USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=35 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 37 MAN O3 : rot -170:sc= 0.0568 USER MOD Set 1.2: A 37 MAN O4 : rot -45:sc= 0.715 USER MOD Set 1.3: A 39 MAN O2 : rot 36:sc= 0.643 USER MOD Set 1.4: A 39 MAN O3 : rot 180:sc= 0.0587 USER MOD Set 2.1: A 36 MAN O4 : rot 160:sc= 0 USER MOD Set 2.2: A 38 MAN O6 : rot -28:sc= 0.0128 USER MOD Set 3.1: A 34 NAG O3 : rot -160:sc= 0.756 USER MOD Set 3.2: A 35 MAN O2 : rot -85:sc= 0.572 USER MOD Set 4.1: A 17 HIS : no HE2:sc= 0.774 K(o=1.5,f=-2.1!) USER MOD Set 4.2: A 21 THR OG1 : rot -69:sc= 0.696 USER MOD Single : A 1 CYS N :NH3+ -111:sc= 0.0249 (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 120:sc= 0.398 USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= -0.0811 (180deg=-0.234) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.214 K(o=0.21,f=-0.84) USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0331) USER MOD Single : A 20 GLN : amide:sc= -0.875 X(o=-0.87,f=-0.95) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 NAG O3 : rot 132:sc= 0.754 USER MOD Single : A 33 NAG O6 : rot 180:sc= 0 USER MOD Single : A 34 NAG O6 : rot 28:sc= 0.419 USER MOD Single : A 35 MAN O4 : rot -149:sc= 0.913 USER MOD Single : A 36 MAN O2 : rot 148:sc= 0.00718 USER MOD Single : A 37 MAN O6 : rot 180:sc= 0 USER MOD Single : A 38 MAN O2 : rot 150:sc= 0.0385 USER MOD Single : A 38 MAN O3 : rot 180:sc= 0.0306 USER MOD Single : A 38 MAN O4 : rot 160:sc= 0 USER MOD Single : A 39 MAN O4 : rot 160:sc= 0 USER MOD Single : A 39 MAN O6 : rot -31:sc= 0.03 USER MOD Single : A 40 MAN O2 : rot 153:sc= 0.0326 USER MOD Single : A 40 MAN O3 : rot 180:sc= 0.0245 USER MOD Single : A 40 MAN O4 : rot 160:sc= 0 USER MOD Single : A 40 MAN O6 : rot 28:sc= 0.00071 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.571 8.837 -1.225 1.00 0.00 N ATOM 2 CA CYS A 1 -4.095 7.973 -0.153 1.00 0.00 C ATOM 3 C CYS A 1 -5.456 8.463 0.351 1.00 0.00 C ATOM 4 O CYS A 1 -5.726 9.663 0.343 1.00 0.00 O ATOM 5 CB CYS A 1 -3.094 7.874 1.004 1.00 0.00 C ATOM 6 SG CYS A 1 -3.596 6.742 2.327 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.580 8.317 -2.126 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.166 9.686 -1.309 1.00 0.00 H new ATOM 0 H3 CYS A 1 -2.596 9.119 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.237 6.978 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.131 7.549 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.946 8.867 1.428 1.00 0.00 H new ATOM 13 N SER A 2 -6.298 7.524 0.803 1.00 0.00 N ATOM 14 CA SER A 2 -7.593 7.791 1.416 1.00 0.00 C ATOM 15 C SER A 2 -7.822 6.837 2.590 1.00 0.00 C ATOM 16 O SER A 2 -8.211 7.270 3.673 1.00 0.00 O ATOM 17 CB SER A 2 -8.708 7.641 0.374 1.00 0.00 C ATOM 18 OG SER A 2 -8.520 8.554 -0.686 1.00 0.00 O ATOM 0 H SER A 2 -6.084 6.528 0.747 1.00 0.00 H new ATOM 0 HA SER A 2 -7.606 8.814 1.792 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.717 6.622 -0.013 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.677 7.813 0.842 1.00 0.00 H new ATOM 0 HG SER A 2 -9.239 8.445 -1.343 1.00 0.00 H new ATOM 24 N ASN A 3 -7.596 5.537 2.362 1.00 0.00 N ATOM 25 CA ASN A 3 -7.902 4.468 3.305 1.00 0.00 C ATOM 26 C ASN A 3 -7.032 4.532 4.561 1.00 0.00 C ATOM 27 O ASN A 3 -7.532 4.288 5.658 1.00 0.00 O ATOM 28 CB ASN A 3 -7.699 3.110 2.624 1.00 0.00 C ATOM 29 CG ASN A 3 -8.548 2.922 1.370 1.00 0.00 C ATOM 30 OD1 ASN A 3 -9.539 3.621 1.162 1.00 0.00 O ATOM 31 ND2 ASN A 3 -8.134 1.963 0.537 1.00 0.00 N ATOM 0 H ASN A 3 -7.185 5.197 1.493 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.940 4.594 3.612 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.647 2.999 2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -7.935 2.318 3.335 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.304 1.415 0.763 1.00 0.00 H new ATOM 37 N LEU A 4 -5.732 4.806 4.384 1.00 0.00 N ATOM 38 CA LEU A 4 -4.695 4.665 5.401 1.00 0.00 C ATOM 39 C LEU A 4 -4.642 3.207 5.869 1.00 0.00 C ATOM 40 O LEU A 4 -4.706 2.925 7.065 1.00 0.00 O ATOM 41 CB LEU A 4 -4.889 5.667 6.557 1.00 0.00 C ATOM 42 CG LEU A 4 -4.821 7.136 6.104 1.00 0.00 C ATOM 43 CD1 LEU A 4 -5.464 8.032 7.169 1.00 0.00 C ATOM 44 CD2 LEU A 4 -3.370 7.586 5.889 1.00 0.00 C ATOM 0 H LEU A 4 -5.366 5.144 3.494 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.726 4.913 4.968 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.854 5.484 7.030 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.124 5.491 7.314 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.358 7.222 5.159 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.415 9.072 6.847 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.506 7.743 7.307 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.929 7.918 8.112 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.356 8.628 5.569 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.816 7.485 6.822 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.906 6.965 5.122 1.00 0.00 H