USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=34 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 2 SER OG : rot 96:sc= 1.02 USER MOD Set 1.2: A 33 NAG O6 : rot -63:sc= 0.535 USER MOD Set 1.3: A 40 MAN O3 : rot -138:sc= 0.84 USER MOD Set 2.1: A 37 MAN O6 : rot -74:sc= 0.628 USER MOD Set 2.2: A 39 MAN O3 : rot 151:sc= 0.0896 USER MOD Set 3.1: A 34 NAG O6 : rot 180:sc= 0.273 USER MOD Set 3.2: A 35 MAN O2 : rot -53:sc= 0.274 USER MOD Set 4.1: A 11 LYS NZ :NH3+ -163:sc= 0.0375 (180deg=-0.588) USER MOD Set 4.2: A 14 GLN : amide:sc= 0.332 K(o=0.37,f=-0.9) USER MOD Single : A 1 CYS N :NH3+ 175:sc= 0.0531 (180deg=0.0372) USER MOD Single : A 5 SER OG : rot 90:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 178:sc= -0.0293 (180deg=-0.0319) 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 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 -120:sc= -0.275 USER MOD Single : A 34 NAG O3 : rot -160:sc= -0.116 USER MOD Single : A 35 MAN O4 : rot -165:sc= 0.84 USER MOD Single : A 36 MAN O2 : rot 28:sc= 0.00805 USER MOD Single : A 36 MAN O4 : rot 160:sc= 0 USER MOD Single : A 37 MAN O3 : rot 180:sc= 0 USER MOD Single : A 37 MAN O4 : rot -153:sc= 0.577 USER MOD Single : A 38 MAN O2 : rot 151:sc= 0.0247 USER MOD Single : A 38 MAN O3 : rot 180:sc= 0.0286 USER MOD Single : A 38 MAN O4 : rot 160:sc= 0 USER MOD Single : A 38 MAN O6 : rot 180:sc= 0 USER MOD Single : A 39 MAN O2 : rot -112:sc= 0.302 USER MOD Single : A 39 MAN O4 : rot 160:sc= 0 USER MOD Single : A 39 MAN O6 : rot -24:sc= 0.0121 USER MOD Single : A 40 MAN O2 : rot 156:sc= 0.0353 USER MOD Single : A 40 MAN O4 : rot -149:sc= 0.486 USER MOD Single : A 40 MAN O6 : rot 180:sc= 0.554 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.206 6.162 -0.921 1.00 0.00 N ATOM 2 CA CYS A 1 -4.120 6.898 0.354 1.00 0.00 C ATOM 3 C CYS A 1 -5.351 7.789 0.534 1.00 0.00 C ATOM 4 O CYS A 1 -5.355 8.946 0.116 1.00 0.00 O ATOM 5 CB CYS A 1 -2.811 7.701 0.450 1.00 0.00 C ATOM 6 SG CYS A 1 -1.397 6.884 1.253 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.328 5.626 -1.072 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.011 5.505 -0.889 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.340 6.835 -1.702 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.106 6.176 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.511 7.982 -0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.019 8.625 0.989 1.00 0.00 H new ATOM 13 N SER A 2 -6.396 7.234 1.161 1.00 0.00 N ATOM 14 CA SER A 2 -7.625 7.941 1.507 1.00 0.00 C ATOM 15 C SER A 2 -8.286 7.263 2.714 1.00 0.00 C ATOM 16 O SER A 2 -9.506 7.115 2.758 1.00 0.00 O ATOM 17 CB SER A 2 -8.550 7.999 0.283 1.00 0.00 C ATOM 18 OG SER A 2 -8.891 6.697 -0.140 1.00 0.00 O ATOM 0 H SER A 2 -6.405 6.255 1.447 1.00 0.00 H new ATOM 0 HA SER A 2 -7.404 8.969 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.454 8.556 0.529 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.056 8.534 -0.528 1.00 0.00 H new ATOM 0 HG SER A 2 -9.756 6.444 0.245 1.00 0.00 H new ATOM 24 N ASN A 3 -7.450 6.852 3.678 1.00 0.00 N ATOM 25 CA ASN A 3 -7.776 6.096 4.885 1.00 0.00 C ATOM 26 C ASN A 3 -6.487 5.599 5.550 1.00 0.00 C ATOM 27 O ASN A 3 -6.443 5.473 6.773 1.00 0.00 O ATOM 28 CB ASN A 3 -8.713 4.909 4.609 1.00 0.00 C ATOM 29 CG ASN A 3 -8.198 3.978 3.515 1.00 0.00 C ATOM 30 OD1 ASN A 3 -7.294 3.179 3.756 1.00 0.00 O ATOM 31 ND2 ASN A 3 -8.804 4.057 2.326 1.00 0.00 N ATOM 0 H ASN A 3 -6.452 7.058 3.625 1.00 0.00 H new ATOM 0 HA ASN A 3 -8.307 6.773 5.554 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.847 4.339 5.528 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.694 5.288 4.323 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -9.549 4.738 2.178 1.00 0.00 H new ATOM 37 N LEU A 4 -5.454 5.312 4.742 1.00 0.00 N ATOM 38 CA LEU A 4 -4.144 4.833 5.158 1.00 0.00 C ATOM 39 C LEU A 4 -4.242 3.391 5.664 1.00 0.00 C ATOM 40 O LEU A 4 -4.104 3.138 6.859 1.00 0.00 O ATOM 41 CB LEU A 4 -3.476 5.787 6.168 1.00 0.00 C ATOM 42 CG LEU A 4 -3.481 7.266 5.741 1.00 0.00 C ATOM 43 CD1 LEU A 4 -2.738 8.095 6.794 1.00 0.00 C ATOM 44 CD2 LEU A 4 -2.823 7.475 4.373 1.00 0.00 C ATOM 0 H LEU A 4 -5.523 5.416 3.730 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.485 4.825 4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.985 5.696 7.127 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.445 5.469 6.323 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.520 7.587 5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.738 9.144 6.498 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.237 7.990 7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.710 7.741 6.877 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.850 8.533 4.114 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.787 7.137 4.412 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.363 6.903 3.618 1.00 0.00 H new ATOM 56 N SER A 5 -4.471 2.450 4.736 1.00 0.00 N ATOM 57 CA SER A 5 -4.536 1.021 5.016 1.00 0.00 C ATOM 58 C SER A 5 -3.893 0.253 3.861 1.00 0.00 C ATOM 59 O SER A 5 -2.789 -0.265 4.014 1.00 0.00 O ATOM 60 CB SER A 5 -5.984 0.579 5.268 1.00 0.00 C ATOM 61 OG SER A 5 -6.542 1.299 6.346 1.00 0.00 O ATOM 0 H SER A 5 -4.618 2.673 3.752 1.00 0.00 H new ATOM 0 HA SER A 5 -3.980 0.800 5.927 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.580 0.738 4.370 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.012 -0.489 5.484 1.00 0.00 H new ATOM 0 HG SER A 5 -6.969 2.114 6.009 1.00 0.00 H new ATOM 67 N THR A 6 -4.564 0.196 2.701 1.00 0.00 N ATOM 68 CA THR A 6 -4.027 -0.439 1.502 1.00 0.00 C ATOM 69 C THR A 6 -2.784 0.304 1.004 1.00 0.00 C ATOM 70 O THR A 6 -1.855 -0.320 0.496 1.00 0.00 O ATOM 71 CB THR A 6 -5.110 -0.545 0.415 1.00 0.00 C ATOM 72 OG1 THR A 6 -4.656 -1.400 -0.614 1.00 0.00 O ATOM 73 CG2 THR A 6 -5.497 0.804 -0.203 1.00 0.00 C ATOM 0 H THR A 6 -5.496 0.592 2.574 1.00 0.00 H new ATOM 0 HA THR A 6 -3.717 -1.453 1.752 1.00 0.00 H new ATOM 0 HB THR A 6 -6.000 -0.940 0.904 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.344 -1.471 -1.308 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.265 0.650 -0.961 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.882 1.464 0.575 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.620 1.259 -0.663 1.00 0.00 H new ATOM 81 N CYS A 7 -2.773 1.633 1.164 1.00 0.00 N ATOM 82 CA CYS A 7 -1.673 2.503 0.786 1.00 0.00 C ATOM 83 C CYS A 7 -0.442 2.225 1.653 1.00 0.00 C ATOM 84 O CYS A 7 0.670 2.154 1.134 1.00 0.00 O ATOM 85 CB CYS A 7 -2.130 3.957 0.927 1.00 0.00 C ATOM 86 SG CYS A 7 -1.009 5.181 0.199 1.00 0.00 S ATOM 0 H CYS A 7 -3.558 2.140 1.574 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.389 2.312 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.110 4.061 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.254 4.183 1.986 1.00 0.00 H new ATOM 91 N VAL A 8 -0.651 2.059 2.967 1.00 0.00 N ATOM 92 CA VAL A 8 0.400 1.760 3.931 1.00 0.00 C ATOM 93 C VAL A 8 1.010 0.392 3.625 1.00 0.00 C ATOM 94 O VAL A 8 2.227 0.283 3.498 1.00 0.00 O ATOM 95 CB VAL A 8 -0.161 1.835 5.363 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.902 1.443 6.398 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.647 3.256 5.674 1.00 0.00 C ATOM 0 H VAL A 8 -1.576 2.132 3.391 1.00 0.00 H new ATOM 0 HA VAL A 8 1.195 2.502 3.852 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.994 1.135 5.422 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.476 1.506 7.399 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.235 0.423 6.209 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.751 2.122 6.322 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.040 3.292 6.690 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.186 3.953 5.583 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.432 3.534 4.971 1.00 0.00 H new ATOM 107 N LEU A 9 0.168 -0.640 3.486 1.00 0.00 N ATOM 108 CA LEU A 9 0.590 -1.986 3.115 1.00 0.00 C ATOM 109 C LEU A 9 1.346 -1.978 1.783 1.00 0.00 C ATOM 110 O LEU A 9 2.343 -2.684 1.643 1.00 0.00 O ATOM 111 CB LEU A 9 -0.630 -2.914 3.043 1.00 0.00 C ATOM 112 CG LEU A 9 -1.272 -3.184 4.416 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.654 -3.817 4.213 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.414 -4.123 5.274 1.00 0.00 C ATOM 0 H LEU A 9 -0.838 -0.557 3.631 1.00 0.00 H new ATOM 0 HA LEU A 9 1.272 -2.359 3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.375 -2.472 2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.331 -3.862 2.597 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.356 -2.231 4.938 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.112 -4.010 5.183 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.286 -3.136 3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.548 -4.756 3.669 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.903 -4.287 6.234 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.294 -5.077 4.760 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.565 -3.673 5.438 1.00 0.00 H new ATOM 126 N GLY A 10 0.889 -1.165 0.821 1.00 0.00 N ATOM 127 CA GLY A 10 1.540 -0.976 -0.465 1.00 0.00 C ATOM 128 C GLY A 10 2.953 -0.414 -0.306 1.00 0.00 C ATOM 129 O GLY A 10 3.883 -0.909 -0.938 1.00 0.00 O ATOM 0 H GLY A 10 0.038 -0.613 0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.584 -1.928 -0.994 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.946 -0.298 -1.078 1.00 0.00 H new ATOM 133 N LYS A 11 3.112 0.615 0.536 1.00 0.00 N ATOM 134 CA LYS A 11 4.387 1.273 0.786 1.00 0.00 C ATOM 135 C LYS A 11 5.373 0.327 1.478 1.00 0.00 C ATOM 136 O LYS A 11 6.545 0.302 1.110 1.00 0.00 O ATOM 137 CB LYS A 11 4.145 2.556 1.599 1.00 0.00 C ATOM 138 CG LYS A 11 5.394 3.432 1.793 1.00 0.00 C ATOM 139 CD LYS A 11 5.596 4.534 0.740 1.00 0.00 C ATOM 140 CE LYS A 11 5.877 4.033 -0.681 1.00 0.00 C ATOM 141 NZ LYS A 11 4.640 3.823 -1.453 1.00 0.00 N ATOM 0 H LYS A 11 2.340 1.016 1.069 1.00 0.00 H