USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 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 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 HE2 : A 23 DGL OE2 : A 23 DGL CD :(short bond) 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 Set 1.1: A 7 LYS NZ :NH3+ 178:sc= 1.16 (180deg=-0.0139) USER MOD Set 1.2: A 18 DGL OE2 : rot -97:sc= 0.984 USER MOD Single : A 1 ASN : amide:sc= -0.564 K(o=-0.56,f=0) USER MOD Single : A 1 ASN N :NH3+ -158:sc= -0.0449 (180deg=-0.166) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -159:sc= 1.08 (180deg=0.828) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 DGL OE2 : rot 179:sc= 0 USER MOD Single : A 24 DGL OE2 : rot 167:sc= 0 USER MOD Single : A 25 SER OG : rot -80:sc= -0.822 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.449 9.091 0.583 1.00 0.00 N ATOM 2 CA ASN A 1 -3.528 8.941 -0.393 1.00 0.00 C ATOM 3 C ASN A 1 -4.503 7.861 0.085 1.00 0.00 C ATOM 4 O ASN A 1 -4.150 6.681 0.103 1.00 0.00 O ATOM 5 CB ASN A 1 -2.955 8.548 -1.774 1.00 0.00 C ATOM 6 CG ASN A 1 -2.062 9.602 -2.426 1.00 0.00 C ATOM 7 OD1 ASN A 1 -1.120 9.263 -3.147 1.00 0.00 O ATOM 8 ND2 ASN A 1 -2.339 10.863 -2.208 1.00 0.00 N ATOM 0 H3 ASN A 1 -2.012 10.029 0.476 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.052 9.892 -0.489 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.383 7.626 -1.664 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.785 8.330 -2.446 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -1.770 11.592 -2.639 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.124 11.116 -1.608 1.00 0.00 H new ATOM 15 N PRO A 2 -5.737 8.245 0.496 1.00 0.00 N ATOM 16 CA PRO A 2 -6.737 7.305 1.043 1.00 0.00 C ATOM 17 C PRO A 2 -7.070 6.156 0.093 1.00 0.00 C ATOM 18 O PRO A 2 -7.142 4.995 0.511 1.00 0.00 O ATOM 19 CB PRO A 2 -7.978 8.178 1.265 1.00 0.00 C ATOM 20 CG PRO A 2 -7.454 9.562 1.378 1.00 0.00 C ATOM 21 CD PRO A 2 -6.263 9.631 0.472 1.00 0.00 C ATOM 0 HA PRO A 2 -6.364 6.822 1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.679 8.087 0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.513 7.883 2.168 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.210 10.290 1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.175 9.790 2.407 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.541 9.938 -0.536 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.525 10.348 0.831 1.00 0.00 H new ATOM 29 N GLU A 3 -7.231 6.476 -1.184 1.00 0.00 N ATOM 30 CA GLU A 3 -7.572 5.481 -2.187 1.00 0.00 C ATOM 31 C GLU A 3 -6.432 4.470 -2.319 1.00 0.00 C ATOM 32 O GLU A 3 -6.657 3.249 -2.395 1.00 0.00 O ATOM 33 CB GLU A 3 -7.867 6.162 -3.534 1.00 0.00 C ATOM 34 CG GLU A 3 -8.290 5.216 -4.643 1.00 0.00 C ATOM 35 CD GLU A 3 -9.581 4.493 -4.354 1.00 0.00 C ATOM 36 OE1 GLU A 3 -9.599 3.589 -3.502 1.00 0.00 O ATOM 37 OE2 GLU A 3 -10.608 4.798 -5.003 1.00 0.00 O ATOM 0 H GLU A 3 -7.130 7.423 -1.549 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.471 4.949 -1.877 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -8.653 6.903 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.976 6.702 -3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.398 