USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, 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 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= -0.719 K(o=-0.72,f=-7.8!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.311 K(o=-0.31,f=-0.86) USER MOD Single : A 7 LYS NZ :NH3+ 161:sc= 1.14 (180deg=0.447) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0483) USER MOD Single : A 12 DAS OD2 : rot 177:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.741 USER MOD Single : A 23 DGL OE2 : rot 100:sc= 0.967 USER MOD Single : A 25 SER OG : rot 180:sc=-0.00305 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.732 8.554 1.488 1.00 0.00 N ATOM 2 CA ASN A 1 -3.690 8.669 0.413 1.00 0.00 C ATOM 3 C ASN A 1 -4.682 7.524 0.497 1.00 0.00 C ATOM 4 O ASN A 1 -4.269 6.362 0.576 1.00 0.00 O ATOM 5 CB ASN A 1 -2.990 8.648 -0.951 1.00 0.00 C ATOM 6 CG ASN A 1 -3.973 8.798 -2.104 1.00 0.00 C ATOM 7 OD1 ASN A 1 -4.510 7.822 -2.602 1.00 0.00 O ATOM 8 ND2 ASN A 1 -4.220 10.008 -2.524 1.00 0.00 N ATOM 0 H3 ASN A 1 -2.051 9.338 1.432 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.213 9.620 0.514 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.257 9.453 -0.994 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -2.442 7.712 -1.062 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -4.878 10.158 -3.289 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.755 10.804 -2.087 1.00 0.00 H new ATOM 15 N PRO A 2 -5.997 7.823 0.465 1.00 0.00 N ATOM 16 CA PRO A 2 -7.064 6.807 0.586 1.00 0.00 C ATOM 17 C PRO A 2 -6.974 5.698 -0.475 1.00 0.00 C ATOM 18 O PRO A 2 -7.174 4.522 -0.174 1.00 0.00 O ATOM 19 CB PRO A 2 -8.347 7.621 0.392 1.00 0.00 C ATOM 20 CG PRO A 2 -7.978 8.998 0.784 1.00 0.00 C ATOM 21 CD PRO A 2 -6.570 9.181 0.326 1.00 0.00 C ATOM 0 HA PRO A 2 -7.003 6.280 1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.689 7.581 -0.642 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.158 7.236 1.011 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.640 9.729 0.319 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.060 9.134 1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.523 9.536 -0.704 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.037 9.909 0.938 1.00 0.00 H new ATOM 29 N GLU A 3 -6.631 6.067 -1.698 1.00 0.00 N ATOM 30 CA GLU A 3 -6.550 5.110 -2.791 1.00 0.00 C ATOM 31 C GLU A 3 -5.377 4.162 -2.602 1.00 0.00 C ATOM 32 O GLU A 3 -5.507 2.947 -2.811 1.00 0.00 O ATOM 33 CB GLU A 3 -6.480 5.823 -4.132 1.00 0.00 C ATOM 34 CG GLU A 3 -7.741 6.595 -4.445 1.00 0.00 C ATOM 35 CD GLU A 3 -7.628 7.426 -5.682 1.00 0.00 C ATOM 36 OE1 GLU A 3 -7.757 6.889 -6.798 1.00 0.00 O ATOM 37 OE2 GLU A 3 -7.416 8.646 -5.560 1.00 0.00 O ATOM 0 H GLU A 3 -6.403 7.026 -1.960 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.460 4.510 -2.783 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.630 6.506 -4.133 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.301 5.091 -4.920 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.569 5.896 -4.559 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.983 7.241 -3.601 1.00 0.00 H new ATOM 44 N LEU