new ATOM 0 HA LYS A 11 4.844 1.549 -0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.376 3.147 1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.753 2.282 2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.341 3.898 2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.273 2.787 1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.705 5.161 0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.424 5.168 1.055 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.509 4.754 -1.200 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.435 3.098 -0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.844 3.226 -2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.932 3.353 -0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.270 4.741 -1.772 1.00 0.00 H new ATOM 155 N LEU A 12 4.907 -0.458 2.458 1.00 0.00 N ATOM 156 CA LEU A 12 5.723 -1.452 3.145 1.00 0.00 C ATOM 157 C LEU A 12 6.185 -2.535 2.168 1.00 0.00 C ATOM 158 O LEU A 12 7.366 -2.877 2.148 1.00 0.00 O ATOM 159 CB LEU A 12 4.933 -2.072 4.307 1.00 0.00 C ATOM 160 CG LEU A 12 4.633 -1.074 5.438 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.593 -1.679 6.388 1.00 0.00 C ATOM 162 CD2 LEU A 12 5.892 -0.715 6.238 1.00 0.00 C ATOM 0 H LEU A 12 3.945 -0.416 2.795 1.00 0.00 H new ATOM 0 HA LEU A 12 6.607 -0.960 3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.993 -2.472 3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.496 -2.912 4.713 1.00 0.00 H new ATOM 0 HG LEU A 12 4.253 -0.161 4.980 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.379 -0.973 7.190 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.677 -1.891 5.837 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.983 -2.604 6.813 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.633 -0.008 7.026 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.310 -1.618 6.684 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.629 -0.264 5.574 1.00 0.00 H new ATOM 174 N SER A 13 5.259 -3.051 1.350 1.00 0.00 N ATOM 175 CA SER A 13 5.535 -4.045 0.318 1.00 0.00 C ATOM 176 C SER A 13 6.566 -3.531 -0.692 1.00 0.00 C ATOM 177 O SER A 13 7.437 -4.286 -1.123 1.00 0.00 O ATOM 178 CB SER A 13 4.228 -4.442 -0.376 1.00 0.00 C ATOM 179 OG SER A 13 4.471 -5.449 -1.334 1.00 0.00 O ATOM 0 H SER A 13 4.277 -2.780 1.392 1.00 0.00 H new ATOM 0 HA SER A 13 5.965 -4.928 0.790 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.509 -4.798 0.362 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.785 -3.571 -0.858 1.00 0.00 H new ATOM 0 HG SER A 13 3.629 -5.696 -1.770 1.00 0.00 H new ATOM 185 N GLN A 14 6.475 -2.247 -1.058 1.00 0.00 N ATOM 186 CA GLN A 14 7.420 -1.599 -1.953 1.00 0.00 C ATOM 187 C GLN A 14 8.793 -1.479 -1.284 1.00 0.00 C ATOM 188 O GLN A 14 9.806 -1.757 -1.919 1.00 0.00 O ATOM 189 CB GLN A 14 6.871 -0.227 -2.369 1.00 0.00 C ATOM 190 CG GLN A 14 7.664 0.370 -3.537 1.00 0.00 C ATOM 191 CD GLN A 14 7.234 1.804 -3.848 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.106 2.200 -3.563 1.00 0.00 O ATOM 193 NE2 GLN A 14 8.143 2.589 -4.434 1.00 0.00 N ATOM 0 H GLN A 14 5.732 -1.628 -0.733 1.00 0.00 H new ATOM 0 HA GLN A 14 7.548 -2.204 -2.851 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.823 -0.325 -2.653 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.908 0.453 -1.518 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.728 0.354 -3.299 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.526 -0.250 -4.423 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.069 2.221 -4.654 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.911 3.556 -4.661 1.00 0.00 H new ATOM 202 N GLU A 15 8.831 -1.064 -0.011 1.00 0.00 N ATOM 203 CA GLU A 15 10.062 -0.814 0.725 1.00 0.00 C ATOM 204 C GLU A 15 10.884 -2.091 0.895 1.00 0.00 C ATOM 205 O GLU A 15 12.073 -2.095 0.579 1.00 0.00 O ATOM 206 CB GLU A 15 9.736 -0.152 2.072 1.00 0.00 C ATOM 207 CG GLU A 15 10.995 0.201 2.876 1.00 0.00 C ATOM 208 CD GLU A 15 11.944 1.106 2.093 1.00 0.00 C ATOM 209 OE1 GLU A 15 11.552 2.268 1.849 1.00 0.00 O ATOM 210 OE2 GLU A 15 13.041 0.618 1.742 1.00 0.00 O ATOM 0 H GLU A 15 7.989 -0.892 0.539 1.00 0.00 H new ATOM 0 HA GLU A 15 10.682 -0.127 0.149 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.156 0.754 1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.110 -0.823 2.660 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.705 0.696 3.803 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.516 -0.715 3.154 1.00 0.00 H new ATOM 217 N LEU A 16 10.255 -3.172 1.375 1.00 0.00 N ATOM 218 CA LEU A 16 10.925 -4.456 1.534 1.00 0.00 C ATOM 219 C LEU A 16 11.409 -5.010 0.190 1.00 0.00 C ATOM 220 O LEU A 16 12.422 -5.704 0.158 1.00 0.00 O ATOM 221 CB LEU A 16 10.071 -5.441 2.349 1.00 0.00 C ATOM 222 CG LEU A 16 8.765 -5.912 1.687 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.962 -7.153 0.804 1.00 0.00 C ATOM 224 CD2 LEU A 16 7.745 -6.263 2.778 1.00 0.00 C ATOM 0 H LEU A 16 9.276 -3.175 1.660 1.00 0.00 H new