new ATOM 56 N SER A 5 -4.538 2.287 4.902 1.00 0.00 N ATOM 57 CA SER A 5 -4.507 0.850 5.126 1.00 0.00 C ATOM 58 C SER A 5 -3.858 0.186 3.912 1.00 0.00 C ATOM 59 O SER A 5 -2.769 -0.370 4.023 1.00 0.00 O ATOM 60 CB SER A 5 -5.925 0.323 5.381 1.00 0.00 C ATOM 61 OG SER A 5 -5.893 -1.076 5.569 1.00 0.00 O ATOM 0 H SER A 5 -4.472 2.537 3.915 1.00 0.00 H new ATOM 0 HA SER A 5 -3.917 0.612 6.011 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.349 0.807 6.261 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.571 0.570 4.539 1.00 0.00 H new ATOM 0 HG SER A 5 -6.801 -1.405 5.733 1.00 0.00 H new ATOM 67 N THR A 6 -4.504 0.287 2.743 1.00 0.00 N ATOM 68 CA THR A 6 -3.913 -0.109 1.470 1.00 0.00 C ATOM 69 C THR A 6 -2.645 0.706 1.191 1.00 0.00 C ATOM 70 O THR A 6 -1.712 0.199 0.573 1.00 0.00 O ATOM 71 CB THR A 6 -4.928 0.076 0.332 1.00 0.00 C ATOM 72 OG1 THR A 6 -5.326 1.429 0.253 1.00 0.00 O ATOM 73 CG2 THR A 6 -6.161 -0.819 0.509 1.00 0.00 C ATOM 0 H THR A 6 -5.454 0.648 2.660 1.00 0.00 H new ATOM 0 HA THR A 6 -3.640 -1.163 1.527 1.00 0.00 H new ATOM 0 HB THR A 6 -4.436 -0.218 -0.595 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.096 1.787 -0.630 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.851 -0.655 -0.318 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.853 -1.864 0.523 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.656 -0.575 1.449 1.00 0.00 H new ATOM 81 N CYS A 7 -2.622 1.966 1.648 1.00 0.00 N ATOM 82 CA CYS A 7 -1.518 2.891 1.453 1.00 0.00 C ATOM 83 C CYS A 7 -0.270 2.392 2.183 1.00 0.00 C ATOM 84 O CYS A 7 0.786 2.256 1.568 1.00 0.00 O ATOM 85 CB CYS A 7 -1.907 4.291 1.949 1.00 0.00 C ATOM 86 SG CYS A 7 -3.535 4.905 1.445 1.00 0.00 S ATOM 0 H CYS A 7 -3.395 2.372 2.176 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.293 2.949 0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.865 4.291 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.153 4.998 1.601 1.00 0.00 H new ATOM 91 N VAL A 8 -0.396 2.127 3.491 1.00 0.00 N ATOM 92 CA VAL A 8 0.716 1.736 4.348 1.00 0.00 C ATOM 93 C VAL A 8 1.209 0.324 4.012 1.00 0.00 C ATOM 94 O VAL A 8 2.417 0.105 3.946 1.00 0.00 O ATOM 95 CB VAL A 8 0.350 1.930 5.833 1.00 0.00 C ATOM 96 CG1 VAL A 8 -0.754 0.993 6.333 1.00 0.00 C ATOM 97 CG2 VAL A 8 1.588 1.780 6.724 1.00 0.00 C ATOM 0 H VAL A 8 -1.288 2.181 3.983 1.00 0.00 H new ATOM 0 HA VAL A 8 1.563 2.394 4.153 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.044 2.944 5.900 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.952 1.193 7.386 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.663 1.160 5.755 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.434 -0.042 6.215 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.305 1.921 7.767 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.011 0.784 6.594 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.330 2.528 6.445 1.00 0.00 H new ATOM 107 N LEU A 9 0.286 -0.617 3.766 1.00 0.00 N ATOM 108 CA LEU A 9 0.613 -1.971 3.330 1.00 0.00 C ATOM 109 C LEU A 9 1.355 -1.937 1.992 1.00 0.00 C ATOM 110 O LEU A 9 2.362 -2.624 1.830 1.00 0.00 O ATOM 111 CB LEU A 9 -0.663 -2.819 3.214 1.00 0.00 C ATOM 112 CG LEU A 9 -1.321 -3.141 4.568 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.718 -3.724 4.324 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.500 -4.149 5.382 1.00 0.00 C ATOM 0 H LEU A 9 -0.716 -0.452 3.867 1.00 0.00 H new ATOM 0 HA LEU A 9 1.265 -2.427 4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.382 -2.292 2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.422 -3.753 2.706 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.379 -2.213 5.137 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.188 -3.954 5.280 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.327 -2.997 3.786 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.634 -4.636 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.002 -4.346 6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.405 -5.079 4.821 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.491 -3.739 5.575 1.00 0.00 H new ATOM 126 N GLY A 10 0.869 -1.123 1.047 1.00 0.00 N ATOM 127 CA GLY A 10 1.502 -0.917 -0.246 1.00 0.00 C ATOM 128 C GLY A 10 2.922 -0.374 -0.093 1.00 0.00 C ATOM 129 O GLY A 10 3.841 -0.870 -0.741 1.00 0.00 O ATOM 0 H GLY A 10 0.011 -0.584 1.168 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.528 -1.859 -0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.907 -0.221 -0.837 1.00 0.00 H new ATOM 133 N LYS A 11 3.096 0.639 0.765 1.00 0.00 N ATOM 134 CA LYS A 11 4.373 1.299 0.990 1.00 0.00 C ATOM 135 C LYS A 11 5.413 0.333 1.553 1.00 0.00 C ATOM 136 O LYS A 11 6.471 0.177 0.951 1.00 0.00 O ATOM 137 CB LYS A 11 4.192 2.517 1.909 1.00 0.00 C ATOM 138 CG LYS A 11 3.706 3.751 1.136 1.00 0.00 C ATOM 139 CD LYS A 11 4.858 4.681 0.722 1.00 0.00 C ATOM 140 CE LYS A 11 5.910 4.006 -0.165 1.00 0.00 C ATOM 141 NZ LYS A 11 6.965 4.953 -0.555 1.00 0.00 N ATOM 0 H LYS A 11 2.337 1.024 1.328 1.00 0.00 H new ATOM 0 HA LYS A 11 4.746 1.647 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.476 2.276 2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.138 2.745 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.167 3.428 0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.999 4.306 1.753 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.446 5.540 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.344 5.063 1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.352 3.164 0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.432 3.603 -1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.745 4.436 -1.