A 4 -4.247 4.699 -2.192 1.00 0.00 N ATOM 45 CA LEU A 4 -3.076 3.883 -1.910 1.00 0.00 C ATOM 46 C LEU A 4 -3.332 2.976 -0.708 1.00 0.00 C ATOM 47 O LEU A 4 -2.943 1.813 -0.700 1.00 0.00 O ATOM 48 CB LEU A 4 -1.812 4.737 -1.697 1.00 0.00 C ATOM 49 CG LEU A 4 -1.086 5.270 -2.958 1.00 0.00 C ATOM 50 CD1 LEU A 4 -1.942 6.224 -3.766 1.00 0.00 C ATOM 51 CD2 LEU A 4 0.224 5.931 -2.576 1.00 0.00 C ATOM 0 H LEU A 4 -4.111 5.699 -2.045 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.894 3.259 -2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.085 5.593 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.099 4.145 -1.124 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.884 4.408 -3.594 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.383 6.566 -4.637 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.847 5.712 -4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.213 7.081 -3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.721 6.300 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.028 6.764 -1.901 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.866 5.205 -2.078 1.00 0.00 H new ATOM 63 N GLN A 5 -4.029 3.501 0.274 1.00 0.00 N ATOM 64 CA GLN A 5 -4.379 2.735 1.451 1.00 0.00 C ATOM 65 C GLN A 5 -5.338 1.594 1.138 1.00 0.00 C ATOM 66 O GLN A 5 -5.140 0.467 1.610 1.00 0.00 O ATOM 67 CB GLN A 5 -4.919 3.638 2.549 1.00 0.00 C ATOM 68 CG GLN A 5 -3.837 4.428 3.253 1.00 0.00 C ATOM 69 CD GLN A 5 -2.911 3.517 4.032 1.00 0.00 C ATOM 70 OE1 GLN A 5 -1.917 3.021 3.517 1.00 0.00 O ATOM 71 NE2 GLN A 5 -3.236 3.277 5.269 1.00 0.00 N ATOM 0 H GLN A 5 -4.368 4.463 0.281 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.462 2.273 1.817 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.644 4.329 2.119 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.452 3.031 3.281 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.262 4.995 2.521 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.293 5.151 3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.071 3.706 5.669 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.656 2.660 5.838 1.00 0.00 H new ATOM 80 N ARG A 6 -6.354 1.857 0.320 1.00 0.00 N ATOM 81 CA ARG A 6 -7.312 0.813 -0.038 1.00 0.00 C ATOM 82 C ARG A 6 -6.646 -0.249 -0.910 1.00 0.00 C ATOM 83 O ARG A 6 -7.039 -1.408 -0.881 1.00 0.00 O ATOM 84 CB ARG A 6 -8.570 1.370 -0.714 1.00 0.00 C ATOM 85 CG ARG A 6 -8.362 1.897 -2.107 1.00 0.00 C ATOM 86 CD ARG A 6 -9.634 2.472 -2.678 1.00 0.00 C ATOM 87 NE ARG A 6 -9.452 2.895 -4.067 1.00 0.00 N ATOM 88 CZ ARG A 6 -10.134 3.876 -4.674 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.032 4.595 -4.002 1.00 0.00 N ATOM 90 NH2 ARG A 6 -9.897 4.143 -5.943 1.00 0.00 N ATOM 0 H ARG A 6 -6.534 2.768 -0.102 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.641 0.349 0.892 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.324 0.584 -0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.972 2.172 -0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.588 2.665 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.004 1.094 -2.751 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.428 1.727 -2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.953 3.323 -2.076 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.749 2.403 -4.618 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.206 4.401 -3.016 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.546 5.339 -4.474 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.199 3.604 -6.456 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.412 4.888 -6.412 1.00 0.00 H new ATOM 104 N LYS A 7 -5.621 0.164 -1.673 1.00 0.00 N ATOM 105 CA LYS A 7 -4.803 -0.759 -2.456 1.00 0.00 C ATOM 106 C LYS A 7 -4.216 -1.796 -1.526 1.00 0.00 C ATOM 107 O LYS A 7 -4.328 -2.989 -1.759 1.00 0.00 O ATOM 108 CB LYS A 7 -3.661 0.009 -3.180 1.00 0.00 C ATOM 109 CG LYS A 7 -2.487 -0.864 -3.678 1.00 0.00 C ATOM 110 CD LYS A 7 -2.858 -1.815 -4.814 1.00 0.00 C ATOM 111 CE LYS A 7 -3.060 -1.083 -6.132 1.00 0.00 C ATOM 112 NZ LYS A 7 -1.848 -0.326 -6.532 1.00 0.00 N ATOM 0 H LYS A 7 -5.342 1.141 -1.760 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.423 -1.243 -3.211 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.086 0.538 -4.033 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.267 0.765 -2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.680 -0.213 -4.012 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.101 -1.447 -2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.073 -2.562 -4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.771 -2.351 -4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.314 -1.801 -6.912 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.903 -0.398 -6.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.892 -0.113 -7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.800 0.563 -5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.001 -0.897 -6.334 1.00 0.00 H new ATOM 126 N CYS A 8 -3.653 -1.330 -0.455 1.00 0.00 N ATOM 127 CA CYS A 8 -3.021 -2.188 0.501 1.00 0.00 C ATOM 128 C CYS A 8 -4.023 -2.981 1.314 1.00 0.00 C ATOM 129 O CYS A 8 -3.754 -4.091 1.682 1.00 0.00 O ATOM 130 CB CYS A 8 -2.090 -1.388 1.360 1.00 0.00 C ATOM 131 SG CYS A 8 -0.824 -0.559 0.367 1.00 0.00 S ATOM 0 H CYS A 8 -3.618 -0.339 -0.217 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.434 -2.931 -0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.658 -0.646 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.612 -2.042 2.089 1.00 0.00 H new ATOM 136 N LYS A 9 -5.196 -2.433 1.549 1.00 0.00 N ATOM 137 CA LYS A 9 -6.229 -3.186 2.255 1.00 0.00 C ATOM 138 C LYS A 9 -6.827 -4.272 1.354 1.00 0.00 C ATOM 139 O LYS A 9 -7.363 -5.272 1.836 1.00 0.00 O ATOM 140 CB LYS A 9 -7.318 -2.265 2.815 1.00 0.00 C ATOM 141 CG LYS A 9 -6.846 -1.345 3.938 1.00 0.00 C ATOM 142 CD LYS A 9 -6.362 -2.145 5.146 1.00 0.00 C ATOM 143 CE LYS A 9 -5.929 -1.251 6.303 1.00 0.00 C ATOM 144 NZ LYS A 9 -4.795 -0.363 5.950 1.00 0.00 N ATOM 0 H LYS A 9 -5.462 -1.488 1.271 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.755 -3.677 3.105 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.714 -1.655 2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.141 -2.877 3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.040 -0.708 3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.661 -0.687 4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.159 -2.808 5.482 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.526 -2.778 4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.775 -0.643 6.622 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.646 -1.874 7.