USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=32 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 O6 : rot 170:sc= 0.352 USER MOD Set 1.2: A 38 MAN O2 : rot 157:sc= 0.356 USER MOD Set 2.1: A 34 NAG O6 : rot 180:sc= 0 USER MOD Set 2.2: A 35 MAN O2 : rot 30:sc= -0.391 USER MOD Set 3.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 17 HIS : no HD1:sc=-0.00632 X(o=-0.0063,f=-0.065) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 170:sc= 0 USER MOD Single : A 6 THR OG1 : rot -160:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 145:sc= 0.642 (180deg=-0.32) USER MOD Single : A 14 GLN : amide:sc= 0.0812 X(o=0.081,f=-0.052) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.144 K(o=-0.14,f=-0.65) USER MOD Single : A 21 THR OG1 : rot 81:sc= 0.798 USER MOD Single : A 22 TYR OH : rot 21:sc= 0.47 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0214 USER MOD Single : A 31 THR OG1 : rot -152:sc= 0.296 USER MOD Single : A 33 NAG O3 : rot 128:sc= 0.764 USER MOD Single : A 33 NAG O6 : rot 29:sc= 0.261 USER MOD Single : A 34 NAG O3 : rot -160:sc= -0.0136 USER MOD Single : A 35 MAN O4 : rot -161:sc= 0.437 USER MOD Single : A 36 MAN O2 : rot 31:sc= -0.413 USER MOD Single : A 36 MAN O4 : rot 160:sc= -0.028 USER MOD Single : A 37 MAN O3 : rot 28:sc= 0.0262 USER MOD Single : A 37 MAN O4 : rot 27:sc=0.000825 USER MOD Single : A 38 MAN O3 : rot 151:sc= 0.00104 USER MOD Single : A 38 MAN O4 : rot 160:sc= 0.00083 USER MOD Single : A 38 MAN O6 : rot 180:sc= 0 USER MOD Single : A 39 MAN O2 : rot 150:sc= 0.0295 USER MOD Single : A 39 MAN O3 : rot 180:sc= 0.0379 USER MOD Single : A 39 MAN O4 : rot 160:sc= 0 USER MOD Single : A 39 MAN O6 : rot 25:sc= 0.00108 USER MOD Single : A 40 MAN O2 : rot 150:sc= 0.0208 USER MOD Single : A 40 MAN O3 : rot 180:sc= 0.0307 USER MOD Single : A 40 MAN O4 : rot 160:sc= 0 USER MOD Single : A 40 MAN O6 : rot 30:sc= 0.00189 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.542 9.349 -0.290 1.00 0.00 N ATOM 2 CA CYS A 1 -4.166 8.086 0.140 1.00 0.00 C ATOM 3 C CYS A 1 -5.226 8.316 1.215 1.00 0.00 C ATOM 4 O CYS A 1 -4.899 8.657 2.350 1.00 0.00 O ATOM 5 CB CYS A 1 -3.115 7.085 0.625 1.00 0.00 C ATOM 6 SG CYS A 1 -2.183 6.303 -0.715 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.828 9.152 -1.020 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.270 9.981 -0.679 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.086 9.806 0.525 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.664 7.662 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.419 7.596 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.608 6.311 1.213 1.00 0.00 H new ATOM 13 N SER A 2 -6.494 8.087 0.853 1.00 0.00 N ATOM 14 CA SER A 2 -7.614 8.047 1.782 1.00 0.00 C ATOM 15 C SER A 2 -7.526 6.809 2.681 1.00 0.00 C ATOM 16 O SER A 2 -7.913 6.873 3.847 1.00 0.00 O ATOM 17 CB SER A 2 -8.929 8.061 0.994 1.00 0.00 C ATOM 18 OG SER A 2 -9.001 6.951 0.122 1.00 0.00 O ATOM 0 H SER A 2 -6.769 7.922 -0.115 1.00 0.00 H new ATOM 0 HA SER A 2 -7.579 8.926 2.426 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.772 8.043 1.684 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.006 8.985 0.421 1.00 0.00 H new ATOM 0 HG SER A 2 -9.848 6.976 -0.371 1.00 0.00 H new ATOM 24 N ASN A 3 -7.019 5.695 2.133 1.00 0.00 N ATOM 25 CA ASN A 3 -6.867 4.422 2.819 1.00 0.00 C ATOM 26 C ASN A 3 -6.056 4.563 4.107 1.00 0.00 C ATOM 27 O ASN A 3 -6.603 4.401 5.196 1.00 0.00 O ATOM 28 CB ASN A 3 -6.172 3.419 1.888 1.00 0.00 C ATOM 29 CG ASN A 3 -7.051 2.948 0.739 1.00 0.00 C ATOM 30 OD1 ASN A 3 -6.791 3.273 -0.418 1.00 0.00 O ATOM 31 ND2 ASN A 3 -8.053 2.129 1.076 1.00 0.00 N ATOM 0 H ASN A 3 -6.695 5.664 1.166 1.00 0.00 H new ATOM 0 HA ASN A 3 -7.862 4.066 3.086 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.271 3.877 1.481 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.855 2.554 2.471 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -8.216 1.899 2.056 1.00 0.00 H new ATOM 37 N LEU A 4 -4.744 4.804 3.965 1.00 0.00 N ATOM 38 CA LEU A 4 -3.759 4.668 5.032 1.00 0.00 C ATOM 39 C LEU A 4 -3.877 3.284 5.687 1.00 0.00 C ATOM 40 O LEU A 4 -3.832 3.161 6.910 1.00 0.00 O ATOM 41 CB LEU A 4 -3.881 5.820 6.045 1.00 0.00 C ATOM 42 CG LEU A 4 -3.888 7.217 5.399 1.00 0.00 C ATOM 43 CD1 LEU A 4 -4.015 8.279 6.496 1.00 0.00 C ATOM 44 CD2 LEU A 4 -2.618 7.481 4.581 1.00 0.00 C ATOM 0 H LEU A 4 -4.335 5.106 3.081 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.758 4.739 4.607 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.798 5.691 6.619 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.052 5.760 6.751 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.737 7.265 4.717 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.020 9.271 6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.944 8.126 7.045 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.171 8.197 7.181 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.667 