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= 1.08 USER MOD Set 1.2: A 36 NAG O3 : rot -67:sc= 1.31 USER MOD Single : A 1 GLU N :NH3+ 153:sc= 2.16 (180deg=0.826) USER MOD Single : A 2 GLN : amide:sc= -0.47 K(o=-0.47,f=-5.8!) USER MOD Single : A 6 GLN : amide:sc= 0.513 K(o=0.51,f=-13!) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= 2.37 (180deg=1.67) USER MOD Single : A 14 ASN : amide:sc=-0.000931 X(o=-0.00093,f=-0.33) USER MOD Single : A 15 ASN : amide:sc= 0.36 X(o=0.36,f=-0.14) USER MOD Single : A 19 SER OG : rot 179:sc= 2.74 USER MOD Single : A 20 GLN : amide:sc= -0.632 K(o=-0.63,f=-5.1!) USER MOD Single : A 26 SER OG : rot -160:sc= 0.583 USER MOD Single : A 27 THR OG1 : rot 173:sc= 1.24 USER MOD Single : A 32 SER OG : rot 113:sc= 1.28 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 65:sc= 0.611 USER MOD Single : A 34 NAG O6 : rot 123:sc= 1.22 USER MOD Single : A 35 NAG O3 : rot -52:sc= 1.91 USER MOD Single : A 35 NAG O6 : rot 180:sc= 0 USER MOD Single : A 36 NAG O4 : rot -129:sc= 0.521 USER MOD Single : A 36 NAG O6 : rot 180:sc= 0.611 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.191 5.397 4.303 1.00 0.00 N ATOM 2 CA GLU A 1 1.821 4.261 3.435 1.00 0.00 C ATOM 3 C GLU A 1 3.085 3.570 2.954 1.00 0.00 C ATOM 4 O GLU A 1 4.162 4.139 3.088 1.00 0.00 O ATOM 5 CB GLU A 1 0.955 4.704 2.250 1.00 0.00 C ATOM 6 CG GLU A 1 -0.530 4.703 2.612 1.00 0.00 C ATOM 7 CD GLU A 1 -0.947 5.878 3.491 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.292 6.095 4.536 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.947 6.549 3.161 1.00 0.00 O ATOM 0 H1 GLU A 1 1.444 6.120 4.267 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.303 5.064 5.282 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.087 5.809 3.973 1.00 0.00 H new ATOM 0 HA GLU A 1 1.221 3.562 4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.253 5.704 1.933 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.125 4.038 1.404 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.119 4.720 1.695 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.769 3.773 3.127 1.00 0.00 H new ATOM 18 N GLN A 2 2.948 2.359 2.417 1.00 0.00 N ATOM 19 CA GLN A 2 4.051 1.514 1.967 1.00 0.00 C ATOM 20 C GLN A 2 3.927 1.114 0.492 1.00 0.00 C ATOM 21 O GLN A 2 4.938 0.992 -0.194 1.00 0.00 O ATOM 22 CB GLN A 2 4.054 0.267 2.858 1.00 0.00 C ATOM 23 CG GLN A 2 5.209 -0.699 2.575 1.00 0.00 C ATOM 24 CD GLN A 2 5.117 -1.945 3.450 1.00 0.00 C ATOM 25 OE1 GLN A 2 4.095 -2.207 4.079 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.177 -2.739 3.482 1.00 0.00 N ATOM 0 H GLN A 2 2.035 1.925 2.279 1.00 0.00 H new ATOM 0 HA GLN A 2 4.985 2.070 2.048 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.102 0.579 3.901 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.110 -0.263 2.727 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.195 -0.988 1.524 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.159 -0.196 2.754 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.012 -2.496 2.949 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.158 -3.593 4.039 1.00 0.00 H new ATOM 35 N CYS A 3 2.706 0.911 -0.005 1.00 0.00 N ATOM 36 CA CYS A 3 2.473 0.319 -1.320 1.00 0.00 C ATOM 37 C CYS A 3 1.298 0.970 -2.054 1.00 0.00 C ATOM 38 O CYS A 3 0.387 1.526 -1.445 1.00 0.00 O ATOM 39 CB CYS A 3 2.254 -1.189 -1.135 1.00 0.00 C ATOM 40 SG CYS A 3 1.009 -1.635 0.115 1.00 0.00 S ATOM 0 H CYS A 3 1.851 1.153 0.495 1.00 0.00 H new ATOM 0 HA CYS A 3 3.346 0.496 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.957 -1.618 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.204 -1.648 -0.861 1.00 