USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=33 USER MOD reduce.3.24.130724 removed 329 hydrogens (89 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 3 ASNHD21 : A 3 ASN ND2 : A 33 NAG C1 :(H bumps) USER MOD Set 1.1: A 36 MAN O4 : rot -144:sc= 1.79 USER MOD Set 1.2: A 38 MAN O3 : rot 130:sc= 0.0207 USER MOD Set 1.3: A 40 MAN O2 : rot -70:sc= 0.948 USER MOD Set 2.1: A 38 MAN O4 : rot -26:sc= 0.603 USER MOD Set 2.2: A 40 MAN O6 : rot -86:sc= 0.232 USER MOD Set 3.1: A 37 MAN O3 : rot -73:sc= 0.0548 USER MOD Set 3.2: A 39 MAN O2 : rot 158:sc= 0.0837 USER MOD Set 4.1: A 22 TYR OH : rot 180:sc= 0.609 USER MOD Set 4.2: A 25 THR OG1 : rot -81:sc= 0.685 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -74:sc= 0.702 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0761) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.5 X(o=-1.5,f=-1.5) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0654) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 27:sc= 0.391 USER MOD Single : A 33 NAG O3 : rot 145:sc= 0.00659 USER MOD Single : A 33 NAG O6 : rot 45:sc= 0.547 USER MOD Single : A 34 NAG O3 : rot 130:sc= 0.507 USER MOD Single : A 34 NAG O6 : rot 36:sc= 0.00741 USER MOD Single : A 35 MAN O2 : rot 152:sc= 0.0848 USER MOD Single : A 35 MAN O4 : rot -160:sc= 0.47 USER MOD Single : A 36 MAN O2 : rot 28:sc= 0.0115 USER MOD Single : A 37 MAN O4 : rot 160:sc= 0 USER MOD Single : A 37 MAN O6 : rot -28:sc= 0.0176 USER MOD Single : A 38 MAN O2 : rot 148:sc= 0.021 USER MOD Single : A 38 MAN O6 : rot -26:sc= 0.0267 USER MOD Single : A 39 MAN O3 : rot 148:sc= 0.0024 USER MOD Single : A 39 MAN O4 : rot -150:sc= 0.664 USER MOD Single : A 39 MAN O6 : rot 180:sc= 0.632 USER MOD Single : A 40 MAN O3 : rot 148:sc= 0.00094 USER MOD Single : A 40 MAN O4 : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.760 6.925 -2.161 1.00 0.00 N ATOM 2 CA CYS A 1 -3.449 6.603 -0.758 1.00 0.00 C ATOM 3 C CYS A 1 -4.719 6.611 0.096 1.00 0.00 C ATOM 4 O CYS A 1 -5.238 5.547 0.431 1.00 0.00 O ATOM 5 CB CYS A 1 -2.368 7.550 -0.214 1.00 0.00 C ATOM 6 SG CYS A 1 -1.878 7.322 1.521 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.884 6.914 -2.722 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.423 6.219 -2.540 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.192 7.869 -2.213 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.043 5.593 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.479 7.443 -0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.721 8.574 -0.336 1.00 0.00 H new ATOM 13 N SER A 2 -5.215 7.811 0.431 1.00 0.00 N ATOM 14 CA SER A 2 -6.421 8.039 1.217 1.00 0.00 C ATOM 15 C SER A 2 -6.334 7.337 2.578 1.00 0.00 C ATOM 16 O SER A 2 -5.633 7.814 3.468 1.00 0.00 O ATOM 17 CB SER A 2 -7.671 7.676 0.399 1.00 0.00 C ATOM 18 OG SER A 2 -7.731 8.468 -0.767 1.00 0.00 O ATOM 0 H SER A 2 -4.763 8.680 0.147 1.00 0.00 H new ATOM 0 HA SER A 2 -6.510 9.101 1.447 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.646 6.620 0.130 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.567 7.831 1.000 1.00 0.00 H new ATOM 0 HG SER A 2 -8.529 8.230 -1.284 1.00 0.00 H new ATOM 24 N ASN A 3 -7.036 6.207 2.734 1.00 0.00 N ATOM 25 CA ASN A 3 -7.034 5.396 3.944 1.00 0.00 C ATOM 26 C ASN A 3 -5.655 4.779 4.185 1.00 0.00 C ATOM 27 O ASN A 3 -4.987 4.354 3.243 1.00 0.00 O ATOM 28 CB ASN A 3 -8.110 4.305 3.847 1.00 0.00 C ATOM 29 CG ASN A 3 -7.938 3.425 2.610 1.00 0.00 C ATOM 30 OD1 ASN A 3 -7.221 2.427 2.653 1.00 0.00 O ATOM 31 ND2 ASN A 3 -8.596 3.815 1.512 1.00 0.00 N ATOM 0 H ASN A 3 -7.634 5.828 2.000 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.264 6.039 4.794 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.073 3.682 4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.095 4.771 3.824 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.177 4.653 1.536 1.00 0.00 H new ATOM 37 N LEU A 4 -5.252 4.716 5.460 1.00 0.00 N ATOM 38 CA LEU A 4 -4.008 4.102 5.901 1.00 0.00 C ATOM 39 C LEU A 4 -4.221 2.603 6.134 1.00 0.00 C ATOM 40 O LEU A 4 -3.993 2.095 7.231 1.00 0.00 O ATOM 41 CB LEU A 4 -3.448 4.836 7.133 1.00 0.00 C ATOM 42 CG LEU A 4 -4.437 4.954 8.310 1.00 0.00 C ATOM 43 CD1 LEU A 4 -3.711 4.688 9.634 1.00 0.00 C ATOM 44 CD2 LEU A 4 -5.071 6.351 8.366 1.00 0.00 C ATOM 0 H LEU A 4 -5.801 5.103 6.228 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.252 4.198 5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.555 4.314 7.476 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.137 5.837 6.834 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.223 4.215 8.157 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.417 4.774 10.460 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.287 3.684 9.621 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.911 5.417 9.763 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.763 6.403 9.206 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.290 7.100 8.493 