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 34 NAG O3 : rot 57:sc= -0.381 USER MOD Set 1.2: A 37 MAN O6 : rot 180:sc= 0.0327 USER MOD Set 2.1: A 2 SER OG : rot 78:sc= 0.703 USER MOD Set 2.2: A 33 NAG O6 : rot 85:sc= 0.127 USER MOD Set 3.1: A 33 NAG O3 : rot 137:sc= 0.883 USER MOD Set 3.2: A 34 NAG O6 : rot -37:sc= 0.0284 USER MOD Set 4.1: A 20 GLN : amide:sc= 0.129 X(o=0.28,f=0) USER MOD Set 4.2: A 22 TYR OH : rot 87:sc= 0.156 USER MOD Set 5.1: A 14 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Set 5.2: A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0479) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -170:sc= 0.501 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0.19 (180deg=0.129) 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 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 60:sc= 0.076 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MAN O2 : rot 155:sc= 0.0346 USER MOD Single : A 35 MAN O4 : rot 26:sc= 0.00182 USER MOD Single : A 36 MAN O2 : rot 153:sc= 0.0194 USER MOD Single : A 36 MAN O4 : rot 24:sc=0.000818 USER MOD Single : A 37 MAN O3 : rot 26:sc= 0.0309 USER MOD Single : A 37 MAN O4 : rot 160:sc= 0 USER MOD Single : A 38 MAN O2 : rot 143:sc= 0.0284 USER MOD Single : A 38 MAN O3 : rot 152:sc= 0.0251 USER MOD Single : A 38 MAN O4 : rot 160:sc=0.000794 USER MOD Single : A 38 MAN O6 : rot -30:sc= 0.015 USER MOD Single : A 39 MAN O2 : rot 151:sc= 0.0215 USER MOD Single : A 39 MAN O3 : rot 180:sc= 0.0207 USER MOD Single : A 39 MAN O4 : rot 160:sc= 0 USER MOD Single : A 39 MAN O6 : rot 180:sc= 0 USER MOD Single : A 40 MAN O2 : rot 153:sc= 0.0231 USER MOD Single : A 40 MAN O3 : rot 151:sc= 0.0181 USER MOD Single : A 40 MAN O4 : rot 160:sc= 0 USER MOD Single : A 40 MAN O6 : rot -31:sc= 0.0223 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.642 8.610 -1.234 1.00 0.00 N ATOM 2 CA CYS A 1 -2.856 7.737 -0.067 1.00 0.00 C ATOM 3 C CYS A 1 -4.248 7.949 0.530 1.00 0.00 C ATOM 4 O CYS A 1 -4.387 8.466 1.638 1.00 0.00 O ATOM 5 CB CYS A 1 -1.747 7.947 0.972 1.00 0.00 C ATOM 6 SG CYS A 1 -1.778 6.864 2.432 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.690 8.446 -1.620 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.353 8.396 -1.963 1.00 0.00 H new ATOM 0 H3 CYS A 1 -2.732 9.605 -0.944 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.806 6.699 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.786 7.819 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.793 8.981 1.314 1.00 0.00 H new ATOM 13 N SER A 2 -5.282 7.520 -0.203 1.00 0.00 N ATOM 14 CA SER A 2 -6.629 7.408 0.338 1.00 0.00 C ATOM 15 C SER A 2 -6.636 6.286 1.378 1.00 0.00 C ATOM 16 O SER A 2 -5.918 5.299 1.216 1.00 0.00 O ATOM 17 CB SER A 2 -7.632 7.151 -0.791 1.00 0.00 C ATOM 18 OG SER A 2 -7.262 6.007 -1.526 1.00 0.00 O ATOM 0 H SER A 2 -5.203 7.244 -1.182 1.00 0.00 H new ATOM 0 HA SER A 2 -6.929 8.338 0.822 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.631 7.017 -0.375 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.676 8.017 -1.451 1.00 0.00 H new ATOM 0 HG SER A 2 -7.514 5.202 -1.027 1.00 0.00 H new ATOM 24 N ASN A 3 -7.394 6.486 2.466 1.00 0.00 N ATOM 25 CA ASN A 3 -7.384 5.673 3.682 1.00 0.00 C ATOM 26 C ASN A 3 -5.963 5.456 4.231 1.00 0.00 C ATOM 27 O ASN A 3 -5.023 6.143 3.831 1.00 0.00 O ATOM 28 CB ASN A 3 -8.218 4.388 3.510 1.00 0.00 C ATOM 29 CG ASN A 3 -7.619 3.372 2.540 1.00 0.00 C ATOM 30 OD1 ASN A 3 -6.726 2.609 2.908 1.00 0.00 O ATOM 31 ND2 ASN A 3 -8.131 3.365 1.302 1.00 0.00 N ATOM 0 H ASN A 3 -8.061 7.256 2.520 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.888 6.235 4.468 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -8.338 3.915 4.484 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.215 4.660 3.162 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.871 4.021 1.052 1.00 0.00 H new ATOM 37 N LEU A 4 -5.812 4.521 5.176 1.00 0.00 N ATOM 38 CA LEU A 4 -4.537 4.193 5.793 1.00 0.00 C ATOM 39 C LEU A 4 -4.521 2.712 6.177 1.00 0.00 C ATOM 40 O LEU A 4 -4.263 2.358 7.327 1.00 0.00 O ATOM 41 CB LEU A 4 -4.235 5.138 6.970 1.00 0.00 C ATOM 42 CG LEU A 4 -5.311 5.183 8.076 1.00 0.00 C ATOM 43 CD1 LEU A 4 -4.641 5.489 9.421 1.00 0.00 C ATOM 44 CD2 LEU A 4 -6.376 6.257 7.812 1.00 0.00 C ATOM 0 H LEU A 4 -6.589 3.966 5.534 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.728 4.348 5.079 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.288 4.839 7.420 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.098 6.146 6.579 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.803 4.211 8.089 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.397 5.522 10.205 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.914 4.710 9.651 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.135 6.453 9.365 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.109 6.248 8.618 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.901 7.237 7.765 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.875 