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.466 0.135 6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.017 -0.932 5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.106 0.332 5.241 1.00 0.00 H new ATOM 158 N GLU A 10 -6.726 -4.064 0.059 1.00 0.00 N ATOM 159 CA GLU A 10 -7.183 -5.016 -0.919 1.00 0.00 C ATOM 160 C GLU A 10 -6.110 -6.095 -1.128 1.00 0.00 C ATOM 161 O GLU A 10 -6.392 -7.297 -1.091 1.00 0.00 O ATOM 162 CB GLU A 10 -7.429 -4.277 -2.235 1.00 0.00 C ATOM 163 CG GLU A 10 -8.059 -5.111 -3.317 1.00 0.00 C ATOM 164 CD GLU A 10 -9.431 -5.560 -2.940 1.00 0.00 C ATOM 165 OE1 GLU A 10 -10.345 -4.726 -2.927 1.00 0.00 O ATOM 166 OE2 GLU A 10 -9.632 -6.768 -2.651 1.00 0.00 O ATOM 0 H GLU A 10 -6.320 -3.220 -0.344 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.103 -5.491 -0.578 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.070 -3.417 -2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.478 -3.889 -2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.106 -4.534 -4.240 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.433 -5.981 -3.516 1.00 0.00 H new ATOM 173 N LEU A 11 -4.889 -5.642 -1.343 1.00 0.00 N ATOM 174 CA LEU A 11 -3.752 -6.500 -1.634 1.00 0.00 C ATOM 175 C LEU A 11 -3.321 -7.291 -0.392 1.00 0.00 C ATOM 176 O LEU A 11 -2.968 -8.480 -0.477 1.00 0.00 O ATOM 177 CB LEU A 11 -2.597 -5.631 -2.159 1.00 0.00 C ATOM 178 CG LEU A 11 -1.348 -6.350 -2.655 1.00 0.00 C ATOM 179 CD1 LEU A 11 -1.682 -7.253 -3.832 1.00 0.00 C ATOM 180 CD2 LEU A 11 -0.289 -5.335 -3.053 1.00 0.00 C ATOM 0 H LEU A 11 -4.654 -4.650 -1.320 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.036 -7.228 -2.394 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.980 -5.019 -2.976 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.299 -4.949 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.959 -6.970 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.777 -7.757 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.418 -7.996 -3.523 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.091 -6.654 -4.646 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.600 -5.857 -3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.676 -4.698 -3.848 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.031 -4.721 -2.190 1.00 0.00 H new HETATM 192 N DAS A 12 -3.351 -6.636 0.739 1.00 0.00 N HETATM 193 CA DAS A 12 -3.007 -7.237 2.010 1.00 0.00 C HETATM 194 C DAS A 12 -1.670 -6.682 2.480 1.00 0.00 C HETATM 195 O DAS A 12 -1.399 -5.507 2.328 1.00 0.00 O HETATM 196 CB DAS A 12 -4.113 -6.952 3.028 1.00 0.00 C HETATM 197 CG DAS A 12 -3.845 -7.540 4.382 1.00 0.00 C HETATM 198 OD1 DAS A 12 -3.654 -8.776 4.474 1.00 0.00 O HETATM 199 OD2 DAS A 12 -3.873 -6.784 5.378 1.00 0.00 O HETATM 0 HD2 DAS A 12 -3.728 -7.310 6.192 1.00 0.00 