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.611 6.543 7.439 1.00 0.00 H new ATOM 56 N SER A 5 -4.651 1.902 5.078 1.00 0.00 N ATOM 57 CA SER A 5 -4.846 0.460 5.057 1.00 0.00 C ATOM 58 C SER A 5 -4.298 -0.069 3.734 1.00 0.00 C ATOM 59 O SER A 5 -3.330 -0.825 3.728 1.00 0.00 O ATOM 60 CB SER A 5 -6.328 0.124 5.257 1.00 0.00 C ATOM 61 OG SER A 5 -6.513 -1.275 5.229 1.00 0.00 O ATOM 0 H SER A 5 -4.879 2.345 4.188 1.00 0.00 H new ATOM 0 HA SER A 5 -4.309 -0.021 5.874 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.676 0.526 6.209 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.925 0.594 4.475 1.00 0.00 H new ATOM 0 HG SER A 5 -7.462 -1.482 5.359 1.00 0.00 H new ATOM 67 N THR A 6 -4.881 0.370 2.613 1.00 0.00 N ATOM 68 CA THR A 6 -4.329 0.120 1.289 1.00 0.00 C ATOM 69 C THR A 6 -2.963 0.798 1.161 1.00 0.00 C ATOM 70 O THR A 6 -2.019 0.203 0.644 1.00 0.00 O ATOM 71 CB THR A 6 -5.287 0.637 0.205 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.489 2.028 0.347 1.00 0.00 O ATOM 73 CG2 THR A 6 -6.636 -0.089 0.243 1.00 0.00 C ATOM 0 H THR A 6 -5.748 0.908 2.604 1.00 0.00 H new ATOM 0 HA THR A 6 -4.205 -0.954 1.153 1.00 0.00 H new ATOM 0 HB THR A 6 -4.823 0.435 -0.760 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.071 2.197 1.117 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.284 0.306 -0.539 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.480 -1.155 0.080 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.105 0.065 1.215 1.00 0.00 H new ATOM 81 N CYS A 7 -2.875 2.048 1.635 1.00 0.00 N ATOM 82 CA CYS A 7 -1.703 2.894 1.506 1.00 0.00 C ATOM 83 C CYS A 7 -0.538 2.379 2.349 1.00 0.00 C ATOM 84 O CYS A 7 0.585 2.326 1.853 1.00 0.00 O ATOM 85 CB CYS A 7 -2.082 4.325 1.890 1.00 0.00 C ATOM 86 SG CYS A 7 -0.824 5.574 1.528 1.00 0.00 S ATOM 0 H CYS A 7 -3.643 2.502 2.130 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.363 2.876 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.000 4.594 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.303 4.352 2.957 1.00 0.00 H new ATOM 91 N VAL A 8 -0.793 2.008 3.613 1.00 0.00 N ATOM 92 CA VAL A 8 0.252 1.555 4.525 1.00 0.00 C ATOM 93 C VAL A 8 0.830 0.209 4.074 1.00 0.00 C ATOM 94 O VAL A 8 2.049 0.048 4.052 1.00 0.00 O ATOM 95 CB VAL A 8 -0.254 1.556 5.980 1.00 0.00 C ATOM 96 CG1 VAL A 8 -1.226 0.415 6.294 1.00 0.00 C ATOM 97 CG2 VAL A 8 0.922 1.499 6.962 1.00 0.00 C ATOM 0 H VAL A 8 -1.727 2.016 4.024 1.00 0.00 H new ATOM 0 HA VAL A 8 1.082 2.260 4.494 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.804 2.490 6.098 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.539 0.480 7.336 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.100 0.493 5.647 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.732 -0.541 6.123 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.543 1.501 7.984 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.496 0.589 6.789 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.564 2.367 6.812 1.00 0.00 H new ATOM 107 N LEU A 9 -0.035 -0.738 3.678 1.00 0.00 N ATOM 108 CA LEU A 9 0.378 -2.028 3.137 1.00 0.00 C ATOM 109 C LEU A 9 1.169 -1.836 1.842 1.00 0.00 C ATOM 110 O LEU A 9 2.206 -2.470 1.659 1.00 0.00 O ATOM 111 CB LEU A 9 -0.843 -2.928 2.894 1.00 0.00 C ATOM 112 CG LEU A 9 -1.539 -3.399 4.184 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.847 -4.110 3.816 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.668 -4.366 4.997 1.00 0.00 C ATOM 0 H LEU A 9 -1.047 -0.622 3.728 1.00 0.00 H new ATOM 0 HA LEU A 9 1.024 -2.516 3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.564 -2.387 2.281 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.530 -3.802 2.322 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.726 -2.517 4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.346 -4.447 4.725 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.498 -3.420 3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.628 -4.970 3.182 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.203 -4.669 5.897 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.443 -5.246 4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.261 -3.870 5.277 1.00 0.00 H new ATOM 126 N GLY A 10 0.692 -0.951 0.957 1.00 0.00 N ATOM 127 CA GLY A 10 1.365 -0.606 -0.285 1.00 0.00 C ATOM 128 C GLY A 10 2.771 -0.058 -0.033 1.00 0.00 C ATOM 129 O GLY A 10 3.717 -0.463 -0.705 1.00 0.00 O ATOM 0 H GLY A 10 -0.187 -0.451 1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.427 -1.488 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.776 0.136 -0.824 1.00 0.00 H new ATOM 133 N LYS A 11 2.899 0.856 0.938 1.00 0.00 N ATOM 134 CA LYS A 11 4.149 1.519 1.277 1.00 0.00 C ATOM 135 C LYS A 11 5.189 0.510 1.762 1.00 0.00 C ATOM 136 O LYS A 11 6.284 0.461 1.207 1.00 0.00 O ATOM 137 CB LYS A 11 3.894 2.615 2.321 1.00 0.00 C ATOM 138 CG LYS A 11 5.182 3.377 2.657 1.00 0.00 C ATOM 139 CD LYS A 11 4.899 4.489 3.673 1.00 0.00 C ATOM 140 