6.050 6.865 1.00 0.00 H new ATOM 56 N SER A 5 -4.795 1.849 5.190 1.00 0.00 N ATOM 57 CA SER A 5 -4.870 0.406 5.355 1.00 0.00 C ATOM 58 C SER A 5 -4.209 -0.265 4.153 1.00 0.00 C ATOM 59 O SER A 5 -3.174 -0.909 4.305 1.00 0.00 O ATOM 60 CB SER A 5 -6.336 -0.007 5.522 1.00 0.00 C ATOM 61 OG SER A 5 -6.445 -1.412 5.604 1.00 0.00 O ATOM 0 H SER A 5 -4.974 2.151 4.232 1.00 0.00 H new ATOM 0 HA SER A 5 -4.336 0.086 6.250 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.749 0.449 6.422 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.922 0.361 4.680 1.00 0.00 H new ATOM 0 HG SER A 5 -7.387 -1.661 5.712 1.00 0.00 H new ATOM 67 N THR A 6 -4.797 -0.099 2.962 1.00 0.00 N ATOM 68 CA THR A 6 -4.233 -0.603 1.717 1.00 0.00 C ATOM 69 C THR A 6 -3.059 0.277 1.277 1.00 0.00 C ATOM 70 O THR A 6 -2.076 -0.243 0.754 1.00 0.00 O ATOM 71 CB THR A 6 -5.330 -0.693 0.650 1.00 0.00 C ATOM 72 OG1 THR A 6 -6.369 -1.528 1.118 1.00 0.00 O ATOM 73 CG2 THR A 6 -4.809 -1.250 -0.679 1.00 0.00 C ATOM 0 H THR A 6 -5.683 0.393 2.841 1.00 0.00 H new ATOM 0 HA THR A 6 -3.840 -1.609 1.867 1.00 0.00 H new ATOM 0 HB THR A 6 -5.692 0.319 0.469 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.993 -1.716 0.386 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.625 -1.293 -1.400 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.021 -0.601 -1.061 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.410 -2.252 -0.522 1.00 0.00 H new ATOM 81 N CYS A 7 -3.141 1.596 1.518 1.00 0.00 N ATOM 82 CA CYS A 7 -2.018 2.508 1.338 1.00 0.00 C ATOM 83 C CYS A 7 -0.831 2.055 2.194 1.00 0.00 C ATOM 84 O CYS A 7 0.277 1.918 1.679 1.00 0.00 O ATOM 85 CB CYS A 7 -2.425 3.947 1.689 1.00 0.00 C ATOM 86 SG CYS A 7 -1.014 5.089 1.777 1.00 0.00 S ATOM 0 H CYS A 7 -3.993 2.053 1.843 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.718 2.490 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.132 4.310 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.945 3.947 2.647 1.00 0.00 H new ATOM 91 N VAL A 8 -1.068 1.826 3.493 1.00 0.00 N ATOM 92 CA VAL A 8 -0.048 1.407 4.447 1.00 0.00 C ATOM 93 C VAL A 8 0.559 0.064 4.034 1.00 0.00 C ATOM 94 O VAL A 8 1.781 -0.067 4.004 1.00 0.00 O ATOM 95 CB VAL A 8 -0.645 1.368 5.866 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.335 0.761 6.880 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.997 2.789 6.326 1.00 0.00 C ATOM 0 H VAL A 8 -1.992 1.930 3.911 1.00 0.00 H new ATOM 0 HA VAL A 8 0.766 2.132 4.450 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.538 0.745 5.823 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.124 0.752 7.869 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.580 -0.259 6.584 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.246 1.359 6.909 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.419 2.752 7.330 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.096 3.403 6.333 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.726 3.223 5.642 1.00 0.00 H new ATOM 107 N LEU A 9 -0.284 -0.919 3.694 1.00 0.00 N ATOM 108 CA LEU A 9 0.145 -2.227 3.218 1.00 0.00 C ATOM 109 C LEU A 9 1.056 -2.083 1.995 1.00 0.00 C ATOM 110 O LEU A 9 2.090 -2.741 1.917 1.00 0.00 O ATOM 111 CB LEU A 9 -1.095 -3.076 2.910 1.00 0.00 C ATOM 112 CG LEU A 9 -0.781 -4.469 2.341 1.00 0.00 C ATOM 113 CD1 LEU A 9 0.042 -5.320 3.315 1.00 0.00 C ATOM 114 CD2 LEU A 9 -2.097 -5.187 2.024 1.00 0.00 C ATOM 0 H LEU A 9 -1.298 -0.820 3.745 1.00 0.00 H new ATOM 0 HA LEU A 9 0.728 -2.730 3.989 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.678 -3.192 3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.722 -2.538 2.199 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.186 -4.336 1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.239 -6.295 2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.987 -4.820 3.526 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.514 -5.451 4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.883 -6.176 1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.686 -5.287 2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.659 -4.609 1.291 1.00 0.00 H new ATOM 126 N GLY A 10 0.685 -1.203 1.057 1.00 0.00 N ATOM 127 CA GLY A 10 1.476 -0.894 -0.122 1.00 0.00 C ATOM 128 C GLY A 10 2.821 -0.251 0.226 1.00 0.00 C ATOM 129 O GLY A 10 3.814 -0.525 -0.444 1.00 0.00 O ATOM 0 H GLY A 10 -0.190 -0.681 1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.650 -1.809 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.912 -0.221 -0.768 1.00 0.00 H new ATOM 133 N LYS A 11 2.849 0.615 1.250 1.00 0.00 N ATOM 134 CA LYS A 11 4.003 1.436 1.586 1.00 0.00 C ATOM 135 C LYS A 11 5.202 0.575 1.996 1.00 0.00 C ATOM 136 O LYS A 11 6.209 0.567 1.292 1.00 0.00 O ATOM 137 CB LYS A 11 3.615 2.456 2.667 1.00 0.00 C ATOM 138 CG LYS A 11 4.712 3.483 2.990 1.00 0.00 C ATOM 139 CD LYS A 11 4.998 4.464 1.840 1.00 0.00 C ATOM 140 CE LYS A 11 6.251 4.127 1.020 1.00 0.00 C ATOM 141 NZ LYS A 11 7.483 4.264 1.815 1.00 0.00 N ATOM 0 H LYS A 11 2.054 0.761 1.872 1.00 0.00 H new ATOM 0 HA LYS A 11 4.317 1.988 0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.720 2.987 2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.355 1.920 3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.419 4.049 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.631 2.953 3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.136 4.485 1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.107 5.467 2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.174 3.107 0.643 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.304 4.785 0.