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 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 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= -1.42 K(o=-1.4,f=-6.9!) USER MOD Single : A 1 ASN N :NH3+ -114:sc= -0.0842 (180deg=-1.63!) USER MOD Single : A 5 GLN : amide:sc= -0.795 X(o=-0.8,f=-0.49) USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= 0.904 (180deg=0.81) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 DAS OD2 : rot 167:sc= 0 USER MOD Single : A 13 THR OG1 : rot -29:sc= 0.116 USER MOD Single : A 23 DGL OE2 : rot -130:sc= -0.737 USER MOD Single : A 25 SER OG : rot -170:sc= -0.271 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.283 8.464 0.619 1.00 0.00 N ATOM 2 CA ASN A 1 -2.975 8.411 -0.667 1.00 0.00 C ATOM 3 C ASN A 1 -4.139 7.429 -0.652 1.00 0.00 C ATOM 4 O ASN A 1 -3.969 6.270 -0.252 1.00 0.00 O ATOM 5 CB ASN A 1 -1.985 8.024 -1.780 1.00 0.00 C ATOM 6 CG ASN A 1 -0.908 9.063 -2.040 1.00 0.00 C ATOM 7 OD1 ASN A 1 -0.523 9.826 -1.152 1.00 0.00 O ATOM 8 ND2 ASN A 1 -0.387 9.081 -3.232 1.00 0.00 N ATOM 0 H1 ASN A 1 -2.415 9.403 1.046 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.382 9.404 -0.859 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -1.508 7.080 -1.515 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -2.540 7.853 -2.702 1.00 0.00 H new ATOM 0 HD21 ASN A 1 0.361 9.739 -3.452 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -0.726 8.437 -3.947 1.00 0.00 H new ATOM 15 N PRO A 2 -5.330 7.879 -1.115 1.00 0.00 N ATOM 16 CA PRO A 2 -6.571 7.088 -1.107 1.00 0.00 C ATOM 17 C PRO A 2 -6.426 5.698 -1.746 1.00 0.00 C ATOM 18 O PRO A 2 -6.780 4.687 -1.123 1.00 0.00 O ATOM 19 CB PRO A 2 -7.573 7.953 -1.905 1.00 0.00 C ATOM 20 CG PRO A 2 -6.765 9.020 -2.552 1.00 0.00 C ATOM 21 CD PRO A 2 -5.561 9.218 -1.690 1.00 0.00 C ATOM 0 HA PRO A 2 -6.886 6.878 -0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.099 7.355 -2.650 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.330 8.381 -1.248 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.476 8.730 -3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.338 9.943 -2.637 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.704 9.560 -2.269 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.740 9.963 -0.915 1.00 0.00 H new ATOM 29 N GLU A 3 -5.878 5.651 -2.966 1.00 0.00 N ATOM 30 CA GLU A 3 -5.711 4.393 -3.689 1.00 0.00 C ATOM 31 C GLU A 3 -4.816 3.449 -2.918 1.00 0.00 C ATOM 32 O GLU A 3 -5.141 2.280 -2.734 1.00 0.00 O ATOM 33 CB GLU A 3 -5.114 4.631 -5.077 1.00 0.00 C ATOM 34 CG GLU A 3 -5.977 5.467 -6.002 1.00 0.00 C ATOM 35 CD GLU A 3 -7.326 4.854 -6.234 1.00 0.00 C ATOM 36 OE1 GLU A 3 -8.315 5.351 -5.676 1.00 0.00 O ATOM 37 OE2 GLU A 3 -7.427 3.863 -6.992 1.00 0.00 O ATOM 0 H GLU A 3 -5.544 6.472 -3.470 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.699 3.946 -3.800 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.147 5.121 -4.963 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.929 3.666 -5.548 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.102 6.463 -5.577 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.467 5.590 -6.958 1.00 