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.577 5.650 -1.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.320 5.444 0.290 1.00 0.00 H new ATOM 155 N LEU A 12 5.130 -0.308 2.695 1.00 0.00 N ATOM 156 CA LEU A 12 6.088 -1.207 3.330 1.00 0.00 C ATOM 157 C LEU A 12 6.444 -2.386 2.420 1.00 0.00 C ATOM 158 O LEU A 12 7.604 -2.791 2.390 1.00 0.00 O ATOM 159 CB LEU A 12 5.628 -1.618 4.740 1.00 0.00 C ATOM 160 CG LEU A 12 4.386 -2.524 4.809 1.00 0.00 C ATOM 161 CD1 LEU A 12 4.747 -4.017 4.782 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.630 -2.250 6.115 1.00 0.00 C ATOM 0 H LEU A 12 4.245 -0.217 3.193 1.00 0.00 H new ATOM 0 HA LEU A 12 7.021 -0.664 3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.454 -2.129 5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.425 -0.713 5.312 1.00 0.00 H new ATOM 0 HG LEU A 12 3.777 -2.297 3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.836 -4.613 4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.279 -4.246 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.383 -4.253 5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.749 -2.890 6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.282 -2.459 6.963 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.321 -1.205 6.144 1.00 0.00 H new ATOM 174 N SER A 13 5.472 -2.899 1.650 1.00 0.00 N ATOM 175 CA SER A 13 5.689 -3.966 0.680 1.00 0.00 C ATOM 176 C SER A 13 6.649 -3.518 -0.426 1.00 0.00 C ATOM 177 O SER A 13 7.550 -4.265 -0.801 1.00 0.00 O ATOM 178 CB SER A 13 4.346 -4.416 0.098 1.00 0.00 C ATOM 179 OG SER A 13 4.541 -5.470 -0.821 1.00 0.00 O ATOM 0 H SER A 13 4.505 -2.576 1.689 1.00 0.00 H new ATOM 0 HA SER A 13 6.152 -4.813 1.187 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.684 -4.742 0.901 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.857 -3.577 -0.398 1.00 0.00 H new ATOM 0 HG SER A 13 3.676 -5.751 -1.185 1.00 0.00 H new ATOM 185 N GLN A 14 6.456 -2.298 -0.942 1.00 0.00 N ATOM 186 CA GLN A 14 7.289 -1.719 -1.987 1.00 0.00 C ATOM 187 C GLN A 14 8.718 -1.475 -1.487 1.00 0.00 C ATOM 188 O GLN A 14 9.675 -1.694 -2.226 1.00 0.00 O ATOM 189 CB GLN A 14 6.633 -0.424 -2.485 1.00 0.00 C ATOM 190 CG GLN A 14 7.334 0.107 -3.739 1.00 0.00 C ATOM 191 CD GLN A 14 6.698 1.385 -4.280 1.00 0.00 C ATOM 192 OE1 GLN A 14 5.850 1.995 -3.630 1.00 0.00 O ATOM 193 NE2 GLN A 14 7.112 1.791 -5.482 1.00 0.00 N ATOM 0 H GLN A 14 5.703 -1.681 -0.636 1.00 0.00 H new ATOM 0 HA GLN A 14 7.367 -2.419 -2.819 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.581 -0.607 -2.704 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.669 0.330 -1.699 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.382 0.298 -3.509 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.312 -0.660 -4.513 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.818 1.254 -5.986 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.723 2.638 -5.896 1.00 0.00 H new ATOM 202 N GLU A 15 8.864 -1.018 -0.238 1.00 0.00 N ATOM 203 CA GLU A 15 10.149 -0.678 0.358 1.00 0.00 C ATOM 204 C GLU A 15 10.969 -1.933 0.671 1.00 0.00 C ATOM 205 O GLU A 15 12.154 -1.975 0.342 1.00 0.00 O ATOM 206 CB GLU A 15 9.924 0.187 1.603 1.00 0.00 C ATOM 207 CG GLU A 15 9.450 1.592 1.203 1.00 0.00 C ATOM 208 CD GLU A 15 9.016 2.404 2.419 1.00 0.00 C ATOM 209 OE1 GLU A 15 7.874 2.179 2.877 1.00 0.00 O ATOM 210 OE2 GLU A 15 9.831 3.238 2.870 1.00 0.00 O ATOM 0 H GLU A 15 8.076 -0.874 0.393 1.00 0.00 H new ATOM 0 HA GLU A 15 10.732 -0.101 -0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.183 -0.283 2.250 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.849 0.258 2.176 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.254 2.114 0.684 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.618 1.511 0.503 1.00 0.00 H new ATOM 217 N LEU A 16 10.357 -2.957 1.285 1.00 0.00 N ATOM 218 CA LEU A 16 11.046 -4.215 1.563 1.00 0.00 C ATOM 219 C LEU A 16 11.402 -4.951 0.269 1.00 0.00 C ATOM 220 O LEU A 16 12.438 -5.610 0.210 1.00 0.00 O ATOM 221 CB LEU A 16 10.287 -5.074 2.591 1.00 0.00 C ATOM 222 CG LEU A 16 8.977 -5.724 2.111 1.00 0.00 C ATOM 223 CD1 LEU A 16 9.198 -7.087 1.438 1.00 0.00 C ATOM 224 CD2 LEU A 16 8.051 -5.946 3.314 1.00 0.00 C ATOM 0 H LEU A 16 9.386 -2.933 1.596 1.00 0.00 H new ATOM 0 HA LEU A 16 11.998 -3.984 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.954 -5.865 2.934 