USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, 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 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 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= -0.819 K(o=-0.82,f=-9.4!) USER MOD Single : A 1 ASN N :NH3+ -146:sc= -0.384 (180deg=-0.604) USER MOD Single : A 5 GLN : amide:sc= -1.63 X(o=-1.6,f=-2!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -35:sc= 0.0484 USER MOD Single : A 18 DGL OE2 : rot 166:sc= 0 USER MOD Single : A 23 DGL OE2 : rot 179:sc= -0.502 USER MOD Single : A 24 DGL OE2 : rot 179:sc= -0.642 USER MOD Single : A 25 SER OG : rot 88:sc= 0.96 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.449 8.547 0.881 1.00 0.00 N ATOM 2 CA ASN A 1 -3.469 8.640 -0.135 1.00 0.00 C ATOM 3 C ASN A 1 -4.486 7.522 0.085 1.00 0.00 C ATOM 4 O ASN A 1 -4.115 6.347 0.073 1.00 0.00 O ATOM 5 CB ASN A 1 -2.848 8.495 -1.522 1.00 0.00 C ATOM 6 CG ASN A 1 -3.878 8.525 -2.632 1.00 0.00 C ATOM 7 OD1 ASN A 1 -4.451 7.499 -2.983 1.00 0.00 O ATOM 8 ND2 ASN A 1 -4.096 9.673 -3.211 1.00 0.00 N ATOM 0 H3 ASN A 1 -2.121 9.501 1.132 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.957 9.612 -0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.128 9.298 -1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -2.295 7.557 -1.571 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -4.761 9.737 -3.982 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.602 10.507 -2.893 1.00 0.00 H new ATOM 15 N PRO A 2 -5.773 7.872 0.282 1.00 0.00 N ATOM 16 CA PRO A 2 -6.852 6.901 0.571 1.00 0.00 C ATOM 17 C PRO A 2 -6.919 5.725 -0.418 1.00 0.00 C ATOM 18 O PRO A 2 -7.089 4.563 -0.012 1.00 0.00 O ATOM 19 CB PRO A 2 -8.122 7.742 0.471 1.00 0.00 C ATOM 20 CG PRO A 2 -7.682 9.121 0.808 1.00 0.00 C ATOM 21 CD PRO A 2 -6.291 9.259 0.263 1.00 0.00 C ATOM 0 HA PRO A 2 -6.695 6.427 1.540 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.551 7.696 -0.530 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.887 7.389 1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.349 9.862 0.366 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.696 9.282 1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.294 9.672 -0.746 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.683 9.923 0.878 1.00 0.00 H new ATOM 29 N GLU A 3 -6.738 6.015 -1.693 1.00 0.00 N ATOM 30 CA GLU A 3 -6.826 4.999 -2.715 1.00 0.00 C ATOM 31 C GLU A 3 -5.639 4.048 -2.620 1.00 0.00 C ATOM 32 O GLU A 3 -5.804 2.826 -2.663 1.00 0.00 O ATOM 33 CB GLU A 3 -6.900 5.625 -4.094 1.00 0.00 C ATOM 34 CG GLU A 3 -7.110 4.623 -5.207 1.00 0.00 C ATOM 35 CD GLU A 3 -7.162 5.279 -6.544 1.00 0.00 C ATOM 36 OE1 GLU A 3 -6.103 5.461 -7.167 1.00 0.00 O ATOM 37 OE2 GLU A 3 -8.271 5.637 -7.002 1.00 0.00 O ATOM 0 H GLU A 3 -6.529 6.950 -2.042 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.741 4.429 -2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.714 6.349 -4.111 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -5.979 6.176 -4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.303 3.891 -5.193 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.038 4.078 -5.034 1.00 0.00 H new