USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 210 hydrogens (83 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 1 ASN H2 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD NoAdj-H: A 1 ASN H3 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD NoAdj-H: A 12 DAS HD2 : A 12 DAS OD2 : A 12 DAS CG :(short bond) USER MOD NoAdj-H: A 12 DAS H2 : A 12 DAS N : A 11 LEU C :(H bumps) USER MOD NoAdj-H: A 12 DAS H : A 12 DAS N : A 11 LEU C :(H bumps) USER MOD NoAdj-H: A 15 DPR H : A 15 DPR N : A 14 ARG C :(H bumps) USER MOD NoAdj-H: A 16 DGL HE2 : A 16 DGL OE2 : A 16 DGL CD :(short bond) USER MOD NoAdj-H: A 16 DGL H2 : A 16 DGL N : A 15 DPR C :(H bumps) USER MOD NoAdj-H: A 16 DGL H : A 16 DGL N : A 15 DPR C :(H bumps) USER MOD NoAdj-H: A 17 DAL H2 : A 17 DAL N : A 16 DGL C :(H bumps) USER MOD NoAdj-H: A 18 DGL HE2 : A 18 DGL OE2 : A 18 DGL CD :(short bond) USER MOD NoAdj-H: A 18 DGL H2 : A 18 DGL N : A 17 DAL C :(H bumps) USER MOD NoAdj-H: A 18 DGL H : A 18 DGL N : A 17 DAL C :(H bumps) USER MOD NoAdj-H: A 19 DAR H2 : A 19 DAR N : A 18 DGL C :(H bumps) USER MOD NoAdj-H: A 20 DLY H2 : A 20 DLY N : A 19 DAR C :(H bumps) USER MOD NoAdj-H: A 20 DLY H : A 20 DLY N : A 19 DAR C :(H bumps) USER MOD NoAdj-H: A 21 DCY H2 : A 21 DCY N : A 20 DLY C :(H bumps) USER MOD NoAdj-H: A 21 DCY H : A 21 DCY N : A 20 DLY C :(H bumps) USER MOD NoAdj-H: A 22 DAR H2 : A 22 DAR N : A 21 DCY C :(H bumps) USER MOD NoAdj-H: A 23 DGL H2 : A 23 DGL N : A 22 DAR C :(H bumps) USER MOD NoAdj-H: A 23 DGL H : A 23 DGL N : A 22 DAR C :(H bumps) USER MOD NoAdj-H: A 24 DGL HE2 : A 24 DGL OE2 : A 24 DGL CD :(short bond) USER MOD NoAdj-H: A 24 DGL H2 : A 24 DGL N : A 23 DGL C :(H bumps) USER MOD NoAdj-H: A 24 DGL H : A 24 DGL N : A 23 DGL C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.923 K(o=-0.92,f=-5.2!) USER MOD Single : A 1 ASN N :NH3+ -140:sc= 0 (180deg=-0.34) USER MOD Single : A 5 GLN : amide:sc= -0.868 K(o=-0.87,f=-0.099) USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= 1.11 (180deg=0.948) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= -0.0239 (180deg=-0.174) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 DGL OE2 : rot 165:sc= 0 USER MOD Single : A 25 SER OG : rot 73:sc= 0.382 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.479 8.815 1.188 1.00 0.00 N ATOM 2 CA ASN A 1 -3.408 8.709 0.062 1.00 0.00 C ATOM 3 C ASN A 1 -4.338 7.504 0.193 1.00 0.00 C ATOM 4 O ASN A 1 -3.879 6.344 0.202 1.00 0.00 O ATOM 5 CB ASN A 1 -2.650 8.641 -1.262 1.00 0.00 C ATOM 6 CG ASN A 1 -1.872 9.895 -1.586 1.00 0.00 C ATOM 7 OD1 ASN A 1 -0.694 10.023 -1.238 1.00 0.00 O ATOM 8 ND2 ASN A 1 -2.502 10.816 -2.264 1.00 0.00 N ATOM 0 H1 ASN A 1 -2.377 9.813 1.461 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.025 9.608 0.076 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -1.962 7.796 -1.233 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.360 8.447 -2.066 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -2.021 11.677 -2.524 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.475 10.675 -2.534 1.00 0.00 H new ATOM 15 N PRO A 2 -5.663 7.761 0.256 1.00 0.00 N ATOM 16 CA PRO A 2 -6.680 6.731 0.504 1.00 0.00 C ATOM 17 C PRO A 2 -6.656 5.574 -0.493 1.00 0.00 C ATOM 18 O PRO A 2 -6.678 4.425 -0.094 1.00 0.00 O ATOM 19 CB PRO A 2 -8.017 7.486 0.433 1.00 0.00 C ATOM 20 CG PRO A 2 -7.706 8.770 -0.256 1.00 0.00 C ATOM 21 CD PRO A 2 -6.283 9.094 0.084 1.00 0.00 C ATOM 0 HA PRO A 2 -6.501 6.249 1.465 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.763 6.914 -0.119 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.423 7.662 1.429 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.836 8.675 -1.334 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.376 9.563 0.077 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.799 9.663 -0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.212 9.691 0.993 1.00 0.00 H new ATOM 29 N GLU A 3 -6.552 5.868 -1.779 1.00 0.00 N ATOM 30 CA GLU A 3 -6.592 4.821 -2.784 1.00 0.00 C ATOM 31 C GLU A 3 -5.273 4.073 -2.900 1.00 0.00 C ATOM 32 O GLU A 3 -5.204 2.985 -3.483 1.00 0.00 O ATOM 33 CB GLU A 3 -7.097 5.325 -4.124 1.00 0.00 C ATOM 34 CG GLU A 3 -8.523 5.856 -4.058 1.00 0.00 C ATOM 35 CD GLU A 3 -9.491 4.849 -3.463 1.00 0.00 C ATOM 36 OE1 GLU A 3 -9.850 3.865 -4.144 1.00 0.00 O ATOM 37 OE2 GLU A 3 -9.937 5.031 -2.310 1.00 0.00 O ATOM 0 H GLU A 3 -6.440 6.812 -2.148 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.323 4.091 -2.437 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.437 6.115 -4.482 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.049 4.516 -4.852 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.540 6.768 -3.462 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.854 6.125 -5.061 1.00 0.00 H new ATOM 44 N LEU A 4 -4.231 4.643 -2.349 1.00 0.00 N ATOM 45 CA LEU A 4 -2.975 3.932 -2.238 1.00 0.00 C ATOM 46 C LEU A 4 -3.109 2.915 -1.134 1.00 0.00 C ATOM 47 O LEU A 4 -2.812 1.737 -1.315 1.00 0.00 O ATOM 48 CB LEU A 4 -1.785 4.874 -1.974 1.00 0.00 C ATOM 49 CG LEU A 4 -1.096 5.500 -3.204 1.00 0.00 C ATOM 50 CD1 LEU A 4 -2.038 6.372 -4.008 1.00 0.00 C ATOM 51 CD2 LEU A 4 0.128 6.288 -2.778 1.00 0.00 C ATOM 0 H LEU A 4 -4.223 5.591 -1.972 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.764 3.441 -3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.131 5.684 -1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.034 4.320 -1.411 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.786 4.682 -3.854 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.507 6.790 -4.863 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.877 5.772 -4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.409 7.182 -3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.604 6.724 -3.656 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.171 7.083 -2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.832 5.624 -2.276 1.00 0.00 H new ATOM 63 N GLN A 5 -3.646 3.370 -0.016 1.00 0.00 N ATOM 64 CA GLN A 5 -3.867 2.522 1.144 1.00 0.00 C ATOM 65 C GLN A 5 -4.965 1.490 0.854 1.00 0.00 C ATOM 66 O GLN A 5 -4.980 0.407 1.438 1.00 0.00 O ATOM 67 CB GLN A 5 -4.227 3.377 2.358 1.00 0.00 C ATOM 68 CG GLN A 5 -3.165 4.421 2.693 1.00 0.00 C ATOM 69 CD GLN A 5 -3.515 5.296 3.885 1.00 0.00 C ATOM 70 OE1 GLN A 5 -2.632 5.771 4.594 1.00 0.00 O ATOM 71 NE2 GLN A 5 -4.781 5.513 4.118 1.00 0.00 N ATOM 0 H GLN A 5 -3.941 4.338 0.114 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.947 1.981 1.365 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.176 3.880 2.172 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.374 2.728 3.221 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.221 3.914 2.892 