USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 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 H1 : A 1 ASN N : A 26 ASP C :(NH2R) USER MOD NoAdj-H: A 1 ASN H2 : 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 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= 0.415 K(o=0.42,f=-4.6!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= -0.202 (180deg=-0.202) USER MOD Single : A 5 GLN : amide:sc= -1.25 K(o=-1.3,f=-0.3) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= -0.0427 (180deg=-0.279) USER MOD Single : A 13 THR OG1 : rot -36:sc= 0.256 USER MOD Single : A 18 DGL OE2 : rot 166:sc= 0 USER MOD Single : A 23 DGL OE2 : rot 165:sc=-2.43e-05 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.598 8.268 1.296 1.00 0.00 N ATOM 2 CA ASN A 1 -3.665 8.398 0.347 1.00 0.00 C ATOM 3 C ASN A 1 -4.685 7.311 0.586 1.00 0.00 C ATOM 4 O ASN A 1 -4.354 6.129 0.496 1.00 0.00 O ATOM 5 CB ASN A 1 -3.155 8.349 -1.091 1.00 0.00 C ATOM 6 CG ASN A 1 -4.267 8.596 -2.091 1.00 0.00 C ATOM 7 OD1 ASN A 1 -4.945 7.662 -2.543 1.00 0.00 O ATOM 8 ND2 ASN A 1 -4.475 9.844 -2.430 1.00 0.00 N ATOM 0 H3 ASN A 1 -1.895 9.016 1.132 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.131 9.373 0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.373 9.096 -1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -2.703 7.376 -1.283 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -5.218 10.076 -3.089 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.894 10.583 -2.035 1.00 0.00 H new ATOM 15 N PRO A 2 -5.934 7.701 0.902 1.00 0.00 N ATOM 16 CA PRO A 2 -7.032 6.770 1.224 1.00 0.00 C ATOM 17 C PRO A 2 -7.210 5.631 0.217 1.00 0.00 C ATOM 18 O PRO A 2 -7.267 4.459 0.607 1.00 0.00 O ATOM 19 CB PRO A 2 -8.262 7.670 1.219 1.00 0.00 C ATOM 20 CG PRO A 2 -7.742 9.002 1.608 1.00 0.00 C ATOM 21 CD PRO A 2 -6.386 9.111 0.993 1.00 0.00 C ATOM 0 HA PRO A 2 -6.840 6.258 2.167 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.731 7.698 0.235 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.016 7.317 1.922 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.397 9.796 1.250 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.687 9.098 2.692 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.427 9.584 0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.713 9.710 1.607 1.00 0.00 H new ATOM 29 N GLU A 3 -7.271 5.965 -1.067 1.00 0.00 N ATOM 30 CA GLU A 3 -7.501 4.967 -2.099 1.00 0.00 C ATOM 31 C GLU A 3 -6.279 4.082 -2.294 1.00 0.00 C ATOM 32 O GLU A 3 -6.413 2.879 -2.485 1.00 0.00 O ATOM 33 CB GLU A 3 -7.911 5.625 -3.405 1.00 0.00 C ATOM 34 CG GLU A 3 -8.284 4.660 -4.511 1.00 0.00 C ATOM 35 CD GLU A 3 -8.778 5.376 -5.728 1.00 0.00 C ATOM 36 OE1 GLU A 3 -9.960 5.781 -5.748 1.00 0.00 O ATOM 37 OE2 GLU A 3 -8.001 5.552 -6.686 1.00 0.00 O ATOM 0 H GLU A 3 -7.164 6.918 -1.415 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.321 4.329 -1.769 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -8.759 6.283 -3.214 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.091 6.254 -3.752 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.417 4.054 -4.773 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.054 