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 180:sc= 1.02 USER MOD Set 1.2: A 36 NAG O3 : rot -84:sc= 1.28 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.21 K(o=2.3,f=0.9) USER MOD Set 2.2: A 15 ASN : amide:sc= 1.04 K(o=2.3,f=0.9) USER MOD Single : A 1 GLU N :NH3+ 151:sc= 2.65 (180deg=1.06) USER MOD Single : A 2 GLN : amide:sc= 1 K(o=1,f=-4.5!) USER MOD Single : A 6 GLN : amide:sc= 2.23 K(o=2.2,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 3.29 (180deg=3.1) USER MOD Single : A 19 SER OG : rot 174:sc= 3.56 USER MOD Single : A 20 GLN : amide:sc= 1.88! C(o=1.9!,f=-5.4!) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00975 USER MOD Single : A 27 THR OG1 : rot 102:sc= 1.23 USER MOD Single : A 32 SER OG : rot 19:sc= 1.19 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 63:sc= 0.54 USER MOD Single : A 34 NAG O6 : rot -120:sc= 1.18 USER MOD Single : A 35 NAG O3 : rot 157:sc= 1.76 USER MOD Single : A 35 NAG O6 : rot 180:sc= 0 USER MOD Single : A 36 NAG O4 : rot -141:sc= 0.352 USER MOD Single : A 36 NAG O6 : rot 180:sc= 0.413 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.709 5.115 5.077 1.00 0.00 N ATOM 2 CA GLU A 1 2.394 4.077 4.074 1.00 0.00 C ATOM 3 C GLU A 1 3.659 3.301 3.751 1.00 0.00 C ATOM 4 O GLU A 1 4.748 3.812 3.989 1.00 0.00 O ATOM 5 CB GLU A 1 1.814 4.686 2.789 1.00 0.00 C ATOM 6 CG GLU A 1 0.317 4.971 2.912 1.00 0.00 C ATOM 7 CD GLU A 1 0.026 6.221 3.731 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.360 6.197 4.937 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.496 7.188 3.136 1.00 0.00 O ATOM 0 H1 GLU A 1 2.064 5.922 4.956 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.595 4.721 6.032 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.690 5.434 4.950 1.00 0.00 H new ATOM 0 HA GLU A 1 1.639 3.412 4.493 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.341 5.612 2.557 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.986 4.004 1.956 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.111 5.086 1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.176 4.115 3.374 1.00 0.00 H new ATOM 18 N GLN A 2 3.517 2.095 3.202 1.00 0.00 N ATOM 19 CA GLN A 2 4.610 1.317 2.621 1.00 0.00 C ATOM 20 C GLN A 2 4.473 1.150 1.108 1.00 0.00 C ATOM 21 O GLN A 2 5.468 0.868 0.438 1.00 0.00 O ATOM 22 CB GLN A 2 4.602 -0.093 3.217 1.00 0.00 C ATOM 23 CG GLN A 2 5.013 -0.160 4.687 1.00 0.00 C ATOM 24 CD GLN A 2 4.536 -1.485 5.264 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.358 -1.636 5.564 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.393 -2.481 5.386 1.00 0.00 N ATOM 0 H GLN A 2 2.616 1.620 3.148 1.00 0.00 H new ATOM 0 HA GLN A 2 5.529 1.860 2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.601 -0.512 3.113 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.274 -0.724 2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.095 -0.074 4.782 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.578 0.672 5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.372 -2.345 5.134 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.077 -3.387 5.733 1.00 0.00 H new ATOM 35 N CYS A 3 3.261 1.243 0.552 1.00 0.00 N ATOM 36 CA CYS A 3 3.015 0.667 -0.763 1.00 0.00 C ATOM 37 C CYS A 3 1.841 1.284 -1.518 1.00 0.00 C ATOM 38 O CYS A 3 0.926 1.839 -0.921 1.00 0.00 O ATOM 39 CB CYS A 3 2.747 -0.830 -0.571 1.00 0.00 C ATOM 40 SG CYS A 3 1.265 -1.173 0.428 1.00 0.00 S ATOM 0 H CYS A 3 2.457 1.700 0.982 1.00 0.00 H new ATOM 0 HA CYS A 3 3.898 0.868 -1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.635 -1.300 -1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.613 -1.289 -0.094 1.00 0.00 H new ATOM 45 N GLY A 4 1.835 1.093 -2.839 1.00 0.00 N ATOM 46 CA GLY A 4 0.692 1.334 -3.716 1.00 0.00 C ATOM 47 C GLY A 4 0.083 2.734 -3.611 1.00 0.00 C ATOM 48 O GLY A 4 0.390 3.618 -4.410 1.00 0.00 O ATOM 0 H GLY A 4 2.655 0.755 -3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.002 1.165 -4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.081 0.599 -3.491 1.00 0.00 H new ATOM 