USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 247 hydrogens (43 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 Set 1.1: A 30 TYR OH : rot 30:sc= 1.11 USER MOD Set 1.2: A 36 NAG O3 : rot -66:sc= 1.28 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.18 X(o=1.9,f=1.5) USER MOD Set 2.2: A 15 ASN : amide:sc= 0.679 X(o=1.9,f=1.5) USER MOD Single : A 1 GLU N :NH3+ -157:sc= 2.18 (180deg=1.34) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 6 GLN : amide:sc= 1.91 K(o=1.9,f=-14!) USER MOD Single : A 10 LYS NZ :NH3+ 170:sc= 2.06 (180deg=1.48) USER MOD Single : A 19 SER OG : rot 171:sc= 3.07 USER MOD Single : A 20 GLN : amide:sc= 1.16 K(o=1.2,f=-6.8!) USER MOD Single : A 26 SER OG : rot -46:sc= 0.966 USER MOD Single : A 27 THR OG1 : rot 148:sc= 1.22 USER MOD Single : A 32 SER OG : rot 132:sc= 1.24 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 62:sc= 0.343 USER MOD Single : A 34 NAG O6 : rot 118:sc= 1.33 USER MOD Single : A 35 NAG O3 : rot -71:sc= 1.77 USER MOD Single : A 35 NAG O6 : rot 180:sc= 0 USER MOD Single : A 36 NAG O4 : rot -135:sc= 0.282 USER MOD Single : A 36 NAG O6 : rot 180:sc= 0.491 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.952 6.518 2.530 1.00 0.00 N ATOM 2 CA GLU A 1 2.021 5.159 3.102 1.00 0.00 C ATOM 3 C GLU A 1 3.201 4.425 2.464 1.00 0.00 C ATOM 4 O GLU A 1 4.089 5.119 1.980 1.00 0.00 O ATOM 5 CB GLU A 1 0.684 4.419 2.979 1.00 0.00 C ATOM 6 CG GLU A 1 -0.583 5.210 3.346 1.00 0.00 C ATOM 7 CD GLU A 1 -0.483 6.142 4.552 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.522 6.884 4.609 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.435 6.157 5.369 1.00 0.00 O ATOM 0 H1 GLU A 1 1.446 7.146 3.187 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.915 6.880 2.378 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.446 6.487 1.622 1.00 0.00 H new ATOM 0 HA GLU A 1 2.200 5.210 4.176 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.582 4.071 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.727 3.533 3.612 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.876 5.804 2.480 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.387 4.498 3.532 1.00 0.00 H new ATOM 18 N GLN A 2 3.250 3.086 2.445 1.00 0.00 N ATOM 19 CA GLN A 2 4.413 2.348 1.922 1.00 0.00 C ATOM 20 C GLN A 2 4.228 1.853 0.485 1.00 0.00 C ATOM 21 O GLN A 2 5.190 1.798 -0.278 1.00 0.00 O ATOM 22 CB GLN A 2 4.703 1.139 2.822 1.00 0.00 C ATOM 23 CG GLN A 2 5.501 1.529 4.072 1.00 0.00 C ATOM 24 CD GLN A 2 5.635 0.362 5.049 1.00 0.00 C ATOM 25 OE1 GLN A 2 4.918 -0.626 4.968 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.536 0.440 6.011 1.00 0.00 N ATOM 0 H GLN A 2 2.497 2.489 2.786 1.00 0.00 H new ATOM 0 HA GLN A 2 5.245 3.052 1.919 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.762 0.677 3.122 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.259 0.391 2.256 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.493 1.872 3.777 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.010 2.365 4.570 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.136 1.262 6.082 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.632 -0.322 6.683 1.00 0.00 H new ATOM 35 N CYS A 3 3.005 1.495 0.102 1.00 0.00 N ATOM 36 CA CYS A 3 2.709 0.892 -1.192 1.00 0.00 C ATOM 37 C CYS A 3 1.387 1.435 -1.751 1.00 0.00 C ATOM 38 O CYS A 3 0.675 2.185 -1.082 1.00 0.00 O ATOM 39 CB CYS A 3 2.690 -0.630 -1.003 1.00 0.00 C ATOM 40 SG CYS A 3 1.292 -1.224 -0.021 1.00 0.00 S ATOM 0 H CYS A 3 2.181 1.618 0.691 1.00 0.00 H new ATOM 0 HA CYS A 3 3.472 1.148 -1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.664 -1.108 -1.982 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.618 -0.939 -0.522 1.00 0.00 H new ATOM 45 N GLY A 4 1.045 1.065 -2.985 1.00 0.00 N ATOM 46 CA GLY A 4 -0.238 1.433 -3.576 1.00 0.00 C ATOM 47 C GLY A 4 -0.391 2.936 -3.832 1.00 0.00 C ATOM 48 O GLY A 4 0.567 3.714 -3.778 1.00 0.00 O ATOM 0 H GLY A 4 1.643 0.508 -3.596 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.360 0.899 -4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.040 