H new HETATM 0 HB3 DAS A 12 -4.236 -5.873 3.127 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -5.056 -7.347 2.649 1.00 0.00 H new HETATM 0 HA DAS A 12 -2.915 -8.318 1.903 1.00 0.00 H new ATOM 204 N THR A 13 -0.829 -7.528 3.008 1.00 0.00 N ATOM 205 CA THR A 13 0.522 -7.139 3.389 1.00 0.00 C ATOM 206 C THR A 13 1.474 -7.563 2.278 1.00 0.00 C ATOM 207 O THR A 13 2.696 -7.407 2.361 1.00 0.00 O ATOM 208 CB THR A 13 0.938 -7.839 4.699 1.00 0.00 C ATOM 209 OG1 THR A 13 0.754 -9.271 4.561 1.00 0.00 O ATOM 210 CG2 THR A 13 0.121 -7.326 5.873 1.00 0.00 C ATOM 0 H THR A 13 -1.050 -8.507 3.190 1.00 0.00 H new ATOM 0 HA THR A 13 0.557 -6.060 3.542 1.00 0.00 H new ATOM 0 HB THR A 13 1.988 -7.619 4.892 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.020 -9.717 5.392 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.434 -7.836 6.784 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.278 -6.253 5.985 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.936 -7.521 5.693 1.00 0.00 H new ATOM 218 N ARG A 14 0.879 -8.086 1.225 1.00 0.00 N ATOM 219 CA ARG A 14 1.596 -8.651 0.114 1.00 0.00 C ATOM 220 C ARG A 14 2.283 -7.545 -0.681 1.00 0.00 C ATOM 221 O ARG A 14 1.784 -6.426 -0.730 1.00 0.00 O ATOM 222 CB ARG A 14 0.633 -9.435 -0.795 1.00 0.00 C ATOM 223 CG ARG A 14 -0.237 -10.514 -0.109 1.00 0.00 C ATOM 224 CD ARG A 14 0.571 -11.602 0.606 1.00 0.00 C ATOM 225 NE ARG A 14 1.160 -11.144 1.874 1.00 0.00 N ATOM 226 CZ ARG A 14 2.425 -11.357 2.256 1.00 0.00 C ATOM 227 NH1 ARG A 14 3.257 -12.058 1.487 1.00 0.00 N ATOM 228 NH2 ARG A 14 2.845 -10.885 3.421 1.00 0.00 N ATOM 0 H ARG A 14 -0.135 -8.128 1.121 1.00 0.00 H new ATOM 0 HA ARG A 14 2.354 -9.335 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.030 -8.722 -1.285 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.219 -9.916 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.895 -10.031 0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.875 -10.983 -0.858 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.076 -12.458 0.801 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.367 -11.948 -0.054 1.00 0.00 H new ATOM 0 HE ARG A 14 0.557 -10.624 2.512 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.932 -12.438 0.598 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.219 -12.215 1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.206 -10.363 4.020 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.808 -11.044 3.718 1.00 0.00 H new HETATM 242 N DPR A 15 3.457 -7.820 -1.265 1.00 0.00 N HETATM 243 CA DPR A 15 4.187 -6.843 -2.091 1.00 0.00 C HETATM 244 CB DPR A 15 5.309 -7.673 -2.738 1.00 0.00 C HETATM 245 CG DPR A 15 4.945 -9.096 -2.474 1.00 0.00 C HETATM 246 CD DPR A 15 4.182 -9.097 -1.191 1.00 0.00 C HETATM 247 C DPR A 15 4.787 -5.712 -1.259 1.00 0.00 C HETATM 248 O DPR A 15 5.123 -4.641 -1.778 1.00 0.00 O HETATM 0 HG3 DPR A 15 4.342 -9.501 -3.286 1.00 0.00 H new HETATM 0 HG2 DPR A 15 5.836 -9.719 -2.398 1.00 0.00 H new HETATM 0 HD3 DPR A 15 4.841 -9.142 -0.324 1.00 0.00 H new HETATM 0 HD2 DPR A 15 3.504 -9.948 -1.120 1.00 0.00 H new HETATM 0 HB3 DPR A 15 5.378 -7.476 -3.808 1.00 0.00 H new HETATM 