CE LYS A 11 6.160 5.302 3.988 1.00 0.00 C ATOM 141 NZ LYS A 11 7.200 4.486 4.639 1.00 0.00 N ATOM 0 H LYS A 11 2.115 1.156 1.518 1.00 0.00 H new ATOM 0 HA LYS A 11 4.553 1.990 0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.145 3.311 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.486 2.168 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.924 2.688 3.060 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.605 3.806 1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.127 5.152 3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.509 4.052 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.557 5.725 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.898 6.139 4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.992 5.097 4.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.801 4.021 5.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.542 3.764 3.973 1.00 0.00 H new ATOM 155 N LEU A 12 4.863 -0.278 2.795 1.00 0.00 N ATOM 156 CA LEU A 12 5.806 -1.227 3.375 1.00 0.00 C ATOM 157 C LEU A 12 6.156 -2.350 2.396 1.00 0.00 C ATOM 158 O LEU A 12 7.300 -2.796 2.378 1.00 0.00 O ATOM 159 CB LEU A 12 5.332 -1.720 4.753 1.00 0.00 C ATOM 160 CG LEU A 12 4.068 -2.597 4.755 1.00 0.00 C ATOM 161 CD1 LEU A 12 4.393 -4.093 4.630 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.307 -2.388 6.070 1.00 0.00 C ATOM 0 H LEU A 12 3.947 -0.272 3.244 1.00 0.00 H new ATOM 0 HA LEU A 12 6.745 -0.705 3.558 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.143 -2.284 5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.149 -0.851 5.385 1.00 0.00 H new ATOM 0 HG LEU A 12 3.471 -2.299 3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.467 -4.668 4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.926 -4.273 3.696 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.017 -4.401 5.469 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.411 -3.008 6.074 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.945 -2.667 6.908 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.023 -1.340 6.164 1.00 0.00 H new ATOM 174 N SER A 13 5.201 -2.785 1.562 1.00 0.00 N ATOM 175 CA SER A 13 5.443 -3.795 0.539 1.00 0.00 C ATOM 176 C SER A 13 6.471 -3.290 -0.475 1.00 0.00 C ATOM 177 O SER A 13 7.454 -3.976 -0.745 1.00 0.00 O ATOM 178 CB SER A 13 4.125 -4.175 -0.144 1.00 0.00 C ATOM 179 OG SER A 13 4.354 -5.152 -1.136 1.00 0.00 O ATOM 0 H SER A 13 4.241 -2.442 1.583 1.00 0.00 H new ATOM 0 HA SER A 13 5.852 -4.690 1.009 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.420 -4.555 0.595 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.671 -3.291 -0.592 1.00 0.00 H new ATOM 0 HG SER A 13 3.505 -5.388 -1.565 1.00 0.00 H new ATOM 185 N GLN A 14 6.246 -2.083 -1.011 1.00 0.00 N ATOM 186 CA GLN A 14 7.143 -1.409 -1.940 1.00 0.00 C ATOM 187 C GLN A 14 8.538 -1.252 -1.332 1.00 0.00 C ATOM 188 O GLN A 14 9.529 -1.571 -1.984 1.00 0.00 O ATOM 189 CB GLN A 14 6.517 -0.061 -2.335 1.00 0.00 C ATOM 190 CG GLN A 14 7.382 0.793 -3.275 1.00 0.00 C ATOM 191 CD GLN A 14 8.537 1.505 -2.567 1.00 0.00 C ATOM 192 OE1 GLN A 14 9.697 1.319 -2.928 1.00 0.00 O ATOM 193 NE2 GLN A 14 8.226 2.326 -1.559 1.00 0.00 N ATOM 0 H GLN A 14 5.409 -1.539 -0.800 1.00 0.00 H new ATOM 0 HA GLN A 14 7.272 -2.007 -2.842 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.557 -0.248 -2.815 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.314 0.510 -1.429 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.786 0.156 -4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.750 1.537 -3.760 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.251 2.455 -1.288 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.964 2.824 -1.061 1.00 0.00 H new ATOM 202 N GLU A 15 8.609 -0.754 -0.092 1.00 0.00 N ATOM 203 CA GLU A 15 9.850 -0.469 0.613 1.00 0.00 C ATOM 204 C GLU A 15 10.688 -1.739 0.784 1.00 0.00 C ATOM 205 O GLU A 15 11.855 -1.761 0.396 1.00 0.00 O ATOM 206 CB GLU A 15 9.512 0.185 1.958 1.00 0.00 C ATOM 207 CG GLU A 15 10.763 0.614 2.730 1.00 0.00 C ATOM 208 CD GLU A 15 10.379 1.332 4.021 1.00 0.00 C ATOM 209 OE1 GLU A 15 10.082 2.543 3.933 1.00 0.00 O ATOM 210 OE2 GLU A 15 10.380 0.655 5.072 1.00 0.00 O ATOM 0 H GLU A 15 7.778 -0.534 0.458 1.00 0.00 H new ATOM 0 HA GLU A 15 10.458 0.223 0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.878 1.055 1.787 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.936 -0.514 2.564 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.372 -0.260 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.372 1.271 2.109 1.00 0.00 H new ATOM 217 N LEU A 16 10.088 -2.793 1.351 1.00 0.00 N ATOM 218 CA LEU A 16 10.736 -4.080 1.566 1.00 0.00 C ATOM 219 C LEU A 16 11.183 -4.706 0.242 1.00 0.00 C ATOM 220 O LEU A 16 12.271 -5.271 0.177 1.00 0.00 O ATOM 221 CB LEU A 16 9.792 -5.027 2.321 1.00 0.00 C ATOM 222 CG LEU A 16 9.536 -4.600 3.778 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.350 -5.395 4.336 