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.007 5.057 1.822 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.489 5.103 3.509 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.062 6.092 4.909 1.00 0.00 H new ATOM 80 N ARG A 6 -5.863 1.835 -0.063 1.00 0.00 N ATOM 81 CA ARG A 6 -6.939 0.962 -0.519 1.00 0.00 C ATOM 82 C ARG A 6 -6.345 -0.288 -1.144 1.00 0.00 C ATOM 83 O ARG A 6 -6.786 -1.411 -0.879 1.00 0.00 O ATOM 84 CB ARG A 6 -7.760 1.678 -1.582 1.00 0.00 C ATOM 85 CG ARG A 6 -9.084 1.026 -1.896 1.00 0.00 C ATOM 86 CD ARG A 6 -10.071 1.313 -0.794 1.00 0.00 C ATOM 87 NE ARG A 6 -10.315 2.758 -0.689 1.00 0.00 N ATOM 88 CZ ARG A 6 -10.907 3.380 0.322 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.364 2.699 1.366 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.046 4.696 0.270 1.00 0.00 N ATOM 0 H ARG A 6 -5.863 2.747 -0.519 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.568 0.700 0.332 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.942 2.701 -1.254 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.172 1.737 -2.498 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.467 1.400 -2.846 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.952 -0.050 -2.007 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.008 0.793 -0.992 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.689 0.932 0.153 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.999 3.337 -1.467 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.262 1.685 1.398 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.817 3.190 2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.700 5.214 -0.538 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.499 5.192 1.038 1.00 0.00 H new ATOM 104 N LYS A 7 -5.321 -0.088 -1.957 1.00 0.00 N ATOM 105 CA LYS A 7 -4.647 -1.185 -2.620 1.00 0.00 C ATOM 106 C LYS A 7 -3.907 -2.031 -1.616 1.00 0.00 C ATOM 107 O LYS A 7 -3.802 -3.239 -1.773 1.00 0.00 O ATOM 108 CB LYS A 7 -3.731 -0.689 -3.749 1.00 0.00 C ATOM 109 CG LYS A 7 -4.492 -0.068 -4.917 1.00 0.00 C ATOM 110 CD LYS A 7 -5.410 -1.097 -5.562 1.00 0.00 C ATOM 111 CE LYS A 7 -6.289 -0.507 -6.643 1.00 0.00 C ATOM 112 NZ LYS A 7 -7.275 -1.502 -7.105 1.00 0.00 N ATOM 0 H LYS A 7 -4.938 0.832 -2.173 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.401 -1.815 -3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.035 0.047 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.134 -1.524 -4.116 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.078 0.782 -4.566 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.788 0.314 -5.656 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.806 -1.898 -5.989 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.040 -1.547 -4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.804 0.374 -6.261 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.674 -0.179 -7.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.013 -1.027 -7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.799 -2.214 -7.