ATOM 44 N LEU A 4 -4.453 4.609 -2.444 1.00 0.00 N ATOM 45 CA LEU A 4 -3.250 3.821 -2.308 1.00 0.00 C ATOM 46 C LEU A 4 -3.319 2.959 -1.049 1.00 0.00 C ATOM 47 O LEU A 4 -2.871 1.814 -1.045 1.00 0.00 O ATOM 48 CB LEU A 4 -2.004 4.717 -2.265 1.00 0.00 C ATOM 49 CG LEU A 4 -1.765 5.634 -3.475 1.00 0.00 C ATOM 50 CD1 LEU A 4 -0.448 6.381 -3.329 1.00 0.00 C ATOM 51 CD2 LEU A 4 -1.789 4.849 -4.775 1.00 0.00 C ATOM 0 H LEU A 4 -4.303 5.617 -2.392 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.174 3.171 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.065 5.341 -1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.130 4.077 -2.146 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.576 6.361 -3.507 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.297 7.025 -4.195 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.473 6.989 -2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.371 5.665 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.617 5.526 -5.612 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.007 4.090 -4.756 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.760 4.368 -4.891 1.00 0.00 H new ATOM 63 N GLN A 5 -3.912 3.503 -0.006 1.00 0.00 N ATOM 64 CA GLN A 5 -4.053 2.803 1.258 1.00 0.00 C ATOM 65 C GLN A 5 -5.043 1.643 1.167 1.00 0.00 C ATOM 66 O GLN A 5 -4.753 0.531 1.646 1.00 0.00 O ATOM 67 CB GLN A 5 -4.415 3.768 2.379 1.00 0.00 C ATOM 68 CG GLN A 5 -3.306 4.762 2.678 1.00 0.00 C ATOM 69 CD GLN A 5 -3.647 5.763 3.765 1.00 0.00 C ATOM 70 OE1 GLN A 5 -2.757 6.211 4.497 1.00 0.00 O ATOM 71 NE2 GLN A 5 -4.897 6.135 3.881 1.00 0.00 N ATOM 0 H GLN A 5 -4.310 4.442 -0.009 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.084 2.365 1.497 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.320 4.311 2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.642 3.201 3.282 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.411 4.214 2.972 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.062 5.304 1.764 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.605 5.744 3.259 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.163 6.815 4.593 1.00 0.00 H new ATOM 80 N ARG A 6 -6.194 1.865 0.528 1.00 0.00 N ATOM 81 CA ARG A 6 -7.166 0.778 0.370 1.00 0.00 C ATOM 82 C ARG A 6 -6.635 -0.274 -0.596 1.00 0.00 C ATOM 83 O ARG A 6 -6.983 -1.442 -0.504 1.00 0.00 O ATOM 84 CB ARG A 6 -8.563 1.260 -0.064 1.00 0.00 C ATOM 85 CG ARG A 6 -8.620 1.961 -1.406 1.00 0.00 C ATOM 86 CD ARG A 6 -10.053 2.242 -1.825 1.00 0.00 C ATOM 87 NE ARG A 6 -10.817 0.998 -2.062 1.00 0.00 N ATOM 88 CZ ARG A 6 -12.107 0.940 -2.445 1.00 0.00 C ATOM 89 NH1 ARG A 6 -12.837 2.054 -2.547 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.666 -0.242 -2.698 1.00 0.00 N ATOM 0 H ARG A 6 -6.472 2.759 0.122 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.293 0.334 1.357 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.233 0.400 -0.093 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.948 1.938 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.065 2.897 -1.353 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.133 1.344 -2.161 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.548 