8.478 4.144 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.746 7.412 5.231 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.537 6.740 3.786 1.00 0.00 H new ATOM 56 N SER A 5 -4.057 2.251 4.854 1.00 0.00 N ATOM 57 CA SER A 5 -4.319 0.881 5.266 1.00 0.00 C ATOM 58 C SER A 5 -3.933 -0.034 4.104 1.00 0.00 C ATOM 59 O SER A 5 -2.892 -0.684 4.147 1.00 0.00 O ATOM 60 CB SER A 5 -5.790 0.731 5.679 1.00 0.00 C ATOM 61 OG SER A 5 -6.067 -0.608 6.028 1.00 0.00 O ATOM 0 H SER A 5 -4.021 2.358 3.840 1.00 0.00 H new ATOM 0 HA SER A 5 -3.727 0.604 6.138 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.006 1.386 6.523 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.438 1.042 4.860 1.00 0.00 H new ATOM 0 HG SER A 5 -6.954 -0.662 6.440 1.00 0.00 H new ATOM 67 N THR A 6 -4.745 -0.041 3.041 1.00 0.00 N ATOM 68 CA THR A 6 -4.407 -0.662 1.768 1.00 0.00 C ATOM 69 C THR A 6 -3.158 0.015 1.196 1.00 0.00 C ATOM 70 O THR A 6 -2.219 -0.663 0.780 1.00 0.00 O ATOM 71 CB THR A 6 -5.613 -0.529 0.827 1.00 0.00 C ATOM 72 OG1 THR A 6 -6.727 -1.169 1.408 1.00 0.00 O ATOM 73 CG2 THR A 6 -5.383 -1.137 -0.556 1.00 0.00 C ATOM 0 H THR A 6 -5.668 0.393 3.047 1.00 0.00 H new ATOM 0 HA THR A 6 -4.183 -1.721 1.892 1.00 0.00 H new ATOM 0 HB THR A 6 -5.779 0.540 0.690 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.388 -1.369 0.713 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.277 -1.005 -1.165 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.540 -0.640 -1.037 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.167 -2.201 -0.455 1.00 0.00 H new ATOM 81 N CYS A 7 -3.149 1.355 1.204 1.00 0.00 N ATOM 82 CA CYS A 7 -2.048 2.168 0.720 1.00 0.00 C ATOM 83 C CYS A 7 -0.784 1.967 1.558 1.00 0.00 C ATOM 84 O CYS A 7 0.270 1.698 0.987 1.00 0.00 O ATOM 85 CB CYS A 7 -2.475 3.638 0.684 1.00 0.00 C ATOM 86 SG CYS A 7 -1.169 4.809 0.226 1.00 0.00 S ATOM 0 H CYS A 7 -3.930 1.907 1.558 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.799 1.851 -0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.299 3.743 -0.021 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.859 3.913 1.666 1.00 0.00 H new ATOM 91 N VAL A 8 -0.869 2.107 2.890 1.00 0.00 N ATOM 92 CA VAL A 8 0.310 2.049 3.752 1.00 0.00 C ATOM 93 C VAL A 8 0.995 0.680 3.675 1.00 0.00 C ATOM 94 O VAL A 8 2.218 0.621 3.577 1.00 0.00 O ATOM 95 CB VAL A 8 -0.018 2.495 5.190 1.00 0.00 C ATOM 96 CG1 VAL A 8 -0.708 1.410 6.020 1.00 0.00 C ATOM 97 CG2 VAL A 8 1.256 2.939 5.920 1.00 0.00 C ATOM 0 H VAL A 8 -1.745 2.261 3.389 1.00 0.00 H new ATOM 0 HA VAL A 8 1.039 2.768 3.378 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.714 3.328 5.090 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.910 1.791 7.021 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.647 1.129 5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.059 0.537 6.088 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.005 3.250 6.934 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.961 2.108 5.960 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.709 3.774 5.386 1.00 0.00 H new ATOM 107 N LEU A 9 0.213 -0.411 3.669 1.00 0.00 N ATOM 108 CA LEU A 9 0.726 -1.761 3.467 1.00 0.00 C ATOM 109 C LEU A 9 1.380 -1.898 2.090 1.00 0.00 C ATOM 110 O LEU A 9 2.405 -2.564 1.973 1.00 0.00 O ATOM 111 CB LEU A 9 -0.395 -2.795 3.642 1.00 0.00 C ATOM 112 CG LEU A 9 -0.889 -2.930 5.095 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.155 -3.796 5.116 1.00 0.00 C ATOM 114 CD2 LEU A 9 0.163 -3.575 6.008 1.00 0.00 C ATOM 0 H LEU A 9 -0.797 -0.373 3.805 1.00 0.00 H new ATOM 0 HA LEU A 9 1.489 -1.951 4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.236 -2.518 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.040 -3.766 3.296 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.091 -1.926 5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.510 -3.896 6.142 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.928 -3.325 4.508 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.927 -4.783 4.713 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.231 -3.649 7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.403 -4.572 5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.065 -2.963 6.013 1.00 0.00 H new ATOM 126 N GLY A 10 0.810 -1.257 1.062 1.00 0.00 N ATOM 127 CA GLY A 10 1.378 -1.214 -0.277 1.00 0.00 C ATOM 128 C GLY A 10 2.770 -0.577 -0.287 1.00 0.00 C ATOM 129 O GLY A 10 3.689 -1.117 -0.899 1.00 0.00 O ATOM 0 H GLY A 10 -0.071 -0.749 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.439 -2.226 -0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.716 -0.650 -0.934 1.00 0.00 H new ATOM 133 N LYS A 11 2.923 0.568 0.389 1.00 0.00 N ATOM 134 CA LYS A 11 4.173 1.316 0.462 1.00 0.00 C ATOM 135 C LYS A 11 5.231 0.570 1.282 1.00 0.00 C ATOM 136 O LYS A 11 6.402 0.577 0.909 1.00 0.00 O ATOM 137 CB LYS A 11 3.907 2.714 1.034 1.00 0.00 C ATOM 138 CG LYS A 11 3.077 3.562 0.059 1.00 0.00 C ATOM 