52 N ARG A 5 -0.804 2.921 -2.631 1.00 0.00 N ATOM 53 CA ARG A 5 -1.532 4.168 -2.405 1.00 0.00 C ATOM 54 C ARG A 5 -0.609 5.199 -1.764 1.00 0.00 C ATOM 55 O ARG A 5 0.142 4.877 -0.849 1.00 0.00 O ATOM 56 CB ARG A 5 -2.751 3.910 -1.509 1.00 0.00 C ATOM 57 CG ARG A 5 -4.063 3.884 -2.306 1.00 0.00 C ATOM 58 CD ARG A 5 -5.244 4.092 -1.354 1.00 0.00 C ATOM 59 NE ARG A 5 -5.200 5.441 -0.774 1.00 0.00 N ATOM 60 CZ ARG A 5 -5.906 5.938 0.226 1.00 0.00 C ATOM 61 NH1 ARG A 5 -6.880 5.281 0.810 1.00 0.00 N ATOM 62 NH2 ARG A 5 -5.584 7.127 0.666 1.00 0.00 N ATOM 0 H ARG A 5 -1.040 2.192 -1.958 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.880 4.557 -3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.624 2.959 -0.991 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.808 4.685 -0.744 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.054 4.664 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.166 2.932 -2.827 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.182 3.950 -1.891 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.215 3.346 -0.560 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.532 6.082 -1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.122 4.341 0.495 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.395 5.710 1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.811 7.637 0.238 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.106 7.544 1.437 1.00 0.00 H new ATOM 76 N GLN A 6 -0.643 6.431 -2.277 1.00 0.00 N ATOM 77 CA GLN A 6 0.270 7.538 -1.979 1.00 0.00 C ATOM 78 C GLN A 6 1.719 7.231 -2.400 1.00 0.00 C ATOM 79 O GLN A 6 2.323 8.012 -3.129 1.00 0.00 O ATOM 80 CB GLN A 6 0.141 7.993 -0.514 1.00 0.00 C ATOM 81 CG GLN A 6 -1.240 8.590 -0.200 1.00 0.00 C ATOM 82 CD GLN A 6 -2.279 7.507 0.047 1.00 0.00 C ATOM 83 OE1 GLN A 6 -3.242 7.335 -0.695 1.00 0.00 O ATOM 84 NE2 GLN A 6 -2.112 6.747 1.104 1.00 0.00 N ATOM 0 H GLN A 6 -1.355 6.700 -2.956 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.032 8.388 -2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.324 7.143 0.144 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.911 8.734 -0.298 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.168 9.232 0.678 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.561 9.220 -1.030 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.310 6.895 1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.784 6.009 1.313 1.00 0.00 H new ATOM 93 N ALA A 7 2.257 6.061 -2.057 1.00 0.00 N ATOM 94 CA ALA A 7 3.571 5.575 -2.473 1.00 0.00 C ATOM 95 C ALA A 7 3.632 5.151 -3.958 1.00 0.00 C ATOM 96 O ALA A 7 4.151 4.084 -4.288 1.00 0.00 O ATOM 97 CB ALA A 7 3.975 4.438 -1.526 1.00 0.00 C ATOM 0 H ALA A 7 1.768 5.398 -1.456 1.00 0.00 H new ATOM 0 HA ALA A 7 4.286 6.394 -2.402 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.954 4.055 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.018 4.814 -0.504 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.240 3.636 -1.587 1.00 0.00 H new ATOM 103 N GLY A 8 3.119 5.991 -4.863 1.00 0.00 N ATOM 104 CA GLY A 8 3.374 5.922 -6.305 1.00 0.00 C ATOM 105 C GLY A 8 3.100 4.584 -6.998 1.00 0.00 C ATOM 106 O GLY A 8 3.721 4.297 -8.018 1.00 0.00 O ATOM 0 H GLY A 8 2.498 6.758 -4.605 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.768 6.686 -6.793 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.418 6.185 -6.477 1.00 0.00 H new ATOM 110 N GLY A 9 2.231 3.730 -6.455 1.00 0.00 N ATOM 111 CA GLY A 9 1.990 2.400 -7.016 1.00 0.00 C ATOM 112 C GLY A 9 3.047 1.361 -6.618 1.00 0.00 C ATOM 113 O GLY A 9 2.944 0.200 -7.006 1.00 0.00 O ATOM 0 H GLY A 9 1.680 3.938 -5.622 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.010 2.051 -6.691 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.958 2.474 -8.103 1.00 0.00 H new ATOM 117 N LYS A 10 4.062 1.738 -5.831 1.00 0.00 N ATOM 118 CA LYS A 10 5.194 0.870 -5.496 1.00 0.00 C ATOM 119 C LYS A 10 4.728 -0.281 -4.602 1.00 0.00 C ATOM 120 O LYS A 10 4.346 -0.038 -3.457 1.00 0.00 O ATOM 121 CB LYS A 10 6.287 1.744 -4.855 1.00 0.00 C ATOM 122 CG LYS A 10 7.701 1.148 -4.914 1.00 0.00 C ATOM 123 CD LYS A 10 8.007 0.023 -3.918 1.00 0.00 C ATOM 124 CE LYS A 10 7.854 0.476 -2.461 1.00 0.00 C ATOM 125 NZ LYS A 10 6.565 0.040 -1.883 1.00 0.00 N ATOM 0 H LYS A 10 4.120 2.663 -5.406 1.00 0.00 H new ATOM 0 HA LYS A 10 5.616 0.401 -6.384 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.295 2.714 -5.352 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.026 1.922 -3.812 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.870 0.768 -5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.418 1.953 -4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.339 -0.817 -4.107 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.024 -0.335 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.674 0.072 -1.867 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.927 1.562 -2.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.461 0.436 -0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.784 0.375 -2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.541 -0.998 -1.832 1.00 0.00 H new ATOM 139 N LEU A 11 4.748 -1.516 -5.105 1.00 0.00 N ATOM 140 CA LEU A 11 4.215 -2.703 -4.422 1.00 0.00 C ATOM 141 C LEU A 11 4.966 -3.076 -3.125 1.00 0.00 C ATOM 142 O LEU A 11 5.925 -2.421 -2.721 1.00 0.00 O ATOM 143 CB LEU A 11 4.196 -3.882 -5.413 1.00 0.00 C ATOM 144 CG LEU A 11 3.405 -3.610 -6.704 1.00 0.00 C ATOM 145 CD1 LEU A 11 3.405 -4.872 -7.565 1.00 0.00 C ATOM 146 CD2 LEU A 11 1.955 -3.228 -6.413 1.00 0.00 C ATOM 0 H LEU A 11 5.144 -1.727 -6.021 1.00 0.00 H new ATOM 0 HA LEU A 11 3.203 -2.462 -4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.223 -4.137 -5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.769 -4.753 -4.916 1.00 0.00 H new ATOM 0 HG LEU A 11 3.886 -2.778 -7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.846 -4.687 -8.482 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.431 -5.143 -7.814 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.938 -5.688 -7.014 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.432 -3.044 -7.351 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.465 -4.041 -5.877 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.932 -2.326 -5.802 1.00 0.00 H new ATOM 158 N CYS A 12 4.502 -4.123 -2.439 1.00 0.00 N ATOM 159 CA CYS A 12 5.067 -4.580 -1.169 1.00 0.00 C ATOM 160 C CYS A 12 6.243 -5.548 -1.353 1.00 0.00 C ATOM 161 O CYS A 12 6.439 -6.093 -2.438 1.00 0.00 O ATOM 162 CB CYS A 12 3.943 -5.254 -0.385 1.00 0.00 C ATOM 163 SG CYS A 12 2.783 -4.072 0.314 1.00 0.00 S ATOM 0 H CYS A 12 3.712 -4.685 -2.755 1.00 0.00 H new ATOM 0 HA CYS A 12 5.469 -3.721 -0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.407 -5.939 -1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.373 -5.853 0.417 1.00 0.00 H new ATOM 168 N PRO A 13 7.027 -5.788 -0.289 1.00 0.00 N ATOM 169 CA PRO A 13 8.189 -6.659 -0.356 1.00 0.00 C ATOM 170 C PRO A 13 7.829 -8.149 -0.282 1.00 0.00 C ATOM 171 O PRO A 13 6.714 -8.537 0.085 1.00 0.00 O ATOM 172 CB PRO A 13 9.065 -6.235 0.827 1.00 0.00 C ATOM 173 CG PRO A 13 8.038 -5.776 1.861 1.00 0.00 C ATOM 174 CD PRO A 13 6.973 -5.105 0.996 1.00 0.00 C ATOM 0 HA PRO A 13 8.699 -6.554 -1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.671 -7.061 1.198 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.751 -5.433 0.555 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.631 -6.613 2.428 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.471 -5.083 2.582 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.985 -5.197 1.448 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.174 -4.040 0.883 1.00 0.00 H new ATOM 182 N ASN A 14 8.834 -8.972 -0.610 1.00 0.00 N ATOM 183 CA ASN A 14 8.857 -10.436 -0.618 1.00 0.00 C ATOM 184 C ASN A 14 7.745 -11.061 -1.471 1.00 0.00 C ATOM 185 O ASN A 14 8.016 -11.648 -2.513 1.00 0.00 O ATOM 186 CB ASN A 14 8.881 -10.964 0.826 1.00 0.00 C ATOM 187 CG ASN A 14 9.536 -12.334 0.896 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.747 -12.439 0.990 