1.103 -2.916 1.00 0.00 H new ATOM 52 N ARG A 5 -1.618 3.355 -4.163 1.00 0.00 N ATOM 53 CA ARG A 5 -1.927 4.729 -4.579 1.00 0.00 C ATOM 54 C ARG A 5 -1.422 5.756 -3.565 1.00 0.00 C ATOM 55 O ARG A 5 -0.698 6.673 -3.938 1.00 0.00 O ATOM 56 CB ARG A 5 -3.435 4.842 -4.856 1.00 0.00 C ATOM 57 CG ARG A 5 -3.837 6.048 -5.723 1.00 0.00 C ATOM 58 CD ARG A 5 -3.808 7.419 -5.033 1.00 0.00 C ATOM 59 NE ARG A 5 -4.669 7.445 -3.840 1.00 0.00 N ATOM 60 CZ ARG A 5 -5.370 8.461 -3.363 1.00 0.00 C ATOM 61 NH1 ARG A 5 -5.329 9.658 -3.900 1.00 0.00 N ATOM 62 NH2 ARG A 5 -6.128 8.264 -2.312 1.00 0.00 N ATOM 0 H ARG A 5 -2.434 2.743 -4.150 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.396 4.959 -5.503 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.770 3.929 -5.348 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.963 4.903 -3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.173 6.085 -6.587 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.844 5.877 -6.102 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.784 7.662 -4.748 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.135 8.187 -5.735 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.733 6.572 -3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.741 9.831 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.885 10.415 -3.502 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.169 7.342 -1.878 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.677 9.033 -1.928 1.00 0.00 H new ATOM 76 N GLN A 6 -1.704 5.563 -2.274 1.00 0.00 N ATOM 77 CA GLN A 6 -1.242 6.477 -1.223 1.00 0.00 C ATOM 78 C GLN A 6 0.263 6.358 -0.902 1.00 0.00 C ATOM 79 O GLN A 6 0.736 6.965 0.059 1.00 0.00 O ATOM 80 CB GLN A 6 -2.078 6.317 0.051 1.00 0.00 C ATOM 81 CG GLN A 6 -3.575 6.625 -0.108 1.00 0.00 C ATOM 82 CD GLN A 6 -4.378 5.543 -0.821 1.00 0.00 C ATOM 83 OE1 GLN A 6 -5.159 5.827 -1.722 1.00 0.00 O ATOM 84 NE2 GLN A 6 -4.202 4.297 -0.440 1.00 0.00 N ATOM 0 H GLN A 6 -2.254 4.776 -1.929 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.385 7.480 -1.626 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.970 5.294 0.412 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.668 6.971 0.820 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.006 6.785 0.880 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.683 7.560 -0.658 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.547 4.081 0.312 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.720 3.546 -0.896 1.00 0.00 H new ATOM 93 N ALA A 7 1.041 5.608 -1.689 1.00 0.00 N ATOM 94 CA ALA A 7 2.495 5.744 -1.718 1.00 0.00 C ATOM 95 C ALA A 7 3.005 6.122 -3.118 1.00 0.00 C ATOM 96 O ALA A 7 4.213 6.138 -3.355 1.00 0.00 O ATOM 97 CB ALA A 7 3.116 4.435 -1.242 1.00 0.00 C ATOM 0 H ALA A 7 0.679 4.893 -2.320 1.00 0.00 H new ATOM 0 HA ALA A 7 2.790 6.555 -1.052 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.203 4.521 -1.258 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.784 4.223 -0.226 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.806 3.624 -1.902 1.00 0.00 H new ATOM 103 N GLY A 8 2.116 6.384 -4.081 1.00 0.00 N ATOM 104 CA GLY A 8 2.526 6.573 -5.466 1.00 0.00 C ATOM 105 C GLY A 8 3.026 5.276 -6.103 1.00 0.00 C ATOM 106 O GLY A 8 4.079 5.264 -6.737 1.00 0.00 O ATOM 0 H GLY A 8 1.112 6.469 -3.923 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.685 6.958 -6.043 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.314 7.325 -5.510 1.00 0.00 H new ATOM 110 N GLY A 9 2.307 4.173 -5.895 1.00 0.00 N ATOM 111 CA GLY A 9 2.409 2.992 -6.753 1.00 0.00 C ATOM 112 C GLY A 9 3.484 1.972 -6.374 1.00 0.00 C ATOM 113 O GLY A 9 3.783 1.095 -7.178 1.00 0.00 O ATOM 0 H GLY A 9 1.640 4.073 -5.130 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.443 2.487 -6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.598 3.325 -7.773 1.00 0.00 H new ATOM 117 N LYS A 10 4.083 2.053 -5.179 1.00 0.00 N ATOM 118 CA LYS A 10 5.045 1.024 -4.755 1.00 0.00 C ATOM 119 C LYS A 10 4.338 -0.295 -4.421 1.00 0.00 C ATOM 120 O LYS A 10 3.129 -0.323 -4.197 1.00 