ATOM 0 HA LEU A 16 11.829 -4.300 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.678 -6.318 2.572 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.823 -4.973 3.302 1.00 0.00 H new ATOM 0 HG LEU A 16 8.416 -5.096 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.008 -7.441 0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.675 -6.926 0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.343 -7.974 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.817 -6.598 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.144 -7.059 3.407 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.548 -5.382 3.389 1.00 0.00 H new ATOM 236 N HIS A 17 10.725 -4.678 -0.916 1.00 0.00 N ATOM 237 CA HIS A 17 11.156 -5.067 -2.250 1.00 0.00 C ATOM 238 C HIS A 17 12.381 -4.262 -2.700 1.00 0.00 C ATOM 239 O HIS A 17 13.295 -4.843 -3.280 1.00 0.00 O ATOM 240 CB HIS A 17 10.007 -4.938 -3.255 1.00 0.00 C ATOM 241 CG HIS A 17 10.438 -5.300 -4.653 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.902 -6.564 -4.984 1.00 0.00 N ATOM 243 CD2 HIS A 17 10.569 -4.554 -5.799 1.00 0.00 C ATOM 244 CE1 HIS A 17 11.277 -6.526 -6.273 1.00 0.00 C ATOM 245 NE2 HIS A 17 11.098 -5.326 -6.830 1.00 0.00 N ATOM 0 H HIS A 17 9.862 -4.134 -0.902 1.00 0.00 H new ATOM 0 HA HIS A 17 11.452 -6.115 -2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.184 -5.585 -2.950 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.629 -3.916 -3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.299 -3.512 -5.888 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.681 -7.376 -6.803 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.301 -5.041 -7.788 1.00 0.00 H new ATOM 253 N LYS A 18 12.404 -2.943 -2.452 1.00 0.00 N ATOM 254 CA LYS A 18 13.512 -2.076 -2.843 1.00 0.00 C ATOM 255 C LYS A 18 14.827 -2.556 -2.228 1.00 0.00 C ATOM 256 O LYS A 18 15.806 -2.724 -2.949 1.00 0.00 O ATOM 257 CB LYS A 18 13.245 -0.611 -2.461 1.00 0.00 C ATOM 258 CG LYS A 18 12.281 0.085 -3.432 1.00 0.00 C ATOM 259 CD LYS A 18 12.281 1.612 -3.259 1.00 0.00 C ATOM 260 CE LYS A 18 11.787 2.097 -1.890 1.00 0.00 C ATOM 261 NZ LYS A 18 10.362 1.798 -1.680 1.00 0.00 N ATOM 0 H LYS A 18 11.649 -2.452 -1.973 1.00 0.00 H new ATOM 0 HA LYS A 18 13.598 -2.129 -3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.831 -0.572 -1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.189 -0.067 -2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.559 -0.162 -4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.272 -0.296 -3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.293 1.983 -3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.654 2.053 -4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.376 1.625 -1.104 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.948 3.172 -1.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.078 2.112 -0.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.794 2.297 -2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.206 0.774 -1.767 1.00 0.00 H new ATOM 275 N LEU A 19 14.857 -2.786 -0.909 1.00 0.00 N ATOM 276 CA LEU A 19 16.057 -3.256 -0.226 1.00 0.00 C ATOM 277 C LEU A 19 16.424 -4.694 -0.616 1.00 0.00 C ATOM 278 O LEU A 19 17.606 -5.034 -0.623 1.00 0.00 O ATOM 279 CB LEU A 19 15.942 -3.035 1.291 1.00 0.00 C ATOM 280 CG LEU A 19 14.820 -3.820 1.993 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.297 -5.187 2.504 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.303 -3.010 3.188 1.00 0.00 C ATOM 0 H LEU A 19 14.054 -2.651 -0.294 1.00 0.00 H new ATOM 0 HA LEU A 19 16.900 -2.653 -0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.892 -3.303 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.787 -1.972 1.475 1.00 0.00 H new ATOM 0 HG LEU A 19 14.032 -3.986 1.258 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.469 -5.702 2.991 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.653 -5.785 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.108 -5.046 3.219 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.508 -3.564 3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.119 -2.835 3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.914 -2.054 2.838 1.00 0.00 H new ATOM 294 N GLN A 20 15.431 -5.528 -0.962 1.00 0.00 N ATOM 295 CA GLN A 20 15.645 -6.909 -1.381 1.00 0.00 C ATOM 296 C GLN A 20 16.378 -6.969 -2.723 1.00 0.00 C ATOM 297 O GLN A 20 17.365 -7.692 -2.844 1.00 0.00 O ATOM 298 CB GLN A 20 14.299 -7.642 -1.438 1.00 0.00 C ATOM 299 CG GLN A 20 14.413 -9.082 -1.952 1.00 0.00 C ATOM 300 CD GLN A 20 13.049 -9.769 -1.948 1.00 0.00 C ATOM 301 OE1 GLN A 20 12.820 -10.695 -1.173 1.00 0.00 O ATOM 302 NE2 GLN A 20 12.141 -9.316 -2.817 1.00 0.00 N ATOM 0 H GLN A 20 14.449 -5.253 -0.956 1.00 0.00 H new ATOM 0 HA GLN A 20 16.280 -7.409 -0.650 1.00 0.00 H new ATOM 0 HB2 GLN A 20 13.857 -7.653 -0.442 1.00 0.00 H new ATOM 0 HB3 GLN A 20 13.618 -7.086 -2.083 1.00 0.00 H new ATOM 0 HG2 GLN A 20 14.822 -9.081 -2.962 1.00 0.00 H new ATOM 0 