0.00 H new ATOM 44 N LEU A 4 -3.714 3.984 -2.431 1.00 0.00 N ATOM 45 CA LEU A 4 -2.731 3.213 -1.705 1.00 0.00 C ATOM 46 C LEU A 4 -3.310 2.603 -0.445 1.00 0.00 C ATOM 47 O LEU A 4 -3.335 1.389 -0.319 1.00 0.00 O ATOM 48 CB LEU A 4 -1.471 4.045 -1.380 1.00 0.00 C ATOM 49 CG LEU A 4 -0.432 4.260 -2.510 1.00 0.00 C ATOM 50 CD1 LEU A 4 0.142 2.933 -2.976 1.00 0.00 C ATOM 51 CD2 LEU A 4 -1.008 5.035 -3.689 1.00 0.00 C ATOM 0 H LEU A 4 -3.476 4.971 -2.530 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.430 2.397 -2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.798 5.026 -1.035 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.961 3.567 -0.544 1.00 0.00 H new ATOM 0 HG LEU A 4 0.372 4.864 -2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.869 3.109 -3.769 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.632 2.435 -2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.662 2.302 -3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.240 5.159 -4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.852 4.486 -4.108 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.345 6.015 -3.351 1.00 0.00 H new ATOM 63 N GLN A 5 -3.859 3.442 0.432 1.00 0.00 N ATOM 64 CA GLN A 5 -4.353 2.991 1.747 1.00 0.00 C ATOM 65 C GLN A 5 -5.401 1.890 1.640 1.00 0.00 C ATOM 66 O GLN A 5 -5.532 1.052 2.534 1.00 0.00 O ATOM 67 CB GLN A 5 -4.910 4.157 2.570 1.00 0.00 C ATOM 68 CG GLN A 5 -3.918 5.286 2.800 1.00 0.00 C ATOM 69 CD GLN A 5 -2.607 4.843 3.436 1.00 0.00 C ATOM 70 OE1 GLN A 5 -1.568 5.434 3.182 1.00 0.00 O ATOM 71 NE2 GLN A 5 -2.640 3.835 4.277 1.00 0.00 N ATOM 0 H GLN A 5 -3.976 4.441 0.262 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.486 2.575 2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.788 4.557 2.064 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.244 3.779 3.536 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.702 5.766 1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.382 6.039 3.437 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.522 3.360 4.470 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.784 3.527 4.737 1.00 0.00 H new ATOM 80 N ARG A 6 -6.148 1.896 0.574 1.00 0.00 N ATOM 81 CA ARG A 6 -7.139 0.873 0.364 1.00 0.00 C ATOM 82 C ARG A 6 -6.525 -0.354 -0.264 1.00 0.00 C ATOM 83 O ARG A 6 -6.752 -1.472 0.195 1.00 0.00 O ATOM 84 CB ARG A 6 -8.273 1.379 -0.497 1.00 0.00 C ATOM 85 CG ARG A 6 -9.113 2.452 0.152 1.00 0.00 C ATOM 86 CD ARG A 6 -10.196 2.905 -0.786 1.00 0.00 C ATOM 87 NE ARG A 6 -11.091 1.810 -1.178 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.607 1.649 -2.403 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.245 2.461 -3.403 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.455 0.665 -2.629 1.00 0.00 N ATOM 0 H ARG A 6 -6.092 2.597 -0.165 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.540 0.603 1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.861 1.769 -1.428 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.916 0.540 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.556 2.070 1.072 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.484 3.298 