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.785 -13.413 0.846 1.00 0.00 N ATOM 0 H ASN A 14 9.734 -8.592 -0.903 1.00 0.00 H new ATOM 0 HA ASN A 14 9.776 -10.752 -1.111 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.423 -10.265 1.463 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.863 -11.024 1.212 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.216 -14.337 0.886 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.772 -13.326 0.767 1.00 0.00 H new ATOM 196 N ASN A 15 6.501 -10.925 -1.019 1.00 0.00 N ATOM 197 CA ASN A 15 5.300 -11.429 -1.674 1.00 0.00 C ATOM 198 C ASN A 15 4.001 -10.843 -1.085 1.00 0.00 C ATOM 199 O ASN A 15 2.952 -11.478 -1.212 1.00 0.00 O ATOM 200 CB ASN A 15 5.299 -12.966 -1.585 1.00 0.00 C ATOM 201 CG ASN A 15 5.132 -13.457 -0.157 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.087 -13.811 0.517 1.00 0.00 O ATOM 203 ND2 ASN A 15 3.915 -13.458 0.346 1.00 0.00 N ATOM 0 H ASN A 15 6.295 -10.438 -0.147 1.00 0.00 H new ATOM 0 HA ASN A 15 5.323 -11.110 -2.716 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.492 -13.364 -2.201 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.233 -13.353 -1.994 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.761 -13.757 1.309 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.126 -13.160 -0.227 1.00 0.00 H new ATOM 210 N LEU A 16 4.049 -9.736 -0.333 1.00 0.00 N ATOM 211 CA LEU A 16 2.886 -9.325 0.445 1.00 0.00 C ATOM 212 C LEU A 16 1.875 -8.511 -0.369 1.00 0.00 C ATOM 213 O LEU A 16 2.170 -7.974 -1.436 1.00 0.00 O ATOM 214 CB LEU A 16 3.357 -8.543 1.676 1.00 0.00 C ATOM 215 CG LEU A 16 4.193 -9.363 2.667 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.522 -8.483 3.872 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.429 -10.578 3.190 1.00 0.00 C ATOM 0 H LEU A 16 4.862 -9.125 -0.250 1.00 0.00 H new ATOM 0 HA LEU A 16 2.358 -10.227 0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.945 -7.687 1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.484 -8.148 2.196 1.00 0.00 H new ATOM 0 HG LEU A 16 5.087 -9.703 2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.117 -9.052 4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.087 -7.611 3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.597 -8.157 4.348 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.058 -11.130 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.524 -10.247 3.700 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.159 -11.225 2.355 1.00 0.00 H new ATOM 229 N CYS A 17 0.676 -8.390 0.194 1.00 0.00 N ATOM 230 CA CYS A 17 -0.417 -7.580 -0.307 1.00 0.00 C ATOM 231 C CYS A 17 -0.333 -6.156 0.257 1.00 0.00 C ATOM 232 O CYS A 17 0.469 -5.892 1.152 1.00 0.00 O ATOM 233 CB CYS A 17 -1.721 -8.241 0.130 1.00 0.00 C ATOM 234 SG CYS A 17 -1.991 -9.932 -0.459 1.00 0.00 S ATOM 0 H CYS A 17 0.434 -8.881 1.055 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.367 -7.511 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.755 -8.247 1.219 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.551 -7.622 -0.211 1.00 0.00 H new ATOM 239 N CYS A 18 -1.183 -5.252 -0.240 1.00 0.00 N ATOM 240 CA CYS A 18 -1.143 -3.819 0.041 1.00 0.00 C ATOM 241 C CYS A 18 -2.566 -3.289 0.257 1.00 0.00 C ATOM 242 O CYS A 18 -3.475 -3.638 -0.490 1.00 0.00 O ATOM 243 CB CYS A 18 -0.488 -3.098 -1.143 1.00 0.00 C ATOM 244 SG CYS A 18 -0.269 -1.313 -0.906 1.00 0.00 S ATOM 0 H CYS A 18 -1.943 -5.510 -0.870 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.563 -3.638 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.486 -3.549 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.095 -3.262 -2.033 1.00 0.00 H new ATOM 249 N SER A 19 -2.755 -2.451 1.276 1.00 0.00 N ATOM 250 CA SER A 19 -4.070 -2.084 1.785 1.00 0.00 C ATOM 251 C SER A 19 -4.835 -1.107 0.901 1.00 0.00 C ATOM 252 O SER A 19 -4.298 -0.449 0.011 1.00 0.00 O ATOM 253 CB SER A 19 -3.941 -1.461 3.181 1.00 0.00 C ATOM 254 OG SER A 19 -3.449 -0.138 3.125 1.00 0.00 O ATOM 0 H SER A 19 -1.987 -2.004 1.776 1.00 0.00 H new ATOM 