3.977 -4.153 1.00 0.00 H new ATOM 44 N LEU A 4 -5.098 4.677 -2.226 1.00 0.00 N ATOM 45 CA LEU A 4 -3.848 3.929 -2.340 1.00 0.00 C ATOM 46 C LEU A 4 -3.762 2.909 -1.208 1.00 0.00 C ATOM 47 O LEU A 4 -3.496 1.726 -1.434 1.00 0.00 O ATOM 48 CB LEU A 4 -2.658 4.890 -2.287 1.00 0.00 C ATOM 49 CG LEU A 4 -1.260 4.265 -2.336 1.00 0.00 C ATOM 50 CD1 LEU A 4 -1.049 3.470 -3.615 1.00 0.00 C ATOM 51 CD2 LEU A 4 -0.195 5.339 -2.187 1.00 0.00 C ATOM 0 H LEU A 4 -4.975 5.681 -2.092 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.824 3.402 -3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.747 5.587 -3.120 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.736 5.476 -1.371 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.174 3.570 -1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.047 3.041 -3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.786 2.669 -3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.162 4.129 -4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.793 4.880 -2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.290 6.061 -2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.323 5.848 -1.232 1.00 0.00 H new ATOM 63 N GLN A 5 -4.047 3.373 -0.004 1.00 0.00 N ATOM 64 CA GLN A 5 -4.080 2.525 1.172 1.00 0.00 C ATOM 65 C GLN A 5 -5.164 1.460 1.049 1.00 0.00 C ATOM 66 O GLN A 5 -4.959 0.313 1.445 1.00 0.00 O ATOM 67 CB GLN A 5 -4.253 3.368 2.431 1.00 0.00 C ATOM 68 CG GLN A 5 -2.987 4.118 2.829 1.00 0.00 C ATOM 69 CD GLN A 5 -1.873 3.187 3.312 1.00 0.00 C ATOM 70 OE1 GLN A 5 -0.688 3.459 3.127 1.00 0.00 O ATOM 71 NE2 GLN A 5 -2.236 2.111 3.976 1.00 0.00 N ATOM 0 H GLN A 5 -4.263 4.352 0.185 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.126 2.003 1.251 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.058 4.085 2.272 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.559 2.722 3.254 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.628 4.694 1.976 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.226 4.831 3.618 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.226 1.908 4.116 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.528 1.480 4.351 1.00 0.00 H new ATOM 80 N ARG A 6 -6.303 1.836 0.466 1.00 0.00 N ATOM 81 CA ARG A 6 -7.373 0.887 0.182 1.00 0.00 C ATOM 82 C ARG A 6 -6.856 -0.215 -0.739 1.00 0.00 C ATOM 83 O ARG A 6 -7.056 -1.390 -0.464 1.00 0.00 O ATOM 84 CB ARG A 6 -8.611 1.587 -0.436 1.00 0.00 C ATOM 85 CG ARG A 6 -9.658 0.622 -0.995 1.00 0.00 C ATOM 86 CD ARG A 6 -10.180 -0.332 0.064 1.00 0.00 C ATOM 87 NE ARG A 6 -10.868 -1.469 -0.530 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.018 -2.661 0.048 1.00 0.00 C ATOM 89 NH1 ARG A 6 -10.697 -2.832 1.326 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.488 -3.672 -0.658 1.00 0.00 N ATOM 0 H ARG A 6 -6.506 2.794 0.182 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.693 0.443 1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.078 2.213 0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.279 2.250 -1.235 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.489 1.191 -1.411 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.222 