0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.778 3.694 -0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.743 3.337 -1.678 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.338 1.122 -0.466 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.572 3.209 -3.235 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.642 2.332 -4.334 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.715 0.032 -1.873 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.852 0.537 -3.560 1.00 0.00 H new ATOM 104 N LYS A 7 -5.700 -0.147 -1.277 1.00 0.00 N ATOM 105 CA LYS A 7 -5.141 -1.249 -2.022 1.00 0.00 C ATOM 106 C LYS A 7 -4.142 -2.051 -1.185 1.00 0.00 C ATOM 107 O LYS A 7 -3.980 -3.242 -1.399 1.00 0.00 O ATOM 108 CB LYS A 7 -4.584 -0.778 -3.379 1.00 0.00 C ATOM 109 CG LYS A 7 -4.179 -1.901 -4.336 1.00 0.00 C ATOM 110 CD LYS A 7 -4.270 -1.442 -5.795 1.00 0.00 C ATOM 111 CE LYS A 7 -3.310 -0.307 -6.133 1.00 0.00 C ATOM 112 NZ LYS A 7 -1.912 -0.761 -6.250 1.00 0.00 N ATOM 0 H LYS A 7 -5.406 0.776 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.944 -1.948 -2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.335 -0.158 -3.868 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.716 -0.144 -3.198 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.161 -2.222 -4.115 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.826 -2.765 -4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.063 -2.290 -6.448 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.290 -1.120 -6.004 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.617 0.156 -7.071 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.375 0.461 -5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.275 0.059 -6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.696 -1.423 -5.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.778 -1.240 -7.163 1.00 0.00 H new ATOM 126 N CYS A 8 -3.520 -1.409 -0.206 1.00 0.00 N ATOM 127 CA CYS A 8 -2.640 -2.108 0.730 1.00 0.00 C ATOM 128 C CYS A 8 -3.428 -3.174 1.477 1.00 0.00 C ATOM 129 O CYS A 8 -3.062 -4.341 1.483 1.00 0.00 O ATOM 130 CB CYS A 8 -2.021 -1.129 1.735 1.00 0.00 C ATOM 131 SG CYS A 8 -1.024 0.164 0.961 1.00 0.00 S ATOM 0 H CYS A 8 -3.606 -0.407 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.836 -2.575 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.818 -0.664 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.399 -1.685 2.436 1.00 0.00 H new ATOM 136 N LYS A 9 -4.565 -2.781 2.012 1.00 0.00 N ATOM 137 CA LYS A 9 -5.390 -3.678 2.794 1.00 0.00 C ATOM 138 C LYS A 9 -6.165 -4.630 1.883 1.00 0.00 C ATOM 139 O LYS A 9 -6.594 -5.700 2.301 1.00 0.00 O ATOM 140 CB LYS A 9 -6.322 -2.870 3.698 1.00 0.00 C ATOM 141 CG LYS A 9 -5.568 -1.971 4.669 1.00 0.00 C ATOM 142 CD LYS A 9 -6.501 -1.151 5.536 1.00 0.00 C ATOM 143 CE LYS A 9 -5.710 -0.284 6.505 1.00 0.00 C ATOM 144 NZ LYS A 9 -6.577 0.540 7.366 1.00 0.00 N ATOM 0 H LYS A 9 -4.941 -1.838 1.918 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.752 -4.291 3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.980 -2.259 3.080 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.957 -3.554 4.261 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.928 -2.583 5.305 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.914 -1.302 4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.131 -0.521 4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.166 -1.813 6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.084 -0.922 7.130 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.040 0.366 5.