0 HA SER A 19 -4.637 -3.015 1.808 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.914 -1.466 3.672 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.274 -2.071 3.790 1.00 0.00 H new ATOM 0 HG SER A 19 -3.467 0.256 4.022 1.00 0.00 H new ATOM 260 N GLN A 20 -6.089 -0.889 1.294 1.00 0.00 N ATOM 261 CA GLN A 20 -6.961 0.165 0.797 1.00 0.00 C ATOM 262 C GLN A 20 -6.433 1.563 1.161 1.00 0.00 C ATOM 263 O GLN A 20 -7.014 2.561 0.730 1.00 0.00 O ATOM 264 CB GLN A 20 -8.387 -0.013 1.358 1.00 0.00 C ATOM 265 CG GLN A 20 -9.014 -1.407 1.154 1.00 0.00 C ATOM 266 CD GLN A 20 -8.472 -2.472 2.106 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.718 -2.185 3.029 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.772 -3.732 1.884 1.00 0.00 N ATOM 0 H GLN A 20 -6.542 -1.470 1.999 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.982 0.085 -0.290 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.368 0.204 2.426 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.036 0.729 0.893 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.094 -1.332 1.284 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.838 -1.727 0.127 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.399 -3.980 1.118 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.378 -4.462 2.477 1.00 0.00 H new ATOM 277 N TRP A 21 -5.344 1.663 1.941 1.00 0.00 N ATOM 278 CA TRP A 21 -4.748 2.942 2.311 1.00 0.00 C ATOM 279 C TRP A 21 -3.269 3.093 1.953 1.00 0.00 C ATOM 280 O TRP A 21 -2.823 4.226 1.807 1.00 0.00 O ATOM 281 CB TRP A 21 -5.021 3.251 3.788 1.00 0.00 C ATOM 282 CG TRP A 21 -5.734 4.552 3.947 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.070 4.696 4.080 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.188 5.899 3.840 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.388 6.043 4.044 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.269 6.826 3.853 1.00 0.00 C ATOM 287 CE3 TRP A 21 -3.890 6.431 3.710 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.078 8.207 3.692 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -3.687 7.812 3.541 1.00 0.00 C ATOM 290 CH2 TRP A 21 -4.774 8.696 3.499 1.00 0.00 C ATOM 0 H TRP A 21 -4.858 0.855 2.329 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.243 3.691 1.693 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.618 2.451 4.225 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.079 3.281 4.336 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.778 3.889 4.196 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.334 6.411 4.146 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.038 5.768 3.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -6.920 8.884 3.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -2.682 8.196 3.442 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -4.611 9.748 3.319 1.00 0.00 H new ATOM 301 N GLY A 22 -2.526 2.002 1.746 1.00 0.00 N ATOM 302 CA GLY A 22 -1.115 2.066 1.362 1.00 0.00 C ATOM 303 C GLY A 22 -0.171 1.224 2.212 1.00 0.00 C ATOM 304 O GLY A 22 1.019 1.532 2.276 1.00 0.00 O ATOM 0 H GLY A 22 -2.886 1.052 1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.023 1.749 0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.790 3.105 1.408 1.00 0.00 H new ATOM 308 N TRP A 23 -0.666 0.207 2.919 1.00 0.00 N ATOM 309 CA TRP A 23 0.134 -0.493 3.924 1.00 0.00 C ATOM 310 C TRP A 23 0.175 -1.997 3.657 1.00 0.00 C ATOM 311 O TRP A 23 -0.778 -2.539 3.112 1.00 0.00 O ATOM 312 CB TRP A 23 -0.496 -0.161 5.268 1.00 0.00 C ATOM 313 CG TRP A 23 -0.368 1.276 5.663 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.281 2.258 5.488 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.759 1.898 6.331 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.870 3.370 6.198 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.384 3.206 6.735 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.060 1.477 6.647 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.224 4.027 7.500 1.00 0.00 C ATOM 320 CZ3 TRP A 23 2.922 2.288 7.412 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.485 3.539 7.885 1.00 0.00 C ATOM 0 H TRP A 23 -1.616 -0.150 2.814 1.00 0.00 H new ATOM 0 HA TRP A 23 1.176 -0.173 3.900 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.553 -0.426 5.237 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.034 -0.781 6.037 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.180 2.185 4.894 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.432 4.214 6.310 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.406 0.515 6.