2.829 -1.051 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.053 2.846 -2.733 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.328 0.113 -1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.418 2.959 -2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.813 1.999 -2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.118 -1.097 -2.601 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.642 -0.293 -2.988 1.00 0.00 H new ATOM 104 N LYS A 7 -5.763 0.158 -1.498 1.00 0.00 N ATOM 105 CA LYS A 7 -5.109 -0.725 -2.451 1.00 0.00 C ATOM 106 C LYS A 7 -4.292 -1.761 -1.673 1.00 0.00 C ATOM 107 O LYS A 7 -4.385 -2.967 -1.915 1.00 0.00 O ATOM 108 CB LYS A 7 -4.176 0.108 -3.342 1.00 0.00 C ATOM 109 CG LYS A 7 -3.658 -0.587 -4.582 1.00 0.00 C ATOM 110 CD LYS A 7 -4.787 -0.850 -5.558 1.00 0.00 C ATOM 111 CE LYS A 7 -4.273 -1.363 -6.885 1.00 0.00 C ATOM 112 NZ LYS A 7 -5.372 -1.619 -7.831 1.00 0.00 N ATOM 0 H LYS A 7 -5.489 1.136 -1.588 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.847 -1.230 -3.074 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.706 1.010 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.323 0.428 -2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.895 0.028 -5.058 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.182 -1.528 -4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.476 -1.577 -5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.352 0.069 -5.717 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.585 -0.635 -7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.708 -2.281 -6.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.982 -1.969 -8.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.015 -2.332 -7.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.896 -0.737 -8.002 1.00 0.00 H new ATOM 126 N CYS A 8 -3.545 -1.277 -0.697 1.00 0.00 N ATOM 127 CA CYS A 8 -2.726 -2.130 0.146 1.00 0.00 C ATOM 128 C CYS A 8 -3.590 -3.013 1.024 1.00 0.00 C ATOM 129 O CYS A 8 -3.214 -4.118 1.344 1.00 0.00 O ATOM 130 CB CYS A 8 -1.818 -1.294 1.021 1.00 0.00 C ATOM 131 SG CYS A 8 -0.773 -0.148 0.107 1.00 0.00 S ATOM 0 H CYS A 8 -3.489 -0.285 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.122 -2.760 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.428 -0.730 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.184 -1.958 1.609 1.00 0.00 H new ATOM 136 N LYS A 9 -4.763 -2.531 1.385 1.00 0.00 N ATOM 137 CA LYS A 9 -5.658 -3.296 2.225 1.00 0.00 C ATOM 138 C LYS A 9 -6.303 -4.419 1.420 1.00 0.00 C ATOM 139 O LYS A 9 -6.621 -5.483 1.958 1.00 0.00 O ATOM 140 CB LYS A 9 -6.710 -2.385 2.866 1.00 0.00 C ATOM 141 CG LYS A 9 -7.623 -3.098 3.858 1.00 0.00 C ATOM 142 CD LYS A 9 -8.568 -2.143 4.568 1.00 0.00 C ATOM 143 CE LYS A 9 -7.802 -1.148 5.421 1.00 0.00 C ATOM 144 NZ LYS A 9 -8.689 -0.248 6.168 1.00 0.00 N ATOM 0 H LYS A 9 -5.116 -1.615 1.109 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.084 -3.749 3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.204 -1.566 3.377 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.320 -1.942 2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.204 -3.856 3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.015 -3.619 4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.170 -1.609 3.833 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.258 -2.708 5.195 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.165 -1.689 6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.144 -0.558 4.