0.00 O ATOM 121 CB LYS A 10 5.916 1.519 -3.587 1.00 0.00 C ATOM 122 CG LYS A 10 7.249 2.102 -4.079 1.00 0.00 C ATOM 123 CD LYS A 10 7.097 3.325 -4.992 1.00 0.00 C ATOM 124 CE LYS A 10 6.432 4.458 -4.214 1.00 0.00 C ATOM 125 NZ LYS A 10 6.180 5.643 -5.060 1.00 0.00 N ATOM 0 H LYS A 10 3.925 2.800 -4.502 1.00 0.00 H new ATOM 0 HA LYS A 10 5.713 0.828 -5.593 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.373 2.278 -3.024 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.111 0.693 -2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.853 2.379 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.797 1.327 -4.615 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.073 3.644 -5.357 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.498 3.068 -5.866 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.489 4.105 -3.796 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.067 4.741 -3.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.581 6.318 -4.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.084 6.097 -5.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.697 5.350 -5.933 1.00 0.00 H new ATOM 139 N LEU A 11 5.117 -1.375 -4.367 1.00 0.00 N ATOM 140 CA LEU A 11 4.664 -2.737 -4.085 1.00 0.00 C ATOM 141 C LEU A 11 5.284 -3.242 -2.775 1.00 0.00 C ATOM 142 O LEU A 11 5.982 -2.500 -2.089 1.00 0.00 O ATOM 143 CB LEU A 11 5.019 -3.642 -5.279 1.00 0.00 C ATOM 144 CG LEU A 11 4.419 -3.170 -6.613 1.00 0.00 C ATOM 145 CD1 LEU A 11 4.843 -4.133 -7.721 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.891 -3.142 -6.571 1.00 0.00 C ATOM 0 H LEU A 11 6.123 -1.323 -4.525 1.00 0.00 H new ATOM 0 HA LEU A 11 3.582 -2.753 -3.954 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.104 -3.691 -5.376 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.671 -4.654 -5.072 1.00 0.00 H new ATOM 0 HG LEU A 11 4.783 -2.160 -6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.421 -3.804 -8.670 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.930 -4.148 -7.793 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.481 -5.135 -7.491 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.507 -2.803 -7.533 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.514 -4.143 -6.362 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.561 -2.460 -5.788 1.00 0.00 H new ATOM 158 N CYS A 12 5.001 -4.494 -2.413 1.00 0.00 N ATOM 159 CA CYS A 12 5.352 -5.059 -1.116 1.00 0.00 C ATOM 160 C CYS A 12 6.410 -6.165 -1.204 1.00 0.00 C ATOM 161 O CYS A 12 6.641 -6.721 -2.277 1.00 0.00 O ATOM 162 CB CYS A 12 4.047 -5.561 -0.500 1.00 0.00 C ATOM 163 SG CYS A 12 3.053 -4.188 0.111 1.00 0.00 S ATOM 0 H CYS A 12 4.515 -5.151 -3.023 1.00 0.00 H new ATOM 0 HA CYS A 12 5.817 -4.297 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.481 -6.122 -1.244 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.267 -6.248 0.317 1.00 0.00 H new ATOM 168 N PRO A 13 7.071 -6.487 -0.080 1.00 0.00 N ATOM 169 CA PRO A 13 8.226 -7.373 -0.078 1.00 0.00 C ATOM 170 C PRO A 13 7.845 -8.856 -0.041 1.00 0.00 C ATOM 171 O PRO A 13 6.719 -9.226 0.304 1.00 0.00 O ATOM 172 CB PRO A 13 9.018 -6.975 1.171 1.00 0.00 C ATOM 173 CG PRO A 13 7.921 -6.543 2.142 1.00 0.00 C ATOM 174 CD PRO A 13 6.920 -5.849 1.219 1.00 0.00 C ATOM 0 HA PRO A 13 8.802 -7.264 -0.997 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.601 -7.808 1.563 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.718 -6.165 0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.476 -7.394 2.657 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.301 -5.869 2.910 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.902 -5.959 1.593 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.123 -4.780 1.156 1.00 0.00 H new ATOM 182 N ASN A 14 8.843 -9.692 -0.360 1.00 0.00 N ATOM 183 CA ASN A 14 8.842 -11.158 -0.387 1.00 0.00 C ATOM 184 C ASN A 14 7.713 -11.763 -1.231 1.00 0.00 C ATOM 185 O ASN A 14 7.961 -12.356 -2.275 1.00 0.00 O ATOM 186 CB ASN A 14 8.869 -11.702 1.051 1.00 0.00 C ATOM 187 CG ASN A 14 9.409 -13.122 1.083 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.609 -13.331 1.063 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.567 -14.132 1.124 1.00 0.00 N ATOM 0 H ASN A 14 9.755 -9.323 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 14 9.751 -11.477 -0.898 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.489 -11.059 1.676 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.863 -11.681 1.471 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.919 -15.089 1.139 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.562 -13.958 1.141 1.00 0.00 H new ATOM 196 N ASN A 15 6.477 -11.608 -0.766 1.00 0.00 N ATOM 197 CA ASN A 15 5.264 -12.086 -1.416 1.00 0.00 C ATOM 198 C ASN A 15 3.984 -11.416 -0.880 1.00 0.00 C ATOM 199 O ASN A 15 2.903 -11.978 -1.067 1.00 0.00 O ATOM 200 CB ASN A 15 5.190 -13.613 -1.238 1.00 0.00 C ATOM 201 CG ASN A 15 4.928 -14.007 0.206 1.00 0.00 C ATOM 202 OD1 ASN A 15 5.835 -14.344 0.952 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.685 -13.934 0.638 1.00 0.00 N ATOM 0 H ASN A 15 6.287 -11.125 0.112 1.00 0.00 H new ATOM 0 HA ASN A 15 5.317 -11.820 -2.472 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.399 -14.014 -1.872 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.125 -14.062 -1.572 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.468 -14.161 1.609 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.940 -13.651 0.002 1.00 0.00 H new ATOM 210 N LEU A 16 4.064 -10.323 -0.108 1.00 0.00 N ATOM 211 CA LEU A 16 2.893 -9.870 0.631 1.00 0.00 C ATOM 212 C LEU A 16 1.969 -8.997 -0.225 1.00 0.00 C ATOM 213 O LEU A 16 2.386 -8.391 -1.210 1.00 0.00 O ATOM 214 CB LEU A 16 3.332 -9.109 1.888 1.00 0.00 C ATOM 215 CG LEU A 16 4.322 -9.837 2.814 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.599 -8.947 4.024 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.794 -11.172 3.338 1.00 0.00 C ATOM 0 H LEU A 16 4.903 -9.756 0.015 1.00 0.00 H new ATOM 0 HA LEU A 16 2.323 -10.753 0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.783 -8.167 1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.442 -8.861 2.466 1.00 0.00 H new ATOM 0 HG LEU A 16 5.216 -10.039 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.300 -9.448 4.692 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.028 -8.002 3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.667 -8.754 4.555 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.542 -11.631 3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.879 -11.004 3.906 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.584 -11.835 2.499 1.00 0.00 H new ATOM 229 N CYS A 17 0.712 -8.871 0.206 1.00 0.00 N ATOM 230 CA CYS A 17 -0.235 -7.949 -0.398 1.00 0.00 C ATOM 231 C CYS A 17 0.010 -6.517 0.094 1.00 0.00 C ATOM 232 O CYS A 17 0.761 -6.294 1.046 1.00 0.00 O ATOM 233 CB CYS A 17 -1.667 -8.363 -0.053 1.00 0.00 C ATOM 234 SG CYS A 17 -2.282 -9.956 -0.642 1.00 0.00 S ATOM 0 H CYS A 17 0.328 -9.408 0.984 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.095 -7.981 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.759 -8.355 1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.334 -7.591 -0.435 1.00 0.00 H new ATOM 239 N CYS A 18 -0.697 -5.574 -0.528 1.00 0.00 N ATOM 240 CA CYS A 18 -0.650 -4.138 -0.298 1.00 0.00 C ATOM 241 C CYS A 18 -2.073 -3.627 -0.058 1.00 0.00 C ATOM 242 O CYS A 18 -2.932 -3.764 -0.928 1.00 0.00 O ATOM 243 CB CYS A 18 -0.075 -3.451 -1.539 1.00 0.00 C ATOM 244 SG CYS A 18 -0.119 -1.644 -1.420 1.00 0.00 S ATOM 0 H CYS A 18 -1.366 -5.816 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.025 -3.920 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.955 -3.777 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.637 -3.767 -2.418 1.00 0.00 H new ATOM 249 N SER A 19 -2.326 -3.049 1.113 1.00 0.00 N ATOM 250 CA SER A 19 -3.649 -2.616 1.522 1.00 0.00 C ATOM 251 C SER A 19 -4.188 -1.499 0.643 1.00 0.00 C ATOM 252 O SER A 19 -3.446 -0.655 0.144 1.00 0.00 O ATOM 253 CB SER A 19 -3.615 -2.162 2.985 1.00 0.00 C ATOM 254 OG SER A 19 -2.952 -0.929 3.162 1.00 0.00 O ATOM 0 H SER A 19 -1.604 -2.868 