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.908 5.018 7.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.922 1.948 7.636 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.115 4.122 8.541 1.00 0.00 H new ATOM 332 N CYS A 24 1.265 -2.689 4.000 1.00 0.00 N ATOM 333 CA CYS A 24 1.447 -4.061 3.526 1.00 0.00 C ATOM 334 C CYS A 24 0.815 -5.108 4.451 1.00 0.00 C ATOM 335 O CYS A 24 0.630 -4.874 5.644 1.00 0.00 O ATOM 336 CB CYS A 24 2.941 -4.341 3.323 1.00 0.00 C ATOM 337 SG CYS A 24 3.701 -3.370 1.994 1.00 0.00 S ATOM 0 H CYS A 24 2.017 -2.332 4.589 1.00 0.00 H new ATOM 0 HA CYS A 24 0.923 -4.148 2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.468 -4.137 4.255 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.075 -5.401 3.107 1.00 0.00 H new ATOM 342 N GLY A 25 0.534 -6.304 3.926 1.00 0.00 N ATOM 343 CA GLY A 25 0.008 -7.389 4.750 1.00 0.00 C ATOM 344 C GLY A 25 0.009 -8.749 4.057 1.00 0.00 C ATOM 345 O GLY A 25 0.145 -8.838 2.842 1.00 0.00 O ATOM 0 H GLY A 25 0.662 -6.542 2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.599 -7.457 5.664 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.012 -7.145 5.047 1.00 0.00 H new ATOM 349 N SER A 26 -0.164 -9.822 4.831 1.00 0.00 N ATOM 350 CA SER A 26 -0.187 -11.203 4.327 1.00 0.00 C ATOM 351 C SER A 26 -1.604 -11.755 4.176 1.00 0.00 C ATOM 352 O SER A 26 -1.764 -12.956 3.975 1.00 0.00 O ATOM 353 CB SER A 26 0.558 -12.124 5.304 1.00 0.00 C ATOM 354 OG SER A 26 1.766 -11.539 5.745 1.00 0.00 O ATOM 0 H SER A 26 -0.294 -9.759 5.841 1.00 0.00 H new ATOM 0 HA SER A 26 0.288 -11.179 3.346 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.079 -12.338 6.162 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.769 -13.077 4.819 1.00 0.00 H new ATOM 0 HG SER A 26 2.217 -12.148 6.367 1.00 0.00 H new ATOM 360 N THR A 27 -2.623 -10.926 4.405 1.00 0.00 N ATOM 361 CA THR A 27 -3.887 -11.378 4.980 1.00 0.00 C ATOM 362 C THR A 27 -5.091 -10.794 4.240 1.00 0.00 C ATOM 363 O THR A 27 -4.970 -9.820 3.503 1.00 0.00 O ATOM 364 CB THR A 27 -3.891 -10.935 6.446 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.684 -9.547 6.495 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.720 -11.535 7.224 1.00 0.00 C ATOM 0 H THR A 27 -2.595 -9.928 4.198 1.00 0.00 H new ATOM 0 HA THR A 27 -3.970 -12.461 4.892 1.00 0.00 H new ATOM 0 HB THR A 27 -4.841 -11.253 6.875 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.539 -9.094 6.649 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.759 -11.196 8.259 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.783 -12.623 7.196 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.781 -11.214 6.773 1.00 0.00 H new ATOM 374 N ASP A 28 -6.265 -11.399 4.411 1.00 0.00 N ATOM 375 CA ASP A 28 -7.424 -11.227 3.532 1.00 0.00 C ATOM 376 C ASP A 28 -7.911 -9.779 3.382 1.00 0.00 C ATOM 377 O ASP A 28 -8.323 -9.367 2.298 1.00 0.00 O ATOM 378 CB ASP A 28 -8.567 -12.109 4.058 1.00 0.00 C ATOM 379 CG ASP A 28 -8.121 -13.555 4.292 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.184 -13.728 5.110 1.00 0.00 O ATOM 381 OD2 ASP A 28 -8.702 -14.454 3.645 1.00 0.00 O ATOM 0 H ASP A 28 -6.443 -12.040 5.185 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.105 -11.525 2.533 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.946 -11.692 4.991 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.391 -12.096 3.345 1.00 0.00 H new ATOM 386 N GLU A 29 -7.826 -8.963 4.431 1.00 0.00 N ATOM 387 CA GLU A 29 -8.213 -7.559 4.352 1.00 0.00 C ATOM 388 C GLU A 29 -7.116 -6.736 3.676 