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.118 0.411 6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.279 0.290 5.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.299 -0.806 6.798 1.00 0.00 H new ATOM 158 N GLU A 10 -6.471 -4.178 0.133 1.00 0.00 N ATOM 159 CA GLU A 10 -7.006 -5.154 -0.772 1.00 0.00 C ATOM 160 C GLU A 10 -5.949 -6.238 -1.037 1.00 0.00 C ATOM 161 O GLU A 10 -6.262 -7.429 -1.116 1.00 0.00 O ATOM 162 CB GLU A 10 -7.418 -4.461 -2.073 1.00 0.00 C ATOM 163 CG GLU A 10 -8.147 -5.351 -3.046 1.00 0.00 C ATOM 164 CD GLU A 10 -9.408 -5.919 -2.454 1.00 0.00 C ATOM 165 OE1 GLU A 10 -10.427 -5.211 -2.402 1.00 0.00 O ATOM 166 OE2 GLU A 10 -9.407 -7.089 -2.028 1.00 0.00 O ATOM 0 H GLU A 10 -6.235 -3.289 -0.308 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.885 -5.629 -0.337 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.054 -3.609 -1.832 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.526 -4.066 -2.559 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.392 -4.783 -3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.492 -6.166 -3.353 1.00 0.00 H new ATOM 173 N LEU A 11 -4.707 -5.810 -1.168 1.00 0.00 N ATOM 174 CA LEU A 11 -3.585 -6.722 -1.364 1.00 0.00 C ATOM 175 C LEU A 11 -3.257 -7.490 -0.092 1.00 0.00 C ATOM 176 O LEU A 11 -2.882 -8.672 -0.133 1.00 0.00 O ATOM 177 CB LEU A 11 -2.348 -5.951 -1.832 1.00 0.00 C ATOM 178 CG LEU A 11 -2.400 -5.385 -3.245 1.00 0.00 C ATOM 179 CD1 LEU A 11 -1.159 -4.554 -3.526 1.00 0.00 C ATOM 180 CD2 LEU A 11 -2.516 -6.519 -4.251 1.00 0.00 C ATOM 0 H LEU A 11 -4.444 -4.825 -1.142 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.878 -7.441 -2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.176 -5.127 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.485 -6.613 -1.760 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.274 -4.741 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.210 -4.156 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.104 -3.730 -2.815 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.272 -5.179 -3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.553 -6.108 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.652 -7.177 -4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.426 -7.086 -4.057 1.00 0.00 H new HETATM 192 N DAS A 12 -3.370 -6.826 1.019 1.00 0.00 N HETATM 193 CA DAS A 12 -3.063 -7.411 2.298 1.00 0.00 C HETATM 194 C DAS A 12 -1.662 -7.037 2.677 1.00 0.00 C HETATM 195 O DAS A 12 -1.388 -5.886 2.970 1.00 0.00 O HETATM 196 CB DAS A 12 -4.032 -6.948 3.379 1.00 0.00 C HETATM 197 CG DAS A 12 -3.667 -7.503 4.733 1.00 0.00 C HETATM 198 OD1 DAS A 12 -3.904 -8.704 4.978 1.00 0.00 O HETATM 199 OD2 DAS A 12 -3.156 -6.754 5.581 1.00 0.00 O HETATM 0 HB3 DAS A 12 -4.036 -5.859 3.422 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -5.043 -7.260 3.119 1.00 0.00 H new HETATM 0 HA DAS A 12 -3.160 -8.494 2.215 1.00 0.00 H new ATOM 204 N THR A 13 -0.778 -7.989 2.639 1.00 0.00 N ATOM 205 CA THR A 13 0.604 -7.719 2.907 1.00 0.00 C ATOM 206 C THR A 13 1.381 -7.741 1.573 1.00 0.00 C ATOM 207 O THR A 13 2.544 -7.323 1.490 1.00 0.00 O ATOM 208 CB THR A 13 1.189 -8.740 3.935 1.00 0.00 C ATOM 209 OG1 THR A 13 2.504 -8.344 4.363 1.00 0.00 O ATOM 210 CG2 THR A 13 1.249 -10.146 3.358 1.00 0.00 C ATOM 0 H THR A 13 -0.990 -8.963 2.424 1.00 0.00 H new ATOM 0 HA THR A 13 0.704 -6.733 3.360 1.00 0.00 H new ATOM 0 HB THR A 13 0.517 -8.745 4.793 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.979 -7.924 3.616 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.661 -10.827 4.102 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.245 -10.471 3.086 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.884 -10.149 2.472 1.00 0.00 H new ATOM 218 N ARG A 14 0.687 -8.174 0.524 1.00 0.00 N ATOM 219 CA ARG A 14 1.251 -8.304 -0.810 1.00 0.00 C ATOM 220 C ARG A 14 1.674 -6.947 -1.363 1.00 0.00 C ATOM 221 O ARG A 14 1.076 -5.919 -1.028 1.00 0.00 O ATOM 222 CB ARG A 14 0.256 -9.001 -1.745 1.00 0.00 C ATOM 223 CG ARG A 14 0.000 -10.443 -1.366 1.00 0.00 C ATOM 224 CD ARG A 14 -1.033 -11.097 -2.260 1.00 0.00 C ATOM 225 NE ARG A 14 -1.227 -12.504 -1.897 1.00 0.00 N ATOM 226 CZ ARG A 14 -2.328 -13.229 -2.154 1.00 0.00 C ATOM 227 NH1 ARG A 14 -3.331 -12.698 -2.839 1.00 0.00 N ATOM 228 NH2 ARG A 14 -2.400 -14.495 -1.744 1.00 0.00 N ATOM 0 H ARG A 14 -0.294 -8.447 0.580 1.00 0.00 H new ATOM 0 HA ARG A 14 2.146 -8.922 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.687 -8.455 -1.735 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.636 -8.961 -2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.934 -11.003 -1.423 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.337 -10.490 -0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.980 -10.563 -2.179 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.716 -11.027 -3.300 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.463 -12.971 -1.409 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.268 -11.736 -3.173 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.166 -13.251 -3.033 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.620 -14.912 -1.236 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.235 -15.047 -1.938 1.00 0.00 H new HETATM 242 N DPR A 15 2.738 -6.911 -2.175 1.00 0.00 N HETATM 243 CA DPR A 15 3.244 -5.668 -2.722 1.00 0.00 C HETATM 244 CB DPR A 15 4.091 -6.126 -3.906 1.00 0.00 C HETATM 245 CG DPR A 15 4.592 -7.470 -3.518 1.00 0.00 C HETATM 246 CD DPR A 15 3.530 -8.082 -2.639 1.00 0.00 C HETATM 247 C DPR A 15 4.103 -4.935 -1.696 1.00 0.00 C HETATM 248 O DPR A 15 4.417 -3.769 -1.859 1.00 0.00 O HETATM 0 HG3 DPR A 15 4.771 -8.087 -4.399 1.00 0.00 H new HETATM 0 HG2 DPR A 15 5.540 -7.392 -2.985 1.00 0.00 H new HETATM 0 HD3 DPR A 15 3.968 -8.626 -1.802 1.00 0.00 H new HETATM 0 HD2 DPR A 15 2.912 -8.790 -3.191 1.00 0.00 H new HETATM 0 HB3 DPR A 15 3.500 -6.173 -4.820 1.00 0.00 H new HETATM 0 HB2 DPR A 15 4.914 -5.436 -4.094 1.00 0.00 H new HETATM 0 HA