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.989 1.111 8.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.156 1.170 6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.199 -0.078 7.926 1.00 0.00 H new ATOM 158 N GLU A 10 -6.316 -4.234 0.636 1.00 0.00 N ATOM 159 CA GLU A 10 -6.970 -5.035 -0.363 1.00 0.00 C ATOM 160 C GLU A 10 -6.030 -6.174 -0.800 1.00 0.00 C ATOM 161 O GLU A 10 -6.469 -7.288 -1.087 1.00 0.00 O ATOM 162 CB GLU A 10 -7.314 -4.146 -1.557 1.00 0.00 C ATOM 163 CG GLU A 10 -8.214 -4.775 -2.593 1.00 0.00 C ATOM 164 CD GLU A 10 -9.570 -5.123 -2.039 1.00 0.00 C ATOM 165 OE1 GLU A 10 -10.337 -4.210 -1.699 1.00 0.00 O ATOM 166 OE2 GLU A 10 -9.911 -6.321 -1.958 1.00 0.00 O ATOM 0 H GLU A 10 -5.982 -3.335 0.289 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.885 -5.470 0.040 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.792 -3.239 -1.187 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.386 -3.843 -2.042 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.332 -4.089 -3.432 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.741 -5.677 -2.982 1.00 0.00 H new ATOM 173 N LEU A 11 -4.740 -5.887 -0.845 1.00 0.00 N ATOM 174 CA LEU A 11 -3.740 -6.875 -1.245 1.00 0.00 C ATOM 175 C LEU A 11 -3.162 -7.600 -0.041 1.00 0.00 C ATOM 176 O LEU A 11 -2.450 -8.598 -0.181 1.00 0.00 O ATOM 177 CB LEU A 11 -2.610 -6.223 -2.045 1.00 0.00 C ATOM 178 CG LEU A 11 -3.002 -5.550 -3.362 1.00 0.00 C ATOM 179 CD1 LEU A 11 -1.779 -4.971 -4.039 1.00 0.00 C ATOM 180 CD2 LEU A 11 -3.704 -6.529 -4.288 1.00 0.00 C ATOM 0 H LEU A 11 -4.354 -4.973 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.247 -7.603 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.130 -5.477 -1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.862 -6.986 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.697 -4.741 -3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.072 -4.495 -4.975 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.317 -4.231 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.066 -5.769 -4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.971 -6.024 -5.216 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.038 -7.363 -4.508 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.607 -6.903 -3.805 1.00 0.00 H new HETATM 192 N DAS A 12 -3.412 -7.078 1.128 1.00 0.00 N HETATM 193 CA DAS A 12 -2.967 -7.721 2.344 1.00 0.00 C HETATM 194 C DAS A 12 -1.567 -7.269 2.670 1.00 0.00 C HETATM 195 O DAS A 12 -1.344 -6.145 3.105 1.00 0.00 O HETATM 196 CB DAS A 12 -3.916 -7.451 3.509 1.00 0.00 C HETATM 197 CG DAS A 12 -3.468 -8.113 4.800 1.00 0.00 C HETATM 198 OD1 DAS A 12 -3.043 -7.403 5.733 1.00 0.00 O HETATM 199 OD2 DAS A 12 -3.561 -9.362 4.915 1.00 0.00 O HETATM 0 HD2 DAS A 12 -3.045 -9.658 5.694 