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.061 -4.450 3.456 1.00 0.00 H new ATOM 0 HG LEU A 16 8.541 -5.045 1.378 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.239 -7.496 1.121 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.845 -6.963 0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.668 -7.770 2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.122 -6.406 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.541 -6.601 4.034 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.831 -4.988 3.786 1.00 0.00 H new ATOM 236 N HIS A 17 10.576 -4.806 -0.779 1.00 0.00 N ATOM 237 CA HIS A 17 10.889 -5.307 -2.109 1.00 0.00 C ATOM 238 C HIS A 17 12.127 -4.599 -2.663 1.00 0.00 C ATOM 239 O HIS A 17 13.045 -5.271 -3.127 1.00 0.00 O ATOM 240 CB HIS A 17 9.685 -5.131 -3.043 1.00 0.00 C ATOM 241 CG HIS A 17 10.020 -5.393 -4.489 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.305 -4.369 -5.379 1.00 0.00 N ATOM 243 CD2 HIS A 17 10.178 -6.553 -5.208 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.604 -4.937 -6.560 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.544 -6.269 -6.521 1.00 0.00 N ATOM 0 H HIS A 17 9.673 -4.336 -0.719 1.00 0.00 H new ATOM 0 HA HIS A 17 11.110 -6.372 -2.043 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.889 -5.807 -2.732 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.299 -4.116 -2.943 1.00 0.00 H new ATOM 0 HD1 HIS A 17 10.290 -3.370 -5.175 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.038 -7.547 -4.810 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.865 -4.376 -7.445 1.00 0.00 H new ATOM 253 N LYS A 18 12.142 -3.258 -2.622 1.00 0.00 N ATOM 254 CA LYS A 18 13.221 -2.441 -3.161 1.00 0.00 C ATOM 255 C LYS A 18 14.573 -2.887 -2.605 1.00 0.00 C ATOM 256 O LYS A 18 15.456 -3.245 -3.377 1.00 0.00 O ATOM 257 CB LYS A 18 12.971 -0.954 -2.867 1.00 0.00 C ATOM 258 CG LYS A 18 14.090 -0.078 -3.456 1.00 0.00 C ATOM 259 CD LYS A 18 13.908 1.419 -3.170 1.00 0.00 C ATOM 260 CE LYS A 18 13.785 1.763 -1.680 1.00 0.00 C ATOM 261 NZ LYS A 18 14.893 1.205 -0.885 1.00 0.00 N ATOM 0 H LYS A 18 11.390 -2.710 -2.205 1.00 0.00 H new ATOM 0 HA LYS A 18 13.243 -2.576 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.011 -0.654 -3.286 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.911 -0.798 -1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.048 -0.404 -3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.132 -0.232 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.755 1.963 -3.589 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.016 1.771 -3.688 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.764 2.846 -1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.838 1.381 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.824 1.547 0.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.838 0.166 -0.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.800 1.508 -1.294 1.00 0.00 H new ATOM 275 N LEU A 19 14.745 -2.863 -1.279 1.00 0.00 N ATOM 276 CA LEU A 19 16.023 -3.184 -0.655 1.00 0.00 C ATOM 277 C LEU A 19 16.455 -4.635 -0.900 1.00 0.00 C ATOM 278 O LEU A 19 17.655 -4.906 -0.942 1.00 0.00 O ATOM 279 CB LEU A 19 16.015 -2.787 0.830 1.00 0.00 C ATOM 280 CG LEU A 19 15.019 -3.561 1.713 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.643 -4.820 2.331 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.537 -2.655 2.853 1.00 0.00 C ATOM 0 H LEU A 19 14.007 -2.622 -0.618 1.00 0.00 H new ATOM 0 HA LEU A 19 16.793 -2.584 -1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.018 -2.929 1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.790 -1.723 0.903 1.00 0.00 H new ATOM 0 HG LEU A 19 14.192 -3.867 1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.901 -5.330 2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.978 -5.487 1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.494 -4.538 2.951 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.832 -3.202 3.479 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.390 -2.343 3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.046 -1.776 2.436 1.00 0.00 H new ATOM 294 N GLN A 20 15.500 -5.559 -1.079 1.00 0.00 N ATOM 295 CA GLN A 20 15.788 -6.971 -1.290 1.00 0.00 C ATOM 296 C GLN A 20 16.268 -7.210 -2.725 1.00 0.00 C ATOM 297 O GLN A 20 17.407 -7.629 -2.925 1.00 0.00 O ATOM 298 CB GLN A 20 14.557 -7.809 -0.910 1.00 0.00 C ATOM 299 CG GLN A 20 14.837 -9.318 -0.857 1.00 0.00 C ATOM 300 CD GLN A 20 14.906 -9.968 -2.237 1.00 0.00 C ATOM 301 OE1 GLN A 20 15.982 -10.338 -2.702 1.00 0.00 O ATOM 302 NE2 GLN A 20 13.749 -10.125 -2.886 1.00 0.00 N ATOM 0 H GLN A 20 14.504 -5.339 -1.080 1.00 0.00 H new ATOM 0 HA GLN A 20 16.604 -7.290 -0.642 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.190 -7.481 0.063 1.00 0.00 H new ATOM 0 HB3 GLN A 20 13.762 -7.620 -1.631 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.779 -9.488 -0.336 1.00 0.00 H new ATOM 0 HG3 GLN A 20 14.057 -9.805 -0.272 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.879 -9.803 -2.462 1.00 0.00 H new ATOM 0 HE22 GLN A 20 13.736 -10.567 -3.805 1.00 0.00 H new ATOM 311 N THR A 21 15.406 -6.952 -3.718 1.00 0.00 N ATOM 312 CA THR A 21 15.699 -7.197 -5.128 1.00 0.00 C ATOM 313 C THR A 21 16.765 -6.238 -5.673 1.00 0.00 C ATOM 314 O THR A 21 17.524 -6.618 -6.563 1.00 0.00 O ATOM 315 CB THR A 21 14.415 -7.117 -5.968 1.00 0.00 C ATOM 316 OG1 THR A 21 13.817 -5.843 -5.855 1.00 0.00 O ATOM 317 CG2 THR A 21 13.403 -8.191 -5.557 1.00 0.00 C ATOM 0 H THR A 21 14.477 -6.563 -3.558 1.00 0.00 H new ATOM 0 HA THR A 21 16.106 -8.205 -5.203 1.00 0.00 H new ATOM 0 HB THR A 21 14.703 -7.290 -7.005 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.466 -5.726 -4.947 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.508 -8.103 -6.173 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.843 -9.178 -5.696 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.136 -8.057 -4.509 1.00 0.00 H new ATOM 325 N TYR A 22 16.810 -5.006 -5.148 1.00 0.00 N ATOM 326 CA TYR A 22 17.714 -3.939 -5.554 1.00 0.00 C ATOM 327 C TYR A 22 17.498 -3.544 -7.023 1.00 0.00 C ATOM 328 O TYR A 22 18.340 -3.843 -7.868 1.00 0.00 O ATOM 329 CB TYR A 22 19.171 -4.301 -5.222 1.00 0.00 C ATOM 330 CG TYR A 22 20.139 -3.144 -5.391 1.00 0.00 C ATOM 331 CD1 TYR A 22 20.084 -2.051 -4.506 1.00 0.00 C ATOM 332 CD2 TYR A 22 21.056 -3.131 -6.459 1.00 0.00 C ATOM 333 CE1 TYR A 22 20.931 -0.946 -4.695 1.00 0.00 C ATOM 334 CE2 TYR A 22 21.903 -2.025 -6.648 1.00 0.00 C ATOM 335 CZ TYR A 22 21.840 -0.931 -5.768 1.00 0.00 C ATOM 336 OH TYR A 22 22.661 0.143 -5.957 1.00 0.00 O ATOM 0 H TYR A 22 16.185 -4.720 -4.394 1.00 0.00 H new ATOM 0 HA TYR A 22 17.480 -3.046 -4.975 1.00 0.00 H new ATOM 0 HB2 TYR A 22 19.222 -4.659 -4.194 1.00 0.00 H new ATOM 0 HB3 TYR A 22 19.487 -5.124 -5.863 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.389 -2.062 -3.679 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.109 -3.972 -7.134 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.884 -0.108 -4.016 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.603 -2.016 -7.470 1.00 0.00 H new ATOM 0 HH TYR A 22 23.226 -0.011 -6.743 1.00 0.00 H new ATOM 346 N PRO A 23 16.387 -2.856 -7.339 1.00 0.00 N ATOM 347 CA PRO A 23 16.106 -2.327 -8.664 1.00 0.00 C ATOM 348 C PRO A 23 16.803 -0.972 -8.835 1.00 0.00 C ATOM 349 O PRO A 23 17.578 -0.550 -7.976 1.00 0.00 O ATOM 350 CB PRO A 23 14.581 -2.188 -8.689 1.00 0.00 C ATOM 351 CG PRO A 23 14.268 -1.756 -7.258 1.00 0.00 C ATOM 352 CD PRO A 23 15.302 -2.519 -6.430 1.00 0.00 C ATOM 0 HA PRO A 23 16.466 -2.959 -9.475 1.00 0.00 H new ATOM 0 HB2 PRO A 23 14.252 -1.447 -9.418 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.092 -3.127 -8.946 1.00 0.00 H new ATOM 0 HG2 PRO A 23 14.367 -0.678 -7.132 1.00 0.00 H new ATOM 0 HG3 PRO A 23 13.250 -2.018 -6.972 1.00 0.00 H new ATOM 0 HD2 PRO A 23 15.664 -1.909 -5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 23 14.865 -3.418 -5.996 1.00 0.00 H new ATOM 360 N ARG A 24 16.506 -0.275 -9.939 1.00 0.00 N ATOM 361 CA ARG A 24 16.961 1.089 -10.166 1.00 0.00 C ATOM 362 C ARG A 24 16.299 2.018 -9.146 1.00 0.00 C ATOM 363 O ARG A 24 16.990 2.643 -8.343 1.00 0.00 O ATOM 364 CB ARG A 24 16.643 1.520 -11.604 1.00 0.00 C ATOM 365 CG ARG A 24 17.429 0.686 -12.626 1.00 0.00 C ATOM 366 CD ARG A 24 17.168 1.169 -14.056 1.00 0.00 C ATOM 367 NE ARG A 24 15.767 0.971 -14.447 1.00 0.00 N ATOM 368 CZ ARG A 24 15.234 1.359 -15.618 1.00 0.00 C ATOM 369 NH1 ARG A 24 15.981 1.973 -16.548 1.00 0.00 N ATOM 370 NH2 ARG A 24 13.936 1.127 -15.861 1.00 0.00 N ATOM 0 H ARG A 24 15.940 -0.650 -10.700 1.00 0.00 H new ATOM 0 HA ARG A 24 18.042 1.145 -10.036 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.574 1.413 -11.790 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.884 2.575 -11.731 1.00 0.00 H new ATOM 0 HG2 ARG A 24 18.495 0.749 -12.407 1.00 0.00 H new ATOM 0 HG3 ARG A 24 17.147 -0.363 -12.537 1.00 0.00 H new ATOM 0 HD2 ARG A 24 17.422 2.226 -14.136 1.00 0.00 H new ATOM 0 HD3 ARG A 24 17.818 0.632 -14.746 1.00 0.00 H new ATOM 0 HE ARG A 24 15.152 0.504 -13.780 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.970 2.152 -16.372 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.560 2.261 -17.432 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.361 0.659 -15.160 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.523 1.418 -16.747 1.00 0.00 H new ATOM 384 N THR A 25 14.961 2.085 -9.174 1.00 0.00 N ATOM 385 CA THR A 25 14.145 2.851 -8.241 1.00 0.00 C ATOM 386 C THR A 25 12.799 2.141 -8.082 1.00 0.00 C ATOM 387 O THR A 25 12.241 1.649 -9.063 1.00 0.00 O ATOM 388 CB THR A 25 13.955 4.289 -8.754 1.00 0.00 C ATOM 389 OG1 THR A 25 15.210 4.915 -8.931 1.00 0.00 O ATOM 390 CG2 THR A 25 13.128 5.136 -7.778 1.00 0.00 C ATOM 0 H THR A 25 14.406 1.589 -9.871 1.00 0.00 H new ATOM 0 HA THR A 25 14.639 2.912 -7.271 1.00 0.00 H new ATOM 0 HB THR A 25 13.424 4.221 -9.703 1.00 0.00 H new ATOM 0 HG1 THR A 25 15.076 5.829 -9.259 