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.761 -4.839 4.670 1.00 0.00 C ATOM 0 H LEU A 16 9.122 -2.768 1.677 1.00 0.00 H new ATOM 0 HA LEU A 16 11.628 -3.915 2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.840 -5.077 1.792 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.214 -6.032 2.313 1.00 0.00 H new ATOM 0 HG LEU A 16 9.321 -3.531 3.779 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.165 -5.096 5.368 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.463 -5.195 3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.578 -6.460 4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.536 -4.524 5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.013 -5.899 4.665 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.605 -4.264 4.290 1.00 0.00 H new ATOM 236 N HIS A 17 10.363 -4.596 -0.811 1.00 0.00 N ATOM 237 CA HIS A 17 10.693 -5.102 -2.138 1.00 0.00 C ATOM 238 C HIS A 17 11.857 -4.330 -2.770 1.00 0.00 C ATOM 239 O HIS A 17 12.649 -4.919 -3.504 1.00 0.00 O ATOM 240 CB HIS A 17 9.448 -5.049 -3.031 1.00 0.00 C ATOM 241 CG HIS A 17 9.703 -5.555 -4.427 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.130 -6.849 -4.684 1.00 0.00 N ATOM 243 CD2 HIS A 17 9.640 -4.942 -5.656 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.299 -6.955 -6.013 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.015 -5.825 -6.664 1.00 0.00 N ATOM 0 H HIS A 17 9.447 -4.150 -0.760 1.00 0.00 H new ATOM 0 HA HIS A 17 11.019 -6.137 -2.039 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.655 -5.642 -2.575 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.088 -4.021 -3.083 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.341 -3.917 -5.817 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.630 -7.859 -6.503 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.062 -5.649 -7.668 1.00 0.00 H new ATOM 253 N LYS A 18 11.961 -3.023 -2.498 1.00 0.00 N ATOM 254 CA LYS A 18 13.011 -2.173 -3.038 1.00 0.00 C ATOM 255 C LYS A 18 14.365 -2.552 -2.436 1.00 0.00 C ATOM 256 O LYS A 18 15.285 -2.896 -3.177 1.00 0.00 O ATOM 257 CB LYS A 18 12.656 -0.698 -2.805 1.00 0.00 C ATOM 258 CG LYS A 18 13.714 0.245 -3.389 1.00 0.00 C ATOM 259 CD LYS A 18 13.266 1.703 -3.226 1.00 0.00 C ATOM 260 CE LYS A 18 14.294 2.684 -3.800 1.00 0.00 C ATOM 261 NZ LYS A 18 15.561 2.660 -3.049 1.00 0.00 N ATOM 0 H LYS A 18 11.308 -2.528 -1.890 1.00 0.00 H new ATOM 0 HA LYS A 18 13.091 -2.324 -4.114 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.688 -0.482 -3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.556 -0.513 -1.735 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.668 0.091 -2.885 1.00 0.00 H new ATOM 0 HG3 LYS A 18 13.871 0.020 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.308 1.847 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.109 1.919 -2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.487 2.437 -4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.881 3.693 -3.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.183 3.419 -3.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.368 2.804 -2.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.028 1.741 -3.185 1.00 0.00 H new ATOM 275 N LEU A 19 14.490 -2.493 -1.102 1.00 0.00 N ATOM 276 CA LEU A 19 15.737 -2.806 -0.413 1.00 0.00 C ATOM 277 C LEU A 19 16.077 -4.295 -0.538 1.00 0.00 C ATOM 278 O LEU A 19 17.178 -4.622 -0.974 1.00 0.00 O ATOM 279 CB LEU A 19 15.724 -2.267 1.029 1.00 0.00 C ATOM 280 CG LEU A 19 14.647 -2.856 1.960 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.219 -3.958 2.860 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.074 -1.754 2.859 1.00 0.00 C ATOM 0 H LEU A 19 13.728 -2.227 -0.478 1.00 0.00 H new ATOM 0 HA LEU A 19 16.559 -2.285 -0.903 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.702 -2.452 1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.591 -1.186 0.991 1.00 0.00 H new ATOM 0 HG LEU A 19 13.869 -3.282 1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.430 -4.349 3.502 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.616 -4.763 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.018 -3.546 3.477 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.313 -2.178 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.874 -1.324 3.462 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.627 -0.976 2.241 1.00 0.00 H new ATOM 294 N GLN A 20 15.119 -5.175 -0.207 1.00 0.00 N ATOM 295 CA GLN A 20 15.169 -6.627 -0.345 1.00 0.00 C ATOM 296 C GLN A 20 16.392 -7.244 0.344 1.00 0.00 C ATOM 297 O GLN A 20 16.308 -7.628 1.509 1.00 0.00 O ATOM 298 CB GLN A 20 15.005 -7.014 -1.822 1.00 0.00 C ATOM 299 CG GLN A 20 14.850 -8.526 -2.014 1.00 0.00 C ATOM 300 CD GLN A 20 14.535 -8.857 -3.470 1.00 0.00 C ATOM 301 OE1 GLN A 20 13.391 -9.152 -3.810 1.00 0.00 O ATOM 302 NE2 GLN A 20 15.553 -8.807 -4.334 1.00 0.00 N ATOM 0 H GLN A 20 14.233 -4.863 0.190 1.00 0.00 H new ATOM 0 HA GLN A 20 14.327 -7.064 0.191 