HG3 GLN A 20 15.109 -9.642 -1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.374 -8.545 -3.442 1.00 0.00 H new ATOM 0 HE22 GLN A 20 11.215 -9.742 -2.855 1.00 0.00 H new ATOM 311 N THR A 21 15.887 -6.232 -3.729 1.00 0.00 N ATOM 312 CA THR A 21 16.453 -6.235 -5.073 1.00 0.00 C ATOM 313 C THR A 21 17.692 -5.337 -5.177 1.00 0.00 C ATOM 314 O THR A 21 18.558 -5.607 -6.007 1.00 0.00 O ATOM 315 CB THR A 21 15.370 -5.874 -6.106 1.00 0.00 C ATOM 316 OG1 THR A 21 15.792 -6.274 -7.393 1.00 0.00 O ATOM 317 CG2 THR A 21 15.038 -4.379 -6.150 1.00 0.00 C ATOM 0 H THR A 21 15.081 -5.615 -3.626 1.00 0.00 H new ATOM 0 HA THR A 21 16.801 -7.243 -5.297 1.00 0.00 H new ATOM 0 HB THR A 21 14.467 -6.401 -5.797 1.00 0.00 H new ATOM 0 HG1 THR A 21 15.101 -6.045 -8.050 1.00 0.00 H new ATOM 0 HG21 THR A 21 14.268 -4.199 -6.900 1.00 0.00 H new ATOM 0 HG22 THR A 21 14.676 -4.058 -5.173 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.934 -3.815 -6.408 1.00 0.00 H new ATOM 325 N TYR A 22 17.770 -4.288 -4.340 1.00 0.00 N ATOM 326 CA TYR A 22 18.824 -3.276 -4.301 1.00 0.00 C ATOM 327 C TYR A 22 19.136 -2.715 -5.698 1.00 0.00 C ATOM 328 O TYR A 22 20.076 -3.174 -6.343 1.00 0.00 O ATOM 329 CB TYR A 22 20.061 -3.758 -3.516 1.00 0.00 C ATOM 330 CG TYR A 22 20.640 -5.115 -3.877 1.00 0.00 C ATOM 331 CD1 TYR A 22 20.190 -6.265 -3.203 1.00 0.00 C ATOM 332 CD2 TYR A 22 21.661 -5.231 -4.840 1.00 0.00 C ATOM 333 CE1 TYR A 22 20.692 -7.531 -3.549 1.00 0.00 C ATOM 334 CE2 TYR A 22 22.167 -6.496 -5.185 1.00 0.00 C ATOM 335 CZ TYR A 22 21.676 -7.648 -4.547 1.00 0.00 C ATOM 336 OH TYR A 22 22.159 -8.876 -4.893 1.00 0.00 O ATOM 0 H TYR A 22 17.054 -4.120 -3.634 1.00 0.00 H new ATOM 0 HA TYR A 22 18.446 -2.425 -3.734 1.00 0.00 H new ATOM 0 HB2 TYR A 22 20.848 -3.014 -3.639 1.00 0.00 H new ATOM 0 HB3 TYR A 22 19.801 -3.775 -2.458 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.456 -6.174 -2.416 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.056 -4.345 -5.315 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.322 -8.414 -3.049 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.934 -6.583 -5.941 1.00 0.00 H new ATOM 0 HH TYR A 22 22.832 -8.776 -5.599 1.00 0.00 H new ATOM 346 N PRO A 23 18.365 -1.724 -6.185 1.00 0.00 N ATOM 347 CA PRO A 23 18.533 -1.150 -7.513 1.00 0.00 C ATOM 348 C PRO A 23 19.645 -0.094 -7.488 1.00 0.00 C ATOM 349 O PRO A 23 19.395 1.095 -7.684 1.00 0.00 O ATOM 350 CB PRO A 23 17.158 -0.568 -7.854 1.00 0.00 C ATOM 351 CG PRO A 23 16.652 -0.088 -6.494 1.00 0.00 C ATOM 352 CD PRO A 23 17.203 -1.140 -5.529 1.00 0.00 C ATOM 0 HA PRO A 23 18.842 -1.872 -8.269 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.231 0.250 -8.571 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.498 -1.317 -8.291 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.020 0.910 -6.256 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.563 -0.042 -6.462 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.480 -0.688 -4.577 1.00 0.00 H new ATOM 0 HD3 PRO A 23 16.454 -1.902 -5.314 1.00 0.00 H new ATOM 360 N ARG A 24 20.881 -0.545 -7.243 1.00 0.00 N ATOM 361 CA ARG A 24 22.063 0.297 -7.127 1.00 0.00 C ATOM 362 C ARG A 24 22.640 0.548 -8.521 1.00 0.00 C ATOM 363 O ARG A 24 23.689 0.011 -8.876 1.00 0.00 O ATOM 364 CB ARG A 24 23.075 -0.373 -6.187 1.00 0.00 C ATOM 365 CG ARG A 24 22.522 -0.458 -4.758 1.00 0.00 C ATOM 366 CD ARG A 24 23.536 -1.052 -3.774 1.00 0.00 C ATOM 367 NE ARG A 24 23.805 -2.473 -4.041 1.00 0.00 N ATOM 368 CZ ARG A 24 24.844 -2.972 -4.735 1.00 0.00 C ATOM 369 NH1 ARG A 24 25.751 -2.172 -5.317 1.00 0.00 N ATOM 370 NH2 ARG A 24 24.977 -4.300 -4.849 1.00 0.00 N ATOM 0 H ARG A 24 21.085 -1.536 -7.117 1.00 0.00 H new ATOM 0 HA ARG A 24 21.807 1.265 -6.696 1.00 0.00 H new ATOM 0 HB2 ARG A 24 23.308 -1.374 -6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 24 24.007 0.192 -6.188 1.00 0.00 H new ATOM 0 HG2 ARG A 24 22.235 0.539 -4.422 1.00 0.00 H new ATOM 0 HG3 ARG A 24 21.618 -1.067 -4.757 1.00 0.00 H new ATOM 0 HD2 ARG A 24 24.468 -0.490 -3.833 1.00 0.00 H new ATOM 0 HD3 ARG A 24 23.161 -0.940 -2.757 1.00 0.00 H new ATOM 0 HE ARG A 24 23.139 -3.146 -3.663 1.00 0.00 H new ATOM 0 HH11 ARG A 24 25.662 -1.159 -5.239 1.00 0.00 H new ATOM 0 HH12 ARG A 24 26.529 -2.577 -5.837 1.00 0.00 H new ATOM 0 HH21 ARG A 24 24.295 -4.920 -4.412 1.00 0.00 H new ATOM 0 HH22 ARG A 24 25.760 -4.691 -5.372 1.00 0.00 H new ATOM 384 N THR A 25 21.934 1.370 -9.305 1.00 0.00 N ATOM 385 CA THR A 25 22.297 1.735 -10.665 1.00 0.00 C ATOM 386 C THR A 25 21.654 3.079 -11.013 1.00 0.00 C ATOM 387 O THR A 25 20.581 3.406 -10.505 1.00 0.00 O ATOM 388 CB THR A 25 21.890 0.621 -11.645 1.00 0.00 C ATOM 389 OG1 THR A 25 22.297 0.965 -12.953 1.00 0.00 O ATOM 390 CG2 THR A 25 20.381 0.342 -11.646 1.00 0.00 C ATOM 0 H THR A 25 21.068 1.810 -8.994 1.00 0.00 H new ATOM 0 HA THR A 25 23.378 1.847 -10.747 1.00 0.00 H new ATOM 0 HB THR A 25 22.388 -0.289 -11.310 1.00 0.00 H new ATOM 0 HG1 THR A 