 -15.164 -3.722 -3.455 1.00 8.28 O ATOM 366 CB HIS A 26 -14.903 -3.331 -0.747 1.00 7.46 C ATOM 367 CG HIS A 26 -14.853 -3.263 0.743 1.00 7.74 C ATOM 368 ND1 HIS A 26 -15.941 -2.914 1.512 1.00 8.20 N ATOM 369 CD2 HIS A 26 -13.842 -3.495 1.609 1.00 7.97 C ATOM 370 CE1 HIS A 26 -15.604 -2.934 2.781 1.00 8.66 C ATOM 371 NE2 HIS A 26 -14.337 -3.285 2.876 1.00 8.54 N ATOM 0 H HIS A 26 -13.852 -6.324 -0.474 1.00 6.47 H new ATOM 0 HA HIS A 26 -15.779 -5.279 -0.762 1.00 7.10 H new ATOM 0 HB2 HIS A 26 -14.017 -2.844 -1.154 1.00 7.46 H new ATOM 0 HB3 HIS A 26 -15.767 -2.766 -1.098 1.00 7.46 H new ATOM 0 HD2 HIS A 26 -12.835 -3.790 1.355 1.00 7.97 H new ATOM 0 HE1 HIS A 26 -16.257 -2.701 3.609 1.00 8.66 H new ATOM 0 HE2 HIS A 26 -13.811 -3.384 3.744 1.00 8.54 H new ATOM 380 N PHE A 27 -15.794 -5.896 -3.265 1.00 7.89 N ATOM 381 CA PHE A 27 -16.085 -6.108 -4.688 1.00 8.71 C ATOM 382 C PHE A 27 -14.791 -6.204 -5.485 1.00 9.22 C ATOM 383 O PHE A 27 -13.748 -5.686 -5.077 1.00 9.22 O ATOM 384 CB PHE A 27 -17.014 -5.023 -5.244 1.00 8.94 C ATOM 385 CG PHE A 27 -18.390 -5.053 -4.633 1.00 9.29 C ATOM 386 CD1 PHE A 27 -19.357 -5.913 -5.130 1.00 9.55 C ATOM 387 CD2 PHE A 27 -18.716 -4.227 -3.569 1.00 9.62 C ATOM 388 CE1 PHE A 27 -20.622 -5.951 -4.573 1.00 10.15 C ATOM 389 CE2 PHE A 27 -19.979 -4.259 -3.010 1.00 10.22 C ATOM 390 CZ PHE A 27 -20.934 -5.123 -3.515 1.00 10.49 C ATOM 0 H PHE A 27 -15.980 -6.713 -2.683 1.00 7.89 H new ATOM 0 HA PHE A 27 -16.615 -7.055 -4.788 1.00 8.71 H new ATOM 0 HB2 PHE A 27 -16.566 -4.045 -5.068 1.00 8.94 H new ATOM 0 HB3 PHE A 27 -17.100 -5.145 -6.324 1.00 8.94 H new ATOM 0 HD1 PHE A 27 -19.120 -6.560 -5.961 1.00 9.55 H new ATOM 0 HD2 PHE A 27 -17.974 -3.550 -3.172 1.00 9.62 H new ATOM 0 HE1 PHE A 27 -21.365 -6.629 -4.966 1.00 10.15 H new ATOM 0 HE2 PHE A 27 -20.220 -3.611 -2.180 1.00 10.22 H new ATOM 0 HZ PHE A 27 -21.923 -5.149 -3.081 1.00 10.49 H new HETATM 400 N DBU A 28 -14.865 -6.865 -6.629 1.00 9.89 N HETATM 401 CA DBU A 28 -13.715 -7.164 -7.313 1.00 10.57 C HETATM 402 CB DBU A 28 -13.271 -6.365 -8.304 1.00 10.98 C HETATM 403 CG DBU A 28 -14.048 -5.131 -8.646 1.00 10.75 C HETATM 404 C DBU A 28 -12.941 -8.425 -6.959 1.00 11.11 C HETATM 405 O DBU A 28 -11.755 -8.378 -6.632 1.00 11.49 O HETATM 0 HG3 DBU A 28 -15.057 -5.409 -8.951 1.00 10.75 H new HETATM 0 HG2 DBU A 28 -14.100 -4.480 -7.773 1.00 10.75 H new HETATM 0 HG1 DBU A 28 -13.554 -4.605 -9.463 1.00 10.75 H new HETATM 0 HB DBU A 28 -12.360 -6.613 -8.848 1.00 10.98 H new ATOM 411 N GLY A 29 -13.631 -9.555 -7.024 1.00 11.33 N ATOM 412 CA GLY A 29 -13.040 -10.815 -6.632 1.00 12.06 C ATOM 413 C GLY A 29 -12.140 -11.384 -7.702 1.00 12.60 C ATOM 414 O GLY A 29 -11.202 -12.125 -7.410 1.00 12.81 O ATOM 0 H GLY A 29 -14.597 -9.619 -7.344 1.00 11.33 H new