0.050 -1.814 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.350 -0.687 0.675 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.861 0.199 0.729 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.266 -1.344 -1.461 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.334 -2.049 1.870 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.814 -3.746 1.763 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.734 -3.538 -1.639 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.606 -4.587 -0.223 1.00 0.00 H new ATOM 104 N LYS A 7 -6.176 0.183 -1.808 1.00 0.00 N ATOM 105 CA LYS A 7 -5.570 -0.753 -2.752 1.00 0.00 C ATOM 106 C LYS A 7 -4.636 -1.704 -2.013 1.00 0.00 C ATOM 107 O LYS A 7 -4.729 -2.925 -2.163 1.00 0.00 O ATOM 108 CB LYS A 7 -4.782 -0.002 -3.836 1.00 0.00 C ATOM 109 CG LYS A 7 -5.611 0.865 -4.778 1.00 0.00 C ATOM 110 CD LYS A 7 -6.507 0.029 -5.672 1.00 0.00 C ATOM 111 CE LYS A 7 -7.232 0.892 -6.689 1.00 0.00 C ATOM 112 NZ LYS A 7 -8.048 0.094 -7.629 1.00 0.00 N ATOM 0 H LYS A 7 -6.028 1.164 -2.046 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.368 -1.321 -3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.041 0.631 -3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.234 -0.732 -4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.221 1.555 -4.195 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.946 1.471 -5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.910 -0.722 -6.189 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.234 -0.507 -5.062 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.874 1.601 -6.167 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.503 1.476 -7.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.522 0.729 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.434 -0.565 -8.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.763 -0.444 -7.098 1.00 0.00 H new ATOM 126 N CYS A 8 -3.778 -1.141 -1.187 1.00 0.00 N ATOM 127 CA CYS A 8 -2.832 -1.915 -0.405 1.00 0.00 C ATOM 128 C CYS A 8 -3.532 -2.875 0.565 1.00 0.00 C ATOM 129 O CYS A 8 -3.088 -3.988 0.748 1.00 0.00 O ATOM 130 CB CYS A 8 -1.877 -1.005 0.349 1.00 0.00 C ATOM 131 SG CYS A 8 -0.863 0.077 -0.709 1.00 0.00 S ATOM 0 H CYS A 8 -3.716 -0.134 -1.038 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.259 -2.519 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.453 -0.384 1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.214 -1.620 0.957 1.00 0.00 H new ATOM 136 N LYS A 9 -4.640 -2.461 1.156 1.00 0.00 N ATOM 137 CA LYS A 9 -5.354 -3.338 2.076 1.00 0.00 C ATOM 138 C LYS A 9 -6.156 -4.390 1.297 1.00 0.00 C ATOM 139 O LYS A 9 -6.415 -5.486 1.779 1.00 0.00 O ATOM 140 CB LYS A 9 -6.239 -2.541 3.045 1.00 0.00 C ATOM 141 CG LYS A 9 -6.885 -3.399 4.126 1.00 0.00 C ATOM 142 CD LYS A 9 -7.645 -2.560 5.133 1.00 0.00 C ATOM 143 CE LYS A 9 -8.287 -3.426 6.206 1.00 0.00 C ATOM 144 NZ LYS A 9 -9.246 -4.393 5.632 1.00 0.00 N ATOM 0 H LYS A 9 -5.061 -1.542 1.021 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.620 -3.863 2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.637 -1.766 3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.021 -2.036 2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.564 -4.115 3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.116 -3.975 4.640 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.967 -1.845 5.598 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.415 -1.983 4.621 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.511 -3.964 6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.800 -2.790 6.