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.016 6.145 -8.176 1.00 0.00 H new ATOM 0 HG22 THR A 25 12.144 4.686 -7.649 1.00 0.00 H new ATOM 0 HG23 THR A 25 13.636 5.180 -6.814 1.00 0.00 H new ATOM 398 N ASP A 26 12.283 2.096 -6.848 1.00 0.00 N ATOM 399 CA ASP A 26 10.993 1.503 -6.530 1.00 0.00 C ATOM 400 C ASP A 26 10.483 2.118 -5.226 1.00 0.00 C ATOM 401 O ASP A 26 10.533 1.489 -4.170 1.00 0.00 O ATOM 402 CB ASP A 26 11.137 -0.025 -6.459 1.00 0.00 C ATOM 403 CG ASP A 26 9.826 -0.722 -6.104 1.00 0.00 C ATOM 404 OD1 ASP A 26 8.827 -0.457 -6.807 1.00 0.00 O ATOM 405 OD2 ASP A 26 9.847 -1.509 -5.133 1.00 0.00 O ATOM 0 H ASP A 26 12.764 2.479 -6.034 1.00 0.00 H new ATOM 0 HA ASP A 26 10.256 1.714 -7.305 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.494 -0.398 -7.419 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.893 -0.281 -5.717 1.00 0.00 H new ATOM 410 N VAL A 27 10.004 3.366 -5.313 1.00 0.00 N ATOM 411 CA VAL A 27 9.492 4.140 -4.189 1.00 0.00 C ATOM 412 C VAL A 27 8.183 4.805 -4.616 1.00 0.00 C ATOM 413 O VAL A 27 8.109 5.383 -5.700 1.00 0.00 O ATOM 414 CB VAL A 27 10.527 5.196 -3.753 1.00 0.00 C ATOM 415 CG1 VAL A 27 10.041 5.965 -2.516 1.00 0.00 C ATOM 416 CG2 VAL A 27 11.880 4.557 -3.416 1.00 0.00 C ATOM 0 H VAL A 27 9.964 3.874 -6.196 1.00 0.00 H new ATOM 0 HA VAL A 27 9.307 3.486 -3.337 1.00 0.00 H new ATOM 0 HB VAL A 27 10.647 5.877 -4.595 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.790 6.704 -2.229 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.103 6.470 -2.747 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.885 5.268 -1.692 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.583 5.333 -3.113 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.753 3.844 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.267 4.039 -4.294 1.00 0.00 H new ATOM 426 N GLY A 28 7.164 4.737 -3.750 1.00 0.00 N ATOM 427 CA GLY A 28 5.910 5.451 -3.920 1.00 0.00 C ATOM 428 C GLY A 28 6.169 6.951 -3.806 1.00 0.00 C ATOM 429 O GLY A 28 6.424 7.445 -2.708 1.00 0.00 O ATOM 0 H GLY A 28 7.197 4.173 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.473 5.218 -4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.192 5.135 -3.163 1.00 0.00 H new ATOM 433 N ALA A 29 6.149 7.645 -4.954 1.00 0.00 N ATOM 434 CA ALA A 29 6.542 9.041 -5.120 1.00 0.00 C ATOM 435 C ALA A 29 8.049 9.228 -4.902 1.00 0.00 C ATOM 436 O ALA A 29 8.770 8.267 -4.634 1.00 0.00 O ATOM 437 CB ALA A 29 5.693 9.967 -4.237 1.00 0.00 C ATOM 0 H ALA A 29 5.843 7.222 -5.830 1.00 0.00 H new ATOM 0 HA ALA A 29 6.343 9.329 -6.152 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.010 11.000 -4.383 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.642 9.867 -4.510 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.823 9.692 -3.190 1.00 0.00 H new ATOM 443 N GLY A 30 8.529 10.472 -5.030 1.00 0.00 N ATOM 444 CA GLY A 30 9.925 10.816 -4.809 1.00 0.00 C ATOM 445 C GLY A 30 10.292 10.575 -3.347 1.00 0.00 C ATOM 446 O GLY A 30 11.069 9.671 -3.042 1.00 0.00 O ATOM 0 H GLY A 30 7.948 11.269 -5.292 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.564 10.216 -5.457 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.097 11.860 -5.069 1.00 0.00 H new ATOM 450 N THR A 31 9.692 11.365 -2.449 1.00 0.00 N ATOM 451 CA THR A 31 9.773 11.155 -1.011 1.00 0.00 C ATOM 452 C THR A 31 8.915 9.930 -0.664 1.00 0.00 C ATOM 453 O THR A 31 7.765 9.879 -1.098 1.00 0.00 O ATOM 454 CB THR A 31 9.266 12.412 -0.286 1.00 0.00 C ATOM 455 OG1 THR A 31 10.026 13.534 -0.684 1.00 0.00 O ATOM 456 CG2 THR A 31 9.375 12.268 1.236 1.00 0.00 C ATOM 0 H THR A 31 9.131 12.176 -2.710 1.00 0.00 H new ATOM 0 HA THR A 31 10.801 10.976 -0.695 1.00 0.00 H new ATOM 0 HB THR A 31 8.217 12.543 -0.554 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.698 14.333 -0.220 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.007 13.176 1.715 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.778 11.417 1.565 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.417 12.108 1.513 1.00 0.00 H new ATOM 464 N PRO A 32 9.433 8.946 0.098 1.00 0.00 N ATOM 465 CA PRO A 32 8.678 7.774 0.523 1.00 0.00 C ATOM 466 C PRO A 32 7.323 8.123 1.148 1.00 0.00 C ATOM 467 O PRO A 32 6.287 7.652 0.685 1.00 0.00 O ATOM 468 CB PRO A 32 9.584 7.020 1.502 1.00 0.00 C ATOM 469 CG PRO A 32 10.984 7.398 1.028 1.00 0.00 C ATOM 470 CD PRO A 32 10.812 8.840 0.550 1.00 0.00 C ATOM 0 HA PRO A 32 8.421 7.158 -0.339 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.409 7.327 2.533 1.00 0.00 H new ATOM 0 HB3 PRO A 32 9.419 5.943 1.458 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.715 7.325 1.833 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.327 6.746 0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 32 11.015 9.546 1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 32 11.507 9.070 -0.258 1.00 0.00 H new HETATM 478 N NH2 A 41 7.324 8.960 2.190 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -8.778 1.642 -0.720 1.00 0.00 C HETATM 483 C2 