139 CD LYS A 11 2.916 5.028 0.485 1.00 0.00 C ATOM 140 CE LYS A 11 2.094 5.234 1.765 1.00 0.00 C ATOM 141 NZ LYS A 11 2.897 5.100 2.992 1.00 0.00 N ATOM 0 H LYS A 11 2.162 1.005 0.910 1.00 0.00 H new ATOM 0 HA LYS A 11 4.573 1.420 -0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.380 2.627 1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.854 3.213 1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.546 3.530 -0.924 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.089 3.114 -0.045 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.906 5.461 0.630 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.443 5.579 -0.328 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.638 6.224 1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.281 4.509 1.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.548 5.767 3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.818 4.128 3.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.893 5.310 2.780 1.00 0.00 H new ATOM 155 N LEU A 12 4.827 -0.085 2.380 1.00 0.00 N ATOM 156 CA LEU A 12 5.703 -0.930 3.186 1.00 0.00 C ATOM 157 C LEU A 12 6.187 -2.132 2.374 1.00 0.00 C ATOM 158 O LEU A 12 7.364 -2.480 2.431 1.00 0.00 O ATOM 159 CB LEU A 12 4.966 -1.397 4.451 1.00 0.00 C ATOM 160 CG LEU A 12 4.760 -0.264 5.470 1.00 0.00 C ATOM 161 CD1 LEU A 12 3.648 -0.641 6.455 1.00 0.00 C ATOM 162 CD2 LEU A 12 6.042 0.016 6.265 1.00 0.00 C ATOM 0 H LEU A 12 3.871 -0.039 2.733 1.00 0.00 H new ATOM 0 HA LEU A 12 6.574 -0.346 3.483 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.996 -1.809 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.531 -2.203 4.919 1.00 0.00 H new ATOM 0 HG LEU A 12 4.487 0.632 4.912 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.509 0.167 7.173 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.719 -0.806 5.909 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.924 -1.553 6.984 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.861 0.822 6.976 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.339 -0.883 6.804 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.838 0.308 5.580 1.00 0.00 H new ATOM 174 N SER A 13 5.286 -2.759 1.611 1.00 0.00 N ATOM 175 CA SER A 13 5.616 -3.882 0.746 1.00 0.00 C ATOM 176 C SER A 13 6.614 -3.457 -0.336 1.00 0.00 C ATOM 177 O SER A 13 7.583 -4.169 -0.585 1.00 0.00 O ATOM 178 CB SER A 13 4.336 -4.469 0.143 1.00 0.00 C ATOM 179 OG SER A 13 4.628 -5.663 -0.548 1.00 0.00 O ATOM 0 H SER A 13 4.301 -2.495 1.580 1.00 0.00 H new ATOM 0 HA SER A 13 6.097 -4.661 1.338 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.610 -4.665 0.932 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.881 -3.748 -0.537 1.00 0.00 H new ATOM 0 HG SER A 13 3.803 -6.031 -0.929 1.00 0.00 H new ATOM 185 N GLN A 14 6.388 -2.293 -0.960 1.00 0.00 N ATOM 186 CA GLN A 14 7.256 -1.743 -1.993 1.00 0.00 C ATOM 187 C GLN A 14 8.652 -1.437 -1.439 1.00 0.00 C ATOM 188 O GLN A 14 9.651 -1.767 -2.075 1.00 0.00 O ATOM 189 CB GLN A 14 6.598 -0.494 -2.597 1.00 0.00 C ATOM 190 CG GLN A 14 7.410 0.136 -3.736 1.00 0.00 C ATOM 191 CD GLN A 14 7.553 -0.797 -4.939 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.747 -0.743 -5.866 1.00 0.00 O ATOM 193 NE2 GLN A 14 8.584 -1.646 -4.935 1.00 0.00 N ATOM 0 H GLN A 14 5.582 -1.703 -0.753 1.00 0.00 H new ATOM 0 HA GLN A 14 7.388 -2.484 -2.782 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.609 -0.759 -2.970 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.454 0.247 -1.811 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.928 1.061 -4.053 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.401 0.403 -3.367 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.231 -1.659 -4.146 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.725 -2.281 -5.721 1.00 0.00 H new ATOM 202 N GLU A 15 8.716 -0.821 -0.251 1.00 0.00 N ATOM 203 CA GLU A 15 9.952 -0.549 0.470 1.00 0.00 C ATOM 204 C GLU A 15 10.753 -1.841 0.655 1.00 0.00 C ATOM 205 O GLU A 15 11.936 -1.882 0.319 1.00 0.00 O ATOM 206 CB GLU A 15 9.610 0.114 1.812 1.00 0.00 C ATOM 207 CG GLU A 15 10.836 0.308 2.713 1.00 0.00 C ATOM 208 CD GLU A 15 10.497 0.998 4.034 1.00 0.00 C ATOM 209 OE1 GLU A 15 9.294 1.070 4.366 1.00 0.00 O ATOM 210 OE2 GLU A 15 11.459 1.440 4.700 1.00 0.00 O ATOM 0 H GLU A 15 7.885 -0.493 0.242 1.00 0.00 H new ATOM 0 HA GLU A 15 10.579 0.135 -0.102 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.146 1.083 1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.874 -0.496 2.335 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.286 -0.663 2.920 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.582 0.898 2.181 1.00 0.00 H new ATOM 217 N LEU A 16 10.099 -2.893 1.169 1.00 0.00 N ATOM 218 CA LEU A 16 10.707 -4.198 1.388 1.00 0.00 C ATOM 219 C LEU A 16 11.241 -4.795 0.082 1.00 0.00 C ATOM 220 O LEU A 16 12.356 -5.308 0.073 1.00 0.00 O ATOM 221 CB LEU A 16 9.711 -5.148 2.069 1.00 0.00 C ATOM 222 CG LEU A 16 9.446 -4.784 3.541 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.175 -5.493 4.023 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.615 -5.194 4.448 1.00 0.00 C ATOM 0 H LEU A 16 9.118 -2.852 1.446 1.00 0.00 H new ATOM 0 HA LEU A 16 11.560 -4.065 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.769 -5.132 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.094 -6.167 2.015 1.00 0.00 H new ATOM 0 HG LEU A 16 9.329 -3.702 3.598 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.988 -5.235 5.065 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.329 -5.177 3.413 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.304 -6.572 3.934 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.389 -4.920 5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.765 -6.272 4.384 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.522 -4.682 4.127 1.00 0.00 H new ATOM 236 N HIS A 17 10.476 -4.715 -1.017 1.00 0.00 N ATOM 237 CA HIS A 17 10.915 -5.214 -2.317 1.00 0.00 C ATOM 238 C HIS A 17 12.243 -4.572 -2.723 1.00 0.00 C ATOM 239 O HIS A 17 13.188 -5.280 -3.059 1.00 0.00 O ATOM 240 CB HIS A 17 9.860 -4.950 -3.400 1.00 0.00 C ATOM 241 CG HIS A 17 8.515 -5.580 -3.154 1.00 0.00 C ATOM 242 ND1 HIS A 17 7.362 -5.102 -3.757 1.00 0.00 N ATOM 243 CD2 HIS A 17 8.109 -6.652 -2.394 1.00 0.00 C ATOM 244 CE1 HIS A 17 6.346 -5.879 -3.350 1.00 0.00 C ATOM 245 NE2 HIS A 17 6.735 -6.841 -2.509 1.00 0.00 N ATOM 0 H HIS A 17 9.542 -4.304 -1.024 1.00 0.00 H new ATOM 0 HA HIS A 17 11.054 -6.291 -2.224 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.726 -3.873 -3.499 1.00 0.00 H new ATOM 0 HB3 HIS A 17 10.244 -5.312 -4.354 1.00 0.00 H new ATOM 0 HD2 HIS A 17 8.765 -7.262 -1.792 1.00 0.00 H new ATOM 0 HE1 HIS A 17 5.323 -5.741 -3.668 1.00 0.00 H new ATOM 0 HE2 HIS A 17 6.158 -7.550 -2.056 1.00 0.00 H new ATOM 253 N LYS A 18 12.306 -3.236 -2.682 1.00 0.00 N ATOM 254 CA LYS A 18 13.460 -2.459 -3.109 1.00 0.00 C ATOM 255 C LYS A 18 14.722 -2.829 -2.326 1.00 0.00 C ATOM 256 O LYS A 18 15.726 -3.193 -2.937 1.00 0.00 O ATOM 257 CB LYS A 18 13.140 -0.965 -2.990 1.00 0.00 C ATOM 258 CG LYS A 18 12.182 -0.529 -4.105 1.00 0.00 C ATOM 259 CD LYS A 18 11.799 0.942 -3.930 1.00 0.00 C ATOM 260 CE LYS A 18 10.964 1.439 -5.112 1.00 0.00 C ATOM 261 NZ LYS A 18 10.553 2.838 -4.916 1.00 0.00 N ATOM 0 H LYS A 18 11.536 -2.659 -2.343 1.00 0.00 H new ATOM 0 HA LYS A 18 13.670 -2.694 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.693 -0.760 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.061 -0.384 -3.046 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.653 -0.676 -5.077 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.286 -1.150 -4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.236 1.067 -3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.701 1.547 -3.838 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.542 1.351 -6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.082 0.810 -5.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.988 3.151 -5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.983 2.914 -4.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.397 3.439 -4.829 1.00 0.00 H new ATOM 275 N LEU A 19 14.678 -2.740 -0.988 1.00 0.00 N ATOM 276 CA LEU A 19 15.843 -2.986 -0.141 1.00 0.00 C ATOM 277 C LEU A 19 16.314 -4.446 -0.165 1.00 0.00 C ATOM 278 O LEU A 19 17.486 -4.704 0.105 1.00 0.00 O ATOM 279 CB LEU A 19 15.616 -2.444 1.279 1.00 0.00 C ATOM 280 CG LEU A 19 14.527 -3.163 2.094 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.080 -4.347 2.899 1.00 0.00 C ATOM 282 CD2 LEU A 19 13.897 -2.170 3.077 1.00 0.00 C ATOM 0 H LEU A 19 13.834 -2.496 -0.469 1.00 0.00 H new ATOM 0 HA LEU A 19 16.674 -2.425 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.556 -2.505 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.356 -1.388 1.209 1.00 0.00 H new ATOM 0 HG LEU A 19 13.794 -3.547 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.270 -4.819 3.455 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.524 -5.074 2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 19 15.839 -3.991 3.595 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.124 -2.674 3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.665 -1.787 3.749 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.454 -1.342 2.524 1.00 0.00 H new ATOM 294 N GLN A 20 15.427 -5.397 -0.497 1.00 0.00 N ATOM 295 CA GLN A 20 15.787 -6.803 -0.649 1.00 0.00 C ATOM 296 C GLN A 20 16.463 -7.042 -2.001 1.00 0.00 C ATOM 297 O GLN A 20 17.521 -7.668 -2.049 1.00 0.00 O ATOM 298 CB GLN A 20 14.547 -7.695 -0.492 1.00 0.00 C ATOM 299 CG GLN A 20 14.070 -7.781 0.966 1.00 0.00 C ATOM 300 CD GLN A 20 15.065 -8.512 1.864 1.00 0.00 C ATOM 301 OE1 GLN A 20 15.697 -7.899 2.723 1.00 0.00 O ATOM 302 NE2 GLN A 20 15.204 -9.827 1.672 1.00 0.00 N ATOM 0 H GLN A 20 14.440 -5.205 -0.667 1.00 0.00 H new ATOM 0 HA GLN A 20 16.497 -7.065 0.136 1.00 0.00 H new ATOM 0 HB2 GLN