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.842 -4.782 6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.846 -3.913 4.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.725 -5.166 5.170 1.00 0.00 H new ATOM 158 N GLU A 10 -6.511 -4.062 0.078 1.00 0.00 N ATOM 159 CA GLU A 10 -7.179 -4.997 -0.801 1.00 0.00 C ATOM 160 C GLU A 10 -6.115 -5.956 -1.393 1.00 0.00 C ATOM 161 O GLU A 10 -6.428 -7.010 -1.963 1.00 0.00 O ATOM 162 CB GLU A 10 -7.930 -4.215 -1.891 1.00 0.00 C ATOM 163 CG GLU A 10 -8.830 -5.052 -2.771 1.00 0.00 C ATOM 164 CD GLU A 10 -9.633 -4.214 -3.733 1.00 0.00 C ATOM 165 OE1 GLU A 10 -10.754 -3.787 -3.379 1.00 0.00 O ATOM 166 OE2 GLU A 10 -9.169 -3.971 -4.864 1.00 0.00 O ATOM 0 H GLU A 10 -6.347 -3.143 -0.333 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.914 -5.595 -0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.531 -3.441 -1.413 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.200 -3.708 -2.522 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.225 -5.765 -3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.508 -5.632 -2.145 1.00 0.00 H new ATOM 173 N LEU A 11 -4.862 -5.543 -1.272 1.00 0.00 N ATOM 174 CA LEU A 11 -3.713 -6.344 -1.654 1.00 0.00 C ATOM 175 C LEU A 11 -3.215 -7.174 -0.439 1.00 0.00 C ATOM 176 O LEU A 11 -2.557 -8.202 -0.599 1.00 0.00 O ATOM 177 CB LEU A 11 -2.602 -5.411 -2.178 1.00 0.00 C ATOM 178 CG LEU A 11 -1.324 -6.055 -2.709 1.00 0.00 C ATOM 179 CD1 LEU A 11 -1.624 -6.982 -3.878 1.00 0.00 C ATOM 180 CD2 LEU A 11 -0.334 -4.980 -3.128 1.00 0.00 C ATOM 0 H LEU A 11 -4.613 -4.627 -0.899 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.992 -7.041 -2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.026 -4.800 -2.975 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.325 -4.733 -1.370 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.884 -6.652 -1.910 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.696 -7.427 -4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.303 -7.770 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.089 -6.413 -4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.575 -5.449 -3.505 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.776 -4.363 -3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.090 -4.355 -2.269 1.00 0.00 H new HETATM 192 N DAS A 12 -3.522 -6.706 0.759 1.00 0.00 N HETATM 193 CA DAS A 12 -3.165 -7.411 1.999 1.00 0.00 C HETATM 194 C DAS A 12 -1.777 -7.049 2.438 1.00 0.00 C HETATM 195 O DAS A 12 -1.445 -5.877 2.576 1.00 0.00 O HETATM 196 CB DAS A 12 -4.158 -7.118 3.135 1.00 0.00 C HETATM 197 CG DAS A 12 -3.697 -7.640 4.487 1.00 0.00 C HETATM 198 OD1 DAS A 12 -3.324 -6.815 5.354 1.00 0.00 O HETATM 199 OD2 DAS A 12 -3.695 -8.861 4.704 1.00 0.00 O