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.310 4.127 1.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.519 5.213 2.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.491 3.548 2.570 1.00 0.00 H new ATOM 155 N LEU A 12 5.105 -0.156 3.116 1.00 0.00 N ATOM 156 CA LEU A 12 6.199 -1.002 3.579 1.00 0.00 C ATOM 157 C LEU A 12 6.462 -2.194 2.650 1.00 0.00 C ATOM 158 O LEU A 12 7.605 -2.637 2.560 1.00 0.00 O ATOM 159 CB LEU A 12 6.090 -1.397 5.064 1.00 0.00 C ATOM 160 CG LEU A 12 4.732 -1.832 5.647 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.961 -0.643 6.235 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.866 -2.675 4.708 1.00 0.00 C ATOM 0 H LEU A 12 4.278 -0.174 3.713 1.00 0.00 H new ATOM 0 HA LEU A 12 7.092 -0.379 3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.793 -2.213 5.235 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.438 -0.548 5.652 1.00 0.00 H new ATOM 0 HG LEU A 12 4.982 -2.511 6.462 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.009 -0.990 6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.547 -0.188 7.033 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.778 0.095 5.454 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.932 -2.932 5.207 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.650 -2.106 3.804 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.399 -3.588 4.443 1.00 0.00 H new ATOM 174 N SER A 13 5.447 -2.687 1.924 1.00 0.00 N ATOM 175 CA SER A 13 5.645 -3.713 0.906 1.00 0.00 C ATOM 176 C SER A 13 6.581 -3.209 -0.197 1.00 0.00 C ATOM 177 O SER A 13 7.479 -3.938 -0.613 1.00 0.00 O ATOM 178 CB SER A 13 4.299 -4.161 0.329 1.00 0.00 C ATOM 179 OG SER A 13 4.491 -5.164 -0.646 1.00 0.00 O ATOM 0 H SER A 13 4.478 -2.385 2.029 1.00 0.00 H new ATOM 0 HA SER A 13 6.117 -4.578 1.372 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.661 -4.539 1.128 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.784 -3.308 -0.114 1.00 0.00 H new ATOM 0 HG SER A 13 3.622 -5.442 -1.005 1.00 0.00 H new ATOM 185 N GLN A 14 6.382 -1.965 -0.654 1.00 0.00 N ATOM 186 CA GLN A 14 7.228 -1.338 -1.659 1.00 0.00 C ATOM 187 C GLN A 14 8.662 -1.201 -1.144 1.00 0.00 C ATOM 188 O GLN A 14 9.593 -1.559 -1.858 1.00 0.00 O ATOM 189 CB GLN A 14 6.644 0.018 -2.078 1.00 0.00 C ATOM 190 CG GLN A 14 7.447 0.638 -3.230 1.00 0.00 C ATOM 191 CD GLN A 14 6.866 1.971 -3.700 1.00 0.00 C ATOM 192 OE1 GLN A 14 5.904 2.481 -3.129 1.00 0.00 O ATOM 193 NE2 GLN A 14 7.460 2.540 -4.752 1.00 0.00 N ATOM 0 H GLN A 14 5.622 -1.367 -0.329 1.00 0.00 H new ATOM 0 HA GLN A 14 7.257 -1.974 -2.544 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.605 -0.109 -2.383 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.645 0.696 -1.225 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.478 0.788 -2.910 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.471 -0.059 -4.068 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.256 2.083 -5.197 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.118 3.431 -5.111 1.00 0.00 H new ATOM 202 N GLU A 15 8.842 -0.700 0.086 1.00 0.00 N ATOM 203 CA GLU A 15 10.158 -0.542 0.697 1.00 0.00 C ATOM 204 C GLU A 15 10.919 -1.870 0.703 1.00 0.00 C ATOM 205 O GLU A 15 12.047 -1.929 0.219 1.00 0.00 O ATOM 206 CB GLU A 15 10.026 0.016 2.119 1.00 0.00 C ATOM 207 CG GLU A 15 9.525 1.464 2.111 1.00 0.00 C ATOM 208 CD GLU A 15 9.288 1.971 3.531 1.00 0.00 C ATOM 209 OE1 GLU A 15 10.299 2.239 4.216 1.00 0.00 O ATOM 210 OE2 GLU A 15 8.101 2.083 3.907 1.00 0.00 O ATOM 0 H GLU A 15 8.073 -0.394 0.682 1.00 0.00 H new ATOM 0 HA GLU A 15 10.729 0.170 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.337 -0.605 2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.992 -0.033 2.621 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.254 2.102 1.611 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.599 1.529 1.539 1.00 0.00 H new ATOM 217 N LEU A 16 10.287 -2.932 1.221 1.00 0.00 N ATOM 218 CA LEU A 16 10.846 -4.278 1.258 1.00 0.00 C ATOM 219 C LEU A 16 11.200 -4.780 -0.145 1.00 0.00 C ATOM 220 O LEU A 16 12.249 -5.395 -0.322 1.00 0.00 O ATOM 221 CB LEU A 16 9.861 -5.234 1.946 1.00 0.00 C ATOM 222 CG LEU A 16 9.709 -4.969 3.454 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.462 -5.694 3.974 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.933 -5.451 4.244 1.00 0.00 C ATOM 0 H LEU A 16 9.356 -2.872 1.632 