1.00 0.00 H new HETATM 0 HB3 DAS A 12 -3.994 -6.375 3.666 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -4.913 -7.808 3.250 1.00 0.00 H new HETATM 0 HA DAS A 12 -2.967 -8.799 2.182 1.00 0.00 H new ATOM 204 N THR A 13 -0.629 -8.129 2.426 1.00 0.00 N ATOM 205 CA THR A 13 0.752 -7.797 2.612 1.00 0.00 C ATOM 206 C THR A 13 1.451 -7.772 1.234 1.00 0.00 C ATOM 207 O THR A 13 2.618 -7.405 1.107 1.00 0.00 O ATOM 208 CB THR A 13 1.439 -8.816 3.585 1.00 0.00 C ATOM 209 OG1 THR A 13 2.755 -8.376 3.945 1.00 0.00 O ATOM 210 CG2 THR A 13 1.533 -10.207 2.967 1.00 0.00 C ATOM 0 H THR A 13 -0.796 -9.079 2.093 1.00 0.00 H new ATOM 0 HA THR A 13 0.836 -6.811 3.069 1.00 0.00 H new ATOM 0 HB THR A 13 0.815 -8.868 4.478 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.131 -7.839 3.216 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.015 -10.886 3.671 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.532 -10.572 2.738 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.120 -10.159 2.050 1.00 0.00 H new ATOM 218 N ARG A 14 0.690 -8.105 0.196 1.00 0.00 N ATOM 219 CA ARG A 14 1.231 -8.214 -1.148 1.00 0.00 C ATOM 220 C ARG A 14 1.457 -6.832 -1.757 1.00 0.00 C ATOM 221 O ARG A 14 0.782 -5.870 -1.385 1.00 0.00 O ATOM 222 CB ARG A 14 0.363 -9.119 -2.063 1.00 0.00 C ATOM 223 CG ARG A 14 0.414 -10.616 -1.724 1.00 0.00 C ATOM 224 CD ARG A 14 -0.276 -10.937 -0.414 1.00 0.00 C ATOM 225 NE ARG A 14 -0.096 -12.328 0.001 1.00 0.00 N ATOM 226 CZ ARG A 14 -1.061 -13.101 0.516 1.00 0.00 C ATOM 227 NH1 ARG A 14 -2.337 -12.718 0.451 1.00 0.00 N ATOM 228 NH2 ARG A 14 -0.750 -14.281 1.041 1.00 0.00 N ATOM 0 H ARG A 14 -0.308 -8.304 0.264 1.00 0.00 H new ATOM 0 HA ARG A 14 2.201 -8.705 -1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.672 -8.783 -2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.685 -8.983 -3.095 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.056 -11.184 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.454 -10.938 -1.672 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.110 -10.279 0.364 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.341 -10.727 -0.510 1.00 0.00 H new ATOM 0 HE ARG A 14 0.831 -12.739 -0.110 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.582 -11.833 0.007 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.068 -13.310 0.845 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.220 -14.595 1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.482 -14.873 1.434 1.00 0.00 H new HETATM 242 N DPR A 15 2.448 -6.692 -2.666 1.00 0.00 N HETATM 243 CA DPR A 15 2.803 -5.401 -3.250 1.00 0.00 C HETATM 244 CB DPR A 15 3.601 -5.774 -4.516 1.00 0.00 C HETATM 245 CG DPR A 15 3.553 -7.266 -4.608 1.00 0.00 C HETATM 246 CD DPR A 15 3.284 -7.764 -3.225 1.00 0.00 C HETATM 247 C DPR A 15 3.694 -4.621 -2.283 1.00 0.00 C HETATM 248 O DPR A 15 3.961 -3.424 -2.466 1.00 0.00 O HETATM 0 HG3 DPR A 15 2.771 -7.588 -5.296 1.00 0.00 H new HETATM 0 HG2 DPR A 15 4.495 -7.662 -4.988 1.00 0.00 H new HETATM 0 HD3 DPR A 15 4.203 -7.902 -2.656 1.00 0.00 H new HETATM 0 HD2 DPR A 15 2.766 -8.723 -3.231 1.00 0.00 H new HETATM 0 HB3 DPR A 15 3.164 -5.314 -5.402 1.00 