1.00 0.00 C ATOM 389 O GLU A 29 -7.421 -5.884 2.846 1.00 0.00 O ATOM 390 CB GLU A 29 -8.611 -7.010 5.733 1.00 0.00 C ATOM 391 CG GLU A 29 -7.471 -6.665 6.705 1.00 0.00 C ATOM 392 CD GLU A 29 -6.646 -7.884 7.120 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.025 -8.497 6.215 1.00 0.00 O ATOM 394 OE2 GLU A 29 -6.603 -8.193 8.326 1.00 0.00 O ATOM 0 H GLU A 29 -7.491 -9.254 5.349 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.102 -7.476 3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.209 -6.111 5.580 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.256 -7.744 6.216 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.814 -5.931 6.239 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.890 -6.197 7.596 1.00 0.00 H new ATOM 401 N TYR A 30 -5.843 -7.043 3.942 1.00 0.00 N ATOM 402 CA TYR A 30 -4.721 -6.427 3.232 1.00 0.00 C ATOM 403 C TYR A 30 -4.586 -6.923 1.787 1.00 0.00 C ATOM 404 O TYR A 30 -3.981 -6.239 0.967 1.00 0.00 O ATOM 405 CB TYR A 30 -3.418 -6.644 4.011 1.00 0.00 C ATOM 406 CG TYR A 30 -3.261 -5.710 5.196 1.00 0.00 C ATOM 407 CD1 TYR A 30 -2.661 -4.451 5.020 1.00 0.00 C ATOM 408 CD2 TYR A 30 -3.743 -6.075 6.464 1.00 0.00 C ATOM 409 CE1 TYR A 30 -2.612 -3.536 6.090 1.00 0.00 C ATOM 410 CE2 TYR A 30 -3.755 -5.139 7.512 1.00 0.00 C ATOM 411 CZ TYR A 30 -3.204 -3.866 7.320 1.00 0.00 C ATOM 412 OH TYR A 30 -3.293 -2.938 8.311 1.00 0.00 O ATOM 0 H TYR A 30 -5.564 -7.721 4.651 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.927 -5.358 3.171 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.382 -7.675 4.363 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.573 -6.508 3.336 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.237 -4.185 4.063 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -4.105 -7.078 6.634 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -2.120 -2.583 5.965 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.189 -5.401 8.465 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.731 -3.335 9.092 1.00 0.00 H new ATOM 422 N CYS A 31 -5.166 -8.078 1.448 1.00 0.00 N ATOM 423 CA CYS A 31 -5.234 -8.607 0.091 1.00 0.00 C ATOM 424 C CYS A 31 -6.561 -8.278 -0.604 1.00 0.00 C ATOM 425 O CYS A 31 -6.648 -8.359 -1.828 1.00 0.00 O ATOM 426 CB CYS A 31 -5.007 -10.119 0.150 1.00 0.00 C ATOM 427 SG CYS A 31 -3.407 -10.659 0.816 1.00 0.00 S ATOM 0 H CYS A 31 -5.613 -8.686 2.134 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.457 -8.131 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.798 -10.562 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.113 -10.522 -0.857 1.00 0.00 H new ATOM 432 N SER A 32 -7.601 -7.898 0.141 1.00 0.00 N ATOM 433 CA SER A 32 -8.881 -7.439 -0.404 1.00 0.00 C ATOM 434 C SER A 32 -9.676 -6.692 0.661 1.00 0.00 C ATOM 435 O SER A 32 -10.109 -5.561 0.427 1.00 0.00 O ATOM 436 CB SER A 32 -9.696 -8.623 -0.932 1.00 0.00 C ATOM 437 OG SER A 32 -9.239 -8.993 -2.215 1.00 0.00 O ATOM 0 H SER A 32 -7.577 -7.901 1.161 1.00 0.00 H new ATOM 0 HA SER A 32 -8.676 -6.759 -1.231 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.609 -9.468 -0.249 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.752 -8.357 -0.976 1.00 0.00 H new ATOM 0 HG SER A 32 -8.340 -8.630 -2.360 1.00 0.00 H new HETATM 443 N NH2 A 33 -9.593 -7.180 1.900 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -9.068 10.589 7.004 1.00 0.00 C HETATM 448 C2 NAG A 34 -8.951 9.203 6.386 1.00 0.00 C HETATM 449 C3 NAG A 34 -7.974 8.380 7.236 1.00 0.00 C HETATM 450 C4 NAG A 34 -6.593 9.067 7.242 1.00 0.00 C HETATM 451 C5 NAG A 34 -6.854 10.434 7.893 1.00 0.00 C HETATM 452 C6 NAG A 34 -5.566 11.244 8.132 1.00 0.00 C HETATM 453 C7 NAG A 34 -10.561 7.700 5.257 1.00 0.00 C HETATM 454 C8 NAG A 34 -11.948 7.135 5.288 1.00 0.00 C HETATM 455 N2 NAG A 34 -10.264 8.538 6.243 1.00 0.00 N HETATM 456 O1 NAG A 34 -9.819 11.388 6.150 1.00 0.00 O HETATM 457 O3 NAG A 34 -7.920 7.088 6.684 1.00 0.00 O HETATM 458 O4 NAG A 34 -5.551 8.348 7.958 1.00 0.00 O HETATM 459 O5 NAG A 34 -7.772 11.172 7.100 1.00 0.00 O HETATM 