0.00 H new ATOM 45 N GLY A 4 1.323 0.886 -3.385 1.00 0.00 N ATOM 46 CA GLY A 4 0.320 1.439 -4.290 1.00 0.00 C ATOM 47 C GLY A 4 -0.052 2.897 -4.006 1.00 0.00 C ATOM 48 O GLY A 4 0.631 3.824 -4.451 1.00 0.00 O ATOM 0 H GLY A 4 2.076 0.410 -3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.690 1.364 -5.313 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.581 0.829 -4.231 1.00 0.00 H new ATOM 52 N ARG A 5 -1.170 3.108 -3.308 1.00 0.00 N ATOM 53 CA ARG A 5 -1.798 4.415 -3.152 1.00 0.00 C ATOM 54 C ARG A 5 -1.143 5.226 -2.029 1.00 0.00 C ATOM 55 O ARG A 5 -0.639 4.667 -1.061 1.00 0.00 O ATOM 56 CB ARG A 5 -3.304 4.214 -2.948 1.00 0.00 C ATOM 57 CG ARG A 5 -3.638 3.350 -1.722 1.00 0.00 C ATOM 58 CD ARG A 5 -5.128 3.392 -1.369 1.00 0.00 C ATOM 59 NE ARG A 5 -5.537 4.753 -1.002 1.00 0.00 N ATOM 60 CZ ARG A 5 -6.481 5.153 -0.167 1.00 0.00 C ATOM 61 NH1 ARG A 5 -7.370 4.347 0.357 1.00 0.00 N ATOM 62 NH2 ARG A 5 -6.505 6.417 0.162 1.00 0.00 N ATOM 0 H ARG A 5 -1.670 2.360 -2.828 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.650 5.007 -4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.783 5.187 -2.840 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.726 3.748 -3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.342 2.319 -1.915 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.055 3.694 -0.868 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.718 3.046 -2.218 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.330 2.711 -0.542 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.016 5.501 -1.459 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.357 3.354 0.126 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.076 4.713 0.996 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.811 7.057 -0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.218 6.764 0.804 1.00 0.00 H new ATOM 76 N GLN A 6 -1.097 6.550 -2.201 1.00 0.00 N ATOM 77 CA GLN A 6 -0.303 7.536 -1.452 1.00 0.00 C ATOM 78 C GLN A 6 1.214 7.283 -1.500 1.00 0.00 C ATOM 79 O GLN A 6 1.974 8.214 -1.738 1.00 0.00 O ATOM 80 CB GLN A 6 -0.800 7.699 -0.008 1.00 0.00 C ATOM 81 CG GLN A 6 -2.249 8.200 0.078 1.00 0.00 C ATOM 82 CD GLN A 6 -3.235 7.053 -0.049 1.00 0.00 C ATOM 83 OE1 GLN A 6 -4.083 7.013 -0.934 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.150 6.098 0.849 1.00 0.00 N ATOM 0 H GLN A 6 -1.658 6.999 -2.925 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.462 8.481 -1.971 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.722 6.741 0.507 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.149 8.398 0.517 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.404 8.712 1.028 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.432 8.929 -0.711 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.439 6.146 1.579 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.795 5.308 0.816 1.00 0.00 H new ATOM 93 N ALA A 7 1.674 6.037 -1.349 1.00 0.00 N ATOM 94 CA ALA A 7 3.075 5.675 -1.534 1.00 0.00 C ATOM 95 C ALA A 7 3.535 5.870 -2.986 1.00 0.00 C ATOM 96 O ALA A 7 4.697 6.191 -3.235 1.00 0.00 O ATOM 97 CB ALA A 7 3.271 4.225 -1.083 1.00 0.00 C ATOM 0 H ALA A 7 1.078 5.250 -1.093 1.00 0.00 H new ATOM 0 HA ALA A 7 3.692 6.337 -0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.315 3.941 -1.216 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.000 4.131 -0.031 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.637 3.569 -1.680 1.00 0.00 H new ATOM 103 N GLY A 8 2.632 5.698 -3.953 1.00 0.00 N ATOM 104 CA GLY A 8 2.885 6.030 -5.351 1.00 0.00 C ATOM 105 C GLY A 8 3.472 4.854 -6.121 1.00 0.00 C ATOM 106 O GLY A 8 4.640 4.872 -6.502 1.00 0.00 