5.780 -5.570 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.500 4.483 -4.806 1.00 0.00 H new ATOM 44 N LEU A 4 -5.215 4.977 -2.291 1.00 0.00 N ATOM 45 CA LEU A 4 -4.031 4.148 -2.380 1.00 0.00 C ATOM 46 C LEU A 4 -3.925 3.255 -1.152 1.00 0.00 C ATOM 47 O LEU A 4 -3.618 2.077 -1.262 1.00 0.00 O ATOM 48 CB LEU A 4 -2.779 5.013 -2.515 1.00 0.00 C ATOM 49 CG LEU A 4 -1.448 4.265 -2.620 1.00 0.00 C ATOM 50 CD1 LEU A 4 -1.393 3.411 -3.876 1.00 0.00 C ATOM 51 CD2 LEU A 4 -0.291 5.235 -2.584 1.00 0.00 C ATOM 0 H LEU A 4 -5.020 5.975 -2.206 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.112 3.520 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.890 5.640 -3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.730 5.681 -1.655 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.369 3.599 -1.761 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.435 2.892 -3.922 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.201 2.680 -3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.503 4.048 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.647 4.685 -2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.373 5.930 -3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.311 5.791 -1.647 1.00 0.00 H new ATOM 63 N GLN A 5 -4.229 3.809 0.012 1.00 0.00 N ATOM 64 CA GLN A 5 -4.177 3.042 1.245 1.00 0.00 C ATOM 65 C GLN A 5 -5.242 1.944 1.275 1.00 0.00 C ATOM 66 O GLN A 5 -5.064 0.909 1.940 1.00 0.00 O ATOM 67 CB GLN A 5 -4.243 3.934 2.484 1.00 0.00 C ATOM 68 CG GLN A 5 -3.057 4.882 2.613 1.00 0.00 C ATOM 69 CD GLN A 5 -3.063 5.647 3.915 1.00 0.00 C ATOM 70 OE1 GLN A 5 -3.633 6.737 4.016 1.00 0.00 O ATOM 71 NE2 GLN A 5 -2.438 5.093 4.917 1.00 0.00 N ATOM 0 H GLN A 5 -4.513 4.782 0.128 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.206 2.548 1.268 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.163 4.518 2.453 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.294 3.305 3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.131 4.312 2.535 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.068 5.587 1.782 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.978 4.191 4.795 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.409 5.562 5.822 1.00 0.00 H new ATOM 80 N ARG A 6 -6.348 2.146 0.556 1.00 0.00 N ATOM 81 CA ARG A 6 -7.347 1.089 0.430 1.00 0.00 C ATOM 82 C ARG A 6 -6.757 -0.053 -0.383 1.00 0.00 C ATOM 83 O ARG A 6 -6.939 -1.233 -0.048 1.00 0.00 O ATOM 84 CB ARG A 6 -8.669 1.563 -0.201 1.00 0.00 C ATOM 85 CG ARG A 6 -9.378 2.659 0.568 1.00 0.00 C ATOM 86 CD ARG A 6 -10.847 2.779 0.166 1.00 0.00 C ATOM 87 NE ARG A 6 -11.076 3.073 -1.262 1.00 0.00 N ATOM 88 CZ ARG A 6 -12.288 3.078 -1.853 1.00 0.00 C ATOM 89 NH1 ARG A 6 -13.375 2.741 -1.161 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.395 3.409 -3.129 1.00 0.00 N ATOM 0 H ARG A 6 -6.570 3.011 0.064 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.598 0.759 1.438 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.467 1.919 -1.211 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.340 0.709 -0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.310 2.455 1.637 