1.811 1.00 0.00 H new ATOM 0 HA SER A 19 -4.322 -3.467 1.412 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.636 -2.077 3.357 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.119 -2.925 3.585 1.00 0.00 H new ATOM 0 HG SER A 19 -3.090 -0.612 4.079 1.00 0.00 H new ATOM 260 N GLN A 20 -5.515 -1.439 0.539 1.00 0.00 N ATOM 261 CA GLN A 20 -6.238 -0.313 -0.047 1.00 0.00 C ATOM 262 C GLN A 20 -5.767 1.040 0.512 1.00 0.00 C ATOM 263 O GLN A 20 -5.692 2.022 -0.231 1.00 0.00 O ATOM 264 CB GLN A 20 -7.753 -0.535 0.134 1.00 0.00 C ATOM 265 CG GLN A 20 -8.286 -0.426 1.574 1.00 0.00 C ATOM 266 CD GLN A 20 -7.518 -1.273 2.583 1.00 0.00 C ATOM 267 OE1 GLN A 20 -6.736 -0.752 3.365 1.00 0.00 O ATOM 268 NE2 GLN A 20 -7.626 -2.588 2.533 1.00 0.00 N ATOM 0 H GLN A 20 -6.128 -2.186 0.866 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.019 -0.271 -1.114 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.282 0.191 -0.484 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.003 -1.524 -0.251 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.248 0.617 1.887 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.334 -0.725 1.587 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.279 -3.022 1.880 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.057 -3.170 3.147 1.00 0.00 H new ATOM 277 N TRP A 21 -5.378 1.090 1.794 1.00 0.00 N ATOM 278 CA TRP A 21 -4.779 2.287 2.371 1.00 0.00 C ATOM 279 C TRP A 21 -3.301 2.465 2.017 1.00 0.00 C ATOM 280 O TRP A 21 -2.885 3.609 1.872 1.00 0.00 O ATOM 281 CB TRP A 21 -5.033 2.372 3.884 1.00 0.00 C ATOM 282 CG TRP A 21 -5.944 3.509 4.227 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.245 3.406 4.581 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.666 4.938 4.125 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.794 4.672 4.682 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.874 5.651 4.370 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.517 5.705 3.833 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.949 7.050 4.300 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.573 7.111 3.786 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.787 7.784 4.011 1.00 0.00 C ATOM 0 H TRP A 21 -5.470 0.311 2.446 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.286 3.132 1.906 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.470 1.437 4.233 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.084 2.495 4.406 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.773 2.480 4.757 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.759 4.858 4.954 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.579 5.205 3.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.888 7.556 4.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.677 7.677 3.576 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.826 8.862 3.962 1.00 0.00 H new ATOM 301 N GLY A 22 -2.529 1.408 1.757 1.00 0.00 N ATOM 302 CA GLY A 22 -1.181 1.538 1.193 1.00 0.00 C ATOM 303 C GLY A 22 -0.071 0.944 2.051 1.00 0.00 C ATOM 304 O GLY A 22 1.034 1.491 2.097 1.00 0.00 O ATOM 0 H GLY A 22 -2.816 0.445 1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.163 1.056 0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.970 2.595 1.031 1.00 0.00 H new ATOM 308 N TRP A 23 -0.336 -0.161 2.746 1.00 0.00 N ATOM 309 CA TRP A 23 0.648 -0.777 3.633 1.00 0.00 C ATOM 310 C TRP A 23 0.762 -2.276 3.349 1.00 0.00 C ATOM 311 O TRP A 23 -0.137 -2.839 2.737 1.00 0.00 O ATOM 312 CB TRP A 23 0.192 -0.481 5.056 1.00 0.00 C ATOM 313 CG TRP A 23 0.067 0.973 5.396 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.062 1.715 5.352 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.109 1.870 5.870 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.826 2.904 6.014 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.506 3.082 6.296 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.503 1.772 6.008 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.239 4.133 6.863 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.253 2.798 6.615 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.624 3.985 7.033 1.00 0.00 C ATOM 0 H TRP A 23 -1.230 -0.650 2.711 1.00 0.00 H new ATOM 0 HA TRP A 23 1.648 -0.372 3.476 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.774 -0.960 5.218 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.896 -0.941 5.749 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.990 1.427 4.880 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.556 3.572 6.264 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.010 0.892 5.