DPR A 15 2.454 -4.972 -3.004 1.00 0.00 H new HETATM 256 N DGL A 16 4.433 -5.622 -0.613 1.00 0.00 N HETATM 257 CA DGL A 16 5.269 -5.062 0.417 1.00 0.00 C HETATM 258 C DGL A 16 4.470 -4.001 1.176 1.00 0.00 C HETATM 259 O DGL A 16 4.989 -2.941 1.557 1.00 0.00 O HETATM 260 CB DGL A 16 5.747 -6.171 1.349 1.00 0.00 C HETATM 261 CG DGL A 16 6.898 -5.769 2.235 1.00 0.00 C HETATM 262 CD DGL A 16 8.085 -5.332 1.427 1.00 0.00 C HETATM 263 OE1 DGL A 16 8.319 -4.127 1.297 1.00 0.00 O HETATM 264 OE2 DGL A 16 8.786 -6.186 0.871 1.00 0.00 O HETATM 0 HG3 DGL A 16 6.586 -4.958 2.894 1.00 0.00 H new HETATM 0 HG2 DGL A 16 7.179 -6.608 2.872 1.00 0.00 H new HETATM 0 HB3 DGL A 16 4.914 -6.491 1.975 1.00 0.00 H new HETATM 0 HB2 DGL A 16 6.045 -7.032 0.751 1.00 0.00 H new HETATM 0 HA DGL A 16 6.150 -4.591 -0.020 1.00 0.00 H new HETATM 271 N DAL A 17 3.189 -4.274 1.354 1.00 0.00 N HETATM 272 CA DAL A 17 2.294 -3.315 1.967 1.00 0.00 C HETATM 273 CB DAL A 17 0.955 -3.939 2.261 1.00 0.00 C HETATM 274 C DAL A 17 2.131 -2.122 1.046 1.00 0.00 C HETATM 275 O DAL A 17 2.090 -0.983 1.497 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.506 -4.292 1.332 1.00 0.00 H new HETATM 0 HB2 DAL A 17 1.087 -4.779 2.943 1.00 0.00 H new HETATM 0 HB1 DAL A 17 0.301 -3.198 2.721 1.00 0.00 H new HETATM 0 HA DAL A 17 2.723 -2.987 2.914 1.00 0.00 H new HETATM 0 H DAL A 17 2.872 -5.228 1.179 1.00 0.00 H new HETATM 281 N DGL A 18 2.087 -2.402 -0.262 1.00 0.00 N HETATM 282 CA DGL A 18 1.986 -1.364 -1.272 1.00 0.00 C HETATM 283 C DGL A 18 3.195 -0.445 -1.176 1.00 0.00 C HETATM 284 O DGL A 18 3.053 0.773 -1.175 1.00 0.00 O HETATM 285 CB DGL A 18 1.872 -1.965 -2.678 1.00 0.00 C HETATM 286 CG DGL A 18 1.743 -0.926 -3.778 1.00 0.00 C HETATM 287 CD DGL A 18 1.662 -1.526 -5.150 1.00 0.00 C HETATM 288 OE1 DGL A 18 0.551 -1.695 -5.671 1.00 0.00 O HETATM 289 OE2 DGL A 18 2.721 -1.832 -5.739 1.00 0.00 O HETATM 0 HG3 DGL A 18 0.852 -0.325 -3.598 1.00 0.00 H new HETATM 0 HG2 DGL A 18 2.598 -0.251 -3.733 1.00 0.00 H new HETATM 0 HE2 DGL A 18 2.515 -2.412 -6.502 1.00 0.00 H new HETATM 0 HB3 DGL A 18 2.751 -2.580 -2.873 1.00 0.00 H new HETATM 0 HB2 DGL A 18 1.006 -2.626 -2.712 1.00 0.00 H new HETATM 0 HA DGL A 18 1.079 -0.787 -1.090 1.00 0.00 H new HETATM 296 N DAR A 19 4.371 -1.049 -1.041 1.00 0.00 N HETATM 297 CA DAR A 19 5.635 -0.322 -0.882 1.00 0.00 C HETATM 298 CB DAR A 19 6.813 -1.292 -0.766 1.00 0.00 C HETATM 299 CG DAR A 19 7.030 -2.147 -1.990 1.00 0.00 C HETATM 300 CD DAR A 19 8.137 -3.156 -1.776 1.00 0.00 C HETATM 301 NE DAR A 19 8.291 -4.030 -2.939 1.00 0.00 N HETATM 302 CZ DAR A 19 8.833 -5.251 -2.938 1.00 0.00 C HETATM 303 NH1 DAR A 19 8.947 -5.911 -4.082 1.00 0.00 N HETATM 304 NH2 DAR A 19 9.220 -5.824 -1.802 1.00 0.00 N HETATM 305 C DAR A 19 5.584 0.571 0.347 1.00 0.00 C HETATM 306 O DAR A 19 5.998 1.733 0.301 1.00 0.00 O HETATM 0 HH22 DAR A 19 9.632 -6.757 -1.816 1.00 0.00 H new HETATM 0 HH21 DAR A 19 9.104 -5.331 -0.917 1.00 0.00 H new HETATM 0 HH12 DAR A 19 9.359 -6.844 -4.094 1.00 0.00 H new HETATM 0 HH11 DAR A 19 8.623 -5.486 -4.951 1.00 0.00 H new HETATM 0 HG3 DAR A 19 6.105 -2.668 -2.239 1.00 0.00 H new HETATM 0 HG2 DAR A 19 