1.00 0.00 H new ATOM 0 HA LEU A 16 11.771 -4.246 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.885 -5.145 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.197 -6.260 1.796 1.00 0.00 H new ATOM 0 HG LEU A 16 9.616 -3.892 3.596 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.352 -5.508 5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.581 -5.325 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.565 -6.765 3.801 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.786 -5.245 5.304 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.062 -6.523 4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.822 -4.927 3.893 1.00 0.00 H new ATOM 236 N HIS A 17 10.340 -4.516 -1.138 1.00 0.00 N ATOM 237 CA HIS A 17 10.557 -4.920 -2.522 1.00 0.00 C ATOM 238 C HIS A 17 11.747 -4.191 -3.161 1.00 0.00 C ATOM 239 O HIS A 17 12.434 -4.771 -4.000 1.00 0.00 O ATOM 240 CB HIS A 17 9.275 -4.696 -3.332 1.00 0.00 C ATOM 241 CG HIS A 17 9.423 -5.080 -4.780 1.00 0.00 C ATOM 242 ND1 HIS A 17 9.616 -6.391 -5.187 1.00 0.00 N ATOM 243 CD2 HIS A 17 9.468 -4.331 -5.932 1.00 0.00 C ATOM 244 CE1 HIS A 17 9.763 -6.375 -6.523 1.00 0.00 C ATOM 245 NE2 HIS A 17 9.681 -5.147 -7.039 1.00 0.00 N ATOM 0 H HIS A 17 9.466 -4.010 -0.995 1.00 0.00 H new ATOM 0 HA HIS A 17 10.805 -5.981 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.465 -5.275 -2.889 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.989 -3.646 -3.267 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.354 -3.258 -5.972 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.930 -7.262 -7.116 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.757 -4.871 -8.018 1.00 0.00 H new ATOM 253 N LYS A 18 11.988 -2.930 -2.781 1.00 0.00 N ATOM 254 CA LYS A 18 13.089 -2.133 -3.306 1.00 0.00 C ATOM 255 C LYS A 18 14.415 -2.587 -2.693 1.00 0.00 C ATOM 256 O LYS A 18 15.327 -2.957 -3.431 1.00 0.00 O ATOM 257 CB LYS A 18 12.836 -0.639 -3.052 1.00 0.00 C ATOM 258 CG LYS A 18 11.682 -0.071 -3.892 1.00 0.00 C ATOM 259 CD LYS A 18 12.063 0.136 -5.364 1.00 0.00 C ATOM 260 CE LYS A 18 10.933 0.820 -6.141 1.00 0.00 C ATOM 261 NZ LYS A 18 9.722 -0.017 -6.209 1.00 0.00 N ATOM 0 H LYS A 18 11.417 -2.436 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 18 13.151 -2.283 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.616 -0.489 -1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.746 -0.080 -3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.829 -0.748 -3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.363 0.881 -3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.968 0.741 -5.426 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.291 -0.827 -5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.690 1.770 -5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.274 1.047 -7.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.027 0.429 -6.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.970 -0.958 -6.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.313 -0.114 -5.258 1.00 0.00 H new ATOM 275 N LEU A 19 14.530 -2.556 -1.357 1.00 0.00 N ATOM 276 CA LEU A 19 15.767 -2.895 -0.662 1.00 0.00 C ATOM 277 C LEU A 19 16.128 -4.372 -0.844 1.00 0.00 C ATOM 278 O LEU A 19 17.286 -4.666 -1.119 1.00 0.00 O ATOM 279 CB LEU A 19 15.726 -2.429 0.805 1.00 0.00 C ATOM 280 CG LEU A 19 14.733 -3.170 1.718 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.409 -4.320 2.476 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.148 -2.201 2.753 1.00 0.00 C ATOM 0 H LEU A 19 13.765 -2.295 -0.734 1.00 0.00 H new ATOM 0 HA LEU A 19 16.587 -2.343 -1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.725 -2.533 1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.482 -1.367 0.822 1.00 0.00 H new ATOM 0 HG LEU A 19 13.949 -3.575 1.078 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.676 -4.819 3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.818 -5.035 1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.214 -3.924 3.095 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.446 -2.734 3.395 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.953 -1.788 3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.628 -1.392 2.241 1.00 0.00 H new ATOM 294 N GLN A 20 15.135 -5.268 -0.732 1.00 0.00 N ATOM 295 CA GLN A 20 15.175 -6.703 -1.020 1.00 0.00 C ATOM 296 C GLN A 20 16.564 -7.339 -0.870 1.00 0.00 C ATOM 297 O GLN A 20 17.118 -7.873 -1.830 1.00 0.00 O ATOM 298 CB GLN A 20 14.549 -6.935 -2.402 1.00 0.00 C ATOM 299 CG GLN A 20 14.146 -8.393 -2.654 1.00 0.00 C ATOM 300 CD GLN A 20 13.574 -8.571 -4.060 1.00 0.00 C ATOM 301 OE1 GLN A 20 14.157 -9.274 -4.883 1.00 0.00 O ATOM 302 NE2 GLN A 20 12.432 -7.938 -4.338 1.00 0.00 N ATOM 0 H GLN A 20 14.210 -4.980 -0.411 1.00 0.00 H new ATOM 0 HA GLN A 20 14.588 -7.221 -0.262 1.00 0.00 H new ATOM 0 HB2 GLN A 20 13.669 -6.300 -2.505 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.257 -6.624 -3.170 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.014 -9.040 -2.526 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.406 -8.702 -1.915 1.00 0.00 H new ATOM 0 HE21 GLN A 20 11.981 -7.364 -3.626 1.00 0.00 H new ATOM 0 HE22 GLN A 20 12.011 -8.028 -5.263 1.00 0.00 H new ATOM 311 N THR A 21 17.117 -7.275 0.348 1.00 0.00 N ATOM 312 CA THR A 21 18.380 -7.895 0.736 1.00 0.00 C ATOM 313 C THR A 21 19.534 -7.481 -0.195 1.00 0.00 C ATOM 314 O THR A 21 20.296 -8.330 -0.652 1.00 0.00 O ATOM 315 CB THR A 21 18.188 -9.423 0.850 1.00 0.00 C ATOM 316 OG1 THR A 21 16.970 -9.699 1.513 1.00 0.00 O ATOM 317 CG2 THR A 21 19.306 -10.107 1.647 1.00 0.00 C ATOM 0 H THR A 21 16.676 -6.769 1.116 1.00 0.00 H new ATOM 0 HA THR A 21 18.676 -7.530 1.719 1.00 0.00 H new ATOM 0 HB THR A 21 18.197 -9.811 -0.169 1.00 0.00 H new ATOM 0 HG1 THR A 21 16.848 -10.669 1.583 1.00 0.00 H new ATOM 0 HG21 THR A 21 19.116 -11.179 1.693 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.263 -9.928 1.157 1.00 0.00 H new ATOM 0 HG23 THR A 21 19.334 -9.700 2.658 1.00 0.00 H new ATOM 325 N TYR A 22 19.660 -6.173 -0.469 1.00 0.00 N ATOM 326 CA TYR A 22 20.759 -5.591 -1.237 1.00 0.00 C ATOM 327 C TYR A 22 21.700 -4.756 -0.355 1.00 0.00 C ATOM 328 O TYR A 22 22.910 -4.919 -0.501 1.00 0.00 O ATOM 329 CB TYR A 22 20.263 -4.819 -2.472 1.00 0.00 C ATOM 330 CG TYR A 22 19.307 -5.567 -3.389 1.00 0.00 C ATOM 331 CD1 TYR A 22 19.543 -6.911 -3.741 1.00 0.00 C ATOM 332 CD2 TYR A 22 18.198 -4.894 -3.940 1.00 0.00 C ATOM 333 CE1 TYR A 22 18.633 -7.597 -4.563 1.00 0.00 C ATOM 334 CE2 TYR A 22 17.287 -5.580 -4.760 1.00 0.00 C ATOM 335 CZ TYR A 22 17.494 -6.939 -5.057 1.00 0.00 C ATOM 336 OH TYR A 22 16.592 -7.618 -5.824 1.00 0.00 O ATOM 0 H TYR A 22 18.982 -5.479 -0.153 1.00 0.00 H new ATOM 0 HA TYR A 22 21.352 -6.422 -1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 22 19.770 -3.908 -2.132 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.131 -4.513 -3.057 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.426 -7.415 -3.378 1.00 0.00 H new ATOM 0 HD2 TYR A 22 18.048 -3.845 -3.731 1.00 0.00 H new ATOM 0 HE1 TYR A 22 18.809 -8.632 -4.816 1.00 0.00 H new ATOM 0 HE2 TYR A 22 16.428 -5.064 -5.162 1.00 0.00 H new ATOM 0 HH TYR A 22 15.939 -8.064 -5.244 1.00 0.00 H new ATOM 346 N PRO A 23 21.218 -3.890 0.564 1.00 0.00 N ATOM 347 CA PRO A 23 22.083 -3.188 1.508 1.00 0.00 C ATOM 348 C PRO A 23 22.909 -4.184 2.326 1.00 0.00 C ATOM 349 O PRO A 23 24.136 -4.102 2.345 1.00 0.00 O ATOM 350 CB PRO A 23 21.160 -2.344 2.397 1.00 0.00 C ATOM 351 CG PRO A 23 19.917 -2.162 1.531 1.00 0.00 C ATOM 352 CD PRO A 23 19.837 -3.493 0.788 1.00 0.00 C ATOM 0 HA PRO A 23 22.802 -2.549 0.995 1.00 0.00 H new ATOM 0 HB2 PRO A 23 20.928 -2.851 3.334 1.00 0.00 H new ATOM 0 HB3 PRO A 23 21.614 -1.388 2.656 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.027 -1.978 2.132 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.019 -1.320 0.846 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.303 -4.240 1.375 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.301 -3.386 -0.155 1.00 0.00 H new ATOM 360 N ARG A 24 22.220 -5.150 2.945 1.00 0.00 N ATOM 361 CA ARG A 24 22.810 -6.330 3.551 1.00 0.00 C ATOM 362 C ARG A 24 22.657 -7.474 2.553 1.00 0.00 C ATOM 363 O ARG A 24 21.539 -7.912 2.291 1.00 0.00 O ATOM 364 CB ARG A 24 22.095 -6.657 4.868 1.00 0.00 C ATOM 365 CG ARG A 24 22.319 -5.563 5.917 1.00 0.00 C ATOM 366 CD ARG A 24 21.636 -5.946 7.231 1.00 0.00 C ATOM 367 NE ARG A 24 21.838 -4.911 8.250 1.00 0.00 N ATOM 368 CZ ARG A 24 21.355 -4.963 9.503 1.00 0.00 C ATOM 369 NH1 ARG A 24 20.627 -6.011 9.920 1.00 0.00 N ATOM 370 NH2 ARG A 24 21.604 -3.954 10.349 1.00 0.00 N ATOM 0 H ARG A 24 21.204 -5.123 3.036 1.00 0.00 H new ATOM 0 HA ARG A 24 23.863 -6.167 3.781 1.00 0.00 H new ATOM 0 HB2 ARG A 24 21.027 -6.772 4.684 1.00 0.00 H new ATOM 0 HB3 ARG A 24 22.457 -7.610 5.253 1.00 0.00 H new ATOM 0 HG2 ARG A 24 23.387 -5.420 6.082 1.00 0.00 H new ATOM 0 HG3 ARG A 24 21.922 -4.615 5.555 1.00 0.00 H new ATOM 0 HD2 ARG A 24 20.569 -6.091 7.062 1.00 0.00 H new ATOM 0 HD3 ARG A 24 22.034 -6.896 7.588 1.00 0.00 H new ATOM 0 HE ARG A 24 22.386 -4.091 7.988 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.433 -6.783 9.283 1.00 0.00 H new ATOM 0 HH12 ARG A 24 20.268 -6.035 10.874 1.00 0.00 H new ATOM 0 HH21 ARG A 24 22.157 -3.154 10.040 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.241 -3.986 11.302 1.00 0.00 H new ATOM 384 N THR A 25 23.777 -7.950 1.994 1.00 0.00 N ATOM 385 CA THR A 25 23.802 -9.032 1.018 1.00 0.00 C ATOM 386 C THR A 25 23.801 -10.386 1.737 1.00 0.00 C ATOM 387 O THR A 25 24.709 -11.197 1.559 1.00 0.00 O ATOM 388 CB THR A 25 25.013 -8.857 0.085 1.00 0.00 C ATOM 389 OG1 THR A 25 26.212 -8.818 0.832 1.00 0.00 O ATOM 390 CG2 THR A 25 24.896 -7.572 -0.740 1.00 0.00 C ATOM 0 H THR A 25 24.703 -7.584 2.215 1.00 0.00 H new ATOM 0 HA THR A 25 22.906 -9.001 0.398 1.00 0.00 H new ATOM 0 HB THR A 25 25.030 -9.711 -0.592 1.00 0.00 H new ATOM 0 HG1 THR A 25 26.310 -9.652 1.337 1.00 0.00 H new