25 22.038 0.253 -13.574 1.00 0.00 H new ATOM 0 HG21 THR A 25 20.158 -0.453 -12.357 1.00 0.00 H new ATOM 0 HG22 THR A 25 20.067 0.035 -10.648 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.844 1.246 -11.933 1.00 0.00 H new ATOM 398 N ASP A 26 22.332 3.860 -11.864 1.00 0.00 N ATOM 399 CA ASP A 26 21.913 5.193 -12.276 1.00 0.00 C ATOM 400 C ASP A 26 22.290 5.421 -13.739 1.00 0.00 C ATOM 401 O ASP A 26 23.239 4.822 -14.244 1.00 0.00 O ATOM 402 CB ASP A 26 22.574 6.253 -11.383 1.00 0.00 C ATOM 403 CG ASP A 26 22.107 6.157 -9.932 1.00 0.00 C ATOM 404 OD1 ASP A 26 22.739 5.382 -9.182 1.00 0.00 O ATOM 405 OD2 ASP A 26 21.126 6.856 -9.599 1.00 0.00 O ATOM 0 H ASP A 26 23.210 3.568 -12.293 1.00 0.00 H new ATOM 0 HA ASP A 26 20.831 5.278 -12.172 1.00 0.00 H new ATOM 0 HB2 ASP A 26 23.657 6.135 -11.423 1.00 0.00 H new ATOM 0 HB3 ASP A 26 22.347 7.246 -11.771 1.00 0.00 H new ATOM 410 N VAL A 27 21.536 6.301 -14.407 1.00 0.00 N ATOM 411 CA VAL A 27 21.758 6.706 -15.787 1.00 0.00 C ATOM 412 C VAL A 27 21.258 8.146 -15.925 1.00 0.00 C ATOM 413 O VAL A 27 20.180 8.407 -16.455 1.00 0.00 O ATOM 414 CB VAL A 27 21.134 5.679 -16.757 1.00 0.00 C ATOM 415 CG1 VAL A 27 19.643 5.391 -16.519 1.00 0.00 C ATOM 416 CG2 VAL A 27 21.377 6.066 -18.222 1.00 0.00 C ATOM 0 H VAL A 27 20.731 6.762 -13.983 1.00 0.00 H new ATOM 0 HA VAL A 27 22.813 6.709 -16.062 1.00 0.00 H new ATOM 0 HB VAL A 27 21.655 4.747 -16.538 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.293 4.659 -17.247 1.00 0.00 H new ATOM 0 HG12 VAL A 27 19.505 4.996 -15.512 1.00 0.00 H new ATOM 0 HG13 VAL A 27 19.072 6.313 -16.629 1.00 0.00 H new ATOM 0 HG21 VAL A 27 20.924 5.320 -18.875 1.00 0.00 H new ATOM 0 HG22 VAL A 27 20.931 7.041 -18.420 1.00 0.00 H new ATOM 0 HG23 VAL A 27 22.449 6.112 -18.413 1.00 0.00 H new ATOM 426 N GLY A 28 22.043 9.084 -15.382 1.00 0.00 N ATOM 427 CA GLY A 28 21.629 10.465 -15.200 1.00 0.00 C ATOM 428 C GLY A 28 20.555 10.530 -14.117 1.00 0.00 C ATOM 429 O GLY A 28 19.442 10.986 -14.375 1.00 0.00 O ATOM 0 H GLY A 28 22.991 8.896 -15.056 1.00 0.00 H new ATOM 0 HA2 GLY A 28 22.484 11.079 -14.918 1.00 0.00 H new ATOM 0 HA3 GLY A 28 21.243 10.868 -16.136 1.00 0.00 H new ATOM 433 N ALA A 29 20.895 10.047 -12.914 1.00 0.00 N ATOM 434 CA ALA A 29 19.989 9.951 -11.779 1.00 0.00 C ATOM 435 C ALA A 29 20.772 10.059 -10.469 1.00 0.00 C ATOM 436 O ALA A 29 21.997 9.933 -10.456 1.00 0.00 O ATOM 437 CB ALA A 29 19.208 8.635 -11.860 1.00 0.00 C ATOM 0 H ALA A 29 21.833 9.706 -12.706 1.00 0.00 H new ATOM 0 HA ALA A 29 19.276 10.775 -11.806 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.529 8.562 -11.010 1.00 0.00 H new ATOM 0 HB2 ALA A 29 18.634 8.609 -12.786 1.00 0.00 H new ATOM 0 HB3 ALA A 29 19.905 7.797 -11.841 1.00 0.00 H new ATOM 443 N GLY A 30 20.051 10.317 -9.370 1.00 0.00 N ATOM 444 CA GLY A 30 20.620 10.588 -8.059 1.00 0.00 C ATOM 445 C GLY A 30 21.224 9.333 -7.435 1.00 0.00 C ATOM 446 O GLY A 30 20.513 8.550 -6.808 1.00 0.00 O ATOM 0 H GLY A 30 19.031 10.342 -9.376 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.388 11.356 -8.148 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.846 10.985 -7.402 1.00 0.00 H new ATOM 450 N THR A 31 22.543 9.166 -7.588 1.00 0.00 N ATOM 451 CA THR A 31 23.299 8.072 -6.996 1.00 0.00 C ATOM 452 C THR A 31 23.319 8.139 -5.460 1.00 0.00 C ATOM 453 O THR A 31 23.140 7.093 -4.837 1.00 0.00 O ATOM 454 CB THR A 31 24.704 7.983 -7.619 1.00 0.00 C ATOM 455 OG1 THR A 31 24.593 7.951 -9.027 1.00 0.00 O ATOM 456 CG2 THR A 31 25.447 6.726 -7.154 1.00 0.00 C ATOM 0 H THR A 31 23.119 9.803 -8.138 1.00 0.00 H new ATOM 0 HA THR A 31 22.786 7.140 -7.233 1.00 0.00 H new ATOM 0 HB THR A 31 25.268 8.858 -7.297 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.487 7.896 -9.424 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.435 6.696 -7.614 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.552 6.746 -6.069 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.883 5.841 -7.448 1.00 0.00 H new ATOM 464 N PRO A 32 23.509 9.313 -4.822 1.00 0.00 N ATOM 465 CA PRO A 32 23.500 9.434 -3.367 1.00 0.00 C ATOM 466 C PRO A 32 22.183 8.957 -2.746 1.00 0.00 C ATOM 467 O PRO A 32 21.125 9.051 -3.366 1.00 0.00 O ATOM 468 CB PRO A 32 23.739 10.916 -3.063 1.00 0.00 C ATOM 469 CG PRO A 32 24.480 11.411 -4.301 1.00 0.00 C ATOM 470 CD PRO A 32 23.812 10.608 -5.414 1.00 0.00 C ATOM 0 HA PRO A 32 24.272 8.799 -2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.802 11.452 -2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.332 11.051 -2.158 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.361 12.485 -4.445 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.550 11.214 -4.242 1.00 0.00 H new ATOM 0 HD2 PRO A 32 22.906 11.101 -5.766 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.473 10.503 -6.274 1.00 0.00 H new HETATM 478 N NH2 A 41 22.250 8.445 -1.515 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -8.542 3.131 1.240 1.00 0.00 C