HETATM 0 HB3 DAS A 12 -4.314 -6.041 3.203 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -5.122 -7.565 2.890 1.00 0.00 H new HETATM 0 HA DAS A 12 -3.208 -8.478 1.778 1.00 0.00 H new ATOM 204 N THR A 13 -0.972 -8.041 2.649 1.00 0.00 N ATOM 205 CA THR A 13 0.385 -7.828 3.074 1.00 0.00 C ATOM 206 C THR A 13 1.319 -8.035 1.876 1.00 0.00 C ATOM 207 O THR A 13 2.537 -7.914 1.977 1.00 0.00 O ATOM 208 CB THR A 13 0.756 -8.780 4.263 1.00 0.00 C ATOM 209 OG1 THR A 13 2.077 -8.506 4.762 1.00 0.00 O ATOM 210 CG2 THR A 13 0.670 -10.241 3.844 1.00 0.00 C ATOM 0 H THR A 13 -1.230 -9.021 2.534 1.00 0.00 H new ATOM 0 HA THR A 13 0.497 -6.807 3.439 1.00 0.00 H new ATOM 0 HB THR A 13 0.033 -8.593 5.057 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.663 -8.258 4.017 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.933 -10.878 4.689 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.346 -10.468 3.521 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.362 -10.425 3.022 1.00 0.00 H new ATOM 218 N ARG A 14 0.720 -8.301 0.731 1.00 0.00 N ATOM 219 CA ARG A 14 1.468 -8.543 -0.476 1.00 0.00 C ATOM 220 C ARG A 14 2.102 -7.243 -0.968 1.00 0.00 C ATOM 221 O ARG A 14 1.570 -6.151 -0.716 1.00 0.00 O ATOM 222 CB ARG A 14 0.570 -9.172 -1.554 1.00 0.00 C ATOM 223 CG ARG A 14 -0.041 -10.508 -1.148 1.00 0.00 C ATOM 224 CD ARG A 14 1.031 -11.547 -0.844 1.00 0.00 C ATOM 225 NE ARG A 14 1.865 -11.826 -2.014 1.00 0.00 N ATOM 226 CZ ARG A 14 3.121 -12.265 -1.983 1.00 0.00 C ATOM 227 NH1 ARG A 14 3.769 -12.372 -0.832 1.00 0.00 N ATOM 228 NH2 ARG A 14 3.740 -12.561 -3.111 1.00 0.00 N ATOM 0 H ARG A 14 -0.292 -8.354 0.617 1.00 0.00 H new ATOM 0 HA ARG A 14 2.268 -9.252 -0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.233 -8.475 -1.796 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.155 -9.313 -2.463 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.672 -10.368 -0.270 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.685 -10.872 -1.949 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.659 -11.193 -0.026 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.558 -12.469 -0.507 1.00 0.00 H new ATOM 0 HE ARG A 14 1.448 -11.671 -2.932 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.305 -12.117 0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.731 -12.709 -0.818 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.256 -12.453 -4.002 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.703 -12.898 -3.091 1.00 0.00 H new HETATM 242 N DPR A 15 3.281 -7.327 -1.605 1.00 0.00 N HETATM 243 CA DPR A 15 3.988 -6.151 -2.132 1.00 0.00 C HETATM 244 CB DPR A 15 5.141 -6.758 -2.948 1.00 0.00 C HETATM 245 CG DPR A 15 4.814 -8.204 -3.093 1.00 0.00 C HETATM 246 CD DPR A 15 4.029 -8.567 -1.878 1.00 0.00 C HETATM 247 C DPR A 15 4.547 -5.259 -1.013 1.00 0.00 C HETATM 248 O DPR A 15 4.900 -4.094 -1.243 1.00 0.00 O HETATM 0 HG3 DPR A 15 4.237 -8.385 -4.000 1.00 0.00 H new HETATM 0 HG2 DPR A 15 5.721 -8.804 -3.167 1.00 0.00 H new HETATM 0 HD3 DPR A 15 4.675 -8.844 -1.045 1.00 0.00 H new HETATM 0 HD2 DPR A 15 3.364 -9.411 -2.061 1.00 0.00 H new HETATM 0 HB3 DPR A 15 5.227 -6.276 -3.922 1.00 0.00 H new