460 O6 NAG A 34 -4.671 11.232 7.038 1.00 0.00 O HETATM 461 O7 NAG A 34 -9.788 7.387 4.358 1.00 0.00 O HETATM 0 HO6 NAG A 34 -3.817 10.841 7.318 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.556 7.135 5.776 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -9.905 12.286 6.533 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.982 8.734 6.941 1.00 0.00 H new HETATM 0 H83 NAG A 34 -12.095 6.582 6.216 1.00 0.00 H new HETATM 0 H82 NAG A 34 -12.673 7.947 5.230 1.00 0.00 H new HETATM 0 H81 NAG A 34 -12.087 6.464 4.440 1.00 0.00 H new HETATM 0 H62 NAG A 34 -5.834 12.276 8.358 1.00 0.00 H new HETATM 0 H61 NAG A 34 -5.057 10.847 9.010 1.00 0.00 H new HETATM 0 H5 NAG A 34 -7.282 10.248 8.878 1.00 0.00 H new HETATM 0 H4 NAG A 34 -6.204 9.123 6.225 1.00 0.00 H new HETATM 0 H3 NAG A 34 -8.301 8.311 8.274 1.00 0.00 H new HETATM 0 H2 NAG A 34 -8.565 9.292 5.370 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.529 10.513 7.989 1.00 0.00 H new HETATM 476 C1 NAG A 35 -5.140 7.118 7.447 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.637 6.920 7.650 1.00 0.00 C HETATM 478 C3 NAG A 35 -3.313 5.435 7.459 1.00 0.00 C HETATM 479 C4 NAG A 35 -4.179 4.499 8.298 1.00 0.00 C HETATM 480 C5 NAG A 35 -5.614 4.788 7.870 1.00 0.00 C HETATM 481 C6 NAG A 35 -6.602 3.845 8.587 1.00 0.00 C HETATM 482 C7 NAG A 35 -2.348 8.911 6.874 1.00 0.00 C HETATM 483 C8 NAG A 35 -1.401 9.419 5.831 1.00 0.00 C HETATM 484 N2 NAG A 35 -2.837 7.698 6.678 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.958 5.228 7.782 1.00 0.00 O HETATM 486 O4 NAG A 35 -3.829 3.135 7.969 1.00 0.00 O HETATM 487 O5 NAG A 35 -5.924 6.144 8.147 1.00 0.00 O HETATM 488 O6 NAG A 35 -6.362 3.754 9.981 1.00 0.00 O HETATM 489 O7 NAG A 35 -2.652 9.624 7.820 1.00 0.00 O HETATM 0 HO6 NAG A 35 -7.015 3.146 10.386 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.820 4.289 8.027 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -2.646 7.260 5.777 1.00 0.00 H new HETATM 0 H83 NAG A 35 -0.539 8.755 5.767 1.00 0.00 H new HETATM 0 H82 NAG A 35 -1.906 9.451 4.866 1.00 0.00 H new HETATM 0 H81 NAG A 35 -1.067 10.421 6.100 1.00 0.00 H new HETATM 0 H62 NAG A 35 -7.620 4.198 8.421 1.00 0.00 H new HETATM 0 H61 NAG A 35 -6.533 2.851 8.146 1.00 0.00 H new HETATM 0 H5 NAG A 35 -5.707 4.611 6.798 1.00 0.00 H new HETATM 0 H4 NAG A 35 -4.046 4.641 9.370 1.00 0.00 H new HETATM 0 H3 NAG A 35 -3.524 5.194 6.417 1.00 0.00 H new HETATM 0 H2 NAG A 35 -3.384 7.265 8.653 1.00 0.00 H new HETATM 503 C1 NAG A 36 -3.240 2.343 8.951 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.885 1.024 8.281 1.00 0.00 C HETATM 505 C3 NAG A 36 -1.943 0.201 9.160 1.00 0.00 C HETATM 506 C4 NAG A 36 -0.732 1.025 9.622 1.00 0.00 C HETATM 507 C5 NAG A 36 -1.281 2.285 10.304 1.00 0.00 C HETATM 508 C6 NAG A 36 -0.149 3.183 10.844 1.00 0.00 C HETATM 509 C7 NAG A 36 -4.539 0.064 6.685 1.00 0.00 C HETATM 510 C8 NAG A 36 -5.767 -0.785 6.570 1.00 0.00 C HETATM 511 N2 NAG A 36 -4.092 0.249 7.919 1.00 0.00 N HETATM 512 O3 NAG A 36 -1.531 -0.887 8.358 1.00 0.00 O HETATM 513 O4 NAG A 36 0.091 0.262 10.540 1.00 0.00 O HETATM 514 O5 NAG A 36 -2.042 3.009 9.346 1.00 0.00 O HETATM 515 O6 NAG A 36 0.410 2.694 12.048 1.00 0.00 O HETATM 516 O7 NAG A 36 -4.013 0.531 5.679 1.00 0.00 O HETATM 0 HO6 NAG A 36 1.122 3.297 12.346 1.00 0.00 H new HETATM 0 HO4 NAG A 36 0.420 0.851 11.251 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -2.204 -1.598 8.400 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -4.622 -0.177 8.679 1.00 0.00 H new HETATM 0 H83 NAG A 36 -5.564 -1.776 6.977 1.00 0.00 H new HETATM 0 H82 NAG A 36 -6.582 -0.324 7.128 1.00 0.00 H new HETATM 0 H81 NAG A 36 -6.050 -0.875 5.521 1.00 0.00 H new HETATM 0 H62 NAG A 36 0.635 3.264 10.091 1.00 0.00 H new HETATM 0 H61 NAG A 36 -0.536 4.188 11.010 1.00 0.00 H new HETATM 0 H5 NAG A 36 -1.896 1.986 11.153 1.00 0.00 H new HETATM 0 H4 NAG A 36 -0.100 1.289 8.774 1.00 0.00 H new HETATM 0 H3 NAG A 36 -2.444 -0.129 10.070 1.00 0.00 H new HETATM 0 H2 NAG A 36 -2.364 1.259 7.353 1.00 0.00 H new