0 HB2 DPR A 15 6.279 -7.428 -2.306 1.00 0.00 H new HETATM 0 HA DPR A 15 3.528 -6.357 -2.811 1.00 0.00 H new HETATM 256 N DGL A 16 4.890 -5.939 0.037 1.00 0.00 N HETATM 257 CA DGL A 16 5.461 -4.956 0.922 1.00 0.00 C HETATM 258 C DGL A 16 4.474 -3.794 1.073 1.00 0.00 C HETATM 259 O DGL A 16 4.868 -2.649 1.273 1.00 0.00 O HETATM 260 CB DGL A 16 5.750 -5.578 2.285 1.00 0.00 C HETATM 261 CG DGL A 16 6.736 -4.789 3.130 1.00 0.00 C HETATM 262 CD DGL A 16 8.153 -4.883 2.596 1.00 0.00 C HETATM 263 OE1 DGL A 16 8.498 -4.203 1.612 1.00 0.00 O HETATM 264 OE2 DGL A 16 8.957 -5.638 3.169 1.00 0.00 O HETATM 0 HG3 DGL A 16 6.430 -3.743 3.161 1.00 0.00 H new HETATM 0 HG2 DGL A 16 6.711 -5.159 4.155 1.00 0.00 H new HETATM 0 HB3 DGL A 16 4.813 -5.675 2.834 1.00 0.00 H new HETATM 0 HB2 DGL A 16 6.139 -6.586 2.138 1.00 0.00 H new HETATM 0 HA DGL A 16 6.400 -4.590 0.506 1.00 0.00 H new HETATM 271 N DAL A 17 3.190 -4.111 0.910 1.00 0.00 N HETATM 272 CA DAL A 17 2.109 -3.146 1.040 1.00 0.00 C HETATM 273 CB DAL A 17 0.775 -3.836 0.894 1.00 0.00 C HETATM 274 C DAL A 17 2.230 -2.027 0.019 1.00 0.00 C HETATM 275 O DAL A 17 2.296 -0.857 0.394 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.715 -4.309 -0.086 1.00 0.00 H new HETATM 0 HB2 DAL A 17 0.671 -4.595 1.670 1.00 0.00 H new HETATM 0 HB1 DAL A 17 -0.026 -3.104 0.993 1.00 0.00 H new HETATM 0 HA DAL A 17 2.180 -2.701 2.033 1.00 0.00 H new HETATM 0 H DAL A 17 2.978 -5.095 0.744 1.00 0.00 H new HETATM 281 N DGL A 18 2.304 -2.402 -1.270 1.00 0.00 N HETATM 282 CA DGL A 18 2.409 -1.440 -2.385 1.00 0.00 C HETATM 283 C DGL A 18 3.566 -0.463 -2.130 1.00 0.00 C HETATM 284 O DGL A 18 3.429 0.757 -2.308 1.00 0.00 O HETATM 285 CB DGL A 18 2.635 -2.205 -3.698 1.00 0.00 C HETATM 286 CG DGL A 18 2.773 -1.334 -4.944 1.00 0.00 C HETATM 287 CD DGL A 18 1.491 -0.653 -5.388 1.00 0.00 C HETATM 288 OE1 DGL A 18 0.630 -1.312 -6.032 1.00 0.00 O HETATM 289 OE2 DGL A 18 1.347 0.563 -5.167 1.00 0.00 O HETATM 0 HG3 DGL A 18 3.527 -0.570 -4.755 1.00 0.00 H new HETATM 0 HG2 DGL A 18 3.143 -1.951 -5.763 1.00 0.00 H new HETATM 0 HB3 DGL A 18 3.536 -2.810 -3.596 1.00 0.00 H new HETATM 0 HB2 DGL A 18 1.803 -2.893 -3.846 1.00 0.00 H new HETATM 0 HA DGL A 18 1.484 -0.868 -2.459 1.00 0.00 H new HETATM 296 N DAR A 19 4.669 -1.008 -1.657 1.00 0.00 N HETATM 297 CA DAR A 19 5.833 -0.221 -1.306 1.00 0.00 C HETATM 298 CB DAR A 19 6.995 -1.123 -0.893 1.00 0.00 C HETATM 299 CG DAR A 19 8.122 -0.359 -0.211 1.00 0.00 C HETATM 300 CD DAR A 19 9.068 -1.289 0.478 1.00 0.00 C HETATM 301 NE DAR A 19 9.903 -0.587 1.449 1.00 0.00 N HETATM 302 CZ DAR A 19 10.588 -1.185 2.417 1.00 0.00 C HETATM 303 NH1 DAR A 19 11.379 -0.470 3.200 1.00 0.00 N HETATM 304 NH2 DAR A 19 10.421 -2.483 2.647 1.00 0.00 N HETATM 305 C DAR A 19 5.505 0.712 -0.149 1.00 0.00 C HETATM 306 O DAR A 19 5.582 1.921 -0.285 1.00 0.00 O HETATM 0 HH22 DAR A 19 10.948 -2.941 3.391 1.00 0.00 H new HETATM 0 HH21 DAR A 19 9.766 -3.021 2.080 1.00 0.00 H new HETATM 0 HH12 DAR A 19 11.907 -0.926 3.945 1.00 0.00 H new HETATM 0 HH11 DAR A 19 11.461 0.537 3.059 1.00 0.00 H new HETATM 0 HG3 DAR A 19 8.663 0.232 -0.950 1.00 0.00 H new HETATM 0 