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.709 -1.968 -6.283 1.00 0.00 H new ATOM 126 N CYS A 8 -3.453 -1.404 -0.567 1.00 0.00 N ATOM 127 CA CYS A 8 -2.798 -2.103 0.512 1.00 0.00 C ATOM 128 C CYS A 8 -3.812 -2.909 1.282 1.00 0.00 C ATOM 129 O CYS A 8 -3.510 -3.961 1.774 1.00 0.00 O ATOM 130 CB CYS A 8 -2.125 -1.119 1.424 1.00 0.00 C ATOM 131 SG CYS A 8 -1.019 -0.020 0.535 1.00 0.00 S ATOM 0 H CYS A 8 -3.525 -0.395 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.045 -2.775 0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.882 -0.530 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.563 -1.658 2.187 1.00 0.00 H new ATOM 136 N LYS A 9 -5.029 -2.411 1.341 1.00 0.00 N ATOM 137 CA LYS A 9 -6.110 -3.090 2.010 1.00 0.00 C ATOM 138 C LYS A 9 -6.505 -4.325 1.196 1.00 0.00 C ATOM 139 O LYS A 9 -6.855 -5.359 1.749 1.00 0.00 O ATOM 140 CB LYS A 9 -7.292 -2.129 2.186 1.00 0.00 C ATOM 141 CG LYS A 9 -8.439 -2.666 3.011 1.00 0.00 C ATOM 142 CD LYS A 9 -9.531 -1.622 3.167 1.00 0.00 C ATOM 143 CE LYS A 9 -10.700 -2.138 3.995 1.00 0.00 C ATOM 144 NZ LYS A 9 -10.291 -2.535 5.359 1.00 0.00 N ATOM 0 H LYS A 9 -5.294 -1.519 0.923 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.796 -3.417 3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.929 -1.212 2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.670 -1.858 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.848 -3.557 2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.076 -2.967 3.993 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.117 -0.732 3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.889 -1.322 2.182 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.466 -1.365 4.059 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.150 -2.993 3.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.137 -2.701 5.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.727 -3.407 5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.721 -1.776 5.785 1.00 0.00 H new ATOM 158 N GLU A 10 -6.428 -4.201 -0.125 1.00 0.00 N ATOM 159 CA GLU A 10 -6.695 -5.321 -1.022 1.00 0.00 C ATOM 160 C GLU A 10 -5.558 -6.358 -0.935 1.00 0.00 C ATOM 161 O GLU A 10 -5.795 -7.567 -0.777 1.00 0.00 O ATOM 162 CB GLU A 10 -6.866 -4.837 -2.478 1.00 0.00 C ATOM 163 CG GLU A 10 -8.037 -3.879 -2.686 1.00 0.00 C ATOM 164 CD GLU A 10 -8.259 -3.516 -4.143 1.00 0.00 C ATOM 165 OE1 GLU A 10 -8.032 -2.353 -4.538 1.00 0.00 O ATOM 166 OE2 GLU A 10 -8.659 -4.395 -4.928 1.00 0.00 O ATOM 0 H GLU A 10 -6.182 -3.333 -0.600 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.627 -5.791 -0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.947 -4.344 -2.795 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.002 -5.705 -3.124 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.945 -4.333 -2.289 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.859 -2.968 -2.114 1.00 0.00 H new ATOM 173 N LEU A 11 -4.334 -5.877 -0.998 1.00 0.00 N ATOM 174 CA LEU A 11 -3.157 -6.732 -0.971 1.00 0.00 C ATOM 175 C LEU A 11 -2.881 -7.310 0.416 1.00 0.00 C ATOM 176 O LEU A 11 -2.369 -8.413 0.540 1.00 0.00 O ATOM 177 CB LEU A 11 -1.928 -5.970 -1.461 1.00 0.00 C ATOM 178 CG LEU A 11 -1.946 -5.490 -2.915 1.00 0.00 C ATOM 179 CD1 LEU A 11 -0.688 -4.699 -3.220 1.00 0.00 C ATOM 180 CD2 LEU A 11 -2.079 -6.666 -3.873 1.00 0.00 C ATOM 0 H LEU A 11 -4.123 -4.882 -1.070 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.365 -7.567 -1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.789 -5.101 -0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.056 -6.609 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.812 -4.842 -3.052 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.712 -4.363 -4.257 