ATOM 0 HG21 THR A 25 25.766 -7.476 -1.389 1.00 0.00 H new ATOM 0 HG22 THR A 25 23.992 -7.611 -1.348 1.00 0.00 H new ATOM 0 HG23 THR A 25 24.846 -6.713 -0.071 1.00 0.00 H new ATOM 398 N ASP A 26 22.763 -10.630 2.549 1.00 0.00 N ATOM 399 CA ASP A 26 22.596 -11.862 3.303 1.00 0.00 C ATOM 400 C ASP A 26 22.155 -12.995 2.374 1.00 0.00 C ATOM 401 O ASP A 26 21.427 -12.766 1.409 1.00 0.00 O ATOM 402 CB ASP A 26 21.574 -11.638 4.425 1.00 0.00 C ATOM 403 CG ASP A 26 21.376 -12.894 5.274 1.00 0.00 C ATOM 404 OD1 ASP A 26 22.254 -13.149 6.126 1.00 0.00 O ATOM 405 OD2 ASP A 26 20.358 -13.583 5.046 1.00 0.00 O ATOM 0 H ASP A 26 22.008 -9.960 2.697 1.00 0.00 H new ATOM 0 HA ASP A 26 23.548 -12.149 3.750 1.00 0.00 H new ATOM 0 HB2 ASP A 26 21.907 -10.818 5.061 1.00 0.00 H new ATOM 0 HB3 ASP A 26 20.620 -11.338 3.992 1.00 0.00 H new ATOM 410 N VAL A 27 22.596 -14.219 2.688 1.00 0.00 N ATOM 411 CA VAL A 27 22.203 -15.436 1.994 1.00 0.00 C ATOM 412 C VAL A 27 22.084 -16.566 3.024 1.00 0.00 C ATOM 413 O VAL A 27 22.722 -17.611 2.910 1.00 0.00 O ATOM 414 CB VAL A 27 23.159 -15.693 0.808 1.00 0.00 C ATOM 415 CG1 VAL A 27 24.628 -15.885 1.216 1.00 0.00 C ATOM 416 CG2 VAL A 27 22.687 -16.850 -0.083 1.00 0.00 C ATOM 0 H VAL A 27 23.252 -14.387 3.451 1.00 0.00 H new ATOM 0 HA VAL A 27 21.219 -15.355 1.532 1.00 0.00 H new ATOM 0 HB VAL A 27 23.121 -14.774 0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 27 25.233 -16.060 0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 27 24.984 -14.990 1.726 1.00 0.00 H new ATOM 0 HG13 VAL A 27 24.711 -16.741 1.885 1.00 0.00 H new ATOM 0 HG21 VAL A 27 23.393 -16.990 -0.902 1.00 0.00 H new ATOM 0 HG22 VAL A 27 22.630 -17.764 0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 27 21.702 -16.618 -0.489 1.00 0.00 H new ATOM 426 N GLY A 28 21.234 -16.345 4.037 1.00 0.00 N ATOM 427 CA GLY A 28 20.906 -17.329 5.056 1.00 0.00 C ATOM 428 C GLY A 28 19.935 -18.351 4.471 1.00 0.00 C ATOM 429 O GLY A 28 18.728 -18.245 4.680 1.00 0.00 O ATOM 0 H GLY A 28 20.750 -15.456 4.166 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.811 -17.827 5.403 1.00 0.00 H new ATOM 0 HA3 GLY A 28 20.460 -16.839 5.922 1.00 0.00 H new ATOM 433 N ALA A 29 20.478 -19.306 3.704 1.00 0.00 N ATOM 434 CA ALA A 29 19.732 -20.223 2.853 1.00 0.00 C ATOM 435 C ALA A 29 18.852 -19.449 1.865 1.00 0.00 C ATOM 436 O ALA A 29 17.685 -19.787 1.670 1.00 0.00 O ATOM 437 CB ALA A 29 18.946 -21.234 3.699 1.00 0.00 C ATOM 0 H ALA A 29 21.485 -19.461 3.663 1.00 0.00 H new ATOM 0 HA ALA A 29 20.433 -20.804 2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.397 -21.909 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 29 19.638 -21.810 4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 29 18.245 -20.703 4.342 1.00 0.00 H new ATOM 443 N GLY A 30 19.422 -18.405 1.245 1.00 0.00 N ATOM 444 CA GLY A 30 18.734 -17.547 0.294 1.00 0.00 C ATOM 445 C GLY A 30 18.799 -18.149 -1.106 1.00 0.00 C ATOM 446 O GLY A 30 19.417 -17.573 -2.001 1.00 0.00 O ATOM 0 H GLY A 30 20.394 -18.136 1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.694 -17.420 0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.189 -16.556 0.293 1.00 0.00 H new ATOM 450 N THR A 31 18.152 -19.308 -1.284 1.00 0.00 N ATOM 451 CA THR A 31 18.087 -20.029 -2.546 1.00 0.00 C ATOM 452 C THR A 31 17.437 -19.176 -3.647 1.00 0.00 C ATOM 453 O THR A 31 18.103 -18.924 -4.651 1.00 0.00 O ATOM 454 CB THR A 31 17.431 -21.405 -2.339 1.00 0.00 C ATOM 455 OG1 THR A 31 18.194 -22.143 -1.406 1.00 0.00 O ATOM 456 CG2 THR A 31 17.352 -22.197 -3.648 1.00 0.00 C ATOM 0 H THR A 31 17.649 -19.776 -0.530 1.00 0.00 H new ATOM 0 HA THR A 31 19.097 -20.225 -2.905 1.00 0.00 H new ATOM 0 HB THR A 31 16.416 -21.244 -1.974 1.00 0.00 H new ATOM 0 HG1 THR A 31 17.781 -23.021 -1.267 1.00 0.00 H new ATOM 0 HG21 THR A 31 16.883 -23.163 -3.461 1.00 0.00 H new ATOM 0 HG22 THR A 31 16.760 -21.641 -4.375 1.00 0.00 H new ATOM 0 HG23 THR A 31 18.357 -22.352 -4.041 1.00 0.00 H new ATOM 464 N PRO A 32 16.189 -18.689 -3.497 1.00 0.00 N ATOM 465 CA PRO A 32 15.599 -17.760 -4.452 1.00 0.00 C ATOM 466 C PRO A 32 16.327 -16.410 -4.435 1.00 0.00 C ATOM 467 O PRO A 32 16.570 -15.829 -5.490 1.00 0.00 O ATOM 468 CB PRO A 32 14.129 -17.620 -4.048 1.00 0.00 C ATOM 469 CG PRO A 32 14.146 -17.909 -2.549 1.00 0.00 C ATOM 470 CD PRO A 32 15.241 -18.968 -2.426 1.00 0.00 C ATOM 0 HA PRO A 32 15.688 -18.127 -5.474 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.747 -16.621 -4.261 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.495 -18.325 -4.586 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.378 -17.017 -1.967 1.00 0.00 H new ATOM 0 HG3 PRO A 32 13.183 -18.279 -2.196 1.00 0.00 H new ATOM 0 HD2 PRO A 32 15.726 -18.916 -1.451 1.00 0.00 H new ATOM 0 HD3 PRO A 32 14.827 -19.971 -2.523 1.00 0.00 H new HETATM 478 N NH2 A 41 16.686 -15.909 -3.248 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -7.669 2.481 0.250 1.00 0.00 C HETATM 483 C2 NAG A 33 -8.642 1.307 0.065 