HG2 DAR A 19 7.704 0.341 0.513 1.00 0.00 H new HETATM 0 HE DAR A 19 9.964 0.429 1.379 1.00 0.00 H new HETATM 0 HD3 DAR A 19 8.504 -2.074 0.982 1.00 0.00 H new HETATM 0 HD2 DAR A 19 9.702 -1.777 -0.262 1.00 0.00 H new HETATM 0 HB3 DAR A 19 6.627 -1.896 -0.219 1.00 0.00 H new HETATM 0 HB2 DAR A 19 7.387 -1.629 -1.775 1.00 0.00 H new HETATM 0 HA DAR A 19 6.121 0.359 -2.183 1.00 0.00 H new HETATM 0 H DAR A 19 4.708 -2.026 -1.607 1.00 0.00 H new HETATM 320 N DLY A 20 5.093 0.121 0.964 1.00 0.00 N HETATM 321 CA DLY A 20 4.818 0.829 2.202 1.00 0.00 C HETATM 322 C DLY A 20 3.818 1.956 1.993 1.00 0.00 C HETATM 323 O DLY A 20 3.998 3.039 2.513 1.00 0.00 O HETATM 324 CB DLY A 20 4.323 -0.161 3.267 1.00 0.00 C HETATM 325 CG DLY A 20 4.021 0.444 4.630 1.00 0.00 C HETATM 326 CD DLY A 20 3.571 -0.634 5.600 1.00 0.00 C HETATM 327 CE DLY A 20 3.158 -0.053 6.941 1.00 0.00 C HETATM 328 NZ DLY A 20 2.687 -1.102 7.866 1.00 0.00 N HETATM 0 HZ2 DLY A 20 2.378 -0.852 8.805 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 2.671 -2.077 7.566 1.00 0.00 H new HETATM 0 HG3 DLY A 20 4.909 0.944 5.018 1.00 0.00 H new HETATM 0 HG2 DLY A 20 3.244 1.203 4.534 1.00 0.00 H new HETATM 0 HE3 DLY A 20 4.003 0.473 7.386 1.00 0.00 H new HETATM 0 HE2 DLY A 20 2.368 0.683 6.792 1.00 0.00 H new HETATM 0 HD3 DLY A 20 2.734 -1.183 5.169 1.00 0.00 H new HETATM 0 HD2 DLY A 20 4.380 -1.350 5.748 1.00 0.00 H new HETATM 0 HB3 DLY A 20 3.420 -0.647 2.896 1.00 0.00 H new HETATM 0 HB2 DLY A 20 5.075 -0.940 3.393 1.00 0.00 H new HETATM 0 HA DLY A 20 5.744 1.287 2.549 1.00 0.00 H new HETATM 342 N DCY A 21 2.824 1.724 1.176 1.00 0.00 N HETATM 343 CA DCY A 21 1.813 2.722 0.935 1.00 0.00 C HETATM 344 C DCY A 21 2.332 3.932 0.164 1.00 0.00 C HETATM 345 O DCY A 21 1.956 5.056 0.467 1.00 0.00 O HETATM 346 CB DCY A 21 0.585 2.106 0.304 1.00 0.00 C HETATM 347 SG DCY A 21 -0.327 1.045 1.463 1.00 0.00 S HETATM 0 HB3 DCY A 21 -0.073 2.898 -0.055 1.00 0.00 H new HETATM 0 HB2 DCY A 21 0.881 1.520 -0.566 1.00 0.00 H new HETATM 0 HA DCY A 21 1.518 3.117 1.907 1.00 0.00 H new HETATM 352 N DAR A 22 3.244 3.724 -0.776 1.00 0.00 N HETATM 353 CA DAR A 22 3.796 4.856 -1.526 1.00 0.00 C HETATM 354 CB DAR A 22 4.207 4.456 -2.955 1.00 0.00 C HETATM 355 CG DAR A 22 5.323 3.438 -3.021 1.00 0.00 C HETATM 356 CD DAR A 22 5.603 3.006 -4.437 1.00 0.00 C HETATM 357 NE DAR A 22 6.654 1.990 -4.481 1.00 0.00 N HETATM 358 CZ DAR A 22 6.575 0.833 -5.141 1.00 0.00 C HETATM 359 NH1 DAR A 22 5.502 0.549 -5.873 1.00 0.00 N HETATM 360 NH2 DAR A 22 7.583 -0.031 -5.089 1.00 0.00 N HETATM 361 C DAR A 22 4.972 5.452 -0.764 1.00 0.00 C HETATM 362 O DAR A 22 5.322 6.615 -0.935 1.00 0.00 O HETATM 0 HH22 DAR A 22 7.523 -0.916 -5.593 1.00 0.00 H new HETATM 0 HH21 DAR A 22 8.417 0.190 -4.545 1.00 0.00 H new HETATM 0 HH12 DAR A 22 5.447 -0.337 -6.375 1.00 0.00 H new HETATM 0 HH11 DAR A 22 4.734 1.217 -5.932 1.00 0.00 H new HETATM 0 HG3 DAR A 22 6.228 3.861 -2.585 1.00 0.00 H new HETATM 0 HG2 DAR A 22 5.057 2.568 -2.421 1.00 0.00 H new HETATM 0 HE DAR A 22 7.514 2.181 -3.967 1.00 0.00 H new HETATM 0 HD3 DAR A 22 4.692 2.611 -4.886 1.00 0.00 H new HETATM 0 HD2 DAR A 22 5.903 