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.875 3.610 0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.355 1.848 0.417 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.309 3.565 0.763 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.263 3.287 -1.840 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -13.293 2.477 -0.179 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.289 2.747 -1.613 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.562 3.659 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.310 3.414 -3.580 1.00 0.00 H new ATOM 104 N LYS A 7 -6.025 0.313 -1.430 1.00 0.00 N ATOM 105 CA LYS A 7 -5.300 -0.636 -2.263 1.00 0.00 C ATOM 106 C LYS A 7 -4.297 -1.433 -1.431 1.00 0.00 C ATOM 107 O LYS A 7 -4.195 -2.636 -1.597 1.00 0.00 O ATOM 108 CB LYS A 7 -4.609 0.084 -3.437 1.00 0.00 C ATOM 109 CG LYS A 7 -3.471 -0.690 -4.092 1.00 0.00 C ATOM 110 CD LYS A 7 -2.864 0.081 -5.248 1.00 0.00 C ATOM 111 CE LYS A 7 -1.470 -0.429 -5.585 1.00 0.00 C ATOM 112 NZ LYS A 7 -1.439 -1.860 -5.959 1.00 0.00 N ATOM 0 H LYS A 7 -5.918 1.283 -1.725 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.017 -1.342 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.358 0.309 -4.196 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.220 1.038 -3.080 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.700 -0.902 -3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.842 -1.651 -4.450 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.507 -0.007 -6.124 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.814 1.140 -4.995 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.064 0.162 -6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.817 -0.272 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.467 -2.133 -6.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.765 -2.436 -5.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.063 -2.019 -6.775 1.00 0.00 H new ATOM 126 N CYS A 8 -3.594 -0.761 -0.523 1.00 0.00 N ATOM 127 CA CYS A 8 -2.626 -1.424 0.366 1.00 0.00 C ATOM 128 C CYS A 8 -3.297 -2.583 1.122 1.00 0.00 C ATOM 129 O CYS A 8 -2.856 -3.738 1.048 1.00 0.00 O ATOM 130 CB CYS A 8 -2.054 -0.427 1.387 1.00 0.00 C ATOM 131 SG CYS A 8 -1.359 1.102 0.677 1.00 0.00 S ATOM 0 H CYS A 8 -3.672 0.246 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.816 -1.811 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.844 -0.156 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.275 -0.928 1.962 1.00 0.00 H new ATOM 136 N LYS A 9 -4.420 -2.287 1.772 1.00 0.00 N ATOM 137 CA LYS A 9 -5.100 -3.283 2.579 1.00 0.00 C ATOM 138 C LYS A 9 -5.902 -4.251 1.693 1.00 0.00 C ATOM 139 O LYS A 9 -6.344 -5.300 2.142 1.00 0.00 O ATOM 140 CB LYS A 9 -6.011 -2.621 3.624 1.00 0.00 C ATOM 141 CG LYS A 9 -6.446 -3.561 4.751 1.00 0.00 C ATOM 142 CD LYS A 9 -5.266 -3.925 5.651 1.00 0.00 C ATOM 143 CE LYS A 9 -5.655 -4.916 6.738 1.00 0.00 C ATOM 144 NZ LYS A 9 -5.935 -6.262 6.193 1.00 0.00 N ATOM 0 H LYS A 9 -4.871 -1.372 1.753 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.341 -3.857 3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.490 -1.767 4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.899 -2.233 3.124 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.227 -3.085 5.345 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.877 -4.468 4.326 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.466 -4.350 5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.870 -3.020 6.112 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.851 -4.983 7.471 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.536 -4.548 7.