1.00 0.00 C HETATM 484 C3 NAG A 33 -8.303 0.473 -1.170 1.00 0.00 C HETATM 485 C4 NAG A 33 -8.128 1.361 -2.398 1.00 0.00 C HETATM 486 C5 NAG A 33 -7.099 2.450 -2.090 1.00 0.00 C HETATM 487 C6 NAG A 33 -6.829 3.372 -3.281 1.00 0.00 C HETATM 488 C7 NAG A 33 -9.512 0.531 2.242 1.00 0.00 C HETATM 489 C8 NAG A 33 -9.390 -0.511 3.349 1.00 0.00 C HETATM 490 N2 NAG A 33 -8.631 0.446 1.238 1.00 0.00 N HETATM 491 O3 NAG A 33 -9.314 -0.486 -1.395 1.00 0.00 O HETATM 492 O5 NAG A 33 -7.549 3.219 -0.969 1.00 0.00 O HETATM 493 O6 NAG A 33 -8.013 4.015 -3.698 1.00 0.00 O HETATM 494 O7 NAG A 33 -10.389 1.392 2.300 1.00 0.00 O HETATM 0 HO6 NAG A 33 -8.152 4.824 -3.162 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -9.527 -0.518 -2.351 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -7.905 -0.268 1.299 1.00 0.00 H new HETATM 0 H83 NAG A 33 -9.518 -1.508 2.926 1.00 0.00 H new HETATM 0 H82 NAG A 33 -8.406 -0.437 3.812 1.00 0.00 H new HETATM 0 H81 NAG A 33 -10.159 -0.334 4.101 1.00 0.00 H new HETATM 0 H62 NAG A 33 -6.083 4.118 -3.007 1.00 0.00 H new HETATM 0 H61 NAG A 33 -6.414 2.794 -4.107 1.00 0.00 H new HETATM 0 H5 NAG A 33 -6.156 1.953 -1.861 1.00 0.00 H new HETATM 0 H3 NAG A 33 -7.359 -0.041 -0.991 1.00 0.00 H new HETATM 0 H2 NAG A 33 -9.635 1.736 -0.071 1.00 0.00 H new HETATM 508 C1 NAG A 34 -8.544 0.476 -4.620 1.00 0.00 C HETATM 509 C2 NAG A 34 -7.854 -0.245 -5.779 1.00 0.00 C HETATM 510 C3 NAG A 34 -8.822 -0.484 -6.940 1.00 0.00 C HETATM 511 C4 NAG A 34 -10.083 -1.185 -6.426 1.00 0.00 C HETATM 512 C5 NAG A 34 -10.675 -0.413 -5.242 1.00 0.00 C HETATM 513 C6 NAG A 34 -11.910 -1.110 -4.666 1.00 0.00 C HETATM 514 C7 NAG A 34 -6.652 1.722 -6.715 1.00 0.00 C HETATM 515 C8 NAG A 34 -5.285 2.270 -7.112 1.00 0.00 C HETATM 516 N2 NAG A 34 -6.667 0.477 -6.220 1.00 0.00 N HETATM 517 O1 NAG A 34 -7.691 0.569 -3.523 1.00 0.00 O HETATM 518 O3 NAG A 34 -8.188 -1.266 -7.931 1.00 0.00 O HETATM 519 O5 NAG A 34 -9.692 -0.272 -4.210 1.00 0.00 O HETATM 520 O6 NAG A 34 -12.408 -0.388 -3.560 1.00 0.00 O HETATM 521 O7 NAG A 34 -7.657 2.417 -6.852 1.00 0.00 O HETATM 0 HO6 NAG A 34 -11.659 -0.020 -3.046 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.884 -2.110 -7.537 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -5.772 -0.007 -6.145 1.00 0.00 H new HETATM 0 H83 NAG A 34 -4.632 2.285 -6.240 1.00 0.00 H new HETATM 0 H82 NAG A 34 -4.848 1.634 -7.882 1.00 0.00 H new HETATM 0 H81 NAG A 34 -5.397 3.283 -7.498 1.00 0.00 H new HETATM 0 H62 NAG A 34 -12.681 -1.192 -5.433 1.00 0.00 H new HETATM 0 H61 NAG A 34 -11.654 -2.125 -4.361 1.00 0.00 H new HETATM 0 H5 NAG A 34 -10.978 0.567 -5.611 1.00 0.00 H new HETATM 0 H3 NAG A 34 -9.110 0.471 -7.379 1.00 0.00 H new HETATM 0 H2 NAG A 34 -7.530 -1.220 -5.414 1.00 0.00 H new HETATM 0 H1 NAG A 34 -8.824 1.473 -4.960 1.00 0.00 H new HETATM 535 C1 MAN A 35 -10.957 -2.240 -8.485 1.00 0.00 C HETATM 536 C2 MAN A 35 -10.695 -3.643 -7.938 1.00 0.00 C HETATM 537 C3 MAN A 35 -10.689 -4.650 -9.083 1.00 0.00 C HETATM 538 C4 MAN A 35 -11.973 -4.548 -9.904 1.00 0.00 C HETATM 539 C5 MAN A 35 -12.210 -3.095 -10.347 1.00 0.00 C HETATM 540 C6 MAN A 35 -13.544 -2.912 -11.092 1.00 0.00 C HETATM 541 O1 MAN A 35 -11.080 -1.289 -7.471 1.00 0.00 O HETATM 542 O2 MAN A 35 -11.675 -3.988 -6.981 1.00 0.00 O HETATM 543 O4 MAN A 35 -11.874 -5.402 -11.025 1.00 0.00 O HETATM 544 O5 MAN A 35 -12.199 -2.240 -9.194 1.00 0.00 O HETATM 0 HO4 MAN A 35 -11.252 -6.132 -10.826 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -11.753 -4.964 -6.930 1.00 0.00 H new HETATM 0 H5 MAN A 35 -11.408 -2.833 -11.037 1.00 0.00 H new HETATM 0 H4 MAN A 35 -12.822 -4.855 -9.293 1.00 0.00 H new HETATM 0 H2 MAN A 35 -9.720 -3.658 -7.450 1.00 0.00 H new HETATM 0 H1 MAN A 35 -10.109 -1.985 -9.121 1.00 0.00 H new HETATM 554 C1 MAN A 36 -13.319 -0.537 -11.265 1.00 0.00 C HETATM 555 C2 MAN A 36 -14.368 -0.192 -10.200 1.00 0.00 C HETATM 556 C3 MAN A 36 -15.742 -0.009 -10.848 1.00 0.00 C HETATM 557 C4 MAN A 36 -15.652 1.036 -11.959 1.00 0.00 C HETATM 558 C5 MAN A 36 -14.538 0.680 -12.950 1.00 0.00 C HETATM 559 C6 MAN A 36 -14.356 1.757 -14.018 1.00 0.00 C HETATM 560 O1 MAN A 36 -13.563 -1.747 -11.934 1.00 0.00 O HETATM 561 O2 MAN A 36 -13.987 0.990 -9.528 1.00 0.00 O HETATM 562 O4 MAN A 36 -16.892 1.123 -12.628 1.00 0.00 O HETATM 563 O5 MAN A 36 -13.292 0.501 -12.256 1.00 0.00 O HETATM 0 HO4 MAN A 36 -17.607 0.812 -12.034 1.00 0.00 H new HETATM 0 HO2 MAN A 36 -14.785 1.443 -9.185 1.00 0.00 H new HETATM 0 H5 MAN A 36 -14.834 -0.247 -13.441 1.00 0.00 H new HETATM 0 H4 MAN A 36 -15.414 2.002 -11.514 1.00 0.00 H new HETATM 0 H2 MAN A 36 -14.430 -1.010 -9.482 1.00 0.00 H new HETATM 0 H1 MAN A 36 -12.373 -0.634 -10.732 1.00 0.00 H new HETATM 573 C1 MAN A 37 -9.244 -6.555 -8.669 1.00 0.00 C HETATM 574 C2 MAN A 37 -9.294 -8.044 -8.313 1.00 0.00 C HETATM 575 C3 MAN A 37 -9.649 -8.209 -6.836 1.00 0.00 C HETATM 576 C4 MAN A 37 -8.655 -7.440 -5.965 1.00 0.00 C HETATM 577 C5 MAN A 37 -8.585 -5.975 -6.408 1.00 0.00 C