O ATOM 0 H GLY A 8 1.699 5.322 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.954 6.344 -5.823 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.570 6.876 -5.404 1.00 0.00 H new ATOM 110 N GLY A 9 2.663 3.817 -6.331 1.00 0.00 N ATOM 111 CA GLY A 9 2.944 2.741 -7.280 1.00 0.00 C ATOM 112 C GLY A 9 3.962 1.696 -6.818 1.00 0.00 C ATOM 113 O GLY A 9 4.219 0.744 -7.550 1.00 0.00 O ATOM 0 H GLY A 9 1.778 3.699 -5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.008 2.232 -7.511 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.303 3.185 -8.208 1.00 0.00 H new ATOM 117 N LYS A 10 4.541 1.823 -5.618 1.00 0.00 N ATOM 118 CA LYS A 10 5.452 0.793 -5.107 1.00 0.00 C ATOM 119 C LYS A 10 4.688 -0.501 -4.824 1.00 0.00 C ATOM 120 O LYS A 10 3.578 -0.471 -4.292 1.00 0.00 O ATOM 121 CB LYS A 10 6.196 1.270 -3.846 1.00 0.00 C ATOM 122 CG LYS A 10 7.561 1.892 -4.176 1.00 0.00 C ATOM 123 CD LYS A 10 7.482 3.197 -4.974 1.00 0.00 C ATOM 124 CE LYS A 10 6.856 4.294 -4.112 1.00 0.00 C ATOM 125 NZ LYS A 10 6.685 5.553 -4.869 1.00 0.00 N ATOM 0 H LYS A 10 4.398 2.615 -4.992 1.00 0.00 H new ATOM 0 HA LYS A 10 6.200 0.599 -5.876 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.583 2.002 -3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.337 0.427 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.096 2.081 -3.245 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.150 1.169 -4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.479 3.499 -5.295 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.888 3.047 -5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.888 3.958 -3.741 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.485 4.476 -3.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.137 6.229 -4.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.618 5.958 -5.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.179 5.358 -5.756 1.00 0.00 H new ATOM 139 N LEU A 11 5.306 -1.636 -5.149 1.00 0.00 N ATOM 140 CA LEU A 11 4.813 -2.953 -4.763 1.00 0.00 C ATOM 141 C LEU A 11 5.305 -3.296 -3.351 1.00 0.00 C ATOM 142 O LEU A 11 6.037 -2.528 -2.732 1.00 0.00 O ATOM 143 CB LEU A 11 5.267 -3.995 -5.798 1.00 0.00 C ATOM 144 CG LEU A 11 4.840 -3.662 -7.237 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.291 -4.787 -8.166 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.324 -3.518 -7.361 1.00 0.00 C ATOM 0 H LEU A 11 6.169 -1.665 -5.692 1.00 0.00 H new ATOM 0 HA LEU A 11 3.723 -2.955 -4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.353 -4.082 -5.761 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.860 -4.968 -5.523 1.00 0.00 H new ATOM 0 HG LEU A 11 5.303 -2.713 -7.509 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.991 -4.557 -9.188 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.376 -4.885 -8.119 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.829 -5.724 -7.854 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.064 -3.283 -8.393 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.845 -4.453 -7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.980 -2.716 -6.708 1.00 0.00 H new ATOM 158 N CYS A 12 4.900 -4.453 -2.832 1.00 0.00 N ATOM 159 CA CYS A 12 5.283 -4.876 -1.495 1.00 0.00 C ATOM 160 C CYS A 12 6.561 -5.717 -1.497 1.00 0.00 C ATOM 161 O CYS A 12 6.867 -6.392 -2.480 1.00 0.00 O ATOM 162 CB CYS A 12 4.122 -5.676 -0.914 1.00 0.00 C ATOM 163 SG CYS A 12 2.760 -4.618 -0.393 1.00 0.00 S ATOM 0 H CYS A 12 4.302 -5.116 -3.325 1.00 0.00 H new ATOM 0 HA CYS A 12 5.496 -3.996 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.764 -6.386 -1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.474 -6.258 -0.062 1.00 0.00 H new ATOM 168 N PRO A 13 7.286 -5.733 -0.370 1.00 0.00 N ATOM 169 CA PRO A 13 8.417 -6.618 -0.180 1.00 0.00 C ATOM 170 C PRO A 13 7.933 -8.042 0.110 1.00 0.00 C ATOM 171 O PRO A 13 6.733 -8.314 0.213 1.00 0.00 O ATOM 172 CB PRO A 13 9.183 -6.013 0.998 1.00 0.00 C ATOM 173 CG PRO A 13 8.059 -5.435 1.859 1.00 0.00 C ATOM 174 CD PRO A 13 7.049 -4.941 0.824 1.00 0.00 C ATOM 0 HA PRO A 13 9.052 -6.700 -1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.761 -6.765 1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.884 -5.243 0.675 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.626 -6.189 2.517 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.414 -4.624 2.495 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.028 -5.070 1.182 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.184 -3.879 0.622 1.00 0.00 H new ATOM 182 N ASN A 14 8.880 -8.979 0.200 1.00 0.00 N ATOM 183 CA ASN A 14 8.669 -10.356 0.660 1.00 0.00 C ATOM 184 C ASN A 14 7.626 -11.177 -0.131 1.00 0.00 C ATOM 185 O ASN A 14 7.407 -12.336 0.214 1.00 0.00 O ATOM 186 CB ASN A 14 8.357 -10.331 2.166 1.00 0.00 C ATOM 187 CG ASN A 14 9.348 -9.481 2.940 1.00 0.00 C ATOM 188 OD1 ASN A 14 9.034 -8.389 3.384 1.00 0.00 O ATOM 189 ND2 ASN A 14 10.577 -9.936 3.075 1.00 0.00 N ATOM 0 H ASN A 14 9.850 -8.794 -0.054 1.00 0.00 H new ATOM 0 HA ASN A 14 9.598 -10.892 0.466 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.350 -9.944 2.321 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.371 -11.349 2.556 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.279 -9.373 3.556 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.826 -10.851 2.699 1.00 0.00 H new ATOM 196 N ASN A 15 7.034 -10.617 -1.197 1.00 0.00 N ATOM 197 CA ASN A 15 5.955 -11.154 -2.032 1.00 0.00 C ATOM 198 C ASN A 15 4.560 -10.863 -1.452 1.00 0.00 C ATOM 199 O ASN A 15 3.599 -11.530 -1.829 1.00 0.00 O ATOM 200 CB ASN A 15 6.124 -12.652 -2.358 1.00 0.00 C ATOM 201 CG ASN A 15 7.494 -13.013 -2.903 1.00 0.00 C ATOM 202 OD1 ASN A 15 7.761 -12.922 -4.089 1.00 0.00 O ATOM 203 ND2 ASN A 15 8.390 -13.452 -2.042 1.00 0.00 N ATOM 0 H ASN A 15 7.326 -9.696 -1.523 1.00 0.00 H new ATOM 0 HA ASN A 15 6.034 -10.619 -2.978 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.939 -13.233 -1.455 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.366 -12.943 -3.086 1.00 0.00 H new ATOM 0 HD21 ASN A 15 9.319 -13.720 -2.365 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.154 -13.523 -1.052 1.00 0.00 H new ATOM 210 N LEU A 16 4.418 -9.921 -0.509 1.00 0.00 N ATOM 211 CA LEU A 16 3.123 -9.719 0.131 1.00 0.00 C ATOM 212 C LEU A 16 2.120 -8.921 -0.719 1.00 0.00 C ATOM 213 O LEU A 16 2.467 -8.283 -1.711 1.00 0.00 O ATOM 214 CB LEU A 16 3.318 -9.054 1.498 1.00 0.00 C ATOM 215 CG LEU A 16 4.141 -9.877 2.495 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.152 -9.142 3.832 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.556 -11.267 2.739 1.00 0.00 C ATOM 0 H LEU A 16 5.164 -9.306 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 16 2.682 -10.708 0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.806 -8.090 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.339 -8.853 1.933 1.00 0.00 H new ATOM 0 HG LEU A 16 5.139 -9.996 2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.734 -9.713 4.556 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.600 -8.157 3.702 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.130 -9.031 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.180 -11.804 3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.547 -11.172 3.139 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.523 -11.818 1.799 1.00 0.00 H new ATOM 229 N CYS A 17 0.864 -8.928 -0.275 1.00 0.00 N ATOM 230 CA CYS A 17 -0.211 -8.081 -0.782 1.00 0.00 C ATOM 231 C CYS A 17 -0.229 -6.736 -0.041 1.00 0.00 C ATOM 232 O CYS A 17 0.606 -6.491 0.827 1.00 0.00 O ATOM 233 CB CYS A 17 -1.533 -8.837 -0.633 1.00 0.00 C ATOM 234 SG CYS A 17 -2.785 -8.554 -1.904 1.00 0.00 S ATOM 0 H CYS A 17 0.557 -9.547 0.475 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.053 -7.855 -1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.312 -9.904 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.966 -8.577 0.333 1.00 0.00 H new ATOM 239 N CYS A 18 -1.188 -5.875 -0.382 1.00 0.00 N ATOM 240 CA CYS A 18 -1.287 -4.475 0.027 1.00 0.00 C ATOM 241 C CYS A 18 -2.717 -4.152 0.488 1.00 0.00 C ATOM 242 O CYS A 18 -3.665 -4.790 0.041 1.00 0.00 O ATOM 243 CB CYS A 18 -0.896 -3.607 -1.179 1.00 0.00 C ATOM 244 SG CYS A 18 -0.759 -1.823 -0.874 1.00 0.00 S ATOM 0 H CYS A 18 -1.961 -6.153 -0.986 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.620 -4.275 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.061 -3.963 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.633 -3.764 -1.967 1.00 0.00 H new ATOM 249 N SER A 19 -2.896 -3.156 1.355 1.00 0.00 N ATOM 250 CA SER A 19 -4.209 -2.774 1.867 1.00 0.00 C ATOM 251 C SER A 19 -4.909 -1.769 0.961 1.00 0.00 C ATOM 252 O SER A 19 -4.273 -0.909 0.352 1.00 0.00 O ATOM 253 CB SER A 19 -4.081 -2.167 3.271 1.00 0.00 C ATOM 254 OG SER A 19 -3.576 -0.845 3.266 1.00 0.00 O ATOM 0 H SER A 19 -2.131 -2.590 1.723 1.00 0.00 H new ATOM 0 HA SER A 19 -4.809 -3.684 1.902 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.059 -2.173 3.752 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.426 -2.796 3.873 1.00 0.00 H new ATOM 0 HG SER A 19 -3.528 -0.510 4.186 1.00 0.00 H new ATOM 260 N GLN A 20 -6.243 -1.791 0.981 1.00 0.00 N ATOM 261 CA GLN A 20 -7.102 -0.726 0.461 1.00 0.00 C ATOM 262 C GLN A 20 -6.709 0.690 0.905 1.00 0.00 C ATOM 263 O GLN A 20 -7.152 1.641 0.262 1.00 0.00 O ATOM 264 CB GLN A 20 -8.574 -0.991 0.824 1.00 0.00 C ATOM 265 CG GLN A 20 -8.925 -0.786 2.309 1.00 0.00 C ATOM 266 CD GLN A 20 -7.944 -1.436 3.278 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.204 -0.754 3.972 1.00 0.00 O ATOM 268 NE2 GLN A 20 -7.844 -2.751 3.297 1.00 0.00 N ATOM 0 H GLN A 20 -6.770 -2.572 1.370 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.963 -0.754 -0.620 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.204 -0.335 0.223 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.823 -2.015 0.545 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.969 0.283 2.516 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.921 -1.188 2.494 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.463 -3.318 2.717 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.148 -3.201 3.892 1.00 0.00 H new ATOM 277 N TRP A 21 -5.891 0.866 1.954 1.00 0.00 N ATOM 278 CA TRP A 21 -5.325 2.174 2.287 1.00 0.00 C ATOM 279 C TRP A 21 -3.875 2.387 1.848 1.00 0.00 C ATOM 280 O TRP A 21 -3.527 3.539 1.602 1.00 0.00 O ATOM 281 CB TRP A 21 -5.556 2.540 3.761 1.00 0.00 C ATOM 282 CG TRP A 21 -6.492 3.706 3.885 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.810 3.657 4.192 1.00 0.00 C ATOM 284 CD2 TRP A 21 -6.215 5.101 3.558 1.00 0.00 C ATOM 285 NE1 TRP A 21 -8.358 4.922 4.054 1.00 0.00 N ATOM 286 CE2 TRP A 21 -7.431 5.836 3.607 1.00 0.00 C ATOM 287 CE3 TRP A 21 -5.055 5.818 3.214 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -7.505 7.196 3.265 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -5.104 7.196 2.933 1.00 0.00 C ATOM 290 CH2 TRP A 21 -6.327 7.880 2.917 1.00 0.00 C ATOM 0 H TRP A 21 -5.609 0.115 2.584 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.888 2.881 1.677 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.966 1.681 4.293 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.604 2.782 4.233 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -8.349 2.772 4.496 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -9.331 5.149 4.259 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -4.108 5.301 3.