A 20 13.741 -7.305 -1.113 1.00 0.00 H new ATOM 0 HB3 GLN A 20 14.774 -8.697 -0.857 1.00 0.00 H new ATOM 0 HG2 GLN A 20 13.908 -6.775 1.352 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.109 -8.294 1.001 1.00 0.00 H new ATOM 0 HE21 GLN A 20 14.660 -10.297 0.948 1.00 0.00 H new ATOM 0 HE22 GLN A 20 15.854 -10.361 2.249 1.00 0.00 H new ATOM 311 N THR A 21 15.856 -6.552 -3.091 1.00 0.00 N ATOM 312 CA THR A 21 16.357 -6.716 -4.452 1.00 0.00 C ATOM 313 C THR A 21 17.769 -6.141 -4.584 1.00 0.00 C ATOM 314 O THR A 21 18.665 -6.827 -5.073 1.00 0.00 O ATOM 315 CB THR A 21 15.384 -6.063 -5.447 1.00 0.00 C ATOM 316 OG1 THR A 21 14.123 -6.694 -5.352 1.00 0.00 O ATOM 317 CG2 THR A 21 15.874 -6.190 -6.894 1.00 0.00 C ATOM 0 H THR A 21 14.986 -6.021 -3.044 1.00 0.00 H new ATOM 0 HA THR A 21 16.419 -7.779 -4.684 1.00 0.00 H new ATOM 0 HB THR A 21 15.317 -5.005 -5.193 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.631 -6.327 -4.588 1.00 0.00 H new ATOM 0 HG21 THR A 21 15.157 -5.715 -7.564 1.00 0.00 H new ATOM 0 HG22 THR A 21 16.843 -5.701 -6.994 1.00 0.00 H new ATOM 0 HG23 THR A 21 15.971 -7.244 -7.154 1.00 0.00 H new ATOM 325 N TYR A 22 17.956 -4.894 -4.136 1.00 0.00 N ATOM 326 CA TYR A 22 19.231 -4.197 -4.108 1.00 0.00 C ATOM 327 C TYR A 22 19.472 -3.683 -2.684 1.00 0.00 C ATOM 328 O TYR A 22 18.528 -3.203 -2.063 1.00 0.00 O ATOM 329 CB TYR A 22 19.218 -3.052 -5.130 1.00 0.00 C ATOM 330 CG TYR A 22 17.998 -2.146 -5.098 1.00 0.00 C ATOM 331 CD1 TYR A 22 17.915 -1.099 -4.163 1.00 0.00 C ATOM 332 CD2 TYR A 22 16.985 -2.294 -6.065 1.00 0.00 C ATOM 333 CE1 TYR A 22 16.868 -0.166 -4.235 1.00 0.00 C ATOM 334 CE2 TYR A 22 15.938 -1.359 -6.139 1.00 0.00 C ATOM 335 CZ TYR A 22 15.906 -0.268 -5.253 1.00 0.00 C ATOM 336 OH TYR A 22 14.951 0.696 -5.393 1.00 0.00 O ATOM 0 H TYR A 22 17.190 -4.328 -3.771 1.00 0.00 H new ATOM 0 HA TYR A 22 20.045 -4.869 -4.380 1.00 0.00 H new ATOM 0 HB2 TYR A 22 20.105 -2.439 -4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 22 19.301 -3.481 -6.128 1.00 0.00 H new ATOM 0 HD1 TYR A 22 18.660 -1.012 -3.386 1.00 0.00 H new ATOM 0 HD2 TYR A 22 17.013 -3.128 -6.751 1.00 0.00 H new ATOM 0 HE1 TYR A 22 16.803 0.630 -3.508 1.00 0.00 H new ATOM 0 HE2 TYR A 22 15.158 -1.479 -6.877 1.00 0.00 H new ATOM 0 HH TYR A 22 15.256 1.523 -4.965 1.00 0.00 H new ATOM 346 N PRO A 23 20.705 -3.764 -2.152 1.00 0.00 N ATOM 347 CA PRO A 23 21.079 -3.210 -0.856 1.00 0.00 C ATOM 348 C PRO A 23 20.585 -1.774 -0.652 1.00 0.00 C ATOM 349 O PRO A 23 19.809 -1.518 0.267 1.00 0.00 O ATOM 350 CB PRO A 23 22.607 -3.307 -0.788 1.00 0.00 C ATOM 351 CG PRO A 23 22.909 -4.521 -1.662 1.00 0.00 C ATOM 352 CD PRO A 23 21.838 -4.448 -2.750 1.00 0.00 C ATOM 0 HA PRO A 23 20.605 -3.770 -0.050 1.00 0.00 H new ATOM 0 HB2 PRO A 23 23.087 -2.405 -1.169 1.00 0.00 H new ATOM 0 HB3 PRO A 23 22.958 -3.447 0.234 1.00 0.00 H new ATOM 0 HG2 PRO A 23 23.913 -4.474 -2.083 1.00 0.00 H new ATOM 0 HG3 PRO A 23 22.844 -5.450 -1.096 1.00 0.00 H new ATOM 0 HD2 PRO A 23 22.204 -3.907 -3.622 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.557 -5.445 -3.089 1.00 0.00 H new ATOM 360 N ARG A 24 21.024 -0.850 -1.518 1.00 0.00 N ATOM 361 CA ARG A 24 20.646 0.553 -1.472 1.00 0.00 C ATOM 362 C ARG A 24 20.920 1.187 -2.836 1.00 0.00 C ATOM 363 O ARG A 24 22.068 1.481 -3.168 1.00 0.00 O ATOM 364 CB ARG A 24 21.405 1.272 -0.347 1.00 0.00 C ATOM 365 CG ARG A 24 20.933 2.727 -0.207 1.00 0.00 C ATOM 366 CD ARG A 24 21.634 3.431 0.957 1.00 0.00 C ATOM 367 NE ARG A 24 23.077 3.561 0.717 1.00 0.00 N ATOM 368 CZ ARG A 24 23.955 4.088 1.586 1.00 0.00 C ATOM 369 NH1 ARG A 24 23.554 4.552 2.779 1.00 0.00 N ATOM 370 NH2 ARG A 24 25.253 4.151 1.256 1.00 0.00 N ATOM 0 H ARG A 24 21.664 -1.070 -2.281 1.00 0.00 H new ATOM 0 HA ARG A 24 19.582 0.647 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 24 21.252 0.744 0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 24 22.475 1.251 -0.554 1.00 0.00 H new ATOM 0 HG2 ARG A 24 21.131 3.266 -1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 24 19.854 2.748 -0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 24 21.198 4.419 1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 24 21.466 2.871 1.877 1.00 0.00 H new ATOM 0 HE ARG A 24 23.439 3.226 -0.176 1.00 0.00 H new ATOM 0 HH11 ARG A 24 22.569 4.508 3.038 1.00 0.00 H new ATOM 0 HH12 ARG A 24 24.235 4.949 3.427 1.00 0.00 H new ATOM 0 HH21 ARG A 24 25.567 3.800 0.351 1.00 0.00 H new ATOM 0 HH22 ARG A 24 25.927 4.550 1.910 1.00 0.00 H new ATOM 384 N THR A 25 19.854 1.397 -3.617 1.00 0.00 N ATOM 385 CA THR A 25 19.883 2.041 -4.922 1.00 0.00 C ATOM 386 C THR A 25 18.543 2.758 -5.094 1.00 0.00 C ATOM 387 O THR A 25 17.706 2.352 -5.898 1.00 0.00 O ATOM 388 CB THR A 25 20.160 1.011 -6.035 1.00 0.00 C ATOM 389 OG1 THR A 25 21.282 0.216 -5.710 1.00 0.00 O ATOM 390 CG2 THR A 25 20.441 1.705 -7.374 1.00 0.00 C ATOM 0 H THR A 25 18.915 1.110 -3.341 1.00 0.00 H new ATOM 0 HA THR A 25 20.693 