NAG A 33 -7.778 1.750 -1.876 1.00 0.00 C HETATM 484 C3 NAG A 33 -8.461 1.374 -3.188 1.00 0.00 C HETATM 485 C4 NAG A 33 -9.038 -0.036 -3.058 1.00 0.00 C HETATM 486 C5 NAG A 33 -9.973 -0.120 -1.842 1.00 0.00 C HETATM 487 C6 NAG A 33 -10.543 -1.522 -1.621 1.00 0.00 C HETATM 488 C7 NAG A 33 -7.799 4.234 -2.089 1.00 0.00 C HETATM 489 C8 NAG A 33 -6.917 5.475 -2.149 1.00 0.00 C HETATM 490 N2 NAG A 33 -7.157 3.067 -1.946 1.00 0.00 N HETATM 491 O3 NAG A 33 -7.540 1.435 -4.256 1.00 0.00 O HETATM 492 O5 NAG A 33 -9.285 0.306 -0.661 1.00 0.00 O HETATM 493 O6 NAG A 33 -9.507 -2.472 -1.491 1.00 0.00 O HETATM 494 O7 NAG A 33 -9.022 4.338 -2.173 1.00 0.00 O HETATM 0 HO6 NAG A 33 -9.894 -3.361 -1.349 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -7.606 0.617 -4.792 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -6.140 3.103 -1.880 1.00 0.00 H new HETATM 0 H83 NAG A 33 -6.341 5.557 -1.227 1.00 0.00 H new HETATM 0 H82 NAG A 33 -6.236 5.397 -2.997 1.00 0.00 H new HETATM 0 H81 NAG A 33 -7.542 6.360 -2.266 1.00 0.00 H new HETATM 0 H62 NAG A 33 -11.163 -1.530 -0.725 1.00 0.00 H new HETATM 0 H61 NAG A 33 -11.188 -1.793 -2.457 1.00 0.00 H new HETATM 0 H5 NAG A 33 -10.813 0.542 -2.051 1.00 0.00 H new HETATM 0 H3 NAG A 33 -9.266 2.079 -3.398 1.00 0.00 H new HETATM 0 H2 NAG A 33 -6.968 1.045 -1.692 1.00 0.00 H new HETATM 508 C1 NAG A 34 -9.290 -1.469 -5.002 1.00 0.00 C HETATM 509 C2 NAG A 34 -10.273 -1.823 -6.119 1.00 0.00 C HETATM 510 C3 NAG A 34 -9.690 -2.910 -7.023 1.00 0.00 C HETATM 511 C4 NAG A 34 -8.329 -2.456 -7.554 1.00 0.00 C HETATM 512 C5 NAG A 34 -7.421 -2.119 -6.358 1.00 0.00 C HETATM 513 C6 NAG A 34 -6.015 -1.658 -6.753 1.00 0.00 C HETATM 514 C7 NAG A 34 -11.791 -3.270 -4.777 1.00 0.00 C HETATM 515 C8 NAG A 34 -13.236 -3.487 -4.342 1.00 0.00 C HETATM 516 N2 NAG A 34 -11.568 -2.220 -5.580 1.00 0.00 N HETATM 517 O1 NAG A 34 -9.760 -0.390 -4.257 1.00 0.00 O HETATM 518 O3 NAG A 34 -10.576 -3.191 -8.084 1.00 0.00 O HETATM 519 O5 NAG A 34 -8.032 -1.087 -5.571 1.00 0.00 O HETATM 520 O6 NAG A 34 -5.252 -2.731 -7.261 1.00 0.00 O HETATM 521 O7 NAG A 34 -10.909 -4.035 -4.389 1.00 0.00 O HETATM 0 HO6 NAG A 34 -5.849 -3.391 -7.671 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -10.366 -4.071 -8.461 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -12.374 -1.650 -5.836 1.00 0.00 H new HETATM 0 H83 NAG A 34 -13.587 -2.611 -3.797 1.00 0.00 H new HETATM 0 H82 NAG A 34 -13.861 -3.642 -5.221 1.00 0.00 H new HETATM 0 H81 NAG A 34 -13.294 -4.363 -3.696 1.00 0.00 H new HETATM 0 H62 NAG A 34 -6.085 -0.870 -7.503 1.00 0.00 H new HETATM 0 H61 NAG A 34 -5.513 -1.229 -5.886 1.00 0.00 H new HETATM 0 H5 NAG A 34 -7.308 -3.046 -5.796 1.00 0.00 H new HETATM 0 H3 NAG A 34 -9.554 -3.826 -6.447 1.00 0.00 H new HETATM 0 H2 NAG A 34 -10.434 -0.930 -6.723 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.180 -2.344 -4.362 1.00 0.00 H new HETATM 535 C1 MAN A 35 -7.434 -3.306 -9.709 1.00 0.00 C HETATM 536 C2 MAN A 35 -8.662 -3.098 -10.606 1.00 0.00 C HETATM 537 C3 MAN A 35 -8.176 -2.985 -12.048 1.00 0.00 C HETATM 538 C4 MAN A 35 -7.152 -1.854 -12.167 1.00 0.00 C HETATM 539 C5 MAN A 35 -6.016 -2.026 -11.142 1.00 0.00 C HETATM 540 C6 MAN A 35 -5.047 -0.842 -11.150 1.00 0.00 C HETATM 541 O1 MAN A 35 -7.747 -3.508 -8.359 1.00 0.00 O HETATM 542 O2 MAN A 35 -9.373 -1.928 -10.260 1.00 0.00 O HETATM 543 O4 MAN A 35 -6.635 -1.824 -13.479 1.00 0.00 O HETATM 544 O5 MAN A 35 -6.558 -2.179 -9.823 1.00 0.00 O HETATM 0 HO4 MAN A 35 -5.709 -1.505 -13.458 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -9.993 -2.127 -9.527 1.00 0.00 H new HETATM 0 H5 MAN A 35 -5.462 -2.920 -11.428 1.00 0.00 H new HETATM 0 H4 MAN A 35 -7.649 -0.907 -11.954 1.00 0.00 H new HETATM 0 H2 MAN A 35 -9.339 -3.943 -10.479 1.00 0.00 H new HETATM 0 H1 MAN A 35 -6.951 -4.218 -10.060 1.00 0.00 H new HETATM 554 C1 MAN A 36 -3.535 0.313 -12.514 1.00 0.00 C HETATM 555 C2 MAN A 36 -4.317 1.461 -13.155 1.00 0.00 C HETATM 556 C3 MAN A 36 -4.784 1.035 -14.545 1.00 0.00 C HETATM 557 C4 MAN A 36 -3.582 0.624 -15.389 1.00 0.00 C HETATM 558 C5 MAN A 36 -2.773 -0.464 -14.666 1.00 0.00 C HETATM 559 C6 MAN A 36 -1.510 -0.835 -15.441 1.00 0.00 C HETATM 560 O1 MAN A 36 -4.341 -0.821 -12.392 1.00 0.00 O HETATM 561 O2 MAN A 36 -3.506 2.615 -13.238 1.00 0.00 O HETATM 562 O4 MAN A 36 -4.017 0.158 -16.649 1.00 0.00 O HETATM 563 O5 MAN A 36 -2.412 -0.029 -13.343 1.00 0.00 O HETATM 0 HO4 MAN A 36 -3.275 0.200 -17.287 1.00 0.00 H new HETATM 0 HO2 MAN A 36 -3.749 3.129 -14.036 1.00 0.00 H new HETATM 0 H5 MAN A 36 -3.408 -1.348 -14.599 1.00 0.00 H new HETATM 0 H4 MAN A 36 -2.939 1.492 -15.538 1.00 0.00 H new HETATM 0 H2 MAN A 36 -5.186 1.698 -12.542 1.00 0.00 H new HETATM 0 H1 MAN A 36 -3.202 0.638 -11.528 1.00 0.00 H new HETATM 573 C1 MAN A 37 -9.629 -3.776 -13.831 1.00 0.00 C HETATM 574 C2 MAN A 37 -8.602 -3.882 -14.961 1.00 0.00 C HETATM 575 C3 MAN A 37 -8.703 -2.656 -15.867 1.00 0.00 C HETATM 576 C4 MAN A 37 -10.131 -2.502 -16.388 1.00 0.00 C HETATM 577 C5 MAN