0.00 H new HETATM 0 HB2 DPR A 15 4.630 -5.420 -4.447 1.00 0.00 H new HETATM 0 HA DPR A 15 1.935 -4.778 -3.464 1.00 0.00 H new HETATM 256 N DGL A 16 4.128 -5.316 -1.248 1.00 0.00 N HETATM 257 CA DGL A 16 4.972 -4.768 -0.221 1.00 0.00 C HETATM 258 C DGL A 16 4.129 -3.862 0.668 1.00 0.00 C HETATM 259 O DGL A 16 4.619 -2.871 1.211 1.00 0.00 O HETATM 260 CB DGL A 16 5.593 -5.924 0.572 1.00 0.00 C HETATM 261 CG DGL A 16 6.616 -5.529 1.617 1.00 0.00 C HETATM 262 CD DGL A 16 7.760 -4.718 1.056 1.00 0.00 C HETATM 263 OE1 DGL A 16 8.292 -5.053 -0.021 1.00 0.00 O HETATM 264 OE2 DGL A 16 8.191 -3.764 1.715 1.00 0.00 O HETATM 0 HG3 DGL A 16 6.122 -4.954 2.400 1.00 0.00 H new HETATM 0 HG2 DGL A 16 7.013 -6.430 2.085 1.00 0.00 H new HETATM 0 HB3 DGL A 16 4.791 -6.474 1.065 1.00 0.00 H new HETATM 0 HB2 DGL A 16 6.065 -6.610 -0.131 1.00 0.00 H new HETATM 0 HA DGL A 16 5.781 -4.173 -0.646 1.00 0.00 H new HETATM 271 N DAL A 17 2.843 -4.184 0.746 1.00 0.00 N HETATM 272 CA DAL A 17 1.882 -3.409 1.496 1.00 0.00 C HETATM 273 CB DAL A 17 0.528 -4.078 1.420 1.00 0.00 C HETATM 274 C DAL A 17 1.794 -2.007 0.923 1.00 0.00 C HETATM 275 O DAL A 17 2.084 -1.016 1.602 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.211 -4.141 0.379 1.00 0.00 H new HETATM 0 HB2 DAL A 17 0.594 -5.081 1.841 1.00 0.00 H new HETATM 0 HB1 DAL A 17 -0.198 -3.494 1.986 1.00 0.00 H new HETATM 0 HA DAL A 17 2.199 -3.349 2.537 1.00 0.00 H new HETATM 0 H DAL A 17 2.551 -5.039 0.273 1.00 0.00 H new HETATM 281 N DGL A 18 1.456 -1.932 -0.357 1.00 0.00 N HETATM 282 CA DGL A 18 1.322 -0.654 -1.032 1.00 0.00 C HETATM 283 C DGL A 18 2.647 0.078 -1.104 1.00 0.00 C HETATM 284 O DGL A 18 2.682 1.300 -1.119 1.00 0.00 O HETATM 285 CB DGL A 18 0.694 -0.800 -2.405 1.00 0.00 C HETATM 286 CG DGL A 18 1.401 -1.777 -3.298 1.00 0.00 C HETATM 287 CD DGL A 18 0.870 -1.754 -4.679 1.00 0.00 C HETATM 288 OE1 DGL A 18 1.532 -1.202 -5.565 1.00 0.00 O HETATM 289 OE2 DGL A 18 -0.219 -2.279 -4.924 1.00 0.00 O HETATM 0 HG3 DGL A 18 2.466 -1.546 -3.316 1.00 0.00 H new HETATM 0 HG2 DGL A 18 1.299 -2.782 -2.888 1.00 0.00 H new HETATM 0 HB3 DGL A 18 -0.343 -1.115 -2.287 1.00 0.00 H new HETATM 0 HB2 DGL A 18 0.678 0.175 -2.891 1.00 0.00 H new HETATM 0 HA DGL A 18 0.643 -0.047 -0.433 1.00 0.00 H new HETATM 296 N DAR A 19 3.730 -0.677 -1.127 1.00 0.00 N HETATM 297 CA DAR A 19 5.065 -0.117 -1.114 1.00 0.00 C HETATM 298 CB DAR A 19 6.094 -1.237 -1.251 1.00 0.00 C HETATM 299 CG DAR A 19 7.526 -0.768 -1.238 1.00 0.00 C HETATM 300 CD DAR A 19 8.482 -1.930 -1.292 1.00 0.00 C HETATM 301 NE DAR A 19 9.866 -1.484 -1.193 1.00 0.00 N HETATM 302 CZ DAR A 19 10.842 -2.154 -0.585 1.00 0.00 C HETATM 303 NH1 DAR A 19 12.059 -1.641 -0.565 1.00 0.00 N HETATM 304 NH2 DAR A 19 10.593 -3.316 0.024 1.00 0.00 N HETATM 305 C DAR A 19 5.283 0.652 0.198 1.00 0.00 C HETATM 306 O DAR A 19 5.756 1.810 0.201 1.00 0.00 O HETATM 0 HH22 DAR A 19 11.348 -3.821 0.487 1.00 0.00 H new HETATM 0 HH21 DAR A 19 9.647 -3.698 0.026 1.00 0.00 H new HETATM 0 HH12 DAR A 19 12.817 -2.143 -0.103 1.00 0.00 H new HETATM 0 HH11 DAR A 19 12.241 -0.742 -1.012 1.00 0.00 H new HETATM 0 HG3 DAR A 19 7.703 -0.109 -2.088 1.00 