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.132 -6.507 -2.233 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.871 -6.666 -2.385 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.767 -9.032 -1.711 1.00 0.00 H new ATOM 0 HG3 GLN A 20 14.053 -8.899 -1.371 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.487 -8.557 -4.008 1.00 0.00 H new ATOM 0 HE22 GLN A 20 15.396 -9.018 -5.319 1.00 0.00 H new ATOM 311 N THR A 21 17.521 -7.333 -0.370 1.00 0.00 N ATOM 312 CA THR A 21 18.796 -7.806 0.155 1.00 0.00 C ATOM 313 C THR A 21 19.340 -6.891 1.261 1.00 0.00 C ATOM 314 O THR A 21 20.138 -7.342 2.080 1.00 0.00 O ATOM 315 CB THR A 21 19.801 -7.966 -0.998 1.00 0.00 C ATOM 316 OG1 THR A 21 20.966 -8.611 -0.527 1.00 0.00 O ATOM 317 CG2 THR A 21 20.195 -6.632 -1.647 1.00 0.00 C ATOM 0 H THR A 21 17.568 -7.070 -1.354 1.00 0.00 H new ATOM 0 HA THR A 21 18.637 -8.779 0.619 1.00 0.00 H new ATOM 0 HB THR A 21 19.305 -8.564 -1.763 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.604 -8.713 -1.264 1.00 0.00 H new ATOM 0 HG21 THR A 21 20.906 -6.815 -2.453 1.00 0.00 H new ATOM 0 HG22 THR A 21 19.306 -6.147 -2.051 1.00 0.00 H new ATOM 0 HG23 THR A 21 20.653 -5.985 -0.899 1.00 0.00 H new ATOM 325 N TYR A 22 18.912 -5.619 1.275 1.00 0.00 N ATOM 326 CA TYR A 22 19.326 -4.582 2.207 1.00 0.00 C ATOM 327 C TYR A 22 20.822 -4.277 2.077 1.00 0.00 C ATOM 328 O TYR A 22 21.628 -4.849 2.811 1.00 0.00 O ATOM 329 CB TYR A 22 18.924 -4.913 3.655 1.00 0.00 C ATOM 330 CG TYR A 22 19.408 -3.885 4.665 1.00 0.00 C ATOM 331 CD1 TYR A 22 19.027 -2.535 4.535 1.00 0.00 C ATOM 332 CD2 TYR A 22 20.377 -4.244 5.622 1.00 0.00 C ATOM 333 CE1 TYR A 22 19.631 -1.550 5.336 1.00 0.00 C ATOM 334 CE2 TYR A 22 20.975 -3.260 6.427 1.00 0.00 C ATOM 335 CZ TYR A 22 20.617 -1.910 6.271 1.00 0.00 C ATOM 336 OH TYR A 22 21.228 -0.950 7.023 1.00 0.00 O ATOM 0 H TYR A 22 18.231 -5.278 0.596 1.00 0.00 H new ATOM 0 HA TYR A 22 18.789 -3.672 1.938 1.00 0.00 H new ATOM 0 HB2 TYR A 22 17.838 -4.987 3.715 1.00 0.00 H new ATOM 0 HB3 TYR A 22 19.326 -5.891 3.922 1.00 0.00 H new ATOM 0 HD1 TYR A 22 18.269 -2.256 3.818 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.661 -5.279 5.737 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.337 -0.516 5.233 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.710 -3.541 7.166 1.00 0.00 H new ATOM 0 HH TYR A 22 21.883 -1.369 7.619 1.00 0.00 H new ATOM 346 N PRO A 23 21.202 -3.341 1.191 1.00 0.00 N ATOM 347 CA PRO A 23 22.521 -2.729 1.192 1.00 0.00 C ATOM 348 C PRO A 23 22.789 -2.093 2.559 1.00 0.00 C ATOM 349 O PRO A 23 22.006 -1.260 3.014 1.00 0.00 O ATOM 350 CB PRO A 23 22.495 -1.681 0.071 1.00 0.00 C ATOM 351 CG PRO A 23 21.373 -2.165 -0.846 1.00 0.00 C ATOM 352 CD PRO A 23 20.378 -2.772 0.140 1.00 0.00 C ATOM 0 HA PRO A 23 23.319 -3.451 1.020 1.00 0.00 H new ATOM 0 HB2 PRO A 23 22.293 -0.683 0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 23 23.449 -1.632 -0.454 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.932 -1.346 -1.415 1.00 0.00 H new ATOM 0 HG3 PRO A 23 21.728 -2.900 -1.568 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.700 -2.015 0.534 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.762 -3.534 -0.337 1.00 0.00 H new ATOM 360 N ARG A 24 23.870 -2.514 3.227 1.00 0.00 N ATOM 361 CA ARG A 24 24.186 -2.067 4.576 1.00 0.00 C ATOM 362 C ARG A 24 24.524 -0.574 4.597 1.00 0.00 C ATOM 363 O ARG A 24 25.187 -0.070 3.690 1.00 0.00 O ATOM 364 CB ARG A 24 25.303 -2.927 5.184 1.00 0.00 C ATOM 365 CG ARG A 24 26.637 -2.799 4.437 1.00 0.00 C ATOM 366 CD ARG A 24 27.721 -3.634 5.120 1.00 0.00 C ATOM 367 NE ARG A 24 29.021 -3.419 4.475 1.00 0.00 N ATOM 368 CZ ARG A 24 30.208 -3.781 4.988 1.00 0.00 C ATOM 369 NH1 ARG A 24 30.288 -4.441 6.153 1.00 0.00 N ATOM 370 NH2 ARG A 24 31.332 -3.476 4.324 1.00 0.00 N ATOM 0 H ARG A 24 24.546 -3.174 2.842 1.00 0.00 H new ATOM 0 HA ARG A 24 23.302 -2.198 5.201 1.00 0.00 H new ATOM 0 HB2 ARG A 24 25.448 -2.640 6.226 1.00 0.00 H new ATOM 0 HB3 ARG A 24 24.991 -3.971 5.182 1.00 0.00 H new ATOM 0 HG2 ARG A 24 26.514 -3.127 3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 24 26.943 -1.753 4.405 1.00 0.00 H new ATOM 0 HD2 ARG A 24 27.783 -3.366 6.175 1.00 0.00 H new ATOM 0 HD3 ARG A 24 27.457 -4.690 5.075 1.00 0.00 H new ATOM 0 HE ARG A 24 29.023 -2.958 3.565 1.00 0.00 H new ATOM 0 HH11 ARG A 24 29.438 -4.676 6.665 1.00 0.00 H new ATOM 0 HH12 ARG A 24 31.199 -4.708 6.527 1.00 0.00 H new ATOM 0 HH21 ARG A 24 31.280 -2.974 3.438 1.00 0.00 H new ATOM 0 HH22 ARG A 24 32.239 -3.746 4.705 1.00 0.00 H new ATOM 384 N THR A 25 24.046 0.129 5.631 1.00 0.00 N ATOM 385 CA THR A 25 24.257 1.558 5.813 1.00 0.00 C ATOM 386 C THR A 25 25.520 1.783 6.647 1.00 0.00 C ATOM 387 O THR A 25 25.443 2.054 7.845 1.00 0.00 O ATOM 388 CB THR A 25 23.006 2.197 6.441 1.00 0.00 C ATOM 389 OG1 THR A 25 22.640 1.537 7.636 1.00 0.00 O ATOM 390 CG2 THR A 25 21.825 2.165 5.465 1.00 0.00 C ATOM 0 H