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.521 -6.795 6.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.442 -6.172 5.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.039 -6.767 6.038 1.00 0.00 H new ATOM 158 N GLU A 10 -6.114 -3.879 0.449 1.00 0.00 N ATOM 159 CA GLU A 10 -6.778 -4.752 -0.497 1.00 0.00 C ATOM 160 C GLU A 10 -5.783 -5.790 -1.015 1.00 0.00 C ATOM 161 O GLU A 10 -6.115 -6.966 -1.200 1.00 0.00 O ATOM 162 CB GLU A 10 -7.324 -3.936 -1.651 1.00 0.00 C ATOM 163 CG GLU A 10 -8.182 -4.715 -2.601 1.00 0.00 C ATOM 164 CD GLU A 10 -8.702 -3.863 -3.706 1.00 0.00 C ATOM 165 OE1 GLU A 10 -9.632 -3.072 -3.471 1.00 0.00 O ATOM 166 OE2 GLU A 10 -8.213 -3.978 -4.837 1.00 0.00 O ATOM 0 H GLU A 10 -5.835 -2.975 0.067 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.605 -5.262 -0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.906 -3.105 -1.251 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.489 -3.504 -2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.604 -5.539 -3.019 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.018 -5.155 -2.058 1.00 0.00 H new ATOM 173 N LEU A 11 -4.568 -5.339 -1.237 1.00 0.00 N ATOM 174 CA LEU A 11 -3.484 -6.174 -1.699 1.00 0.00 C ATOM 175 C LEU A 11 -3.061 -7.122 -0.572 1.00 0.00 C ATOM 176 O LEU A 11 -2.644 -8.266 -0.805 1.00 0.00 O ATOM 177 CB LEU A 11 -2.323 -5.281 -2.141 1.00 0.00 C ATOM 178 CG LEU A 11 -1.121 -5.969 -2.766 1.00 0.00 C ATOM 179 CD1 LEU A 11 -1.516 -6.712 -4.031 1.00 0.00 C ATOM 180 CD2 LEU A 11 -0.048 -4.959 -3.070 1.00 0.00 C ATOM 0 H LEU A 11 -4.302 -4.364 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.800 -6.777 -2.550 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.708 -4.555 -2.857 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.978 -4.720 -1.273 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.734 -6.696 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.637 -7.195 -4.458 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.265 -7.467 -3.791 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.930 -6.008 -4.753 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.809 -5.462 -3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.436 -4.215 -3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.261 -4.468 -2.147 1.00 0.00 H new HETATM 192 N DAS A 12 -3.167 -6.631 0.639 1.00 0.00 N HETATM 193 CA DAS A 12 -2.933 -7.430 1.823 1.00 0.00 C HETATM 194 C DAS A 12 -1.587 -7.119 2.409 1.00 0.00 C HETATM 195 O DAS A 12 -1.341 -6.013 2.859 1.00 0.00 O HETATM 196 CB DAS A 12 -4.040 -7.202 2.845 1.00 0.00 C HETATM 197 CG DAS A 12 -3.809 -7.895 4.161 1.00 0.00 C HETATM 198 OD1 DAS A 12 -3.916 -9.132 4.231 1.00 0.00 O HETATM 199 OD2 DAS A 12 -3.593 -7.196 