2.767 -4.992 1.00 0.00 H new ATOM 0 HB THR A 25 19.270 0.388 -6.123 1.00 0.00 H new ATOM 0 HG1 THR A 25 21.442 -0.433 -6.427 1.00 0.00 H new ATOM 0 HG21 THR A 25 20.633 0.954 -8.140 1.00 0.00 H new ATOM 0 HG22 THR A 25 19.577 2.304 -7.662 1.00 0.00 H new ATOM 0 HG23 THR A 25 21.313 2.351 -7.273 1.00 0.00 H new ATOM 398 N ASP A 26 18.344 3.813 -4.293 1.00 0.00 N ATOM 399 CA ASP A 26 17.117 4.596 -4.221 1.00 0.00 C ATOM 400 C ASP A 26 15.957 3.739 -3.705 1.00 0.00 C ATOM 401 O ASP A 26 15.006 3.464 -4.435 1.00 0.00 O ATOM 402 CB ASP A 26 16.806 5.284 -5.561 1.00 0.00 C ATOM 403 CG ASP A 26 17.988 6.114 -6.058 1.00 0.00 C ATOM 404 OD1 ASP A 26 18.137 7.250 -5.557 1.00 0.00 O ATOM 405 OD2 ASP A 26 18.724 5.596 -6.926 1.00 0.00 O ATOM 0 H ASP A 26 19.065 4.152 -3.656 1.00 0.00 H new ATOM 0 HA ASP A 26 17.262 5.399 -3.499 1.00 0.00 H new ATOM 0 HB2 ASP A 26 16.551 4.531 -6.306 1.00 0.00 H new ATOM 0 HB3 ASP A 26 15.933 5.926 -5.446 1.00 0.00 H new ATOM 410 N VAL A 27 16.032 3.345 -2.427 1.00 0.00 N ATOM 411 CA VAL A 27 14.940 2.686 -1.722 1.00 0.00 C ATOM 412 C VAL A 27 13.817 3.706 -1.510 1.00 0.00 C ATOM 413 O VAL A 27 14.086 4.881 -1.262 1.00 0.00 O ATOM 414 CB VAL A 27 15.443 2.100 -0.388 1.00 0.00 C ATOM 415 CG1 VAL A 27 14.305 1.449 0.411 1.00 0.00 C ATOM 416 CG2 VAL A 27 16.529 1.042 -0.631 1.00 0.00 C ATOM 0 H VAL A 27 16.864 3.479 -1.853 1.00 0.00 H new ATOM 0 HA VAL A 27 14.553 1.853 -2.309 1.00 0.00 H new ATOM 0 HB VAL A 27 15.852 2.933 0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.699 1.048 1.345 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.541 2.195 0.631 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.865 0.641 -0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.868 0.643 0.325 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.120 0.234 -1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.370 1.497 -1.153 1.00 0.00 H new ATOM 426 N GLY A 28 12.561 3.257 -1.626 1.00 0.00 N ATOM 427 CA GLY A 28 11.388 4.108 -1.519 1.00 0.00 C ATOM 428 C GLY A 28 11.248 4.654 -0.101 1.00 0.00 C ATOM 429 O GLY A 28 11.576 5.813 0.148 1.00 0.00 O ATOM 0 H GLY A 28 12.337 2.277 -1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.465 4.934 -2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.496 3.542 -1.786 1.00 0.00 H new ATOM 433 N ALA A 29 10.763 3.807 0.816 1.00 0.00 N ATOM 434 CA ALA A 29 10.593 4.113 2.232 1.00 0.00 C ATOM 435 C ALA A 29 9.787 5.394 2.476 1.00 0.00 C ATOM 436 O ALA A 29 10.106 6.163 3.382 1.00 0.00 O ATOM 437 CB ALA A 29 11.961 4.143 2.925 1.00 0.00 C ATOM 0 H ALA A 29 10.470 2.859 0.579 1.00 0.00 H new ATOM 0 HA ALA A 29 9.997 3.316 2.676 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.828 4.372 3.982 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.442 3.171 2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.586 4.908 2.464 1.00 0.00 H new ATOM 443 N GLY A 30 8.726 5.608 1.686 1.00 0.00 N ATOM 444 CA GLY A 30 7.802 6.719 1.861 1.00 0.00 C ATOM 445 C GLY A 30 6.696 6.313 2.830 1.00 0.00 C ATOM 446 O GLY A 30 5.522 6.335 2.469 1.00 0.00 O ATOM 0 H GLY A 30 8.489 5.003 0.900 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.333 7.591 2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 30 7.372 7.003 0.900 1.00 0.00 H new ATOM 450 N THR A 31 7.089 5.914 4.047 1.00 0.00 N ATOM 451 CA THR A 31 6.231 5.276 5.034 1.00 0.00 C ATOM 452 C THR A 31 6.356 6.013 6.374 1.00 0.00 C ATOM 453 O THR A 31 6.984 5.497 7.298 1.00 0.00 O ATOM 454 CB THR A 31 6.621 3.791 5.146 1.00 0.00 C ATOM 455 OG1 THR A 31 8.002 3.657 5.418 1.00 0.00 O ATOM 456 CG2 THR A 31 6.292 3.032 3.856 1.00 0.00 C ATOM 0 H THR A 31 8.047 6.034 4.375 1.00 0.00 H new ATOM 0 HA THR A 31 5.185 5.328 4.731 1.00 0.00 H new ATOM 0 HB THR A 31 6.043 3.365 5.966 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.324 2.802 5.064 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.579 1.986 3.966 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.222 3.096 3.659 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.841 3.473 3.024 1.00 0.00 H new ATOM 464 N PRO A 32 5.765 7.214 6.503 1.00 0.00 N ATOM 465 CA PRO A 32 5.824 8.005 7.724 1.00 0.00 C ATOM 466 C PRO A 32 4.994 7.365 8.842 1.00 0.00 C ATOM 467 O PRO A 32 5.452 7.287 9.980 1.00 0.00 O ATOM 468 CB PRO A 32 5.306 9.393 7.340 1.00 0.00 C ATOM 469 CG PRO A 32 4.369 9.116 6.165 1.00 0.00 C ATOM 470 CD PRO A 32 5.030 7.927 5.468 1.00 0.00 C ATOM 0 HA PRO A 32 6.838 8.064 8.120 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.780 9.868 8.168 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.120 10.060 7.055 1.00 0.00 H new ATOM 0 HG2 PRO A 32 3.360 8.876 6.501 1.00 0.00 H new ATOM 0 HG3 PRO A 32 4.288 9.978 5.502 1.00 0.00 H new ATOM 0 HD2 PRO A 32 4.284 7.282 5.005 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.698 8.262 4.675 1.00 0.00 H new HETATM 478 N NH2 A 41 3.781 6.899 8.530 1.00 0.00 N TER 481 NH2 A 41 HETATM 482 C1 NAG A 