THR A 25 23.492 -0.294 6.375 1.00 0.00 H new ATOM 0 HA THR A 25 24.411 2.045 4.850 1.00 0.00 H new ATOM 0 HB THR A 25 23.255 3.233 6.670 1.00 0.00 H new ATOM 0 HG1 THR A 25 22.139 0.723 7.420 1.00 0.00 H new ATOM 0 HG21 THR A 25 20.954 2.623 5.933 1.00 0.00 H new ATOM 0 HG22 THR A 25 22.084 2.718 4.562 1.00 0.00 H new ATOM 0 HG23 THR A 25 21.596 1.132 5.204 1.00 0.00 H new ATOM 398 N ASP A 26 26.689 1.681 6.000 1.00 0.00 N ATOM 399 CA ASP A 26 27.979 1.918 6.633 1.00 0.00 C ATOM 400 C ASP A 26 28.116 3.388 7.034 1.00 0.00 C ATOM 401 O ASP A 26 27.639 4.275 6.326 1.00 0.00 O ATOM 402 CB ASP A 26 29.118 1.524 5.683 1.00 0.00 C ATOM 403 CG ASP A 26 29.086 0.043 5.309 1.00 0.00 C ATOM 404 OD1 ASP A 26 29.076 -0.784 6.247 1.00 0.00 O ATOM 405 OD2 ASP A 26 29.082 -0.237 4.090 1.00 0.00 O ATOM 0 H ASP A 26 26.759 1.429 5.014 1.00 0.00 H new ATOM 0 HA ASP A 26 28.040 1.304 7.531 1.00 0.00 H new ATOM 0 HB2 ASP A 26 29.054 2.125 4.776 1.00 0.00 H new ATOM 0 HB3 ASP A 26 30.074 1.756 6.152 1.00 0.00 H new ATOM 410 N VAL A 27 28.775 3.636 8.172 1.00 0.00 N ATOM 411 CA VAL A 27 29.014 4.974 8.694 1.00 0.00 C ATOM 412 C VAL A 27 30.062 5.674 7.827 1.00 0.00 C ATOM 413 O VAL A 27 29.769 6.703 7.220 1.00 0.00 O ATOM 414 CB VAL A 27 29.440 4.894 10.172 1.00 0.00 C ATOM 415 CG1 VAL A 27 29.784 6.282 10.729 1.00 0.00 C ATOM 416 CG2 VAL A 27 28.320 4.284 11.026 1.00 0.00 C ATOM 0 H VAL A 27 29.160 2.897 8.760 1.00 0.00 H new ATOM 0 HA VAL A 27 28.098 5.564 8.655 1.00 0.00 H new ATOM 0 HB VAL A 27 30.326 4.261 10.218 1.00 0.00 H new ATOM 0 HG11 VAL A 27 30.081 6.191 11.774 1.00 0.00 H new ATOM 0 HG12 VAL A 27 30.605 6.711 10.155 1.00 0.00 H new ATOM 0 HG13 VAL A 27 28.911 6.930 10.655 1.00 0.00 H new ATOM 0 HG21 VAL A 27 28.641 4.236 12.067 1.00 0.00 H new ATOM 0 HG22 VAL A 27 27.426 4.903 10.950 1.00 0.00 H new ATOM 0 HG23 VAL A 27 28.097 3.279 10.669 1.00 0.00 H new ATOM 426 N GLY A 28 31.278 5.115 7.777 1.00 0.00 N ATOM 427 CA GLY A 28 32.399 5.687 7.050 1.00 0.00 C ATOM 428 C GLY A 28 32.835 6.990 7.713 1.00 0.00 C ATOM 429 O GLY A 28 33.393 6.958 8.808 1.00 0.00 O ATOM 0 H GLY A 28 31.505 4.240 8.250 1.00 0.00 H new ATOM 0 HA2 GLY A 28 33.230 4.982 7.032 1.00 0.00 H new ATOM 0 HA3 GLY A 28 32.116 5.873 6.014 1.00 0.00 H new ATOM 433 N ALA A 29 32.563 8.125 7.052 1.00 0.00 N ATOM 434 CA ALA A 29 32.801 9.474 7.558 1.00 0.00 C ATOM 435 C ALA A 29 34.286 9.739 7.849 1.00 0.00 C ATOM 436 O ALA A 29 35.149 8.934 7.499 1.00 0.00 O ATOM 437 CB ALA A 29 31.901 9.736 8.774 1.00 0.00 C ATOM 0 H ALA A 29 32.156 8.122 6.117 1.00 0.00 H new ATOM 0 HA ALA A 29 32.534 10.187 6.778 1.00 0.00 H new ATOM 0 HB1 ALA A 29 32.081 10.743 9.149 1.00 0.00 H new ATOM 0 HB2 ALA A 29 30.856 9.639 8.481 1.00 0.00 H new ATOM 0 HB3 ALA A 29 32.127 9.012 9.557 1.00 0.00 H new ATOM 443 N GLY A 30 34.582 10.876 8.493 1.00 0.00 N ATOM 444 CA GLY A 30 35.924 11.223 8.933 1.00 0.00 C ATOM 445 C GLY A 30 36.380 10.243 10.009 1.00 0.00 C ATOM 446 O GLY A 30 37.315 9.474 9.791 1.00 0.00 O ATOM 0 H GLY A 30 33.883 11.583 8.722 1.00 0.00 H new ATOM 0 HA2 GLY A 30 36.612 11.197 8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 30 35.938 12.240 9.324 1.00 0.00 H new ATOM 450 N THR A 31 35.685 10.252 11.153 1.00 0.00 N ATOM 451 CA THR A 31 35.845 9.260 12.205 1.00 0.00 C ATOM 452 C THR A 31 35.170 7.959 11.744 1.00 0.00 C ATOM 453 O THR A 31 33.980 8.001 11.434 1.00 0.00 O ATOM 454 CB THR A 31 35.210 9.775 13.507 1.00 0.00 C ATOM 455 OG1 THR A 31 33.864 10.150 13.292 1.00 0.00 O ATOM 456 CG2 THR A 31 35.980 10.974 14.068 1.00 0.00 C ATOM 0 H THR A 31 34.987 10.963 11.370 1.00 0.00 H new ATOM 0 HA THR A 31 36.901 9.073 12.399 1.00 0.00 H new ATOM 0 HB THR A 31 35.251 8.960 14.230 1.00 0.00 H new ATOM 0 HG1 THR A 31 33.495 9.632 12.546 1.00 0.00 H new ATOM 0 HG21 THR A 31 35.505 11.313 14.988 1.00 0.00 H new ATOM 0 HG22 THR A 31 37.008 10.680 14.278 1.00 0.00 H new ATOM 0 HG23 THR A 31 35.976 11.783 13.338 1.00 0.00 H new ATOM 464 N PRO A 32 35.886 6.819 11.682 1.00 0.00 N ATOM 465 CA PRO A 32 35.347 5.532 11.251 1.00 0.00 C ATOM 466 C PRO A 32 34.009 5.183 11.909 1.00 0.00 C ATOM 467 O PRO A 32 33.906 5.139 13.134 1.00 0.00 O ATOM 468 CB PRO A 32 36.423 4.499 11.593 1.00 0.00 C ATOM 469 CG PRO A 32 37.710 5.304 11.447 1.00 0.00 C ATOM 470 CD PRO A 32 37.308 6.684 11.966 1.00 0.00 C ATOM 0 HA PRO A 32 35.124 5.556 10.184 1.00 0.00 H new ATOM 0 HB2 PRO A 32 36.302 4.106 12.602 1.00 0.00 H new ATOM 0 HB3 PRO A 32 36.398 3.647 10.914 1.00 0.00 H new ATOM 0 HG2 PRO A 32 38.524 4.874 12.030 1.00 0.00 H new ATOM 0 HG3 PRO A 32 38.047 5.344 10.411 1.00 0.00 H new ATOM 0 HD2 PRO A 32 37.503 6.771 13.035 1.00 0.00 H new ATOM 0 HD3 PRO A 32 37.881 7.469 11.473 1.00 0.00 H new HETATM 478 N NH2 A 41 32.977 4.944 11.094 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -8.492 3.153 0.227 1.00 0.00 C HETATM 483 C2 NAG A 33 -9.855 3.133 -0.470 1.00 0.00 C HETATM 484 C3 NAG A 33 -9.736 