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.745 5.045 7.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.316 2.673 6.760 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.204 4.778 7.482 1.00 0.00 H new ATOM 332 N CYS A 24 1.834 -2.961 3.753 1.00 0.00 N ATOM 333 CA CYS A 24 2.029 -4.343 3.318 1.00 0.00 C ATOM 334 C CYS A 24 1.474 -5.349 4.325 1.00 0.00 C ATOM 335 O CYS A 24 1.454 -5.090 5.526 1.00 0.00 O ATOM 336 CB CYS A 24 3.512 -4.580 3.032 1.00 0.00 C ATOM 337 SG CYS A 24 4.129 -3.522 1.703 1.00 0.00 S ATOM 0 H CYS A 24 2.562 -2.593 4.365 1.00 0.00 H new ATOM 0 HA CYS A 24 1.464 -4.500 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.089 -4.396 3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.666 -5.625 2.763 1.00 0.00 H new ATOM 342 N GLY A 25 1.024 -6.512 3.845 1.00 0.00 N ATOM 343 CA GLY A 25 0.322 -7.446 4.724 1.00 0.00 C ATOM 344 C GLY A 25 0.314 -8.900 4.274 1.00 0.00 C ATOM 345 O GLY A 25 1.005 -9.723 4.858 1.00 0.00 O ATOM 0 H GLY A 25 1.130 -6.822 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.775 -7.394 5.714 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.710 -7.112 4.828 1.00 0.00 H new ATOM 349 N SER A 26 -0.511 -9.215 3.269 1.00 0.00 N ATOM 350 CA SER A 26 -0.862 -10.577 2.818 1.00 0.00 C ATOM 351 C SER A 26 -2.113 -11.145 3.486 1.00 0.00 C ATOM 352 O SER A 26 -2.456 -12.298 3.223 1.00 0.00 O ATOM 353 CB SER A 26 0.272 -11.592 2.981 1.00 0.00 C ATOM 354 OG SER A 26 -0.037 -12.737 2.216 1.00 0.00 O ATOM 0 H SER A 26 -0.978 -8.495 2.717 1.00 0.00 H new ATOM 0 HA SER A 26 -1.062 -10.436 1.756 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.217 -11.160 2.651 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.393 -11.859 4.031 1.00 0.00 H new ATOM 0 HG SER A 26 -0.970 -12.993 2.372 1.00 0.00 H new ATOM 360 N THR A 27 -2.774 -10.370 4.342 1.00 0.00 N ATOM 361 CA THR A 27 -4.033 -10.721 4.992 1.00 0.00 C ATOM 362 C THR A 27 -5.181 -9.961 4.313 1.00 0.00 C ATOM 363 O THR A 27 -4.939 -9.132 3.435 1.00 0.00 O ATOM 364 CB THR A 27 -3.892 -10.394 6.478 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.535 -9.042 6.604 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.755 -11.206 7.106 1.00 0.00 C ATOM 0 H THR A 27 -2.435 -9.447 4.612 1.00 0.00 H new ATOM 0 HA THR A 27 -4.264 -11.782 4.897 1.00 0.00 H new ATOM 0 HB THR A 27 -4.836 -10.623 6.972 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.921 -8.677 7.427 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.672 -10.958 8.164 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.965 -12.270 6.998 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.818 -10.969 6.603 1.00 0.00 H new ATOM 374 N ASP A 28 -6.444 -10.225 4.655 1.00 0.00 N ATOM 375 CA ASP A 28 -7.557 -9.771 3.810 1.00 0.00 C ATOM 376 C ASP A 28 -7.625 -8.244 3.794 1.00 0.00 C ATOM 377 O ASP A 28 -7.593 -7.612 2.741 1.00 0.00 O ATOM 378 CB ASP A 28 -8.874 -10.382 4.305 1.00 0.00 C ATOM 379 CG ASP A 28 -10.065 -9.917 3.464 1.00 0.00 C ATOM 380 OD1 ASP A 28 -9.847 -9.636 2.262 1.00 0.00 O ATOM 381 OD2 ASP A 28 -11.174 -9.833 4.030 1.00 0.00 O ATOM 0 H ASP A 28 -6.721 -10.739 5.491 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.389 -10.107 2.787 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.806 -11.469 4.270 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.034 -10.106 5.347 1.00 0.00 H new ATOM 386 N GLU A 29 -7.549 -7.658 4.985 1.00 0.00 N ATOM 387 CA GLU A 29 -7.400 -6.219 5.225 1.00 0.00 C ATOM 388 C GLU A 29 -6.271 -5.580 4.395 1.00 0.00 C ATOM 389 O GLU A 29 -6.284 -4.368 