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.633 -3.834 -2.559 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.186 -5.331 -3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.090 -6.300 -4.900 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.235 -7.343 -3.738 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.008 -7.199 -3.668 1.00 0.00 H new HETATM 192 N DAS A 12 -3.195 -6.581 1.436 1.00 0.00 N HETATM 193 CA DAS A 12 -2.938 -7.032 2.786 1.00 0.00 C HETATM 194 C DAS A 12 -1.505 -6.692 3.156 1.00 0.00 C HETATM 195 O DAS A 12 -1.167 -5.543 3.429 1.00 0.00 O HETATM 196 CB DAS A 12 -3.924 -6.417 3.781 1.00 0.00 C HETATM 197 CG DAS A 12 -3.673 -6.874 5.195 1.00 0.00 C HETATM 198 OD1 DAS A 12 -3.069 -6.123 5.985 1.00 0.00 O HETATM 199 OD2 DAS A 12 -4.084 -7.992 5.545 1.00 0.00 O HETATM 0 HB3 DAS A 12 -3.852 -5.330 3.735 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -4.941 -6.682 3.492 1.00 0.00 H new HETATM 0 HA DAS A 12 -3.078 -8.112 2.831 1.00 0.00 H new ATOM 204 N THR A 13 -0.663 -7.683 3.106 1.00 0.00 N ATOM 205 CA THR A 13 0.747 -7.511 3.359 1.00 0.00 C ATOM 206 C THR A 13 1.509 -7.938 2.084 1.00 0.00 C ATOM 207 O THR A 13 2.739 -7.925 2.013 1.00 0.00 O ATOM 208 CB THR A 13 1.170 -8.398 4.550 1.00 0.00 C ATOM 209 OG1 THR A 13 0.092 -8.420 5.520 1.00 0.00 O ATOM 210 CG2 THR A 13 2.407 -7.824 5.222 1.00 0.00 C ATOM 0 H THR A 13 -0.933 -8.642 2.887 1.00 0.00 H new ATOM 0 HA THR A 13 0.972 -6.473 3.604 1.00 0.00 H new ATOM 0 HB THR A 13 1.388 -9.402 4.186 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.348 -8.982 6.281 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.694 -8.459 6.060 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.225 -7.781 4.503 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.190 -6.820 5.586 1.00 0.00 H new ATOM 218 N ARG A 14 0.736 -8.281 1.066 1.00 0.00 N ATOM 219 CA ARG A 14 1.266 -8.756 -0.200 1.00 0.00 C ATOM 220 C ARG A 14 1.693 -7.552 -1.048 1.00 0.00 C ATOM 221 O ARG A 14 1.152 -6.462 -0.872 1.00 0.00 O ATOM 222 CB ARG A 14 0.186 -9.586 -0.922 1.00 0.00 C ATOM 223 CG ARG A 14 -0.277 -10.815 -0.132 1.00 0.00 C ATOM 224 CD ARG A 14 -1.449 -11.530 -0.807 1.00 0.00 C ATOM 225 NE ARG A 14 -2.671 -10.694 -0.867 1.00 0.00 N ATOM 226 CZ ARG A 14 -3.762 -10.977 -1.594 1.00 0.00 C ATOM 227 NH1 ARG A 14 -3.799 -12.093 -2.298 1.00 0.00 N ATOM 228 NH2 ARG A 14 -4.820 -10.145 -1.599 1.00 0.00 N ATOM 0 H ARG A 14 -0.283 -8.237 1.096 1.00 0.00 H new ATOM 0 HA ARG A 14 2.136 -9.391 -0.034 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.675 -8.949 -1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.575 -9.911 -1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.556 -11.510 -0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.570 -10.510 0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.160 -11.817 -1.818 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.669 -12.450 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.683 -9.838 -0.313 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.003 -12.730 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.624 -12.318 -2.854 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.798 -9.288 -1.046 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.644 -10.371 -2.156 1.00 0.00 H new HETATM 242 N DPR A 15 2.702 -7.702 -1.933 1.00 0.00 N HETATM 