A 37 -11.111 -2.440 -15.209 1.00 0.00 C HETATM 578 C6 MAN A 37 -12.577 -2.359 -15.646 1.00 0.00 C HETATM 579 O1 MAN A 37 -9.297 -2.740 -12.926 1.00 0.00 O HETATM 580 O3 MAN A 37 -7.793 -2.759 -16.941 1.00 0.00 O HETATM 581 O4 MAN A 37 -10.225 -1.338 -17.181 1.00 0.00 O HETATM 582 O5 MAN A 37 -10.941 -3.599 -14.381 1.00 0.00 O HETATM 583 O6 MAN A 37 -12.859 -1.119 -16.257 1.00 0.00 O HETATM 0 HO6 MAN A 37 -13.801 -1.094 -16.528 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -9.770 -0.597 -16.729 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -7.751 -1.904 -17.418 1.00 0.00 H new HETATM 0 H62 MAN A 37 -12.797 -3.169 -16.342 1.00 0.00 H new HETATM 0 H61 MAN A 37 -13.225 -2.497 -14.781 1.00 0.00 H new HETATM 0 H5 MAN A 37 -10.881 -1.526 -14.661 1.00 0.00 H new HETATM 0 H4 MAN A 37 -10.389 -3.363 -17.005 1.00 0.00 H new HETATM 0 H3 MAN A 37 -8.447 -1.770 -15.285 1.00 0.00 H new HETATM 0 H1 MAN A 37 -9.618 -4.705 -13.261 1.00 0.00 H new HETATM 594 C1 MAN A 38 0.379 0.075 -16.466 1.00 0.00 C HETATM 595 C2 MAN A 38 1.420 1.188 -16.346 1.00 0.00 C HETATM 596 C3 MAN A 38 0.844 2.509 -16.860 1.00 0.00 C HETATM 597 C4 MAN A 38 0.289 2.338 -18.274 1.00 0.00 C HETATM 598 C5 MAN A 38 -0.702 1.169 -18.319 1.00 0.00 C HETATM 599 C6 MAN A 38 -1.240 0.910 -19.726 1.00 0.00 C HETATM 600 O1 MAN A 38 -0.725 0.341 -15.654 1.00 0.00 O HETATM 601 O2 MAN A 38 2.575 0.841 -17.081 1.00 0.00 O HETATM 602 O3 MAN A 38 1.836 3.514 -16.842 1.00 0.00 O HETATM 603 O4 MAN A 38 -0.343 3.531 -18.686 1.00 0.00 O HETATM 604 O5 MAN A 38 -0.074 -0.025 -17.825 1.00 0.00 O HETATM 605 O6 MAN A 38 -2.174 -0.148 -19.701 1.00 0.00 O HETATM 0 HO6 MAN A 38 -1.963 -0.753 -18.960 1.00 0.00 H new HETATM 0 HO4 MAN A 38 -0.410 3.545 -19.664 1.00 0.00 H new HETATM 0 HO3 MAN A 38 1.457 4.354 -17.175 1.00 0.00 H new HETATM 0 HO2 MAN A 38 3.010 1.655 -17.410 1.00 0.00 H new HETATM 0 H62 MAN A 38 -1.711 1.812 -20.115 1.00 0.00 H new HETATM 0 H61 MAN A 38 -0.418 0.664 -20.398 1.00 0.00 H new HETATM 0 H5 MAN A 38 -1.547 1.444 -17.687 1.00 0.00 H new HETATM 0 H4 MAN A 38 1.112 2.119 -18.954 1.00 0.00 H new HETATM 0 H3 MAN A 38 0.028 2.810 -16.203 1.00 0.00 H new HETATM 0 H2 MAN A 38 1.689 1.312 -15.297 1.00 0.00 H new HETATM 0 H1 MAN A 38 0.846 -0.858 -16.151 1.00 0.00 H new HETATM 617 C1 MAN A 39 -6.923 2.051 -15.109 1.00 0.00 C HETATM 618 C2 MAN A 39 -7.497 0.916 -15.964 1.00 0.00 C HETATM 619 C3 MAN A 39 -7.265 1.213 -17.445 1.00 0.00 C HETATM 620 C4 MAN A 39 -7.841 2.581 -17.810 1.00 0.00 C HETATM 621 C5 MAN A 39 -7.285 3.664 -16.876 1.00 0.00 C HETATM 622 C6 MAN A 39 -7.910 5.035 -17.138 1.00 0.00 C HETATM 623 O1 MAN A 39 -5.509 2.106 -15.183 1.00 0.00 O HETATM 624 O2 MAN A 39 -8.878 0.779 -15.703 1.00 0.00 O HETATM 625 O3 MAN A 39 -7.851 0.206 -18.242 1.00 0.00 O HETATM 626 O4 MAN A 39 -7.531 2.884 -19.154 1.00 0.00 O HETATM 627 O5 MAN A 39 -7.514 3.293 -15.508 1.00 0.00 O HETATM 628 O6 MAN A 39 -7.380 5.994 -16.249 1.00 0.00 O HETATM 0 HO6 MAN A 39 -7.150 5.561 -15.400 1.00 0.00 H new HETATM 0 HO4 MAN A 39 -8.144 3.573 -19.484 1.00 0.00 H new HETATM 0 HO3 MAN A 39 -7.697 0.407 -19.189 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -9.272 1.664 -15.551 1.00 0.00 H new HETATM 0 H62 MAN A 39 -7.719 5.339 -18.167 1.00 0.00 H new HETATM 0 H61 MAN A 39 -8.992 4.978 -17.019 1.00 0.00 H new HETATM 0 H5 MAN A 39 -6.216 3.742 -17.074 1.00 0.00 H new HETATM 0 H4 MAN A 39 -8.924 2.552 -17.692 1.00 0.00 H new HETATM 0 H3 MAN A 39 -6.192 1.227 -17.633 1.00 0.00 H new HETATM 0 H2 MAN A 39 -6.994 -0.017 -15.712 1.00 0.00 H new HETATM 0 H1 MAN A 39 -7.170 1.857 -14.065 1.00 0.00 H new HETATM 640 C1 MAN A 40 -7.706 -5.906 -15.945 1.00 0.00 C HETATM 641 C2 MAN A 40 -8.068 -7.051 -16.890 1.00 0.00 C HETATM 642 C3 MAN A 40 -9.046 -8.011 -16.211 1.00 0.00 C HETATM 643 C4 MAN A 40 -8.474 -8.501 -14.881 1.00 0.00 C HETATM 644 C5 MAN A 40 -8.080 -7.307 -14.003 1.00 0.00 C HETATM 645 C6 MAN A 40 -7.428 -7.724 -12.683 1.00 0.00 C HETATM 646 O1 MAN A 40 -8.837 -5.087 -15.720 1.00 0.00 O HETATM 647 O2 MAN A 40 -6.898 -7.741 -17.277 1.00 0.00 O HETATM 648 O3 MAN A 40 -9.321 -9.107 -17.058 1.00 0.00 O HETATM 649 O4 MAN A 40 -9.427 -9.304 -14.217 1.00 0.00 O HETATM 650 O5 MAN A 40 -7.185 -6.447 -14.722 1.00 0.00 O HETATM 651 O6 MAN A 40 -6.240 -8.448 -12.918 1.00 0.00 O HETATM 0 HO6 MAN A 40 -5.854 -8.173 -13.776 1.00 0.00 H new HETATM 0 HO4 MAN A 40 -8.976 -9.866 -13.553 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -9.947 -9.716 -16.613 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -7.122 -8.671 -17.490 1.00 0.00 H new HETATM 0 H62 MAN A 40 -7.208 -6.839 -12.085 1.00 0.00 H new HETATM 0 H61 MAN A 40 -8.123 -8.334 -12.106 1.00 0.00 H new HETATM 0 H5 MAN A 40 -9.003 -6.782 -13.757 1.00 0.00 H new HETATM 0 H4 MAN A 40 -7.583 -9.098 -15.075 1.00 0.00 H new HETATM 0 H3 MAN A 40 -9.976 -7.478 -16.014 1.00 0.00 H new HETATM 0 H2 MAN A 40 -8.547 -6.638 -17.778 1.00 0.00 H new HETATM 0 H1 MAN A 40 -6.935 -5.280 -16.394 1.00 0.00 H new