5.170 1.00 0.00 O HETATM 0 HB3 DAS A 12 -4.142 -6.131 3.023 1.00 0.00 H new HETATM 0 HB2 DAS A 12 -4.985 -7.547 2.425 1.00 0.00 H new HETATM 0 HA DAS A 12 -2.943 -8.483 1.541 1.00 0.00 H new ATOM 204 N THR A 13 -0.726 -8.087 2.408 1.00 0.00 N ATOM 205 CA THR A 13 0.626 -7.908 2.874 1.00 0.00 C ATOM 206 C THR A 13 1.605 -8.065 1.709 1.00 0.00 C ATOM 207 O THR A 13 2.810 -7.888 1.857 1.00 0.00 O ATOM 208 CB THR A 13 0.943 -8.918 3.997 1.00 0.00 C ATOM 209 OG1 THR A 13 0.496 -10.226 3.598 1.00 0.00 O ATOM 210 CG2 THR A 13 0.255 -8.523 5.300 1.00 0.00 C ATOM 0 H THR A 13 -0.935 -9.031 2.084 1.00 0.00 H new ATOM 0 HA THR A 13 0.732 -6.903 3.282 1.00 0.00 H new ATOM 0 HB THR A 13 2.020 -8.923 4.165 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.697 -10.871 4.308 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.496 -9.252 6.074 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.601 -7.537 5.610 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.824 -8.497 5.148 1.00 0.00 H new ATOM 218 N ARG A 14 1.050 -8.361 0.537 1.00 0.00 N ATOM 219 CA ARG A 14 1.828 -8.585 -0.682 1.00 0.00 C ATOM 220 C ARG A 14 2.612 -7.341 -1.097 1.00 0.00 C ATOM 221 O ARG A 14 2.158 -6.207 -0.876 1.00 0.00 O ATOM 222 CB ARG A 14 0.925 -9.043 -1.826 1.00 0.00 C ATOM 223 CG ARG A 14 0.409 -10.461 -1.708 1.00 0.00 C ATOM 224 CD ARG A 14 -0.608 -10.756 -2.798 1.00 0.00 C ATOM 225 NE ARG A 14 -0.049 -10.571 -4.143 1.00 0.00 N ATOM 226 CZ ARG A 14 -0.736 -10.171 -5.228 1.00 0.00 C ATOM 227 NH1 ARG A 14 -2.028 -9.886 -5.138 1.00 0.00 N ATOM 228 NH2 ARG A 14 -0.117 -10.060 -6.394 1.00 0.00 N ATOM 0 H ARG A 14 0.043 -8.453 0.404 1.00 0.00 H new ATOM 0 HA ARG A 14 2.548 -9.373 -0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.073 -8.367 -1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.475 -8.950 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.240 -11.163 -1.780 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.047 -10.607 -0.729 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.964 -11.781 -2.692 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.472 -10.103 -2.673 1.00 0.00 H new ATOM 0 HE ARG A 14 0.945 -10.762 -4.265 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.507 -9.969 -4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.542 -9.583 -5.965 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.877 -10.278 -6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.634 -9.757 -7.219 1.00 0.00 H new HETATM 242 N DPR A 15 3.818 -7.538 -1.674 1.00 0.00 N HETATM 243 CA DPR A 15 4.685 -6.440 -2.126 1.00 0.00 C HETATM 244 CB DPR A 15 5.904 -7.159 -2.727 1.00 0.00 C HETATM 245 CG DPR A 15 5.413 -8.526 -3.042 1.00 0.00 C HETATM 246 CD DPR A 15 4.426 -8.852 -1.967 1.00 0.00 C HETATM 247 C DPR A 15 5.118 -5.528 -0.977 1.00 0.00 C HETATM 248 O DPR A 15 5.483 -4.369 -1.203 1.00 0.00 O HETATM 0 HG3 DPR A 15 4.946 -8.558 -4.027 1.00 0.00 H new HETATM 0 HG2 DPR A 15 6.232 -9.245 -3.054 1.00 0.00 H new HETATM 0 HD3 DPR A 15 4.910 -9.279 -1.089 1.00 0.00 H new HETATM 0 HD2 DPR A 15 3.684 -9.575 -2.305 1.00 0.00 H new HETATM 0 HB3 DPR A 15 6.263 -6.651 -3.622 1.00 0.00 H new HETATM 0 HB2 DPR A 15 