2.563 -1.885 1.00 0.00 C HETATM 485 C4 NAG A 33 -8.684 3.367 -2.652 1.00 0.00 C HETATM 486 C5 NAG A 33 -7.345 3.339 -1.899 1.00 0.00 C HETATM 487 C6 NAG A 33 -6.234 4.146 -2.579 1.00 0.00 C HETATM 488 C7 NAG A 33 -10.785 1.116 0.656 1.00 0.00 C HETATM 489 C8 NAG A 33 -11.939 0.588 1.501 1.00 0.00 C HETATM 490 N2 NAG A 33 -10.847 2.411 0.316 1.00 0.00 N HETATM 491 O3 NAG A 33 -10.981 2.631 -2.548 1.00 0.00 O HETATM 492 O5 NAG A 33 -7.543 3.861 -0.579 1.00 0.00 O HETATM 493 O6 NAG A 33 -5.840 3.555 -3.797 1.00 0.00 O HETATM 494 O7 NAG A 33 -9.869 0.364 0.327 1.00 0.00 O HETATM 0 HO6 NAG A 33 -6.635 3.293 -4.306 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -10.835 2.814 -3.500 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -11.660 2.937 0.636 1.00 0.00 H new HETATM 0 H83 NAG A 33 -11.988 1.143 2.438 1.00 0.00 H new HETATM 0 H82 NAG A 33 -12.875 0.712 0.956 1.00 0.00 H new HETATM 0 H81 NAG A 33 -11.780 -0.469 1.714 1.00 0.00 H new HETATM 0 H62 NAG A 33 -6.581 5.163 -2.762 1.00 0.00 H new HETATM 0 H61 NAG A 33 -5.374 4.217 -1.913 1.00 0.00 H new HETATM 0 H5 NAG A 33 -7.019 2.299 -1.884 1.00 0.00 H new HETATM 0 H3 NAG A 33 -9.435 1.517 -1.834 1.00 0.00 H new HETATM 0 H2 NAG A 33 -10.201 4.163 -0.554 1.00 0.00 H new HETATM 508 C1 NAG A 34 -8.543 1.564 -4.358 1.00 0.00 C HETATM 509 C2 NAG A 34 -8.613 1.408 -5.879 1.00 0.00 C HETATM 510 C3 NAG A 34 -8.481 -0.058 -6.286 1.00 0.00 C HETATM 511 C4 NAG A 34 -7.198 -0.621 -5.684 1.00 0.00 C HETATM 512 C5 NAG A 34 -7.192 -0.408 -4.165 1.00 0.00 C HETATM 513 C6 NAG A 34 -5.924 -0.950 -3.502 1.00 0.00 C HETATM 514 C7 NAG A 34 -11.083 1.639 -6.081 1.00 0.00 C HETATM 515 C8 NAG A 34 -12.207 2.415 -6.760 1.00 0.00 C HETATM 516 N2 NAG A 34 -9.835 1.998 -6.412 1.00 0.00 N HETATM 517 O1 NAG A 34 -8.552 2.921 -4.024 1.00 0.00 O HETATM 518 O3 NAG A 34 -8.453 -0.178 -7.693 1.00 0.00 O HETATM 519 O5 NAG A 34 -7.324 0.990 -3.867 1.00 0.00 O HETATM 520 O6 NAG A 34 -4.781 -0.255 -3.952 1.00 0.00 O HETATM 521 O7 NAG A 34 -11.350 0.743 -5.283 1.00 0.00 O HETATM 0 HO6 NAG A 34 -5.008 0.687 -4.099 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.688 -0.730 -7.959 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -9.731 2.748 -7.095 1.00 0.00 H new HETATM 0 H83 NAG A 34 -12.121 3.473 -6.510 1.00 0.00 H new HETATM 0 H82 NAG A 34 -12.134 2.290 -7.840 1.00 0.00 H new HETATM 0 H81 NAG A 34 -13.170 2.037 -6.415 1.00 0.00 H new HETATM 0 H62 NAG A 34 -6.007 -0.857 -2.419 1.00 0.00 H new HETATM 0 H61 NAG A 34 -5.819 -2.012 -3.724 1.00 0.00 H new HETATM 0 H5 NAG A 34 -8.039 -0.963 -3.761 1.00 0.00 H new HETATM 0 H3 NAG A 34 -9.339 -0.618 -5.915 1.00 0.00 H new HETATM 0 H2 NAG A 34 -7.771 1.949 -6.310 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.401 1.060 -3.914 1.00 0.00 H new HETATM 535 C1 MAN A 35 -5.963 -2.446 -6.696 1.00 0.00 C HETATM 536 C2 MAN A 35 -5.947 -3.965 -6.830 1.00 0.00 C HETATM 537 C3 MAN A 35 -4.710 -4.388 -7.614 1.00 0.00 C HETATM 538 C4 MAN A 35 -4.585 -3.605 -8.918 1.00 0.00 C HETATM 539 C5 MAN A 35 -4.839 -2.091 -8.784 1.00 0.00 C HETATM 540 C6 MAN A 35 -5.038 -1.463 -10.171 1.00 0.00 C HETATM 541 O1 MAN A 35 -7.090 -2.027 -5.995 1.00 0.00 O HETATM 542 O2 MAN A 35 -7.119 -4.408 -7.482 1.00 0.00 O HETATM 543 O4 MAN A 35 -3.301 -3.841 -9.457 1.00 0.00 O HETATM 544 O5 MAN A 35 -6.011 -1.846 -7.996 1.00 0.00 O HETATM 0 HO4 MAN A 35 -3.075 -3.127 -10.089 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -6.932 -5.244 -7.959 1.00 0.00 H new HETATM 0 H5 MAN A 35 -3.972 -1.645 -8.296 1.00 0.00 H new HETATM 0 H4 MAN A 35 -5.371 -3.964 -9.582 1.00 0.00 H new HETATM 0 H2 MAN A 35 -5.915 -4.417 -5.839 1.00 0.00 H new HETATM 0 H1 MAN A 35 -5.060 -2.147 -6.163 1.00 0.00 H new HETATM 554 C1 MAN A 36 -4.114 -1.528 -12.351 1.00 0.00 C HETATM 555 C2 MAN A 36 -5.014 -2.585 -13.007 1.00 0.00 C HETATM 556 C3 MAN A 36 -4.372 -3.948 -12.781 1.00 0.00 C HETATM 557 C4 MAN A 36 -2.975 -3.979 -13.385 1.00 0.00 C HETATM 558 C5 MAN A 36 -2.138 -2.830 -12.799 1.00 0.00 C HETATM 559 C6 MAN A 36 -0.734 -2.772 -13.401 1.00 0.00 C HETATM 560 O1 MAN A 36 -3.917 -1.797 -10.993 1.00 0.00 O HETATM 561 O2 MAN A 36 -5.152 -2.324 -14.388 1.00 0.00 O HETATM 562 O4 MAN A 36 -2.378 -5.227 -13.108 1.00 0.00 O HETATM 563 O5 MAN A 36 -2.817 -1.570 -12.977 1.00 0.00 O HETATM 0 HO4 MAN A 36 -1.419 -5.103 -12.950 1.00 0.00 H new HETATM 0 HO2 MAN A 36 -4.355 -1.856 -14.714 1.00 0.00 H new HETATM 0 H5 MAN A 36 -2.023 -3.025 -11.733 1.00 0.00 H new HETATM 0 H4 MAN A 36 -3.030 -3.849 -14.466 1.00 0.00 H new HETATM 0 H2 MAN A 36 -6.011 -2.562 -12.566 1.00 0.00 H new HETATM 0 H1 MAN A 36 -4.599 -0.559 -12.468 1.00 0.00 H new HETATM 573 C1 MAN A 37 -3.565 -6.509 -7.954 1.00 0.00 C HETATM 574 C2 MAN A 37 -3.634 -7.605 -9.013 1.00 0.00 C HETATM 575 C3 MAN A 37 -4.659 -8.664 -8.615 1.00 0.00 C HETATM 576 C4 MAN A 37 -4.339 -9.208 -7.223 1.00 0.00 C HETATM 577 C5 MAN A 37 -4.227 -8.056 -6.215 1.00 0.00 C HETATM 578 C6 