4.167 1.00 0.00 O ATOM 390 CB GLU A 29 -7.167 -5.912 6.725 1.00 0.00 C ATOM 391 CG GLU A 29 -7.481 -7.021 7.746 1.00 0.00 C ATOM 392 CD GLU A 29 -6.475 -8.177 7.679 1.00 0.00 C ATOM 393 OE1 GLU A 29 -5.329 -8.008 8.152 1.00 0.00 O ATOM 394 OE2 GLU A 29 -6.823 -9.201 7.043 1.00 0.00 O ATOM 0 H GLU A 29 -7.591 -8.195 5.851 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.343 -5.775 4.904 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.122 -5.629 6.850 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.766 -5.039 6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.478 -6.598 8.751 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.485 -7.405 7.564 1.00 0.00 H new ATOM 401 N TYR A 30 -5.314 -6.383 3.915 1.00 0.00 N ATOM 402 CA TYR A 30 -4.176 -5.927 3.130 1.00 0.00 C ATOM 403 C TYR A 30 -4.156 -6.493 1.705 1.00 0.00 C ATOM 404 O TYR A 30 -3.318 -6.068 0.919 1.00 0.00 O ATOM 405 CB TYR A 30 -2.887 -6.273 3.873 1.00 0.00 C ATOM 406 CG TYR A 30 -2.697 -5.513 5.173 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.410 -5.888 6.324 1.00 0.00 C ATOM 408 CD2 TYR A 30 -1.771 -4.457 5.247 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.233 -5.187 7.529 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.593 -3.754 6.452 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.337 -4.111 7.587 1.00 0.00 C ATOM 412 OH TYR A 30 -2.242 -3.373 8.724 1.00 0.00 O ATOM 0 H TYR A 30 -5.316 -7.391 4.069 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.265 -4.847 3.015 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.879 -7.342 4.085 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.038 -6.071 3.219 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.098 -6.720 6.282 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.194 -4.185 4.375 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.787 -5.477 8.410 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.885 -2.940 6.504 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.447 -3.937 9.498 1.00 0.00 H new ATOM 422 N CYS A 31 -5.051 -7.415 1.338 1.00 0.00 N ATOM 423 CA CYS A 31 -5.213 -7.891 -0.033 1.00 0.00 C ATOM 424 C CYS A 31 -6.461 -7.301 -0.705 1.00 0.00 C ATOM 425 O CYS A 31 -6.499 -7.178 -1.926 1.00 0.00 O ATOM 426 CB CYS A 31 -5.289 -9.419 -0.014 1.00 0.00 C ATOM 427 SG CYS A 31 -3.845 -10.321 0.626 1.00 0.00 S ATOM 0 H CYS A 31 -5.692 -7.856 1.998 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.355 -7.562 -0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.156 -9.706 0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.475 -9.760 -1.033 1.00 0.00 H new ATOM 432 N SER A 32 -7.466 -6.896 0.074 1.00 0.00 N ATOM 433 CA SER A 32 -8.716 -6.326 -0.423 1.00 0.00 C ATOM 434 C SER A 32 -8.637 -4.802 -0.461 1.00 0.00 C ATOM 435 O SER A 32 -8.779 -4.122 0.558 1.00 0.00 O ATOM 436 CB SER A 32 -9.883 -6.805 0.444 1.00 0.00 C ATOM 437 OG SER A 32 -10.127 -8.163 0.149 1.00 0.00 O ATOM 0 H SER A 32 -7.431 -6.957 1.092 1.00 0.00 H new ATOM 0 HA SER A 32 -8.884 -6.668 -1.444 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.646 -6.683 1.501 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.773 -6.208 0.246 1.00 0.00 H new ATOM 0 HG SER A 32 -10.203 -8.671 0.984 1.00 0.00 H new HETATM 443 N NH2 A 33 -8.388 -4.258 -1.655 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -9.945 8.647 8.025 1.00 0.00 C HETATM 448 C2 NAG A 34 -9.644 7.301 7.384 1.00 0.00 C HETATM 449 C3 NAG A 34 -8.404 6.709 8.067 1.00 0.00 C HETATM 450 C4 NAG A 34 -7.208 7.667 7.896 1.00 0.00 C HETATM 451 C5 NAG A 34 -7.648 8.968 8.588 1.00 0.00 C HETATM 452 C6 NAG A 34 -6.553 10.051 8.593 1.00 0.00 C HETATM 453 C7 NAG A 34 -11.055 5.489 6.476 1.00 0.00 C HETATM 454 C8 NAG A 34 -12.264 4.633 6.704 1.00 0.00 C HETATM 455 N2 NAG A 34 -10.798 6.380 7.429 1.00 0.00 N HETATM 456 O1 NAG A 34 -10.963 9.264 7.308 1.00 0.00 O HETATM 457 O3 NAG A 34 -8.169 5.460 7.470 1.00 0.00 O HETATM 458 O4 NAG A 34 -5.950 7.177 8.433 1.00 0.00 O HETATM 459 O5 NAG A 34 -8.790 9.473 7.913 1.00 0.00 O HETATM 460 O6 NAG A 34 -5.597 9.835 