6.735 -7.188 -2.022 1.00 0.00 H new HETATM 0 HA DPR A 15 4.171 -5.787 -2.831 1.00 0.00 H new HETATM 256 N DGL A 16 5.054 -6.045 0.255 1.00 0.00 N HETATM 257 CA DGL A 16 5.401 -5.270 1.432 1.00 0.00 C HETATM 258 C DGL A 16 4.414 -4.117 1.520 1.00 0.00 C HETATM 259 O DGL A 16 4.815 -2.953 1.572 1.00 0.00 O HETATM 260 CB DGL A 16 5.345 -6.164 2.697 1.00 0.00 C HETATM 261 CG DGL A 16 6.088 -5.644 3.949 1.00 0.00 C HETATM 262 CD DGL A 16 5.567 -4.341 4.522 1.00 0.00 C HETATM 263 OE1 DGL A 16 6.297 -3.326 4.480 1.00 0.00 O HETATM 264 OE2 DGL A 16 4.421 -4.315 5.037 1.00 0.00 O HETATM 0 HG3 DGL A 16 6.036 -6.408 4.724 1.00 0.00 H new HETATM 0 HG2 DGL A 16 7.141 -5.515 3.698 1.00 0.00 H new HETATM 0 HE2 DGL A 16 4.233 -3.413 5.372 1.00 0.00 H new HETATM 0 HB3 DGL A 16 4.298 -6.315 2.961 1.00 0.00 H new HETATM 0 HB2 DGL A 16 5.753 -7.142 2.441 1.00 0.00 H new HETATM 0 HA DGL A 16 6.417 -4.883 1.363 1.00 0.00 H new HETATM 271 N DAL A 17 3.133 -4.454 1.421 1.00 0.00 N HETATM 272 CA DAL A 17 2.055 -3.476 1.469 1.00 0.00 C HETATM 273 CB DAL A 17 0.711 -4.166 1.453 1.00 0.00 C HETATM 274 C DAL A 17 2.151 -2.527 0.300 1.00 0.00 C HETATM 275 O DAL A 17 2.015 -1.326 0.468 1.00 0.00 O HETATM 0 HB3 DAL A 17 0.614 -4.753 0.540 1.00 0.00 H new HETATM 0 HB2 DAL A 17 0.630 -4.824 2.318 1.00 0.00 H new HETATM 0 HB1 DAL A 17 -0.082 -3.419 1.489 1.00 0.00 H new HETATM 0 HA DAL A 17 2.152 -2.911 2.396 1.00 0.00 H new HETATM 0 H DAL A 17 2.917 -5.450 1.383 1.00 0.00 H new HETATM 281 N DGL A 18 2.424 -3.085 -0.879 1.00 0.00 N HETATM 282 CA DGL A 18 2.572 -2.317 -2.116 1.00 0.00 C HETATM 283 C DGL A 18 3.586 -1.188 -1.919 1.00 0.00 C HETATM 284 O DGL A 18 3.295 -0.011 -2.150 1.00 0.00 O HETATM 285 CB DGL A 18 3.049 -3.250 -3.239 1.00 0.00 C HETATM 286 CG DGL A 18 3.142 -2.609 -4.613 1.00 0.00 C HETATM 287 CD DGL A 18 1.811 -2.139 -5.135 1.00 0.00 C HETATM 288 OE1 DGL A 18 1.487 -0.953 -4.991 1.00 0.00 O HETATM 289 OE2 DGL A 18 1.064 -2.951 -5.729 1.00 0.00 O HETATM 0 HG3 DGL A 18 3.827 -1.763 -4.567 1.00 0.00 H new HETATM 0 HG2 DGL A 18 3.568 -3.326 -5.314 1.00 0.00 H new HETATM 0 HE2 DGL A 18 1.183 -2.857 -6.697 1.00 0.00 H new HETATM 0 HB3 DGL A 18 4.030 -3.643 -2.971 1.00 0.00 H new HETATM 0 HB2 DGL A 18 2.370 -4.100 -3.297 1.00 0.00 H new HETATM 0 HA DGL A 18 1.609 -1.882 -2.384 1.00 0.00 H new HETATM 296 N DAR A 19 4.749 -1.546 -1.435 1.00 0.00 N HETATM 297 CA DAR A 19 5.808 -0.587 -1.214 1.00 0.00 C HETATM 298 CB DAR A 19 7.135 -1.298 -0.950 1.00 0.00 C HETATM 299 CG DAR A 19 7.597 -2.191 -2.094 1.00 0.00 C HETATM 300 CD DAR A 19 7.808 -1.398 -3.369 1.00 0.00 C HETATM 301 NE DAR A 19 8.849 -0.381 -3.207 1.00 0.00 N HETATM 302 CZ DAR A 19 8.899 0.783 -3.860 1.00 0.00 C HETATM 303 NH1 DAR A 19 9.928 1.602 -3.675 1.00 0.00 N HETATM 304 NH2 DAR A 19 7.909 1.144 -4.669 1.00 0.00 N HETATM 305 C DAR A 19 5.464 0.343 -0.060 1.00 0.00 C HETATM 306 O DAR A 19 5.771 1.540 -0.101 1.00 0.00 O HETATM 0 HH22 DAR A 19 7.954 2.034 -5.164 1.00 0.00 H new HETATM 0 HH21 DAR A 19 7.104 0.531 -4.795 1.00 0.00 H new HETATM 0 HH12 DAR A 19 9.968 2.491 -4.173 1.00 0.00 H new HETATM 0 HH11 DAR A 19 10.678 1.342 -3.035 1.00 0.00 H new HETATM 