0.00 H new HETATM 0 HG2 DAR A 19 7.711 -0.183 -0.337 1.00 0.00 H new HETATM 0 HE DAR A 19 10.105 -0.590 -1.622 1.00 0.00 H new HETATM 0 HD3 DAR A 19 8.262 -2.622 -0.479 1.00 0.00 H new HETATM 0 HD2 DAR A 19 8.340 -2.477 -2.224 1.00 0.00 H new HETATM 0 HB3 DAR A 19 5.950 -1.949 -0.438 1.00 0.00 H new HETATM 0 HB2 DAR A 19 5.908 -1.774 -2.181 1.00 0.00 H new HETATM 0 HA DAR A 19 5.183 0.570 -1.952 1.00 0.00 H new HETATM 0 H DAR A 19 3.600 -1.685 -1.219 1.00 0.00 H new HETATM 320 N DLY A 20 4.884 0.025 1.297 1.00 0.00 N HETATM 321 CA DLY A 20 5.014 0.606 2.620 1.00 0.00 C HETATM 322 C DLY A 20 4.119 1.834 2.736 1.00 0.00 C HETATM 323 O DLY A 20 4.501 2.832 3.344 1.00 0.00 O HETATM 324 CB DLY A 20 4.639 -0.415 3.702 1.00 0.00 C HETATM 325 CG DLY A 20 4.911 0.054 5.131 1.00 0.00 C HETATM 326 CD DLY A 20 6.407 0.135 5.411 1.00 0.00 C HETATM 327 CE DLY A 20 6.698 0.716 6.782 1.00 0.00 C HETATM 328 NZ DLY A 20 6.362 2.156 6.857 1.00 0.00 N HETATM 0 HZ2 DLY A 20 6.510 2.670 7.726 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 5.982 2.634 6.040 1.00 0.00 H new HETATM 0 HG3 DLY A 20 4.456 1.032 5.288 1.00 0.00 H new HETATM 0 HG2 DLY A 20 4.443 -0.632 5.837 1.00 0.00 H new HETATM 0 HE3 DLY A 20 6.128 0.171 7.535 1.00 0.00 H new HETATM 0 HE2 DLY A 20 7.753 0.577 7.018 1.00 0.00 H new HETATM 0 HD3 DLY A 20 6.844 -0.861 5.339 1.00 0.00 H new HETATM 0 HD2 DLY A 20 6.886 0.749 4.648 1.00 0.00 H new HETATM 0 HB3 DLY A 20 3.580 -0.656 3.606 1.00 0.00 H new HETATM 0 HB2 DLY A 20 5.193 -1.337 3.523 1.00 0.00 H new HETATM 0 HA DLY A 20 6.053 0.900 2.767 1.00 0.00 H new HETATM 342 N DCY A 21 2.940 1.762 2.142 1.00 0.00 N HETATM 343 CA DCY A 21 2.034 2.897 2.144 1.00 0.00 C HETATM 344 C DCY A 21 2.601 4.046 1.316 1.00 0.00 C HETATM 345 O DCY A 21 2.679 5.160 1.796 1.00 0.00 O HETATM 346 CB DCY A 21 0.657 2.523 1.617 1.00 0.00 C HETATM 347 SG DCY A 21 -0.156 1.157 2.487 1.00 0.00 S HETATM 0 HB3 DCY A 21 0.014 3.401 1.671 1.00 0.00 H new HETATM 0 HB2 DCY A 21 0.748 2.259 0.563 1.00 0.00 H new HETATM 0 HA DCY A 21 1.929 3.216 3.181 1.00 0.00 H new HETATM 352 N DAR A 22 3.048 3.763 0.082 1.00 0.00 N HETATM 353 CA DAR A 22 3.565 4.817 -0.811 1.00 0.00 C HETATM 354 CB DAR A 22 3.674 4.341 -2.275 1.00 0.00 C HETATM 355 CG DAR A 22 4.714 3.272 -2.537 1.00 0.00 C HETATM 356 CD DAR A 22 4.610 2.744 -3.958 1.00 0.00 C HETATM 357 NE DAR A 22 5.652 1.753 -4.265 1.00 0.00 N HETATM 358 CZ DAR A 22 5.498 0.692 -5.075 1.00 0.00 C HETATM 359 NH1 DAR A 22 4.320 0.440 -5.646 1.00 0.00 N HETATM 360 NH2 DAR A 22 6.529 -0.106 -5.320 1.00 0.00 N HETATM 361 C DAR A 22 4.892 5.387 -0.305 1.00 0.00 C HETATM 362 O DAR A 22 5.333 6.438 -0.755 1.00 0.00 O HETATM 0 HH22 DAR A 22 6.415 -0.912 -5.934 1.00 0.00 H new HETATM 0 HH21 DAR A 22 7.436 0.087 -4.894 1.00 0.00 H new HETATM 0 HH12 DAR A 22 4.213 -0.368 -6.259 1.00 0.00 H new HETATM 0 HH11 DAR A 22 3.526 1.055 -5.470 1.00 0.00 H new HETATM 0 HG3 DAR A 22 5.710 3.681 -2.370 1.00 0.00 H new HETATM 0 HG2 DAR A 22 4.583 2.452 -1.831 1.00 0.00 H new HETATM 0 HE DAR A 22 6.565 1.881 -3.828 1.00 0.00 H new HETATM 0 HD3 DAR A 22 3.629 2.293 -4.104 1.00 0.00 H new HETATM 0 HD2 DAR