33 -8.843 1.369 0.124 1.00 0.00 C HETATM 483 C2 NAG A 33 -9.996 0.661 0.843 1.00 0.00 C HETATM 484 C3 NAG A 33 -10.880 -0.069 -0.166 1.00 0.00 C HETATM 485 C4 NAG A 33 -11.347 0.896 -1.258 1.00 0.00 C HETATM 486 C5 NAG A 33 -10.132 1.575 -1.904 1.00 0.00 C HETATM 487 C6 NAG A 33 -10.505 2.596 -2.980 1.00 0.00 C HETATM 488 C7 NAG A 33 -9.301 0.034 3.125 1.00 0.00 C HETATM 489 C8 NAG A 33 -8.858 -1.099 4.046 1.00 0.00 C HETATM 490 N2 NAG A 33 -9.503 -0.281 1.838 1.00 0.00 N HETATM 491 O3 NAG A 33 -11.994 -0.639 0.488 1.00 0.00 O HETATM 492 O5 NAG A 33 -9.370 2.235 -0.887 1.00 0.00 O HETATM 493 O6 NAG A 33 -10.930 1.946 -4.155 1.00 0.00 O HETATM 494 O7 NAG A 33 -9.456 1.169 3.574 1.00 0.00 O HETATM 0 HO6 NAG A 33 -11.333 1.083 -3.924 1.00 0.00 H new HETATM 0 HO3 NAG A 33 -12.817 -0.367 0.030 1.00 0.00 H new HETATM 0 HN2 NAG A 33 -9.300 -1.235 1.539 1.00 0.00 H new HETATM 0 H83 NAG A 33 -9.615 -1.883 4.049 1.00 0.00 H new HETATM 0 H82 NAG A 33 -7.913 -1.509 3.690 1.00 0.00 H new HETATM 0 H81 NAG A 33 -8.729 -0.716 5.058 1.00 0.00 H new HETATM 0 H62 NAG A 33 -11.297 3.247 -2.612 1.00 0.00 H new HETATM 0 H61 NAG A 33 -9.647 3.231 -3.199 1.00 0.00 H new HETATM 0 H5 NAG A 33 -9.556 0.790 -2.394 1.00 0.00 H new HETATM 0 H3 NAG A 33 -10.298 -0.865 -0.630 1.00 0.00 H new HETATM 0 H2 NAG A 33 -10.584 1.422 1.356 1.00 0.00 H new HETATM 508 C1 NAG A 34 -13.460 0.555 -2.409 1.00 0.00 C HETATM 509 C2 NAG A 34 -14.149 -0.317 -3.465 1.00 0.00 C HETATM 510 C3 NAG A 34 -15.647 -0.006 -3.545 1.00 0.00 C HETATM 511 C4 NAG A 34 -16.274 -0.110 -2.154 1.00 0.00 C HETATM 512 C5 NAG A 34 -15.499 0.783 -1.175 1.00 0.00 C HETATM 513 C6 NAG A 34 -16.055 0.746 0.250 1.00 0.00 C HETATM 514 C7 NAG A 34 -13.460 0.939 -5.501 1.00 0.00 C HETATM 515 C8 NAG A 34 -12.758 0.828 -6.851 1.00 0.00 C HETATM 516 N2 NAG A 34 -13.512 -0.183 -4.769 1.00 0.00 N HETATM 517 O1 NAG A 34 -12.129 0.176 -2.237 1.00 0.00 O HETATM 518 O3 NAG A 34 -16.280 -0.899 -4.436 1.00 0.00 O HETATM 519 O5 NAG A 34 -14.122 0.391 -1.149 1.00 0.00 O HETATM 520 O6 NAG A 34 -16.053 -0.572 0.756 1.00 0.00 O HETATM 521 O7 NAG A 34 -13.932 2.016 -5.139 1.00 0.00 O HETATM 0 HO6 NAG A 34 -16.411 -0.573 1.668 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -17.135 -0.519 -4.728 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -13.067 -1.014 -5.158 1.00 0.00 H new HETATM 0 H83 NAG A 34 -11.724 0.519 -6.699 1.00 0.00 H new HETATM 0 H82 NAG A 34 -13.270 0.089 -7.468 1.00 0.00 H new HETATM 0 H81 NAG A 34 -12.778 1.796 -7.352 1.00 0.00 H new HETATM 0 H62 NAG A 34 -15.456 1.389 0.895 1.00 0.00 H new HETATM 0 H61 NAG A 34 -17.070 1.142 0.259 1.00 0.00 H new HETATM 0 H5 NAG A 34 -15.608 1.805 -1.537 1.00 0.00 H new HETATM 0 H3 NAG A 34 -15.781 1.010 -3.917 1.00 0.00 H new HETATM 0 H2 NAG A 34 -14.039 -1.356 -3.154 1.00 0.00 H new HETATM 0 H1 NAG A 34 -13.507 1.590 -2.749 1.00 0.00 H new HETATM 535 C1 MAN A 35 -18.638 -0.692 -2.312 1.00 0.00 C HETATM 536 C2 MAN A 35 -18.822 -1.439 -0.993 1.00 0.00 C HETATM 537 C3 MAN A 35 -19.963 -2.449 -1.135 1.00 0.00 C HETATM 538 C4 MAN A 35 -21.241 -1.771 -1.656 1.00 0.00 C HETATM 539 C5 MAN A 35 -20.931 -0.974 -2.934 1.00 0.00 C HETATM 540 C6 MAN A 35 -22.135 -0.178 -3.466 1.00 0.00 C HETATM 541 O1 MAN A 35 -17.659 0.296 -2.210 1.00 0.00 O HETATM 542 O2 MAN A 35 -19.090 -0.522 0.047 1.00 0.00 O HETATM 543 O4 MAN A 35 -22.224 -2.749 -1.921 1.00 0.00 O HETATM 544 O5 MAN A 35 -19.861 -0.052 -2.687 1.00 0.00 O HETATM 0 HO4 MAN A 35 -22.902 -2.376 -2.522 1.00 0.00 H new HETATM 0 HO2 MAN A 35 -19.559 0.258 -0.317 1.00 0.00 H new HETATM 0 H5 MAN A 35 -20.658 -1.711 -3.689 1.00 0.00 H new HETATM 0 H4 MAN A 35 -21.616 -1.084 -0.897 1.00 0.00 H new HETATM 0 H2 MAN A 35 -17.907 -1.977 -0.746 1.00 0.00 H new HETATM 0 H1 MAN A 35 -18.336 -1.428 -3.057 1.00 0.00 H new HETATM 554 C1 MAN A 36 -22.946 -1.802 -4.965 1.00 0.00 C HETATM 555 C2 MAN A 36 -23.673 -1.297 -6.209 1.00 0.00 C HETATM 556 C3 MAN A 36 -25.187 -1.445 -6.044 1.00 0.00 C HETATM 557 C4 MAN A 36 -25.553 -2.880 -5.653 1.00 0.00 C HETATM 558 C5 MAN A 36 -24.746 -3.313 -4.417 1.00 0.00 C HETATM 559 C6 MAN A 36 -24.997 -4.775 -4.010 1.00 0.00 C HETATM 560 O1 MAN A 36 -23.238 -1.007 -3.850 1.00 0.00 O HETATM 561 O2 MAN A 36 -23.219 -2.014 -7.338 1.00 0.00 O HETATM 562 O4 MAN A 36 -26.934 -2.948 -5.380 1.00 0.00 O HETATM 563 O5 MAN A 36 -23.341 -3.150 -4.672 1.00 0.00 O HETATM 0 HO4 MAN A 36 -27.235 -3.878 -5.445 1.00 0.00 H new HETATM 0 HO2 MAN A 36 -22.963 -2.921 -7.069 1.00 0.00 H new HETATM 0 H5 MAN A 36 -25.078 -2.677 -3.597 1.00 0.00 H new HETATM 0 H4 MAN A 36 -25.313 -3.553 -6.476 1.00 0.00 H new HETATM 0 H2 MAN A 36 -23.456 -0.238 -6.349 1.00 0.00 H new HETATM 0 H1 MAN A 36 -21.877 -1.756 -5.172 1.00 0.00 H new HETATM 573 C1 MAN A 37 -21.030 -2.641 1.094 1.00 0.00 C HETATM 574 C2 MAN A 37 -20.599 -3.120 2.480 1.00 0.00 C HETATM 575 C3 MAN A 37 -20.780 -4.633 2.593 1.00 0.00 C HETATM 576 C4 MAN A 37 -22.224 -5.014 