0 HG3 DAR A 19 8.526 -2.688 -1.816 1.00 0.00 H new HETATM 0 HG2 DAR A 19 6.857 -2.972 -2.269 1.00 0.00 H new HETATM 0 HE DAR A 19 9.597 -0.577 -2.541 1.00 0.00 H new HETATM 0 HD3 DAR A 19 8.083 -2.075 -4.178 1.00 0.00 H new HETATM 0 HD2 DAR A 19 6.873 -0.919 -3.659 1.00 0.00 H new HETATM 0 HB3 DAR A 19 7.903 -0.550 -0.753 1.00 0.00 H new HETATM 0 HB2 DAR A 19 7.039 -1.902 -0.047 1.00 0.00 H new HETATM 0 HA DAR A 19 5.913 0.014 -2.118 1.00 0.00 H new HETATM 0 H DAR A 19 4.951 -2.545 -1.401 1.00 0.00 H new HETATM 320 N DLY A 20 4.778 -0.194 0.935 1.00 0.00 N HETATM 321 CA DLY A 20 4.405 0.560 2.116 1.00 0.00 C HETATM 322 C DLY A 20 3.346 1.626 1.798 1.00 0.00 C HETATM 323 O DLY A 20 3.223 2.641 2.513 1.00 0.00 O HETATM 324 CB DLY A 20 3.991 -0.374 3.254 1.00 0.00 C HETATM 325 CG DLY A 20 3.699 0.325 4.564 1.00 0.00 C HETATM 326 CD DLY A 20 3.730 -0.658 5.705 1.00 0.00 C HETATM 327 CE DLY A 20 3.441 0.008 7.039 1.00 0.00 C HETATM 328 NZ DLY A 20 4.253 1.217 7.247 1.00 0.00 N HETATM 0 HZ2 DLY A 20 4.153 1.757 8.106 1.00 0.00 H new HETATM 0 HZ1 DLY A 20 4.916 1.515 6.532 1.00 0.00 H new HETATM 0 HG3 DLY A 20 4.433 1.112 4.734 1.00 0.00 H new HETATM 0 HG2 DLY A 20 2.722 0.805 4.517 1.00 0.00 H new HETATM 0 HE3 DLY A 20 2.384 0.270 7.091 1.00 0.00 H new HETATM 0 HE2 DLY A 20 3.634 -0.700 7.845 1.00 0.00 H new HETATM 0 HD3 DLY A 20 2.996 -1.444 5.526 1.00 0.00 H new HETATM 0 HD2 DLY A 20 4.708 -1.138 5.744 1.00 0.00 H new HETATM 0 HB3 DLY A 20 3.104 -0.929 2.947 1.00 0.00 H new HETATM 0 HB2 DLY A 20 4.784 -1.104 3.415 1.00 0.00 H new HETATM 0 HA DLY A 20 5.283 1.105 2.462 1.00 0.00 H new HETATM 342 N DCY A 21 2.597 1.406 0.732 1.00 0.00 N HETATM 343 CA DCY A 21 1.683 2.408 0.216 1.00 0.00 C HETATM 344 C DCY A 21 2.466 3.685 -0.102 1.00 0.00 C HETATM 345 O DCY A 21 2.199 4.738 0.461 1.00 0.00 O HETATM 346 CB DCY A 21 0.982 1.894 -1.049 1.00 0.00 C HETATM 347 SG DCY A 21 -0.128 0.472 -0.798 1.00 0.00 S HETATM 0 HB3 DCY A 21 0.406 2.711 -1.483 1.00 0.00 H new HETATM 0 HB2 DCY A 21 1.742 1.616 -1.779 1.00 0.00 H new HETATM 0 HA DCY A 21 0.923 2.621 0.967 1.00 0.00 H new HETATM 352 N DAR A 22 3.508 3.543 -0.926 1.00 0.00 N HETATM 353 CA DAR A 22 4.350 4.673 -1.339 1.00 0.00 C HETATM 354 CB DAR A 22 5.129 4.336 -2.612 1.00 0.00 C HETATM 355 CG DAR A 22 4.297 4.355 -3.885 1.00 0.00 C HETATM 356 CD DAR A 22 3.868 5.775 -4.237 1.00 0.00 C HETATM 357 NE DAR A 22 5.030 6.653 -4.485 1.00 0.00 N HETATM 358 CZ DAR A 22 5.083 7.976 -4.217 1.00 0.00 C HETATM 359 NH1 DAR A 22 4.050 8.588 -3.651 1.00 0.00 N HETATM 360 NH2 DAR A 22 6.171 8.677 -4.516 1.00 0.00 N HETATM 361 C DAR A 22 5.300 5.110 -0.229 1.00 0.00 C HETATM 362 O DAR A 22 5.856 6.210 -0.266 1.00 0.00 O HETATM 0 HH22 DAR A 22 6.206 9.676 -4.312 1.00 0.00 H new HETATM 0 HH21 DAR A 22 6.971 8.217 -4.950 1.00 0.00 H new HETATM 0 HH12 DAR A 22 4.096 9.587 -3.451 1.00 0.00 H new HETATM 0 HH11 DAR A 22 3.210 8.059 -3.416 1.00 0.00 H new HETATM 0 HG3 DAR A 22 4.874 3.931 -4.707 1.00 0.00 H new HETATM 0 HG2 DAR A 22 3.416 3.726 -3.757 1.00 0.00 H new HETATM 0 HE DAR A 22 5.861 6.225 -4.892 1.00 0.00 H new HETATM 0 HD3 DAR A 22 3.233 5.754 -5.122 1.00 0.00 H new