A 22 4.686 3.576 -4.658 1.00 0.00 H new HETATM 0 HB3 DAR A 22 2.701 3.962 -2.589 1.00 0.00 H new HETATM 0 HB2 DAR A 22 3.898 5.203 -2.903 1.00 0.00 H new HETATM 0 HA DAR A 22 2.835 5.626 -0.795 1.00 0.00 H new HETATM 0 H DAR A 22 2.810 2.846 -0.296 1.00 0.00 H new HETATM 376 N DGL A 23 5.530 4.662 0.599 1.00 0.00 N HETATM 377 CA DGL A 23 6.723 5.130 1.283 1.00 0.00 C HETATM 378 C DGL A 23 6.435 6.415 2.078 1.00 0.00 C HETATM 379 O DGL A 23 7.213 7.378 2.054 1.00 0.00 O HETATM 380 CB DGL A 23 7.185 4.038 2.243 1.00 0.00 C HETATM 381 CG DGL A 23 8.360 4.396 3.115 1.00 0.00 C HETATM 382 CD DGL A 23 8.707 3.283 4.049 1.00 0.00 C HETATM 383 OE1 DGL A 23 9.532 2.437 3.678 1.00 0.00 O HETATM 384 OE2 DGL A 23 8.160 3.234 5.180 1.00 0.00 O HETATM 0 HG3 DGL A 23 9.221 4.629 2.489 1.00 0.00 H new HETATM 0 HG2 DGL A 23 8.129 5.294 3.687 1.00 0.00 H new HETATM 0 HE2 DGL A 23 8.846 3.116 5.870 1.00 0.00 H new HETATM 0 HB3 DGL A 23 6.348 3.765 2.885 1.00 0.00 H new HETATM 0 HB2 DGL A 23 7.443 3.153 1.662 1.00 0.00 H new HETATM 0 HA DGL A 23 7.494 5.351 0.545 1.00 0.00 H new HETATM 391 N DGL A 24 5.316 6.423 2.749 1.00 0.00 N HETATM 392 CA DGL A 24 4.960 7.510 3.645 1.00 0.00 C HETATM 393 C DGL A 24 3.809 8.364 3.125 1.00 0.00 C HETATM 394 O DGL A 24 3.735 9.553 3.410 1.00 0.00 O HETATM 395 CB DGL A 24 4.677 6.938 5.028 1.00 0.00 C HETATM 396 CG DGL A 24 3.811 5.690 5.005 1.00 0.00 C HETATM 397 CD DGL A 24 3.709 5.037 6.344 1.00 0.00 C HETATM 398 OE1 DGL A 24 4.691 4.387 6.779 1.00 0.00 O HETATM 399 OE2 DGL A 24 2.652 5.126 6.982 1.00 0.00 O HETATM 0 HG3 DGL A 24 2.812 5.952 4.656 1.00 0.00 H new HETATM 0 HG2 DGL A 24 4.223 4.979 4.289 1.00 0.00 H new HETATM 0 HB3 DGL A 24 5.623 6.704 5.516 1.00 0.00 H new HETATM 0 HB2 DGL A 24 4.186 7.700 5.633 1.00 0.00 H new HETATM 0 HA DGL A 24 5.806 8.195 3.705 1.00 0.00 H new ATOM 406 N SER A 25 2.939 7.766 2.369 1.00 0.00 N ATOM 407 CA SER A 25 1.821 8.457 1.794 1.00 0.00 C ATOM 408 C SER A 25 0.565 8.252 2.649 1.00 0.00 C ATOM 409 O SER A 25 0.576 7.478 3.615 1.00 0.00 O ATOM 410 CB SER A 25 1.571 7.910 0.393 1.00 0.00 C ATOM 411 OG SER A 25 2.735 7.991 -0.408 1.00 0.00 O ATOM 0 H SER A 25 2.984 6.775 2.131 1.00 0.00 H new ATOM 0 HA SER A 25 2.044 9.523 1.751 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.244 6.872 0.459 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.763 8.469 -0.079 1.00 0.00 H new ATOM 0 HG SER A 25 2.507 7.783 -1.338 1.00 0.00 H new ATOM 417 N ASP A 26 -0.491 8.967 2.293 1.00 0.00 N ATOM 418 CA ASP A 26 -1.822 8.831 2.911 1.00 0.00 C ATOM 419 C ASP A 26 -2.836 8.749 1.778 1.00 0.00 C ATOM 420 O ASP A 26 -4.060 8.897 1.961 1.00 0.00 O ATOM 421 CB ASP A 26 -2.138 10.039 3.818 1.00 0.00 C ATOM 422 CG ASP A 26 -2.241 11.358 3.068 1.00 0.00 C ATOM 423 OD1 ASP A 26 -1.196 11.963 2.761 1.00 0.00 O ATOM 424 OD2 ASP A 26 -3.378 11.831 2.793 1.00 0.00 O ATOM 0 H ASP A 26 -0.458 9.672 1.556 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.857 7.939 3.536 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.077 9.854 4.340 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.362 10.124 4.579 1.00 0.00 H new TER 429 ASP A 26