ATOM 0 HA2 GLY A 29 -12.467 -10.675 -5.715 1.00 12.06 H new ATOM 0 HA3 GLY A 29 -13.831 -11.530 -6.408 1.00 12.06 H new ATOM 418 N LYS A 30 -12.428 -11.044 -8.952 1.00 13.01 N ATOM 419 CA LYS A 30 -11.610 -11.493 -10.064 1.00 13.70 C ATOM 420 C LYS A 30 -11.466 -10.387 -11.094 1.00 14.21 C ATOM 421 O LYS A 30 -12.402 -9.620 -11.343 1.00 14.40 O ATOM 422 CB LYS A 30 -12.178 -12.771 -10.708 1.00 14.03 C ATOM 423 CG LYS A 30 -13.446 -12.583 -11.535 1.00 14.67 C ATOM 424 CD LYS A 30 -14.668 -12.297 -10.673 1.00 14.85 C ATOM 425 CE LYS A 30 -15.950 -12.402 -11.488 1.00 15.39 C ATOM 426 NZ LYS A 30 -15.959 -11.480 -12.656 1.00 15.72 N ATOM 0 H LYS A 30 -13.221 -10.460 -9.218 1.00 13.01 H new ATOM 0 HA LYS A 30 -10.622 -11.738 -9.674 1.00 13.70 H new ATOM 0 HB2 LYS A 30 -11.410 -13.207 -11.347 1.00 14.03 H new ATOM 0 HB3 LYS A 30 -12.384 -13.494 -9.919 1.00 14.03 H new ATOM 0 HG2 LYS A 30 -13.300 -11.761 -12.236 1.00 14.67 H new ATOM 0 HG3 LYS A 30 -13.626 -13.480 -12.128 1.00 14.67 H new ATOM 0 HD2 LYS A 30 -14.703 -13.001 -9.842 1.00 14.85 H new ATOM 0 HD3 LYS A 30 -14.588 -11.299 -10.242 1.00 14.85 H new ATOM 0 HE2 LYS A 30 -16.072 -13.427 -11.837 1.00 15.39 H new ATOM 0 HE3 LYS A 30 -16.803 -12.180 -10.847 1.00 15.39 H new ATOM 0 HZ1 LYS A 30 -16.890 -11.515 -13.119 1.00 15.72 H new ATOM 0 HZ2 LYS A 30 -15.768 -10.510 -12.334 1.00 15.72 H new ATOM 0 HZ3 LYS A 30 -15.225 -11.770 -13.333 1.00 15.72 H new ATOM 440 N LYS A 31 -10.282 -10.301 -11.679 1.00 14.58 N ATOM 441 CA LYS A 31 -9.975 -9.280 -12.664 1.00 15.24 C ATOM 442 C LYS A 31 -8.837 -9.751 -13.563 1.00 15.53 C ATOM 443 O LYS A 31 -7.676 -9.338 -13.344 1.00 15.77 O ATOM 444 CB LYS A 31 -9.608 -7.961 -11.966 1.00 15.70 C ATOM 445 CG LYS A 31 -8.578 -8.115 -10.849 1.00 16.08 C ATOM 446 CD LYS A 31 -7.958 -6.780 -10.471 1.00 16.54 C ATOM 447 CE LYS A 31 -7.277 -6.125 -11.663 1.00 17.12 C ATOM 448 NZ LYS A 31 -6.290 -7.034 -12.309 1.00 17.62 N ATOM 449 OXT LYS A 31 -9.106 -10.562 -14.475 1.00 15.66 O ATOM 0 H LYS A 31 -9.509 -10.937 -11.484 1.00 14.58 H new ATOM 0 HA LYS A 31 -10.855 -9.105 -13.282 1.00 15.24 H new ATOM 0 HB2 LYS A 31 -9.221 -7.264 -12.709 1.00 15.70 H new ATOM 0 HB3 LYS A 31 -10.513 -7.516 -11.553 1.00 15.70 H new ATOM 0 HG2 LYS A 31 -9.054 -8.557 -9.973 1.00 16.08 H new ATOM 0 HG3 LYS A 31 -7.795 -8.803 -11.168 1.00 16.08 H new ATOM 0 HD2 LYS A 31 -8.730 -6.116 -10.082 1.00 16.54 H new ATOM 0 HD3 LYS A 31 -7.232 -6.928 -9.672 1.00 16.54 H new ATOM 0 HE2 LYS A 31 -8.030 -5.829 -12.393 1.00 17.12 H new ATOM 0 HE3 LYS A 31 -6.773 -5.215 -11.338 1.00 17.12 H new ATOM 0 HZ1 LYS A 31 -5.741 -6.504 -13.016 1.00 17.62 H new ATOM 0 HZ2 LYS A 31 -5.647 -7.417 -11.587 1.00 17.62 H new ATOM 0 HZ3 LYS A 31 -6.792 -7.816 -12.776 1.00 17.62 H new TER 463 LYS A 31