3.869 -5.031 1.00 0.00 H new HETATM 0 HB3 DAR A 22 3.335 4.056 -3.472 1.00 0.00 H new HETATM 0 HB2 DAR A 22 4.515 5.351 -3.496 1.00 0.00 H new HETATM 0 HA DAR A 22 3.016 5.611 -1.625 1.00 0.00 H new HETATM 0 H DAR A 22 3.172 2.807 -1.217 1.00 0.00 H new HETATM 376 N DGL A 23 5.558 4.650 0.093 1.00 0.00 N HETATM 377 CA DGL A 23 6.660 5.070 0.914 1.00 0.00 C HETATM 378 C DGL A 23 6.127 6.006 1.995 1.00 0.00 C HETATM 379 O DGL A 23 6.633 7.107 2.178 1.00 0.00 O HETATM 380 CB DGL A 23 7.354 3.834 1.514 1.00 0.00 C HETATM 381 CG DGL A 23 8.691 4.098 2.184 1.00 0.00 C HETATM 382 CD DGL A 23 9.334 2.826 2.698 1.00 0.00 C HETATM 383 OE1 DGL A 23 9.130 2.484 3.876 1.00 0.00 O HETATM 384 OE2 DGL A 23 10.058 2.145 1.939 1.00 0.00 O HETATM 0 HG3 DGL A 23 9.362 4.581 1.474 1.00 0.00 H new HETATM 0 HG2 DGL A 23 8.550 4.792 3.012 1.00 0.00 H new HETATM 0 HE2 DGL A 23 11.000 2.339 2.125 1.00 0.00 H new HETATM 0 HB3 DGL A 23 6.684 3.381 2.245 1.00 0.00 H new HETATM 0 HB2 DGL A 23 7.503 3.101 0.721 1.00 0.00 H new HETATM 0 HA DGL A 23 7.403 5.608 0.326 1.00 0.00 H new HETATM 391 N DGL A 24 5.060 5.585 2.644 1.00 0.00 N HETATM 392 CA DGL A 24 4.428 6.356 3.694 1.00 0.00 C HETATM 393 C DGL A 24 3.582 7.500 3.138 1.00 0.00 C HETATM 394 O DGL A 24 3.737 8.639 3.549 1.00 0.00 O HETATM 395 CB DGL A 24 3.588 5.451 4.583 1.00 0.00 C HETATM 396 CG DGL A 24 4.404 4.442 5.371 1.00 0.00 C HETATM 397 CD DGL A 24 5.299 5.108 6.377 1.00 0.00 C HETATM 398 OE1 DGL A 24 6.517 5.214 6.142 1.00 0.00 O HETATM 399 OE2 DGL A 24 4.795 5.544 7.425 1.00 0.00 O HETATM 0 HG3 DGL A 24 3.733 3.753 5.883 1.00 0.00 H new HETATM 0 HG2 DGL A 24 5.008 3.848 4.685 1.00 0.00 H new HETATM 0 HB3 DGL A 24 3.018 6.067 5.279 1.00 0.00 H new HETATM 0 HB2 DGL A 24 2.866 4.918 3.965 1.00 0.00 H new HETATM 0 HA DGL A 24 5.221 6.804 4.292 1.00 0.00 H new ATOM 406 N SER A 25 2.700 7.210 2.205 1.00 0.00 N ATOM 407 CA SER A 25 1.851 8.242 1.649 1.00 0.00 C ATOM 408 C SER A 25 0.447 8.146 2.229 1.00 0.00 C ATOM 409 O SER A 25 -0.170 7.070 2.230 1.00 0.00 O ATOM 410 CB SER A 25 1.802 8.135 0.134 1.00 0.00 C ATOM 411 OG SER A 25 3.106 8.202 -0.407 1.00 0.00 O ATOM 0 H SER A 25 2.553 6.278 1.819 1.00 0.00 H new ATOM 0 HA SER A 25 2.273 9.211 1.914 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.329 7.197 -0.156 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.190 8.940 -0.274 1.00 0.00 H new ATOM 0 HG SER A 25 3.059 8.130 -1.383 1.00 0.00 H new ATOM 417 N ASP A 26 -0.047 9.249 2.736 1.00 0.00 N ATOM 418 CA ASP A 26 -1.383 9.303 3.301 1.00 0.00 C ATOM 419 C ASP A 26 -2.386 9.578 2.214 1.00 0.00 C ATOM 420 O ASP A 26 -2.797 10.729 1.996 1.00 0.00 O ATOM 421 CB ASP A 26 -1.515 10.365 4.413 1.00 0.00 C ATOM 422 CG ASP A 26 -0.716 10.059 5.653 1.00 0.00 C ATOM 423 OD1 ASP A 26 0.484 10.415 5.716 1.00 0.00 O ATOM 424 OD2 ASP A 26 -1.271 9.478 6.609 1.00 0.00 O ATOM 0 H ASP A 26 0.459 10.134 2.771 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.579 8.332 3.757 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.198 11.330 4.018 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.566 10.462 4.685 1.00 0.00 H new TER 429 ASP A 26