243 CA DPR A 15 3.168 -6.600 -2.800 1.00 0.00 C HETATM 244 CB DPR A 15 4.203 -7.271 -3.722 1.00 0.00 C HETATM 245 CG DPR A 15 3.967 -8.737 -3.574 1.00 0.00 C HETATM 246 CD DPR A 15 3.467 -8.934 -2.178 1.00 0.00 C HETATM 247 C DPR A 15 3.834 -5.490 -1.991 1.00 0.00 C HETATM 248 O DPR A 15 3.835 -4.317 -2.387 1.00 0.00 O HETATM 0 HG3 DPR A 15 3.238 -9.091 -4.303 1.00 0.00 H new HETATM 0 HG2 DPR A 15 4.885 -9.299 -3.743 1.00 0.00 H new HETATM 0 HD3 DPR A 15 4.285 -9.051 -1.467 1.00 0.00 H new HETATM 0 HD2 DPR A 15 2.842 -9.823 -2.093 1.00 0.00 H new HETATM 0 HB3 DPR A 15 4.073 -6.954 -4.757 1.00 0.00 H new HETATM 0 HB2 DPR A 15 5.220 -7.005 -3.432 1.00 0.00 H new HETATM 0 HA DPR A 15 2.345 -6.129 -3.337 1.00 0.00 H new HETATM 256 N DGL A 16 4.342 -5.870 -0.829 1.00 0.00 N HETATM 257 CA DGL A 16 5.043 -4.971 0.057 1.00 0.00 C HETATM 258 C DGL A 16 4.103 -3.889 0.583 1.00 0.00 C HETATM 259 O DGL A 16 4.532 -2.778 0.876 1.00 0.00 O HETATM 260 CB DGL A 16 5.651 -5.760 1.217 1.00 0.00 C HETATM 261 CG DGL A 16 6.482 -4.920 2.164 1.00 0.00 C HETATM 262 CD DGL A 16 7.043 -5.711 3.300 1.00 0.00 C HETATM 263 OE1 DGL A 16 6.461 -5.700 4.395 1.00 0.00 O HETATM 264 OE2 DGL A 16 8.078 -6.353 3.122 1.00 0.00 O HETATM 0 HG3 DGL A 16 7.299 -4.458 1.610 1.00 0.00 H new HETATM 0 HG2 DGL A 16 5.868 -4.111 2.559 1.00 0.00 H new HETATM 0 HB3 DGL A 16 4.848 -6.236 1.779 1.00 0.00 H new HETATM 0 HB2 DGL A 16 6.274 -6.558 0.813 1.00 0.00 H new HETATM 0 HA DGL A 16 5.843 -4.482 -0.499 1.00 0.00 H new HETATM 271 N DAL A 17 2.815 -4.214 0.654 1.00 0.00 N HETATM 272 CA DAL A 17 1.802 -3.299 1.160 1.00 0.00 C HETATM 273 CB DAL A 17 0.435 -3.950 1.105 1.00 0.00 C HETATM 274 C DAL A 17 1.801 -1.992 0.375 1.00 0.00 C HETATM 275 O DAL A 17 1.918 -0.911 0.964 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.197 -4.210 0.074 1.00 0.00 H new HETATM 0 HB2 DAL A 17 0.437 -4.853 1.716 1.00 0.00 H new HETATM 0 HB1 DAL A 17 -0.314 -3.256 1.486 1.00 0.00 H new HETATM 0 HA DAL A 17 2.041 -3.067 2.198 1.00 0.00 H new HETATM 0 H DAL A 17 2.547 -5.143 0.330 1.00 0.00 H new HETATM 281 N DGL A 18 1.745 -2.109 -0.954 1.00 0.00 N HETATM 282 CA DGL A 18 1.717 -0.955 -1.851 1.00 0.00 C HETATM 283 C DGL A 18 2.964 -0.096 -1.628 1.00 0.00 C HETATM 284 O DGL A 18 2.888 1.144 -1.542 1.00 0.00 O HETATM 285 CB DGL A 18 1.669 -1.439 -3.307 1.00 0.00 C HETATM 286 CG DGL A 18 1.581 -0.328 -4.340 1.00 0.00 C HETATM 287 CD DGL A 18 1.690 -0.844 -5.750 1.00 0.00 C HETATM 288 OE1 DGL A 18 0.650 -1.054 -6.405 1.00 0.00 O HETATM 289 OE2 DGL A 18 2.818 -1.053 -6.230 1.00 0.00 O HETATM 0 HG3 DGL A 18 0.635 0.200 -4.222 1.00 0.00 H new HETATM 0 HG2 DGL A 18 2.375 0.396 -4.159 1.00 0.00 H new HETATM 0 HB3 DGL A 18 2.560 -2.034 -3.508 1.00 0.00 H new HETATM 0 HB2 DGL A 18 0.810 -2.099 -3.429 1.00 0.00 H new HETATM 0 HA DGL A 18 0.831 -0.355 -1.642 1.00 0.00 H new HETATM 296 N DAR A 19 4.081 -0.776 -1.473 1.00 0.00 N HETATM 297 CA DAR A 19 5.376 -0.158 -1.256 1.00 0.00 C HETATM 298 CB DAR A 19 6.465 -1.249 -1.209 1.00 0.00 C HETATM 299 CG DAR A 19 7.887 -0.741 -1.011 1.00 0.00 C HETATM 300 CD DAR A 19 8.406 0.037 -2.216 1.00 0.00 C HETATM 301 NE DAR A 19 9.729 0.612 -1.936 1.00 0.00 N HETATM 302 CZ DAR A 19 10.633 1.016 -2.841 1.00 0.00 C HETATM 303 NH1 DAR A 19 11.783 1.556 -2.424 1.00 0.00 N HETATM 304 NH2 DAR A 19 10.403 0.871 -4.147 1.00 