HETATM 0 HB2 DPR A 15 6.095 -6.621 -2.439 1.00 0.00 H new HETATM 0 HA DPR A 15 3.326 -5.509 -2.713 1.00 0.00 H new HETATM 256 N DGL A 16 4.597 -5.806 0.192 1.00 0.00 N HETATM 257 CA DGL A 16 5.091 -5.109 1.369 1.00 0.00 C HETATM 258 C DGL A 16 4.242 -3.856 1.635 1.00 0.00 C HETATM 259 O DGL A 16 4.768 -2.744 1.786 1.00 0.00 O HETATM 260 CB DGL A 16 5.026 -6.056 2.571 1.00 0.00 C HETATM 261 CG DGL A 16 5.574 -5.494 3.862 1.00 0.00 C HETATM 262 CD DGL A 16 7.036 -5.189 3.778 1.00 0.00 C HETATM 263 OE1 DGL A 16 7.854 -6.116 3.957 1.00 0.00 O HETATM 264 OE2 DGL A 16 7.395 -4.030 3.560 1.00 0.00 O HETATM 0 HG3 DGL A 16 5.030 -4.585 4.119 1.00 0.00 H new HETATM 0 HG2 DGL A 16 5.400 -6.207 4.668 1.00 0.00 H new HETATM 0 HB3 DGL A 16 3.987 -6.344 2.731 1.00 0.00 H new HETATM 0 HB2 DGL A 16 5.575 -6.965 2.327 1.00 0.00 H new HETATM 0 HA DGL A 16 6.123 -4.798 1.205 1.00 0.00 H new HETATM 271 N DAL A 17 2.924 -4.036 1.622 1.00 0.00 N HETATM 272 CA DAL A 17 1.998 -2.938 1.876 1.00 0.00 C HETATM 273 CB DAL A 17 0.581 -3.457 2.009 1.00 0.00 C HETATM 274 C DAL A 17 2.095 -1.896 0.770 1.00 0.00 C HETATM 275 O DAL A 17 2.026 -0.697 1.026 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.289 -3.959 1.086 1.00 0.00 H new HETATM 0 HB2 DAL A 17 0.528 -4.163 2.838 1.00 0.00 H new HETATM 0 HB1 DAL A 17 -0.095 -2.624 2.198 1.00 0.00 H new HETATM 0 HA DAL A 17 2.272 -2.462 2.817 1.00 0.00 H new HETATM 0 H DAL A 17 2.576 -4.993 1.558 1.00 0.00 H new HETATM 281 N DGL A 18 2.302 -2.381 -0.443 1.00 0.00 N HETATM 282 CA DGL A 18 2.482 -1.558 -1.631 1.00 0.00 C HETATM 283 C DGL A 18 3.689 -0.621 -1.460 1.00 0.00 C HETATM 284 O DGL A 18 3.589 0.596 -1.656 1.00 0.00 O HETATM 285 CB DGL A 18 2.647 -2.498 -2.845 1.00 0.00 C HETATM 286 CG DGL A 18 3.177 -1.876 -4.127 1.00 0.00 C HETATM 287 CD DGL A 18 2.379 -0.713 -4.630 1.00 0.00 C HETATM 288 OE1 DGL A 18 2.966 0.370 -4.769 1.00 0.00 O HETATM 289 OE2 DGL A 18 1.165 -0.865 -4.902 1.00 0.00 O HETATM 0 HG3 DGL A 18 4.204 -1.551 -3.960 1.00 0.00 H new HETATM 0 HG2 DGL A 18 3.207 -2.642 -4.902 1.00 0.00 H new HETATM 0 HE2 DGL A 18 0.737 0.012 -4.991 1.00 0.00 H new HETATM 0 HB3 DGL A 18 3.317 -3.308 -2.558 1.00 0.00 H new HETATM 0 HB2 DGL A 18 1.678 -2.947 -3.061 1.00 0.00 H new HETATM 0 HA DGL A 18 1.613 -0.920 -1.790 1.00 0.00 H new HETATM 296 N DAR A 19 4.808 -1.179 -1.042 1.00 0.00 N HETATM 297 CA DAR A 19 6.014 -0.392 -0.845 1.00 0.00 C HETATM 298 CB DAR A 19 7.234 -1.290 -0.653 1.00 0.00 C HETATM 299 CG DAR A 19 7.526 -2.248 -1.820 1.00 0.00 C HETATM 300 CD DAR A 19 7.830 -1.529 -3.148 1.00 0.00 C HETATM 301 NE DAR A 19 6.655 -0.865 -3.771 1.00 0.00 N HETATM 302 CZ DAR A 19 6.701 -0.180 -4.935 1.00 0.00 C HETATM 303 NH1 DAR A 19 5.589 0.341 -5.463 1.00 0.00 N HETATM 304 NH2 DAR A 19 7.865 -0.011 -5.560 1.00 0.00 N HETATM 305 C DAR A 19 5.843 0.570 0.327 1.00 0.00 C HETATM 306 O DAR A 19 6.345 1.708 0.299 1.00 0.00 O HETATM 0 HH22 DAR A 19 7.902 0.506 -6.439 1.00 0.00 H new HETATM 0 HH21 DAR A 19 8.720 -0.398 -5.160 1.00 0.00 H new HETATM 0 HH12 DAR A 19 5.635 0.856 -6.342 1.00 0.00 H new HETATM 0 HH11 DAR A 19 4.695 0.223 -4.987 1.00 0.00 H new HETATM 0 HG3 DAR A 19 