MAN A 37 -3.819 -8.543 -4.824 1.00 0.00 C HETATM 579 O1 MAN A 37 -4.784 -5.791 -7.941 1.00 0.00 O HETATM 580 O3 MAN A 37 -4.677 -9.710 -9.563 1.00 0.00 O HETATM 581 O4 MAN A 37 -5.343 -10.115 -6.823 1.00 0.00 O HETATM 582 O5 MAN A 37 -3.271 -7.092 -6.679 1.00 0.00 O HETATM 583 O6 MAN A 37 -3.736 -7.455 -3.930 1.00 0.00 O HETATM 0 HO6 MAN A 37 -3.505 -6.641 -4.425 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -4.998 -10.692 -6.110 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -5.104 -9.397 -10.388 1.00 0.00 H new HETATM 0 H62 MAN A 37 -4.545 -9.269 -4.458 1.00 0.00 H new HETATM 0 H61 MAN A 37 -2.857 -9.053 -4.877 1.00 0.00 H new HETATM 0 H5 MAN A 37 -5.214 -7.600 -6.134 1.00 0.00 H new HETATM 0 H4 MAN A 37 -3.383 -9.731 -7.256 1.00 0.00 H new HETATM 0 H3 MAN A 37 -5.647 -8.205 -8.591 1.00 0.00 H new HETATM 0 H1 MAN A 37 -2.766 -5.805 -8.188 1.00 0.00 H new HETATM 594 C1 MAN A 38 1.278 -3.978 -13.456 1.00 0.00 C HETATM 595 C2 MAN A 38 1.622 -5.417 -13.838 1.00 0.00 C HETATM 596 C3 MAN A 38 1.568 -6.306 -12.595 1.00 0.00 C HETATM 597 C4 MAN A 38 2.483 -5.745 -11.507 1.00 0.00 C HETATM 598 C5 MAN A 38 2.145 -4.274 -11.224 1.00 0.00 C HETATM 599 C6 MAN A 38 3.104 -3.647 -10.211 1.00 0.00 C HETATM 600 O1 MAN A 38 -0.018 -3.922 -12.947 1.00 0.00 O HETATM 601 O2 MAN A 38 2.906 -5.466 -14.425 1.00 0.00 O HETATM 602 O3 MAN A 38 1.941 -7.629 -12.920 1.00 0.00 O HETATM 603 O4 MAN A 38 2.347 -6.513 -10.331 1.00 0.00 O HETATM 604 O5 MAN A 38 2.181 -3.510 -12.443 1.00 0.00 O HETATM 605 O6 MAN A 38 2.763 -2.297 -9.985 1.00 0.00 O HETATM 0 HO6 MAN A 38 2.304 -1.939 -10.773 1.00 0.00 H new HETATM 0 HO4 MAN A 38 1.461 -6.932 -10.315 1.00 0.00 H new HETATM 0 HO3 MAN A 38 2.624 -7.941 -12.290 1.00 0.00 H new HETATM 0 HO2 MAN A 38 3.331 -6.323 -14.211 1.00 0.00 H new HETATM 0 H62 MAN A 38 3.066 -4.201 -9.273 1.00 0.00 H new HETATM 0 H61 MAN A 38 4.128 -3.714 -10.579 1.00 0.00 H new HETATM 0 H5 MAN A 38 1.141 -4.254 -10.799 1.00 0.00 H new HETATM 0 H4 MAN A 38 3.516 -5.798 -11.852 1.00 0.00 H new HETATM 0 H3 MAN A 38 0.545 -6.319 -12.218 1.00 0.00 H new HETATM 0 H2 MAN A 38 0.895 -5.782 -14.564 1.00 0.00 H new HETATM 0 H1 MAN A 38 1.360 -3.354 -14.346 1.00 0.00 H new HETATM 617 C1 MAN A 39 -5.467 -6.027 -12.358 1.00 0.00 C HETATM 618 C2 MAN A 39 -6.060 -7.261 -13.033 1.00 0.00 C HETATM 619 C3 MAN A 39 -7.451 -6.943 -13.581 1.00 0.00 C HETATM 620 C4 MAN A 39 -8.348 -6.366 -12.483 1.00 0.00 C HETATM 621 C5 MAN A 39 -7.661 -5.168 -11.811 1.00 0.00 C HETATM 622 C6 MAN A 39 -8.448 -4.580 -10.637 1.00 0.00 C HETATM 623 O1 MAN A 39 -5.183 -5.017 -13.306 1.00 0.00 O HETATM 624 O2 MAN A 39 -6.129 -8.322 -12.102 1.00 0.00 O HETATM 625 O3 MAN A 39 -8.037 -8.105 -14.129 1.00 0.00 O HETATM 626 O4 MAN A 39 -9.586 -5.984 -13.043 1.00 0.00 O HETATM 627 O5 MAN A 39 -6.365 -5.565 -11.342 1.00 0.00 O HETATM 628 O6 MAN A 39 -9.667 -4.016 -11.067 1.00 0.00 O HETATM 0 HO6 MAN A 39 -10.148 -3.650 -10.296 1.00 0.00 H new HETATM 0 HO4 MAN A 39 -9.953 -5.227 -12.540 1.00 0.00 H new HETATM 0 HO3 MAN A 39 -9.009 -8.070 -14.007 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -6.800 -8.973 -12.397 1.00 0.00 H new HETATM 0 H62 MAN A 39 -8.645 -5.360 -9.902 1.00 0.00 H new HETATM 0 H61 MAN A 39 -7.848 -3.818 -10.140 1.00 0.00 H new HETATM 0 H5 MAN A 39 -7.594 -4.389 -12.571 1.00 0.00 H new HETATM 0 H4 MAN A 39 -8.524 -7.125 -11.721 1.00 0.00 H new HETATM 0 H3 MAN A 39 -7.347 -6.195 -14.367 1.00 0.00 H new HETATM 0 H2 MAN A 39 -5.421 -7.559 -13.865 1.00 0.00 H new HETATM 0 H1 MAN A 39 -4.520 -6.293 -11.889 1.00 0.00 H new HETATM 640 C1 MAN A 40 -1.592 -7.813 -10.327 1.00 0.00 C HETATM 641 C2 MAN A 40 -2.151 -8.462 -11.596 1.00 0.00 C HETATM 642 C3 MAN A 40 -1.919 -9.972 -11.552 1.00 0.00 C HETATM 643 C4 MAN A 40 -0.437 -10.275 -11.334 1.00 0.00 C HETATM 644 C5 MAN A 40 0.076 -9.546 -10.085 1.00 0.00 C HETATM 645 C6 MAN A 40 1.577 -9.750 -9.864 1.00 0.00 C HETATM 646 O1 MAN A 40 -2.328 -8.199 -9.180 1.00 0.00 O HETATM 647 O2 MAN A 40 -1.520 -7.913 -12.734 1.00 0.00 O HETATM 648 O3 MAN A 40 -2.372 -10.570 -12.748 1.00 0.00 O HETATM 649 O4 MAN A 40 -0.250 -11.668 -11.203 1.00 0.00 O HETATM 650 O5 MAN A 40 -0.204 -8.143 -10.191 1.00 0.00 O HETATM 651 O6 MAN A 40 2.001 -9.057 -8.710 1.00 0.00 O HETATM 0 HO6 MAN A 40 2.218 -8.131 -8.946 1.00 0.00 H new HETATM 0 HO4 MAN A 40 0.687 -11.891 -11.384 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -1.817 -11.351 -12.954 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -1.819 -6.988 -12.860 1.00 0.00 H new HETATM 0 H62 MAN A 40 1.795 -10.813 -9.759 1.00 0.00 H new HETATM 0 H61 MAN A 40 2.131 -9.396 -10.733 1.00 0.00 H new HETATM 0 H5 MAN A 40 -0.444 -9.972 -9.227 1.00 0.00 H new HETATM 0 H4 MAN A 40 0.130 -9.922 -12.195 1.00 0.00 H new HETATM 0 H3 MAN A 40 -2.484 -10.388 -10.718 1.00 0.00 H new HETATM 0 H2 MAN A 40 -3.222 -8.267 -11.654 1.00 0.00 H new HETATM 0 H1 MAN A 40 -1.690 -6.731 -10.416 1.00 0.00 H new