7.276 -1.511 -2.840 1.00 0.00 H new HETATM 0 HE DAR A 19 7.953 -3.674 -3.833 1.00 0.00 H new HETATM 0 HD3 DAR A 19 9.075 -2.635 -1.583 1.00 0.00 H new HETATM 0 HD2 DAR A 19 7.919 -3.757 -0.893 1.00 0.00 H new HETATM 0 HB3 DAR A 19 7.721 -0.722 -0.569 1.00 0.00 H new HETATM 0 HB2 DAR A 19 6.651 -1.942 0.094 1.00 0.00 H new HETATM 0 HA DAR A 19 5.778 0.297 -1.768 1.00 0.00 H new HETATM 0 H DAR A 19 4.368 -2.069 -1.061 1.00 0.00 H new HETATM 320 N DLY A 20 5.045 0.030 1.439 1.00 0.00 N HETATM 321 CA DLY A 20 4.869 0.791 2.670 1.00 0.00 C HETATM 322 C DLY A 20 3.997 2.025 2.400 1.00 0.00 C HETATM 323 O DLY A 20 4.332 3.142 2.821 1.00 0.00 O HETATM 324 CB DLY A 20 4.216 -0.069 3.763 1.00 0.00 C HETATM 325 CG DLY A 20 4.111 0.633 5.111 1.00 0.00 C HETATM 326 CD DLY A 20 5.477 0.790 5.758 1.00 0.00 C HETATM 327 CE DLY A 20 5.429 1.734 6.948 1.00 0.00 C HETATM 328 NZ DLY A 20 5.219 3.130 6.518 1.00 0.00 N HETATM 0 HZ2 DLY A 20 5.166 3.875 7.213 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 5.127 3.350 5.526 1.00 0.00 H new HETATM 0 HG3 DLY A 20 3.654 1.614 4.978 1.00 0.00 H new HETATM 0 HG2 DLY A 20 3.457 0.063 5.771 1.00 0.00 H new HETATM 0 HE3 DLY A 20 4.626 1.434 7.621 1.00 0.00 H new HETATM 0 HE2 DLY A 20 6.360 1.661 7.511 1.00 0.00 H new HETATM 0 HD3 DLY A 20 5.841 -0.185 6.081 1.00 0.00 H new HETATM 0 HD2 DLY A 20 6.187 1.167 5.022 1.00 0.00 H new HETATM 0 HB3 DLY A 20 3.218 -0.361 3.436 1.00 0.00 H new HETATM 0 HB2 DLY A 20 4.792 -0.986 3.884 1.00 0.00 H new HETATM 0 HA DLY A 20 5.853 1.104 3.018 1.00 0.00 H new HETATM 342 N DCY A 21 2.899 1.817 1.675 1.00 0.00 N HETATM 343 CA DCY A 21 1.996 2.898 1.309 1.00 0.00 C HETATM 344 C DCY A 21 2.699 3.912 0.438 1.00 0.00 C HETATM 345 O DCY A 21 2.492 5.093 0.590 1.00 0.00 O HETATM 346 CB DCY A 21 0.774 2.378 0.569 1.00 0.00 C HETATM 347 SG DCY A 21 -0.233 1.206 1.506 1.00 0.00 S HETATM 0 HB3 DCY A 21 0.151 3.225 0.284 1.00 0.00 H new HETATM 0 HB2 DCY A 21 1.101 1.899 -0.354 1.00 0.00 H new HETATM 0 HA DCY A 21 1.674 3.370 2.237 1.00 0.00 H new HETATM 352 N DAR A 22 3.547 3.442 -0.466 1.00 0.00 N HETATM 353 CA DAR A 22 4.272 4.328 -1.358 1.00 0.00 C HETATM 354 CB DAR A 22 5.101 3.558 -2.392 1.00 0.00 C HETATM 355 CG DAR A 22 4.325 2.600 -3.291 1.00 0.00 C HETATM 356 CD DAR A 22 3.114 3.252 -3.942 1.00 0.00 C HETATM 357 NE DAR A 22 3.426 4.525 -4.603 1.00 0.00 N HETATM 358 CZ DAR A 22 2.596 5.178 -5.417 1.00 0.00 C HETATM 359 NH1 DAR A 22 1.508 4.582 -5.880 1.00 0.00 N HETATM 360 NH2 DAR A 22 2.878 6.408 -5.798 1.00 0.00 N HETATM 361 C DAR A 22 5.185 5.234 -0.559 1.00 0.00 C HETATM 362 O DAR A 22 5.230 6.445 -0.799 1.00 0.00 O HETATM 0 HH22 DAR A 22 2.243 6.907 -6.421 1.00 0.00 H new HETATM 0 HH21 DAR A 22 3.731 6.860 -5.470 1.00 0.00 H new HETATM 0 HH12 DAR A 22 0.876 5.086 -6.502 1.00 0.00 H new HETATM 0 HH11 DAR A 22 1.302 3.619 -5.614 1.00 0.00 H new HETATM 0 HG3 DAR A 22 4.989 2.220 -4.068 1.00 0.00 H new HETATM 0 HG2 DAR A 22 3.998 1.742 -2.703 1.00 0.00 H new HETATM 0 HE DAR A 22 4.342 4.939 -4.427 1.00 0.00 H new HETATM 0 HD3 DAR A 22 2.690 2.565 -4.674 1.00 0.00 H new HETATM 0 HD2 DAR A 22 2.350 3.422 -3.184 1.00 0.00 H new HETATM 