8.374 -2.880 -1.557 1.00 0.00 H new HETATM 0 HG2 DAR A 19 6.669 -2.907 -1.961 1.00 0.00 H new HETATM 0 HE DAR A 19 5.758 -0.930 -3.290 1.00 0.00 H new HETATM 0 HD3 DAR A 19 8.604 -0.781 -2.973 1.00 0.00 H new HETATM 0 HD2 DAR A 19 8.239 -2.252 -3.853 1.00 0.00 H new HETATM 0 HB3 DAR A 19 8.109 -0.660 -0.493 1.00 0.00 H new HETATM 0 HB2 DAR A 19 7.094 -1.878 0.254 1.00 0.00 H new HETATM 0 HA DAR A 19 6.183 0.200 -1.744 1.00 0.00 H new HETATM 0 H DAR A 19 4.858 -2.198 -1.038 1.00 0.00 H new HETATM 320 N DLY A 20 5.116 0.130 1.342 1.00 0.00 N HETATM 321 CA DLY A 20 4.821 0.969 2.489 1.00 0.00 C HETATM 322 C DLY A 20 3.967 2.164 2.058 1.00 0.00 C HETATM 323 O DLY A 20 4.213 3.286 2.476 1.00 0.00 O HETATM 324 CB DLY A 20 4.128 0.159 3.591 1.00 0.00 C HETATM 325 CG DLY A 20 3.854 0.945 4.866 1.00 0.00 C HETATM 326 CD DLY A 20 3.289 0.052 5.954 1.00 0.00 C HETATM 327 CE DLY A 20 3.055 0.822 7.245 1.00 0.00 C HETATM 328 NZ DLY A 20 2.047 1.895 7.092 1.00 0.00 N HETATM 0 HZ2 DLY A 20 1.803 2.483 7.889 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 1.597 2.047 6.189 1.00 0.00 H new HETATM 0 HG3 DLY A 20 4.777 1.408 5.216 1.00 0.00 H new HETATM 0 HG2 DLY A 20 3.153 1.752 4.654 1.00 0.00 H new HETATM 0 HE3 DLY A 20 2.729 0.131 8.022 1.00 0.00 H new HETATM 0 HE2 DLY A 20 3.996 1.258 7.580 1.00 0.00 H new HETATM 0 HD3 DLY A 20 2.350 -0.385 5.615 1.00 0.00 H new HETATM 0 HD2 DLY A 20 3.976 -0.773 6.141 1.00 0.00 H new HETATM 0 HB3 DLY A 20 3.184 -0.225 3.205 1.00 0.00 H new HETATM 0 HB2 DLY A 20 4.747 -0.704 3.836 1.00 0.00 H new HETATM 0 HA DLY A 20 5.758 1.347 2.899 1.00 0.00 H new HETATM 342 N DCY A 21 3.005 1.916 1.179 1.00 0.00 N HETATM 343 CA DCY A 21 2.147 2.970 0.653 1.00 0.00 C HETATM 344 C DCY A 21 2.946 4.023 -0.086 1.00 0.00 C HETATM 345 O DCY A 21 2.730 5.213 0.099 1.00 0.00 O HETATM 346 CB DCY A 21 1.059 2.405 -0.263 1.00 0.00 C HETATM 347 SG DCY A 21 -0.241 1.483 0.602 1.00 0.00 S HETATM 0 HB3 DCY A 21 0.601 3.227 -0.813 1.00 0.00 H new HETATM 0 HB2 DCY A 21 1.525 1.750 -0.999 1.00 0.00 H new HETATM 0 HA DCY A 21 1.667 3.440 1.512 1.00 0.00 H new HETATM 352 N DAR A 22 3.902 3.595 -0.886 1.00 0.00 N HETATM 353 CA DAR A 22 4.693 4.539 -1.653 1.00 0.00 C HETATM 354 CB DAR A 22 5.407 3.857 -2.821 1.00 0.00 C HETATM 355 CG DAR A 22 4.474 3.116 -3.776 1.00 0.00 C HETATM 356 CD DAR A 22 3.382 4.017 -4.361 1.00 0.00 C HETATM 357 NE DAR A 22 3.919 5.124 -5.178 1.00 0.00 N HETATM 358 CZ DAR A 22 3.227 5.778 -6.140 1.00 0.00 C HETATM 359 NH1 DAR A 22 1.991 5.399 -6.461 1.00 0.00 N HETATM 360 NH2 DAR A 22 3.789 6.789 -6.794 1.00 0.00 N HETATM 361 C DAR A 22 5.684 5.271 -0.759 1.00 0.00 C HETATM 362 O DAR A 22 6.058 6.400 -1.036 1.00 0.00 O HETATM 0 HH22 DAR A 22 3.266 7.281 -7.519 1.00 0.00 H new HETATM 0 HH21 DAR A 22 4.743 7.073 -6.571 1.00 0.00 H new HETATM 0 HH12 DAR A 22 1.477 5.898 -7.187 1.00 0.00 H new HETATM 0 HH11 DAR A 22 1.559 4.610 -5.981 1.00 0.00 H new HETATM 0 HG3 DAR A 22 5.060 2.689 -4.590 1.00 0.00 H new HETATM 0 HG2 DAR A 22 4.008 2.284 -3.248 1.00 0.00 H new HETATM 0 HE DAR A 22 4.881 5.417 -5.005 1.00 0.00 H new HETATM 0 HD3 DAR A 22 2.711 3.414 -4.973 1.00 0.00 H new