HETATM 578 C6 MAN A 37 -7.529 -5.184 -5.632 1.00 0.00 C HETATM 579 O1 MAN A 37 -10.536 -5.990 -8.566 1.00 0.00 O HETATM 580 O3 MAN A 37 -9.647 -9.578 -6.489 1.00 0.00 O HETATM 581 O4 MAN A 37 -9.043 -7.523 -4.610 1.00 0.00 O HETATM 582 O5 MAN A 37 -8.298 -5.899 -7.813 1.00 0.00 O HETATM 583 O6 MAN A 37 -7.502 -3.842 -6.067 1.00 0.00 O HETATM 0 HO6 MAN A 37 -6.823 -3.348 -5.561 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -8.274 -7.324 -4.037 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -9.052 -10.068 -7.094 1.00 0.00 H new HETATM 0 H62 MAN A 37 -7.748 -5.223 -4.565 1.00 0.00 H new HETATM 0 H61 MAN A 37 -6.548 -5.639 -5.773 1.00 0.00 H new HETATM 0 H5 MAN A 37 -9.557 -5.530 -6.198 1.00 0.00 H new HETATM 0 H4 MAN A 37 -7.666 -7.884 -6.079 1.00 0.00 H new HETATM 0 H3 MAN A 37 -10.647 -7.804 -6.665 1.00 0.00 H new HETATM 0 H1 MAN A 37 -8.916 -6.423 -9.700 1.00 0.00 H new HETATM 594 C1 MAN A 38 -13.046 2.348 -15.857 1.00 0.00 C HETATM 595 C2 MAN A 38 -12.314 1.751 -17.059 1.00 0.00 C HETATM 596 C3 MAN A 38 -10.933 1.247 -16.640 1.00 0.00 C HETATM 597 C4 MAN A 38 -10.152 2.358 -15.940 1.00 0.00 C HETATM 598 C5 MAN A 38 -10.971 2.942 -14.783 1.00 0.00 C HETATM 599 C6 MAN A 38 -10.257 4.111 -14.103 1.00 0.00 C HETATM 600 O1 MAN A 38 -13.293 1.369 -14.892 1.00 0.00 O HETATM 601 O2 MAN A 38 -12.191 2.724 -18.075 1.00 0.00 O HETATM 602 O3 MAN A 38 -10.220 0.780 -17.765 1.00 0.00 O HETATM 603 O4 MAN A 38 -8.924 1.849 -15.463 1.00 0.00 O HETATM 604 O5 MAN A 38 -12.252 3.386 -15.262 1.00 0.00 O HETATM 605 O6 MAN A 38 -11.039 4.610 -13.040 1.00 0.00 O HETATM 0 HO6 MAN A 38 -11.988 4.468 -13.237 1.00 0.00 H new HETATM 0 HO4 MAN A 38 -8.300 2.589 -15.311 1.00 0.00 H new HETATM 0 HO3 MAN A 38 -9.258 0.889 -17.611 1.00 0.00 H new HETATM 0 HO2 MAN A 38 -11.325 2.623 -18.522 1.00 0.00 H new HETATM 0 H62 MAN A 38 -9.287 3.785 -13.728 1.00 0.00 H new HETATM 0 H61 MAN A 38 -10.069 4.903 -14.828 1.00 0.00 H new HETATM 0 H5 MAN A 38 -11.097 2.149 -14.046 1.00 0.00 H new HETATM 0 H4 MAN A 38 -9.953 3.156 -16.656 1.00 0.00 H new HETATM 0 H3 MAN A 38 -11.062 0.420 -15.942 1.00 0.00 H new HETATM 0 H2 MAN A 38 -12.889 0.908 -17.442 1.00 0.00 H new HETATM 0 H1 MAN A 38 -13.993 2.756 -16.210 1.00 0.00 H new HETATM 617 C1 MAN A 39 -16.959 -0.411 -8.738 1.00 0.00 C HETATM 618 C2 MAN A 39 -17.318 -1.853 -9.115 1.00 0.00 C HETATM 619 C3 MAN A 39 -18.657 -1.874 -9.851 1.00 0.00 C HETATM 620 C4 MAN A 39 -19.737 -1.209 -8.997 1.00 0.00 C HETATM 621 C5 MAN A 39 -19.294 0.196 -8.562 1.00 0.00 C HETATM 622 C6 MAN A 39 -20.293 0.872 -7.619 1.00 0.00 C HETATM 623 O1 MAN A 39 -16.729 0.405 -9.875 1.00 0.00 O HETATM 624 O2 MAN A 39 -17.390 -2.646 -7.948 1.00 0.00 O HETATM 625 O3 MAN A 39 -19.024 -3.202 -10.159 1.00 0.00 O HETATM 626 O4 MAN A 39 -20.945 -1.137 -9.724 1.00 0.00 O HETATM 627 O5 MAN A 39 -18.008 0.132 -7.927 1.00 0.00 O HETATM 628 O6 MAN A 39 -20.436 0.137 -6.422 1.00 0.00 O HETATM 0 HO6 MAN A 39 -21.078 0.589 -5.835 1.00 0.00 H new HETATM 0 HO4 MAN A 39 -21.694 -1.019 -9.103 1.00 0.00 H new HETATM 0 HO3 MAN A 39 -19.884 -3.203 -10.629 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -18.027 -3.378 -8.088 1.00 0.00 H new HETATM 0 H62 MAN A 39 -19.956 1.883 -7.391 1.00 0.00 H new HETATM 0 H61 MAN A 39 -21.261 0.962 -8.112 1.00 0.00 H new HETATM 0 H5 MAN A 39 -19.241 0.801 -9.467 1.00 0.00 H new HETATM 0 H4 MAN A 39 -19.895 -1.810 -8.102 1.00 0.00 H new HETATM 0 H3 MAN A 39 -18.555 -1.317 -10.782 1.00 0.00 H new HETATM 0 H2 MAN A 39 -16.548 -2.259 -9.771 1.00 0.00 H new HETATM 0 H1 MAN A 39 -16.024 -0.427 -8.178 1.00 0.00 H new HETATM 640 C1 MAN A 40 -7.487 -8.674 -9.885 1.00 0.00 C HETATM 641 C2 MAN A 40 -8.483 -9.186 -10.930 1.00 0.00 C HETATM 642 C3 MAN A 40 -8.793 -10.659 -10.664 1.00 0.00 C HETATM 643 C4 MAN A 40 -7.499 -11.476 -10.639 1.00 0.00 C HETATM 644 C5 MAN A 40 -6.488 -10.865 -9.657 1.00 0.00 C HETATM 645 C6 MAN A 40 -5.135 -11.578 -9.698 1.00 0.00 C HETATM 646 O1 MAN A 40 -8.020 -8.683 -8.570 1.00 0.00 O HETATM 647 O2 MAN A 40 -7.939 -9.029 -12.224 1.00 0.00 O HETATM 648 O3 MAN A 40 -9.668 -11.159 -11.652 1.00 0.00 O HETATM 649 O4 MAN A 40 -7.786 -12.811 -10.279 1.00 0.00 O HETATM 650 O5 MAN A 40 -6.299 -9.472 -9.951 1.00 0.00 O HETATM 651 O6 MAN A 40 -4.236 -10.976 -8.793 1.00 0.00 O HETATM 0 HO6 MAN A 40 -4.440 -10.021 -8.716 1.00 0.00 H new HETATM 0 HO4 MAN A 40 -7.051 -13.392 -10.566 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -9.514 -12.120 -11.770 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -8.325 -9.700 -12.825 1.00 0.00 H new HETATM 0 H62 MAN A 40 -5.264 -12.631 -9.447 1.00 0.00 H new HETATM 0 H61 MAN A 40 -4.726 -11.539 -10.708 1.00 0.00 H new HETATM 0 H5 MAN A 40 -6.900 -10.987 -8.655 1.00 0.00 H new HETATM 0 H4 MAN A 40 -7.056 -11.460 -11.635 1.00 0.00 H new HETATM 0 H3 MAN A 40 -9.278 -10.745 -9.692 1.00 0.00 H new HETATM 0 H2 MAN A 40 -9.407 -8.611 -10.864 1.00 0.00 H new HETATM 0 H1 MAN A 40 -7.259 -7.633 -10.115 1.00 0.00 H new