2.268 1.00 0.00 C HETATM 577 C5 MAN A 37 -22.635 -4.441 0.906 1.00 0.00 C HETATM 578 C6 MAN A 37 -24.105 -4.703 0.579 1.00 0.00 C HETATM 579 O1 MAN A 37 -20.151 -3.163 0.113 1.00 0.00 O HETATM 580 O3 MAN A 37 -20.441 -5.066 3.893 1.00 0.00 O HETATM 581 O4 MAN A 37 -22.360 -6.419 2.268 1.00 0.00 O HETATM 582 O5 MAN A 37 -22.391 -3.028 0.873 1.00 0.00 O HETATM 583 O6 MAN A 37 -24.946 -4.094 1.535 1.00 0.00 O HETATM 0 HO6 MAN A 37 -25.874 -4.128 1.223 1.00 0.00 H new HETATM 0 HO4 MAN A 37 -21.690 -6.812 2.865 1.00 0.00 H new HETATM 0 HO3 MAN A 37 -20.590 -4.336 4.530 1.00 0.00 H new HETATM 0 H62 MAN A 37 -24.336 -4.317 -0.414 1.00 0.00 H new HETATM 0 H61 MAN A 37 -24.291 -5.777 0.555 1.00 0.00 H new HETATM 0 H5 MAN A 37 -22.031 -4.949 0.154 1.00 0.00 H new HETATM 0 H4 MAN A 37 -22.879 -4.593 3.031 1.00 0.00 H new HETATM 0 H3 MAN A 37 -20.119 -5.123 1.878 1.00 0.00 H new HETATM 0 H1 MAN A 37 -20.975 -1.555 1.025 1.00 0.00 H new HETATM 594 C1 MAN A 38 -26.677 -4.341 -2.419 1.00 0.00 C HETATM 595 C2 MAN A 38 -27.156 -5.319 -1.347 1.00 0.00 C HETATM 596 C3 MAN A 38 -28.450 -6.000 -1.788 1.00 0.00 C HETATM 597 C4 MAN A 38 -29.498 -4.949 -2.150 1.00 0.00 C HETATM 598 C5 MAN A 38 -28.933 -3.974 -3.191 1.00 0.00 C HETATM 599 C6 MAN A 38 -29.917 -2.857 -3.550 1.00 0.00 C HETATM 600 O1 MAN A 38 -26.347 -5.019 -3.598 1.00 0.00 O HETATM 601 O2 MAN A 38 -27.360 -4.631 -0.131 1.00 0.00 O HETATM 602 O3 MAN A 38 -28.933 -6.842 -0.762 1.00 0.00 O HETATM 603 O4 MAN A 38 -30.656 -5.581 -2.653 1.00 0.00 O HETATM 604 O5 MAN A 38 -27.710 -3.388 -2.711 1.00 0.00 O HETATM 605 O6 MAN A 38 -30.246 -2.092 -2.411 1.00 0.00 O HETATM 0 HO6 MAN A 38 -30.874 -1.383 -2.663 1.00 0.00 H new HETATM 0 HO4 MAN A 38 -31.419 -4.970 -2.582 1.00 0.00 H new HETATM 0 HO3 MAN A 38 -29.909 -6.903 -0.821 1.00 0.00 H new HETATM 0 HO2 MAN A 38 -27.984 -5.137 0.430 1.00 0.00 H new HETATM 0 H62 MAN A 38 -29.480 -2.212 -4.312 1.00 0.00 H new HETATM 0 H61 MAN A 38 -30.822 -3.288 -3.978 1.00 0.00 H new HETATM 0 H5 MAN A 38 -28.746 -4.556 -4.094 1.00 0.00 H new HETATM 0 H4 MAN A 38 -29.761 -4.387 -1.254 1.00 0.00 H new HETATM 0 H3 MAN A 38 -28.245 -6.609 -2.669 1.00 0.00 H new HETATM 0 H2 MAN A 38 -26.394 -6.085 -1.202 1.00 0.00 H new HETATM 0 H1 MAN A 38 -25.793 -3.830 -2.037 1.00 0.00 H new HETATM 617 C1 MAN A 39 -26.132 -1.843 -8.321 1.00 0.00 C HETATM 618 C2 MAN A 39 -26.394 -1.015 -9.580 1.00 0.00 C HETATM 619 C3 MAN A 39 -27.698 -0.229 -9.440 1.00 0.00 C HETATM 620 C4 MAN A 39 -28.853 -1.175 -9.114 1.00 0.00 C HETATM 621 C5 MAN A 39 -28.510 -2.029 -7.888 1.00 0.00 C HETATM 622 C6 MAN A 39 -29.592 -3.061 -7.554 1.00 0.00 C HETATM 623 O1 MAN A 39 -25.880 -0.971 -7.229 1.00 0.00 O HETATM 624 O2 MAN A 39 -26.452 -1.864 -10.708 1.00 0.00 O HETATM 625 O3 MAN A 39 -27.969 0.483 -10.628 1.00 0.00 O HETATM 626 O4 MAN A 39 -30.030 -0.431 -8.880 1.00 0.00 O HETATM 627 O5 MAN A 39 -27.260 -2.701 -8.096 1.00 0.00 O HETATM 628 O6 MAN A 39 -29.765 -3.973 -8.616 1.00 0.00 O HETATM 0 HO6 MAN A 39 -28.939 -4.025 -9.141 1.00 0.00 H new HETATM 0 HO4 MAN A 39 -30.812 -1.012 -8.990 1.00 0.00 H new HETATM 0 HO3 MAN A 39 -28.807 0.981 -10.527 1.00 0.00 H new HETATM 0 HO2 MAN A 39 -27.057 -1.480 -11.376 1.00 0.00 H new HETATM 0 H62 MAN A 39 -29.318 -3.601 -6.648 1.00 0.00 H new HETATM 0 H61 MAN A 39 -30.534 -2.552 -7.349 1.00 0.00 H new HETATM 0 H5 MAN A 39 -28.442 -1.347 -7.041 1.00 0.00 H new HETATM 0 H4 MAN A 39 -29.018 -1.839 -9.962 1.00 0.00 H new HETATM 0 H3 MAN A 39 -27.590 0.484 -8.623 1.00 0.00 H new HETATM 0 H2 MAN A 39 -25.577 -0.305 -9.712 1.00 0.00 H new HETATM 0 H1 MAN A 39 -25.250 -2.473 -8.437 1.00 0.00 H new HETATM 640 C1 MAN A 40 -20.814 -1.289 4.068 1.00 0.00 C HETATM 641 C2 MAN A 40 -21.594 -0.888 5.320 1.00 0.00 C HETATM 642 C3 MAN A 40 -23.004 -0.428 4.946 1.00 0.00 C HETATM 643 C4 MAN A 40 -22.940 0.695 3.912 1.00 0.00 C HETATM 644 C5 MAN A 40 -22.102 0.252 2.708 1.00 0.00 C HETATM 645 C6 MAN A 40 -21.933 1.355 1.660 1.00 0.00 C HETATM 646 O1 MAN A 40 -21.378 -2.457 3.500 1.00 0.00 O HETATM 647 O2 MAN A 40 -20.907 0.143 5.998 1.00 0.00 O HETATM 648 O3 MAN A 40 -23.697 0.007 6.097 1.00 0.00 O HETATM 649 O4 MAN A 40 -24.246 1.038 3.498 1.00 0.00 O HETATM 650 O5 MAN A 40 -20.807 -0.190 3.146 1.00 0.00 O HETATM 651 O6 MAN A 40 -21.253 2.465 2.205 1.00 0.00 O HETATM 0 HO6 MAN A 40 -20.637 2.160 2.904 1.00 0.00 H new HETATM 0 HO4 MAN A 40 -24.239 1.935 3.102 1.00 0.00 H new HETATM 0 HO3 MAN A 40 -24.597 0.301 5.845 1.00 0.00 H new HETATM 0 HO2 MAN A 40 -21.552 0.715 6.463 1.00 0.00 H new HETATM 0 H62 MAN A 40 -21.379 0.968 0.804 1.00 0.00 H new HETATM 0 H61 MAN A 40 -22.911 1.666 1.293 1.00 0.00 H new HETATM 0 H5 MAN A 40 -22.644 -0.567 2.235 1.00 0.00 H new HETATM 0 H4 MAN A 40 -22.470 1.570 4.362 1.00 0.00 H new HETATM 0 H3 MAN A 40 -23.541 -1.271 4.511 1.00 0.00 H new HETATM 0 H2 MAN A 40 -21.678 -1.753 5.977 1.00 0.00 H new HETATM 0 H1 MAN A 40 -19.781 -1.522 4.325 1.00 0.00 H new