HETATM 0 HD2 DAR A 22 2.786 4.430 -3.547 1.00 0.00 H new HETATM 0 HB3 DAR A 22 5.962 4.609 -3.383 1.00 0.00 H new HETATM 0 HB2 DAR A 22 6.138 3.152 -2.424 1.00 0.00 H new HETATM 0 HA DAR A 22 4.008 5.275 -2.074 1.00 0.00 H new HETATM 0 H DAR A 22 3.877 2.612 -1.157 1.00 0.00 H new HETATM 376 N DGL A 23 6.102 4.630 0.313 1.00 0.00 N HETATM 377 CA DGL A 23 7.001 5.258 1.262 1.00 0.00 C HETATM 378 C DGL A 23 6.256 6.317 2.093 1.00 0.00 C HETATM 379 O DGL A 23 6.735 7.446 2.268 1.00 0.00 O HETATM 380 CB DGL A 23 7.605 4.202 2.195 1.00 0.00 C HETATM 381 CG DGL A 23 8.659 4.732 3.163 1.00 0.00 C HETATM 382 CD DGL A 23 9.913 5.197 2.462 1.00 0.00 C HETATM 383 OE1 DGL A 23 10.887 4.414 2.387 1.00 0.00 O HETATM 384 OE2 DGL A 23 9.958 6.344 1.963 1.00 0.00 O HETATM 0 HG3 DGL A 23 8.239 5.560 3.734 1.00 0.00 H new HETATM 0 HG2 DGL A 23 8.916 3.950 3.878 1.00 0.00 H new HETATM 0 HE2 DGL A 23 10.888 6.576 1.760 1.00 0.00 H new HETATM 0 HB3 DGL A 23 6.801 3.743 2.771 1.00 0.00 H new HETATM 0 HB2 DGL A 23 8.052 3.414 1.588 1.00 0.00 H new HETATM 0 HA DGL A 23 7.801 5.746 0.705 1.00 0.00 H new HETATM 391 N DGL A 24 5.082 5.960 2.569 1.00 0.00 N HETATM 392 CA DGL A 24 4.326 6.813 3.472 1.00 0.00 C HETATM 393 C DGL A 24 3.479 7.870 2.769 1.00 0.00 C HETATM 394 O DGL A 24 3.340 8.979 3.278 1.00 0.00 O HETATM 395 CB DGL A 24 3.441 5.963 4.381 1.00 0.00 C HETATM 396 CG DGL A 24 4.207 4.977 5.251 1.00 0.00 C HETATM 397 CD DGL A 24 5.117 5.648 6.252 1.00 0.00 C HETATM 398 OE1 DGL A 24 6.250 5.998 5.909 1.00 0.00 O HETATM 399 OE2 DGL A 24 4.727 5.793 7.426 1.00 0.00 O HETATM 0 HG3 DGL A 24 3.497 4.344 5.783 1.00 0.00 H new HETATM 0 HG2 DGL A 24 4.800 4.323 4.612 1.00 0.00 H new HETATM 0 HB3 DGL A 24 2.860 6.623 5.025 1.00 0.00 H new HETATM 0 HB2 DGL A 24 2.730 5.412 3.765 1.00 0.00 H new HETATM 0 HA DGL A 24 5.067 7.356 4.058 1.00 0.00 H new ATOM 406 N SER A 25 2.925 7.553 1.619 1.00 0.00 N ATOM 407 CA SER A 25 2.008 8.464 0.979 1.00 0.00 C ATOM 408 C SER A 25 0.610 8.197 1.534 1.00 0.00 C ATOM 409 O SER A 25 -0.011 7.174 1.217 1.00 0.00 O ATOM 410 CB SER A 25 2.030 8.300 -0.556 1.00 0.00 C ATOM 411 OG SER A 25 3.325 8.582 -1.097 1.00 0.00 O ATOM 0 H SER A 25 3.092 6.682 1.115 1.00 0.00 H new ATOM 0 HA SER A 25 2.306 9.491 1.190 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.739 7.283 -0.818 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.294 8.968 -1.005 1.00 0.00 H new ATOM 0 HG SER A 25 3.305 8.467 -2.070 1.00 0.00 H new ATOM 417 N ASP A 26 0.143 9.080 2.403 1.00 0.00 N ATOM 418 CA ASP A 26 -1.160 8.932 3.032 1.00 0.00 C ATOM 419 C ASP A 26 -2.238 9.246 2.047 1.00 0.00 C ATOM 420 O ASP A 26 -2.658 10.401 1.899 1.00 0.00 O ATOM 421 CB ASP A 26 -1.341 9.823 4.278 1.00 0.00 C ATOM 422 CG ASP A 26 -0.381 9.524 5.393 1.00 0.00 C ATOM 423 OD1 ASP A 26 -0.601 8.559 6.140 1.00 0.00 O ATOM 424 OD2 ASP A 26 0.607 10.270 5.565 1.00 0.00 O ATOM 0 H ASP A 26 0.653 9.915 2.691 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.226 7.896 3.363 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.226 10.866 3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.359 9.707 4.649 1.00 0.00 H new TER 429 ASP A 26