HETATM 0 HD2 DAR A 22 3.269 6.186 -3.424 1.00 0.00 H new HETATM 0 HB3 DAR A 22 5.950 5.045 -2.719 1.00 0.00 H new HETATM 0 HB2 DAR A 22 5.575 3.348 -2.499 1.00 0.00 H new HETATM 0 HA DAR A 22 3.685 5.510 -1.550 1.00 0.00 H new HETATM 0 H DAR A 22 3.504 2.683 -1.474 1.00 0.00 H new HETATM 376 N DGL A 23 5.505 4.233 0.729 1.00 0.00 N HETATM 377 CA DGL A 23 6.322 4.515 1.899 1.00 0.00 C HETATM 378 C DGL A 23 5.705 5.659 2.707 1.00 0.00 C HETATM 379 O DGL A 23 6.365 6.651 3.011 1.00 0.00 O HETATM 380 CB DGL A 23 6.404 3.253 2.762 1.00 0.00 C HETATM 381 CG DGL A 23 7.219 3.368 4.034 1.00 0.00 C HETATM 382 CD DGL A 23 7.151 2.105 4.861 1.00 0.00 C HETATM 383 OE1 DGL A 23 6.399 2.065 5.859 1.00 0.00 O HETATM 384 OE2 DGL A 23 7.849 1.128 4.538 1.00 0.00 O HETATM 0 HG3 DGL A 23 8.258 3.582 3.782 1.00 0.00 H new HETATM 0 HG2 DGL A 23 6.855 4.209 4.624 1.00 0.00 H new HETATM 0 HB3 DGL A 23 5.391 2.954 3.030 1.00 0.00 H new HETATM 0 HB2 DGL A 23 6.824 2.450 2.157 1.00 0.00 H new HETATM 0 HA DGL A 23 7.322 4.812 1.584 1.00 0.00 H new HETATM 391 N DGL A 24 4.425 5.544 2.998 1.00 0.00 N HETATM 392 CA DGL A 24 3.774 6.518 3.850 1.00 0.00 C HETATM 393 C DGL A 24 2.923 7.519 3.090 1.00 0.00 C HETATM 394 O DGL A 24 2.623 8.597 3.620 1.00 0.00 O HETATM 395 CB DGL A 24 2.949 5.826 4.916 1.00 0.00 C HETATM 396 CG DGL A 24 3.775 4.961 5.831 1.00 0.00 C HETATM 397 CD DGL A 24 2.953 4.250 6.854 1.00 0.00 C HETATM 398 OE1 DGL A 24 2.499 3.132 6.574 1.00 0.00 O HETATM 399 OE2 DGL A 24 2.775 4.771 7.982 1.00 0.00 O HETATM 0 HG3 DGL A 24 4.320 4.228 5.236 1.00 0.00 H new HETATM 0 HG2 DGL A 24 4.518 5.579 6.335 1.00 0.00 H new HETATM 0 HE2 DGL A 24 2.063 4.291 8.455 1.00 0.00 H new HETATM 0 HB3 DGL A 24 2.427 6.578 5.509 1.00 0.00 H new HETATM 0 HB2 DGL A 24 2.186 5.213 4.436 1.00 0.00 H new HETATM 0 HA DGL A 24 4.574 7.091 4.320 1.00 0.00 H new ATOM 406 N SER A 25 2.515 7.188 1.882 1.00 0.00 N ATOM 407 CA SER A 25 1.686 8.087 1.120 1.00 0.00 C ATOM 408 C SER A 25 0.303 8.206 1.773 1.00 0.00 C ATOM 409 O SER A 25 -0.317 7.207 2.149 1.00 0.00 O ATOM 410 CB SER A 25 1.601 7.638 -0.333 1.00 0.00 C ATOM 411 OG SER A 25 2.910 7.532 -0.891 1.00 0.00 O ATOM 0 H SER A 25 2.743 6.311 1.414 1.00 0.00 H new ATOM 0 HA SER A 25 2.137 9.079 1.119 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.092 6.676 -0.395 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.009 8.350 -0.908 1.00 0.00 H new ATOM 0 HG SER A 25 3.230 8.422 -1.147 1.00 0.00 H new ATOM 417 N ASP A 26 -0.145 9.427 1.936 1.00 0.00 N ATOM 418 CA ASP A 26 -1.392 9.741 2.649 1.00 0.00 C ATOM 419 C ASP A 26 -2.615 9.667 1.752 1.00 0.00 C ATOM 420 O ASP A 26 -3.696 10.105 2.146 1.00 0.00 O ATOM 421 CB ASP A 26 -1.317 11.137 3.300 1.00 0.00 C ATOM 422 CG ASP A 26 -1.156 12.262 2.295 1.00 0.00 C ATOM 423 OD1 ASP A 26 -2.153 12.723 1.718 1.00 0.00 O ATOM 424 OD2 ASP A 26 -0.023 12.718 2.070 1.00 0.00 O ATOM 0 H ASP A 26 0.340 10.250 1.579 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.500 8.980 3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.222 11.307 3.883 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.480 11.160 3.997 1.00 0.00 H new TER 429 ASP A 26