HETATM 483 C2 NAG A 33 -9.419 1.883 1.368 1.00 0.00 C HETATM 484 C3 NAG A 33 -9.151 0.933 0.206 1.00 0.00 C HETATM 485 C4 NAG A 33 -9.366 1.665 -1.124 1.00 0.00 C HETATM 486 C5 NAG A 33 -8.541 2.963 -1.163 1.00 0.00 C HETATM 487 C6 NAG A 33 -8.804 3.783 -2.429 1.00 0.00 C HETATM 488 C7 NAG A 33 -10.129 0.676 3.394 1.00 0.00 C HETATM 489 C8 NAG A 33 -9.683 0.072 4.721 1.00 0.00 C HETATM 490 N2 NAG A 33 -9.167 1.207 2.631 1.00 0.00 N HETATM 491 O3 NAG A 33 -10.002 -0.187 0.305 1.00 0.00 O HETATM 492 O5 NAG A 33 -8.818 3.766 -0.010 1.00 0.00 O HETATM 493 O6 NAG A 33 -8.048 4.973 -2.416 1.00 0.00 O HETATM 494 O7 NAG A 33 -11.317 0.661 3.073 1.00 0.00 O HETATM 0 HO6 NAG A 33 -8.334 5.534 -1.665 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -9.463 -1.002 0.379 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -8.202 1.134 2.953 1.00 0.00 H new HETATM 0 H83 NAG A 33 -8.971 -0.732 4.534 1.00 0.00 H new HETATM 0 H82 NAG A 33 -9.209 0.842 5.330 1.00 0.00 H new HETATM 0 H81 NAG A 33 -10.550 -0.326 5.249 1.00 0.00 H new HETATM 0 H62 NAG A 33 -8.549 3.194 -3.310 1.00 0.00 H new HETATM 0 H61 NAG A 33 -9.865 4.021 -2.501 1.00 0.00 H new HETATM 0 H5 NAG A 33 -7.491 2.669 -1.167 1.00 0.00 H new HETATM 0 H3 NAG A 33 -8.118 0.589 0.245 1.00 0.00 H new HETATM 0 H2 NAG A 33 -10.464 2.192 1.342 1.00 0.00 H new HETATM 508 C1 NAG A 34 -9.942 0.412 -3.170 1.00 0.00 C HETATM 509 C2 NAG A 34 -10.894 -0.629 -2.566 1.00 0.00 C HETATM 510 C3 NAG A 34 -12.014 -0.980 -3.543 1.00 0.00 C HETATM 511 C4 NAG A 34 -12.727 0.315 -3.918 1.00 0.00 C HETATM 512 C5 NAG A 34 -11.715 1.285 -4.546 1.00 0.00 C HETATM 513 C6 NAG A 34 -12.336 2.612 -4.995 1.00 0.00 C HETATM 514 C7 NAG A 34 -9.463 -2.635 -2.937 1.00 0.00 C HETATM 515 C8 NAG A 34 -8.776 -3.812 -2.252 1.00 0.00 C HETATM 516 N2 NAG A 34 -10.171 -1.822 -2.141 1.00 0.00 N HETATM 517 O1 NAG A 34 -8.980 0.826 -2.242 1.00 0.00 O HETATM 518 O3 NAG A 34 -12.912 -1.890 -2.944 1.00 0.00 O HETATM 519 O5 NAG A 34 -10.678 1.568 -3.596 1.00 0.00 O HETATM 520 O6 NAG A 34 -13.067 2.457 -6.193 1.00 0.00 O HETATM 521 O7 NAG A 34 -9.349 -2.477 -4.151 1.00 0.00 O HETATM 0 HO6 NAG A 34 -13.453 3.319 -6.454 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -13.426 -2.349 -3.641 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.207 -2.059 -1.150 1.00 0.00 H new HETATM 0 H83 NAG A 34 -8.077 -3.440 -1.503 1.00 0.00 H new HETATM 0 H82 NAG A 34 -9.525 -4.440 -1.769 1.00 0.00 H new HETATM 0 H81 NAG A 34 -8.234 -4.399 -2.994 1.00 0.00 H new HETATM 0 H62 NAG A 34 -12.993 2.992 -4.212 1.00 0.00 H new HETATM 0 H61 NAG A 34 -11.550 3.353 -5.139 1.00 0.00 H new HETATM 0 H5 NAG A 34 -11.325 0.791 -5.436 1.00 0.00 H new HETATM 0 H3 NAG A 34 -11.610 -1.455 -4.437 1.00 0.00 H new HETATM 0 H2 NAG A 34 -11.351 -0.188 -1.680 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.445 -0.060 -4.018 1.00 0.00 H new HETATM 535 C1 MAN A 35 -15.103 -0.079 -4.262 1.00 0.00 C HETATM 536 C2 MAN A 35 -15.612 1.245 -3.698 1.00 0.00 C HETATM 537 C3 MAN A 35 -16.949 0.971 -3.020 1.00 0.00 C HETATM 538 C4 MAN A 35 -17.918 0.333 -4.010 1.00 0.00 C HETATM 539 C5 MAN A 35 -17.311 -0.845 -4.806 1.00 0.00 C HETATM 540 C6 MAN A 35 -18.193 -1.182 -6.013 1.00 0.00 C HETATM 541 O1 MAN A 35 -13.828 0.045 -4.816 1.00 0.00 O HETATM 542 O2 MAN A 35 -15.765 2.198 -4.730 1.00 0.00 O HETATM 543 O4 MAN A 35 -19.056 -0.097 -3.293 1.00 0.00 O HETATM 544 O5 MAN A 35 -15.994 -0.529 -5.286 1.00 0.00 O HETATM 0 HO4 MAN A 35 -19.576 -0.717 -3.846 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -14.931 2.264 -5.241 1.00 0.00 H new HETATM 0 H5 MAN A 35 -17.253 -1.697 -4.128 1.00 0.00 H new HETATM 0 H4 MAN A 35 -18.176 1.086 -4.755 1.00 0.00 H new HETATM 0 H2 MAN A 35 -14.899 1.653 -2.982 1.00 0.00 H new HETATM 0 H1 MAN A 35 -15.055 -0.790 -3.438 1.00 0.00 H new HETATM 554 C1 MAN A 36 -20.436 -1.483 -6.634 1.00 0.00 C HETATM 555 C2 MAN A 36 -20.914 -0.064 -6.959 1.00 0.00 C HETATM 556 C3 MAN A 36 -21.540 0.528 -5.699 1.00 0.00 C HETATM 557 C4 MAN A 36 -22.708 -0.344 -5.252 1.00 0.00 C HETATM 558 C5 MAN A 36 -22.238 -1.796 -5.056 1.00 0.00 C HETATM 559 C6 MAN A 36 -23.404 -2.727 -4.727 1.00 0.00 C HETATM 560 O1 MAN A 36 -19.525 -1.461 -5.575 1.00 0.00 O HETATM 561 O2 MAN A 36 -21.850 -0.090 -8.016 1.00 0.00 O HETATM 562 O4 MAN A 36 -23.248 0.161 -4.049 1.00 0.00 O HETATM 563 O5 MAN A 36 -21.561 -2.281 -6.232 1.00 0.00 O HETATM 0 HO4 MAN A 36 -24.160 -0.178 -3.932 1.00 0.00 H new HETATM 0 HO2 MAN A 36 -22.320 -0.950 -8.015 1.00 0.00 H new HETATM 0 H5 MAN A 36 -21.546 -1.793 -4.214 1.00 0.00 H new HETATM 0 H4 MAN A 36 -23.480 -0.328 -6.021 1.00 0.00 H new HETATM 0 H2 MAN A 36 -20.073 0.551 -7.278 1.00 0.00 H new HETATM 0 H1 MAN A 36 -19.960 -1.899 -7.522 1.00 0.00 H new HETATM 573 C1 MAN A 37 -16.741 3.085 -1.748 1.00 0.00 C HETATM 574 C2 MAN A 37 -16.078 2.416 -0.534 1.00 0.00 C HETATM 575 C3 MAN A 37 -17.097 2.151 0.583 1.00 0.00 C HETATM 576 C4 MAN A 37 -18.023 3.336 0.875 1.00 0.00 C