0.00 N HETATM 305 C DAR A 19 5.366 0.646 0.053 1.00 0.00 C HETATM 306 O DAR A 19 5.802 1.798 0.084 1.00 0.00 O HETATM 0 HH22 DAR A 19 11.099 1.182 -4.825 1.00 0.00 H new HETATM 0 HH21 DAR A 19 9.532 0.449 -4.468 1.00 0.00 H new HETATM 0 HH12 DAR A 19 12.477 1.866 -3.104 1.00 0.00 H new HETATM 0 HH11 DAR A 19 11.966 1.658 -1.426 1.00 0.00 H new HETATM 0 HG3 DAR A 19 7.921 -0.102 -0.129 1.00 0.00 H new HETATM 0 HG2 DAR A 19 8.547 -1.587 -0.818 1.00 0.00 H new HETATM 0 HE DAR A 19 9.986 0.714 -0.954 1.00 0.00 H new HETATM 0 HD3 DAR A 19 8.467 -0.623 -3.082 1.00 0.00 H new HETATM 0 HD2 DAR A 19 7.705 0.832 -2.470 1.00 0.00 H new HETATM 0 HB3 DAR A 19 6.228 -1.941 -0.401 1.00 0.00 H new HETATM 0 HB2 DAR A 19 6.426 -1.818 -2.138 1.00 0.00 H new HETATM 0 HA DAR A 19 5.592 0.525 -2.077 1.00 0.00 H new HETATM 0 H DAR A 19 4.009 -1.789 -1.567 1.00 0.00 H new HETATM 320 N DLY A 20 4.824 0.042 1.105 1.00 0.00 N HETATM 321 CA DLY A 20 4.742 0.671 2.425 1.00 0.00 C HETATM 322 C DLY A 20 3.836 1.893 2.399 1.00 0.00 C HETATM 323 O DLY A 20 4.147 2.923 3.004 1.00 0.00 O HETATM 324 CB DLY A 20 4.241 -0.322 3.484 1.00 0.00 C HETATM 325 CG DLY A 20 5.150 -1.520 3.726 1.00 0.00 C HETATM 326 CD DLY A 20 6.511 -1.101 4.261 1.00 0.00 C HETATM 327 CE DLY A 20 7.387 -2.309 4.575 1.00 0.00 C HETATM 328 NZ DLY A 20 6.812 -3.175 5.637 1.00 0.00 N HETATM 0 HZ2 DLY A 20 7.308 -4.015 5.934 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 5.921 -2.929 6.069 1.00 0.00 H new HETATM 0 HG3 DLY A 20 4.675 -2.199 4.434 1.00 0.00 H new HETATM 0 HG2 DLY A 20 5.280 -2.071 2.795 1.00 0.00 H new HETATM 0 HE3 DLY A 20 7.526 -2.897 3.668 1.00 0.00 H new HETATM 0 HE2 DLY A 20 8.374 -1.966 4.886 1.00 0.00 H new HETATM 0 HD3 DLY A 20 7.012 -0.468 3.528 1.00 0.00 H new HETATM 0 HD2 DLY A 20 6.380 -0.502 5.162 1.00 0.00 H new HETATM 0 HB3 DLY A 20 4.109 0.211 4.426 1.00 0.00 H new HETATM 0 HB2 DLY A 20 3.259 -0.686 3.183 1.00 0.00 H new HETATM 0 HA DLY A 20 5.750 0.989 2.691 1.00 0.00 H new HETATM 342 N DCY A 21 2.721 1.784 1.711 1.00 0.00 N HETATM 343 CA DCY A 21 1.805 2.905 1.596 1.00 0.00 C HETATM 344 C DCY A 21 2.435 4.050 0.834 1.00 0.00 C HETATM 345 O DCY A 21 2.408 5.187 1.291 1.00 0.00 O HETATM 346 CB DCY A 21 0.509 2.490 0.940 1.00 0.00 C HETATM 347 SG DCY A 21 -0.471 1.327 1.916 1.00 0.00 S HETATM 0 HB3 DCY A 21 -0.089 3.380 0.747 1.00 0.00 H new HETATM 0 HB2 DCY A 21 0.732 2.039 -0.027 1.00 0.00 H new HETATM 0 HA DCY A 21 1.582 3.246 2.607 1.00 0.00 H new HETATM 352 N DAR A 22 3.045 3.744 -0.310 1.00 0.00 N HETATM 353 CA DAR A 22 3.692 4.763 -1.134 1.00 0.00 C HETATM 354 CB DAR A 22 4.109 4.204 -2.502 1.00 0.00 C HETATM 355 CG DAR A 22 2.939 3.873 -3.420 1.00 0.00 C HETATM 356 CD DAR A 22 3.410 3.320 -4.755 1.00 0.00 C HETATM 357 NE DAR A 22 2.293 3.156 -5.710 1.00 0.00 N HETATM 358 CZ DAR A 22 2.410 2.681 -6.965 1.00 0.00 C HETATM 359 NH1 DAR A 22 3.600 2.326 -7.438 1.00 0.00 N HETATM 360 NH2 DAR A 22 1.336 2.597 -7.748 1.00 0.00 N HETATM 361 C DAR A 22 4.880 5.394 -0.413 1.00 0.00 C HETATM 362 O DAR A 22 5.172 6.569 -0.610 1.00 0.00 O HETATM 0 HH22 DAR A 22 1.425 2.237 -8.698 1.00 0.00 H new HETATM 0 HH21 DAR A 22 0.425 2.892 -7.397 1.00 0.00 H new HETATM 0 HH12 DAR A 22 3.684 1.967 -8.389 1.00 0.00 H new HETATM 0 HH11 DAR A 22 4.429 2.413 -6.850 1.00 0.00 H new HETATM 0 HG3 DAR A 22 2.290 3.145 -2.934 1.00 