9.614 1.00 0.00 O HETATM 461 O7 NAG A 34 -10.380 5.349 5.462 1.00 0.00 O HETATM 0 HO6 NAG A 34 -4.714 9.697 9.212 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.976 5.584 6.517 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -11.167 10.133 7.712 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -11.428 6.430 8.230 1.00 0.00 H new HETATM 0 H83 NAG A 34 -12.141 4.068 7.628 1.00 0.00 H new HETATM 0 H82 NAG A 34 -13.148 5.265 6.780 1.00 0.00 H new HETATM 0 H81 NAG A 34 -12.383 3.942 5.870 1.00 0.00 H new HETATM 0 H62 NAG A 34 -6.052 10.065 7.625 1.00 0.00 H new HETATM 0 H61 NAG A 34 -7.012 11.030 8.728 1.00 0.00 H new HETATM 0 H5 NAG A 34 -7.865 8.728 9.629 1.00 0.00 H new HETATM 0 H4 NAG A 34 -6.985 7.795 6.837 1.00 0.00 H new HETATM 0 H3 NAG A 34 -8.551 6.580 9.139 1.00 0.00 H new HETATM 0 H2 NAG A 34 -9.442 7.448 6.323 1.00 0.00 H new HETATM 0 H1 NAG A 34 -10.228 8.504 9.068 1.00 0.00 H new HETATM 476 C1 NAG A 35 -5.378 6.051 7.835 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.855 6.143 7.847 1.00 0.00 C HETATM 478 C3 NAG A 35 -3.295 4.772 7.461 1.00 0.00 C HETATM 479 C4 NAG A 35 -3.800 3.663 8.387 1.00 0.00 C HETATM 480 C5 NAG A 35 -5.318 3.673 8.221 1.00 0.00 C HETATM 481 C6 NAG A 35 -5.977 2.595 9.097 1.00 0.00 C HETATM 482 C7 NAG A 35 -3.121 8.426 7.211 1.00 0.00 C HETATM 483 C8 NAG A 35 -2.394 9.241 6.185 1.00 0.00 C HETATM 484 N2 NAG A 35 -3.335 7.158 6.906 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.896 4.885 7.521 1.00 0.00 O HETATM 486 O4 NAG A 35 -3.283 2.366 7.995 1.00 0.00 O HETATM 487 O5 NAG A 35 -5.838 4.936 8.609 1.00 0.00 O HETATM 488 O6 NAG A 35 -5.636 2.767 10.461 1.00 0.00 O HETATM 489 O7 NAG A 35 -3.480 8.931 8.265 1.00 0.00 O HETATM 0 HO6 NAG A 35 -6.069 2.070 10.997 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.580 5.435 6.774 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -3.127 6.858 5.954 1.00 0.00 H new HETATM 0 H83 NAG A 35 -1.411 8.806 6.005 1.00 0.00 H new HETATM 0 H82 NAG A 35 -2.964 9.248 5.256 1.00 0.00 H new HETATM 0 H81 NAG A 35 -2.278 10.262 6.547 1.00 0.00 H new HETATM 0 H62 NAG A 35 -7.060 2.640 8.981 1.00 0.00 H new HETATM 0 H61 NAG A 35 -5.661 1.607 8.762 1.00 0.00 H new HETATM 0 H5 NAG A 35 -5.537 3.473 7.172 1.00 0.00 H new HETATM 0 H4 NAG A 35 -3.479 3.833 9.415 1.00 0.00 H new HETATM 0 H3 NAG A 35 -3.628 4.493 6.462 1.00 0.00 H new HETATM 0 H2 NAG A 35 -3.542 6.444 8.847 1.00 0.00 H new HETATM 503 C1 NAG A 36 -2.504 1.691 8.937 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.047 0.374 8.316 1.00 0.00 C HETATM 505 C3 NAG A 36 -0.915 -0.232 9.154 1.00 0.00 C HETATM 506 C4 NAG A 36 0.217 0.791 9.320 1.00 0.00 C HETATM 507 C5 NAG A 36 -0.399 1.981 10.057 1.00 0.00 C HETATM 508 C6 NAG A 36 0.658 3.060 10.381 1.00 0.00 C HETATM 509 C7 NAG A 36 -3.696 -0.890 6.931 1.00 0.00 C HETATM 510 C8 NAG A 36 -4.911 -1.765 6.977 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.177 -0.562 8.112 1.00 0.00 N HETATM 512 O3 NAG A 36 -0.415 -1.362 8.473 1.00 0.00 O HETATM 513 O4 NAG A 36 1.330 0.236 10.064 1.00 0.00 O HETATM 514 O5 NAG A 36 -1.386 2.531 9.213 1.00 0.00 O HETATM 515 O6 NAG A 36 1.517 2.711 11.460 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.255 -0.511 5.849 1.00 0.00 O HETATM 0 HO6 NAG A 36 2.162 3.433 11.612 1.00 0.00 H new HETATM 0 HO4 NAG A 36 1.634 0.886 10.731 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -1.104 -2.059 8.446 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -3.590 -0.989 8.942 1.00 0.00 H new HETATM 0 H83 NAG A 36 -4.665 -2.703 7.474 1.00 0.00 H new HETATM 0 H82 NAG A 36 -5.703 -1.259 7.529 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.250 -1.970 5.962 1.00 0.00 H new HETATM 0 H62 NAG A 36 1.262 3.244 9.492 1.00 0.00 H new HETATM 0 H61 NAG A 36 0.150 3.994 10.620 1.00 0.00 H new HETATM 0 H5 NAG A 36 -0.820 1.643 11.004 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.623 1.087 8.353 1.00 0.00 H new HETATM 0 H3 NAG A 36 -1.293 -0.511 10.138 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.652 0.574 7.320 1.00 0.00 H new