HETATM 577 C5 MAN A 37 -18.590 3.922 -0.427 1.00 0.00 C HETATM 578 C6 MAN A 37 -19.402 5.204 -0.213 1.00 0.00 C HETATM 579 O1 MAN A 37 -17.542 2.181 -2.490 1.00 0.00 O HETATM 580 O3 MAN A 37 -16.447 1.723 1.760 1.00 0.00 O HETATM 581 O4 MAN A 37 -19.067 2.906 1.722 1.00 0.00 O HETATM 582 O5 MAN A 37 -17.514 4.214 -1.330 1.00 0.00 O HETATM 583 O6 MAN A 37 -20.588 4.947 0.506 1.00 0.00 O HETATM 0 HO6 MAN A 37 -21.236 4.502 -0.080 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -19.858 3.465 1.576 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -17.113 1.561 2.461 1.00 0.00 H new HETATM 0 H62 MAN A 37 -18.798 5.933 0.327 1.00 0.00 H new HETATM 0 H61 MAN A 37 -19.648 5.646 -1.178 1.00 0.00 H new HETATM 0 H5 MAN A 37 -19.264 3.169 -0.836 1.00 0.00 H new HETATM 0 H4 MAN A 37 -17.453 4.123 1.370 1.00 0.00 H new HETATM 0 H3 MAN A 37 -17.742 1.353 0.214 1.00 0.00 H new HETATM 0 H1 MAN A 37 -15.943 3.421 -2.410 1.00 0.00 H new HETATM 594 C1 MAN A 38 -25.475 -3.472 -5.505 1.00 0.00 C HETATM 595 C2 MAN A 38 -26.243 -3.801 -6.784 1.00 0.00 C HETATM 596 C3 MAN A 38 -26.794 -2.521 -7.412 1.00 0.00 C HETATM 597 C4 MAN A 38 -27.627 -1.748 -6.390 1.00 0.00 C HETATM 598 C5 MAN A 38 -26.815 -1.506 -5.110 1.00 0.00 C HETATM 599 C6 MAN A 38 -27.625 -0.795 -4.023 1.00 0.00 C HETATM 600 O1 MAN A 38 -24.359 -2.683 -5.790 1.00 0.00 O HETATM 601 O2 MAN A 38 -27.295 -4.697 -6.494 1.00 0.00 O HETATM 602 O3 MAN A 38 -27.575 -2.828 -8.547 1.00 0.00 O HETATM 603 O4 MAN A 38 -28.043 -0.519 -6.945 1.00 0.00 O HETATM 604 O5 MAN A 38 -26.322 -2.753 -4.593 1.00 0.00 O HETATM 605 O6 MAN A 38 -28.745 -1.567 -3.648 1.00 0.00 O HETATM 0 HO6 MAN A 38 -29.248 -1.096 -2.951 1.00 0.00 H new HETATM 0 HO4 MAN A 38 -28.814 -0.178 -6.445 1.00 0.00 H new HETATM 0 HO3 MAN A 38 -27.923 -2.000 -8.938 1.00 0.00 H new HETATM 0 HO2 MAN A 38 -28.026 -4.560 -7.132 1.00 0.00 H new HETATM 0 H62 MAN A 38 -26.994 -0.614 -3.153 1.00 0.00 H new HETATM 0 H61 MAN A 38 -27.954 0.179 -4.386 1.00 0.00 H new HETATM 0 H5 MAN A 38 -25.985 -0.855 -5.384 1.00 0.00 H new HETATM 0 H4 MAN A 38 -28.507 -2.338 -6.133 1.00 0.00 H new HETATM 0 H3 MAN A 38 -25.956 -1.898 -7.725 1.00 0.00 H new HETATM 0 H2 MAN A 38 -25.564 -4.272 -7.495 1.00 0.00 H new HETATM 0 H1 MAN A 38 -25.152 -4.411 -5.056 1.00 0.00 H new HETATM 617 C1 MAN A 39 -21.045 2.904 -5.533 1.00 0.00 C HETATM 618 C2 MAN A 39 -20.889 2.993 -4.009 1.00 0.00 C HETATM 619 C3 MAN A 39 -22.189 3.492 -3.382 1.00 0.00 C HETATM 620 C4 MAN A 39 -22.612 4.818 -4.014 1.00 0.00 C HETATM 621 C5 MAN A 39 -22.682 4.685 -5.540 1.00 0.00 C HETATM 622 C6 MAN A 39 -23.004 6.017 -6.220 1.00 0.00 C HETATM 623 O1 MAN A 39 -21.959 1.891 -5.920 1.00 0.00 O HETATM 624 O2 MAN A 39 -19.825 3.864 -3.688 1.00 0.00 O HETATM 625 O3 MAN A 39 -22.029 3.642 -1.988 1.00 0.00 O HETATM 626 O4 MAN A 39 -23.865 5.213 -3.498 1.00 0.00 O HETATM 627 O5 MAN A 39 -21.436 4.183 -6.046 1.00 0.00 O HETATM 628 O6 MAN A 39 -23.067 5.851 -7.620 1.00 0.00 O HETATM 0 HO6 MAN A 39 -22.533 5.072 -7.881 1.00 0.00 H new HETATM 0 HO4 MAN A 39 -23.988 6.175 -3.639 1.00 0.00 H new HETATM 0 HO3 MAN A 39 -22.618 4.356 -1.666 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -19.092 3.351 -3.288 1.00 0.00 H new HETATM 0 H62 MAN A 39 -23.954 6.401 -5.850 1.00 0.00 H new HETATM 0 H61 MAN A 39 -22.242 6.755 -5.969 1.00 0.00 H new HETATM 0 H5 MAN A 39 -23.489 3.988 -5.767 1.00 0.00 H new HETATM 0 H4 MAN A 39 -21.871 5.579 -3.770 1.00 0.00 H new HETATM 0 H3 MAN A 39 -22.971 2.756 -3.568 1.00 0.00 H new HETATM 0 H2 MAN A 39 -20.666 2.003 -3.612 1.00 0.00 H new HETATM 0 H1 MAN A 39 -20.082 2.625 -5.960 1.00 0.00 H new HETATM 640 C1 MAN A 40 -14.986 4.391 0.556 1.00 0.00 C HETATM 641 C2 MAN A 40 -13.723 5.206 0.278 1.00 0.00 C HETATM 642 C3 MAN A 40 -12.504 4.545 0.919 1.00 0.00 C HETATM 643 C4 MAN A 40 -12.743 4.344 2.415 1.00 0.00 C HETATM 644 C5 MAN A 40 -14.042 3.556 2.630 1.00 0.00 C HETATM 645 C6 MAN A 40 -14.398 3.366 4.108 1.00 0.00 C HETATM 646 O1 MAN A 40 -14.895 3.148 -0.119 1.00 0.00 O HETATM 647 O2 MAN A 40 -13.882 6.519 0.772 1.00 0.00 O HETATM 648 O3 MAN A 40 -11.358 5.339 0.704 1.00 0.00 O HETATM 649 O4 MAN A 40 -11.647 3.670 2.991 1.00 0.00 O HETATM 650 O5 MAN A 40 -15.127 4.231 1.975 1.00 0.00 O HETATM 651 O6 MAN A 40 -13.518 2.453 4.727 1.00 0.00 O HETATM 0 HO6 MAN A 40 -13.764 2.349 5.670 1.00 0.00 H new HETATM 0 HO4 MAN A 40 -11.957 3.128 3.746 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -10.601 4.763 0.468 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -13.001 6.912 0.946 1.00 0.00 H new HETATM 0 H62 MAN A 40 -14.353 4.326 4.623 1.00 0.00 H new HETATM 0 H61 MAN A 40 -15.423 3.005 4.195 1.00 0.00 H new HETATM 0 H5 MAN A 40 -13.879 2.565 2.205 1.00 0.00 H new HETATM 0 H4 MAN A 40 -12.842 5.315 2.901 1.00 0.00 H new HETATM 0 H3 MAN A 40 -12.344 3.570 0.460 1.00 0.00 H new HETATM 0 H2 MAN A 40 -13.563 5.247 -0.799 1.00 0.00 H new HETATM 0 H1 MAN A 40 -15.875 4.902 0.185 1.00 0.00 H new