0 HB3 DAR A 22 5.618 4.280 -3.024 1.00 0.00 H new HETATM 0 HB2 DAR A 22 5.867 2.990 -1.864 1.00 0.00 H new HETATM 0 HA DAR A 22 3.531 4.920 -1.896 1.00 0.00 H new HETATM 0 H DAR A 22 3.628 2.431 -0.574 1.00 0.00 H new HETATM 376 N DGL A 23 5.874 4.635 0.394 1.00 0.00 N HETATM 377 CA DGL A 23 6.784 5.315 1.298 1.00 0.00 C HETATM 378 C DGL A 23 6.087 6.464 2.034 1.00 0.00 C HETATM 379 O DGL A 23 6.498 7.630 1.935 1.00 0.00 O HETATM 380 CB DGL A 23 7.309 4.296 2.317 1.00 0.00 C HETATM 381 CG DGL A 23 8.146 4.878 3.439 1.00 0.00 C HETATM 382 CD DGL A 23 8.496 3.844 4.472 1.00 0.00 C HETATM 383 OE1 DGL A 23 9.616 3.301 4.434 1.00 0.00 O HETATM 384 OE2 DGL A 23 7.650 3.544 5.343 1.00 0.00 O HETATM 0 HG3 DGL A 23 9.061 5.303 3.026 1.00 0.00 H new HETATM 0 HG2 DGL A 23 7.601 5.694 3.913 1.00 0.00 H new HETATM 0 HE2 DGL A 23 8.019 2.854 5.934 1.00 0.00 H new HETATM 0 HB3 DGL A 23 6.459 3.772 2.754 1.00 0.00 H new HETATM 0 HB2 DGL A 23 7.905 3.552 1.789 1.00 0.00 H new HETATM 0 HA DGL A 23 7.604 5.740 0.719 1.00 0.00 H new HETATM 391 N DGL A 24 5.023 6.140 2.731 1.00 0.00 N HETATM 392 CA DGL A 24 4.345 7.106 3.568 1.00 0.00 C HETATM 393 C DGL A 24 3.402 8.017 2.790 1.00 0.00 C HETATM 394 O DGL A 24 3.296 9.207 3.089 1.00 0.00 O HETATM 395 CB DGL A 24 3.620 6.404 4.718 1.00 0.00 C HETATM 396 CG DGL A 24 2.590 5.379 4.283 1.00 0.00 C HETATM 397 CD DGL A 24 2.005 4.646 5.445 1.00 0.00 C HETATM 398 OE1 DGL A 24 0.922 5.035 5.932 1.00 0.00 O HETATM 399 OE2 DGL A 24 2.622 3.667 5.915 1.00 0.00 O HETATM 0 HG3 DGL A 24 1.793 5.877 3.731 1.00 0.00 H new HETATM 0 HG2 DGL A 24 3.053 4.666 3.601 1.00 0.00 H new HETATM 0 HE2 DGL A 24 2.125 3.302 6.677 1.00 0.00 H new HETATM 0 HB3 DGL A 24 4.359 5.911 5.349 1.00 0.00 H new HETATM 0 HB2 DGL A 24 3.127 7.157 5.333 1.00 0.00 H new HETATM 0 HA DGL A 24 5.114 7.758 3.983 1.00 0.00 H new ATOM 406 N SER A 25 2.753 7.493 1.798 1.00 0.00 N ATOM 407 CA SER A 25 1.779 8.244 1.080 1.00 0.00 C ATOM 408 C SER A 25 0.395 7.932 1.639 1.00 0.00 C ATOM 409 O SER A 25 -0.153 6.852 1.431 1.00 0.00 O ATOM 410 CB SER A 25 1.872 7.969 -0.418 1.00 0.00 C ATOM 411 OG SER A 25 3.153 8.359 -0.914 1.00 0.00 O ATOM 0 H SER A 25 2.884 6.537 1.466 1.00 0.00 H new ATOM 0 HA SER A 25 1.969 9.309 1.210 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.707 6.909 -0.611 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.089 8.515 -0.944 1.00 0.00 H new ATOM 0 HG SER A 25 3.782 7.614 -0.817 1.00 0.00 H new ATOM 417 N ASP A 26 -0.146 8.885 2.357 1.00 0.00 N ATOM 418 CA ASP A 26 -1.443 8.782 3.049 1.00 0.00 C ATOM 419 C ASP A 26 -2.620 8.995 2.094 1.00 0.00 C ATOM 420 O ASP A 26 -3.678 9.490 2.479 1.00 0.00 O ATOM 421 CB ASP A 26 -1.498 9.801 4.202 1.00 0.00 C ATOM 422 CG ASP A 26 -1.240 11.216 3.748 1.00 0.00 C ATOM 423 OD1 ASP A 26 -0.053 11.567 3.529 1.00 0.00 O ATOM 424 OD2 ASP A 26 -2.195 11.996 3.604 1.00 0.00 O ATOM 0 H ASP A 26 0.305 9.790 2.491 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.530 7.772 3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.477 9.751 4.678 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.762 9.527 4.957 1.00 0.00 H new TER 429 ASP A 26