0.00 H new HETATM 0 HG2 DAR A 22 2.343 4.770 -3.588 1.00 0.00 H new HETATM 0 HE DAR A 22 1.361 3.424 -5.394 1.00 0.00 H new HETATM 0 HD3 DAR A 22 4.157 3.989 -5.182 1.00 0.00 H new HETATM 0 HD2 DAR A 22 3.897 2.358 -4.598 1.00 0.00 H new HETATM 0 HB3 DAR A 22 4.753 4.930 -2.999 1.00 0.00 H new HETATM 0 HB2 DAR A 22 4.703 3.303 -2.349 1.00 0.00 H new HETATM 0 HA DAR A 22 2.956 5.548 -1.310 1.00 0.00 H new HETATM 0 H DAR A 22 2.922 2.798 -0.672 1.00 0.00 H new HETATM 376 N DGL A 23 5.516 4.610 0.447 1.00 0.00 N HETATM 377 CA DGL A 23 6.658 5.030 1.264 1.00 0.00 C HETATM 378 C DGL A 23 6.321 6.286 2.077 1.00 0.00 C HETATM 379 O DGL A 23 7.055 7.280 2.059 1.00 0.00 O HETATM 380 CB DGL A 23 7.037 3.857 2.193 1.00 0.00 C HETATM 381 CG DGL A 23 8.182 4.095 3.158 1.00 0.00 C HETATM 382 CD DGL A 23 8.494 2.860 3.972 1.00 0.00 C HETATM 383 OE1 DGL A 23 7.882 2.658 5.047 1.00 0.00 O HETATM 384 OE2 DGL A 23 9.362 2.062 3.549 1.00 0.00 O HETATM 0 HG3 DGL A 23 9.069 4.398 2.602 1.00 0.00 H new HETATM 0 HG2 DGL A 23 7.929 4.917 3.827 1.00 0.00 H new HETATM 0 HE2 DGL A 23 9.628 1.455 4.271 1.00 0.00 H new HETATM 0 HB3 DGL A 23 6.155 3.583 2.772 1.00 0.00 H new HETATM 0 HB2 DGL A 23 7.289 2.998 1.571 1.00 0.00 H new HETATM 0 HA DGL A 23 7.501 5.285 0.621 1.00 0.00 H new HETATM 391 N DGL A 24 5.196 6.251 2.743 1.00 0.00 N HETATM 392 CA DGL A 24 4.778 7.351 3.578 1.00 0.00 C HETATM 393 C DGL A 24 3.794 8.263 2.854 1.00 0.00 C HETATM 394 O DGL A 24 4.043 9.453 2.696 1.00 0.00 O HETATM 395 CB DGL A 24 4.180 6.817 4.866 1.00 0.00 C HETATM 396 CG DGL A 24 5.171 6.025 5.697 1.00 0.00 C HETATM 397 CD DGL A 24 4.536 5.384 6.885 1.00 0.00 C HETATM 398 OE1 DGL A 24 4.353 6.062 7.929 1.00 0.00 O HETATM 399 OE2 DGL A 24 4.200 4.196 6.813 1.00 0.00 O HETATM 0 HG3 DGL A 24 5.629 5.256 5.075 1.00 0.00 H new HETATM 0 HG2 DGL A 24 5.972 6.686 6.029 1.00 0.00 H new HETATM 0 HB3 DGL A 24 3.803 7.651 5.458 1.00 0.00 H new HETATM 0 HB2 DGL A 24 3.326 6.183 4.628 1.00 0.00 H new HETATM 0 HA DGL A 24 5.654 7.954 3.817 1.00 0.00 H new ATOM 406 N SER A 25 2.717 7.697 2.374 1.00 0.00 N ATOM 407 CA SER A 25 1.664 8.450 1.749 1.00 0.00 C ATOM 408 C SER A 25 0.362 8.155 2.484 1.00 0.00 C ATOM 409 O SER A 25 0.102 7.007 2.849 1.00 0.00 O ATOM 410 CB SER A 25 1.546 8.067 0.273 1.00 0.00 C ATOM 411 OG SER A 25 2.793 8.231 -0.399 1.00 0.00 O ATOM 0 H SER A 25 2.546 6.692 2.407 1.00 0.00 H new ATOM 0 HA SER A 25 1.883 9.516 1.802 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.216 7.032 0.188 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.786 8.684 -0.207 1.00 0.00 H new ATOM 0 HG SER A 25 3.409 7.521 -0.122 1.00 0.00 H new ATOM 417 N ASP A 26 -0.434 9.171 2.714 1.00 0.00 N ATOM 418 CA ASP A 26 -1.700 9.037 3.452 1.00 0.00 C ATOM 419 C ASP A 26 -2.851 8.863 2.459 1.00 0.00 C ATOM 420 O ASP A 26 -4.016 8.739 2.829 1.00 0.00 O ATOM 421 CB ASP A 26 -1.898 10.298 4.333 1.00 0.00 C ATOM 422 CG ASP A 26 -3.132 10.274 5.225 1.00 0.00 C ATOM 423 OD1 ASP A 26 -3.078 9.690 6.326 1.00 0.00 O ATOM 424 OD2 ASP A 26 -4.156 10.895 4.867 1.00 0.00 O ATOM 0 H ASP A 26 -0.236 10.121 2.401 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.678 8.160 4.099 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.017 10.425 4.961 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.955 11.171 3.683 1.00 0.00 H new TER 429 ASP A 26