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.455 7.710 3.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -4.189 7.732 2.727 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -6.364 8.923 2.640 1.00 0.00 H new ATOM 301 N GLY A 22 -3.057 1.344 1.663 1.00 0.00 N ATOM 302 CA GLY A 22 -1.680 1.520 1.179 1.00 0.00 C ATOM 303 C GLY A 22 -0.594 0.720 1.893 1.00 0.00 C ATOM 304 O GLY A 22 0.567 1.126 1.831 1.00 0.00 O ATOM 0 H GLY A 22 -3.321 0.375 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.655 1.258 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.427 2.578 1.252 1.00 0.00 H new ATOM 308 N TRP A 23 -0.916 -0.351 2.622 1.00 0.00 N ATOM 309 CA TRP A 23 0.047 -0.968 3.543 1.00 0.00 C ATOM 310 C TRP A 23 0.188 -2.477 3.310 1.00 0.00 C ATOM 311 O TRP A 23 -0.802 -3.119 2.976 1.00 0.00 O ATOM 312 CB TRP A 23 -0.456 -0.641 4.943 1.00 0.00 C ATOM 313 CG TRP A 23 -0.393 0.818 5.289 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.379 1.740 5.172 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.762 1.537 5.796 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.955 2.910 5.779 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.369 2.856 6.140 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.104 1.192 6.020 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.246 3.776 6.727 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.009 2.107 6.591 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.576 3.393 6.967 1.00 0.00 C ATOM 0 H TRP A 23 -1.828 -0.807 2.595 1.00 0.00 H new ATOM 0 HA TRP A 23 1.052 -0.576 3.386 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.487 -0.982 5.036 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.132 -1.202 5.669 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.333 1.588 4.688 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.556 3.718 5.939 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.449 0.205 5.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.905 4.766 6.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.040 1.821 6.741 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.263 4.081 7.437 1.00 0.00 H new ATOM 332 N CYS A 24 1.380 -3.076 3.449 1.00 0.00 N ATOM 333 CA CYS A 24 1.542 -4.467 3.006 1.00 0.00 C ATOM 334 C CYS A 24 1.044 -5.504 4.022 1.00 0.00 C ATOM 335 O CYS A 24 0.942 -5.212 5.216 1.00 0.00 O ATOM 336 CB CYS A 24 3.001 -4.722 2.625 1.00 0.00 C ATOM 337 SG CYS A 24 3.551 -3.699 1.237 1.00 0.00 S ATOM 0 H CYS A 24 2.213 -2.642 3.847 1.00 0.00 H new ATOM 0 HA CYS A 24 0.906 -4.595 2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.637 -4.527 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.126 -5.774 2.368 1.00 0.00 H new ATOM 342 N GLY A 25 0.776 -6.737 3.565 1.00 0.00 N ATOM 343 CA GLY A 25 0.390 -7.812 4.479 1.00 0.00 C ATOM 344 C GLY A 25 0.050 -9.192 3.911 1.00 0.00 C ATOM 345 O GLY A 25 0.538 -10.180 4.448 1.00 0.00 O ATOM 0 H GLY A 25 0.820 -7.008 2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.203 -7.943 5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.477 -7.467 5.043 1.00 0.00 H new ATOM 349 N SER A 26 -0.818 -9.284 2.902 1.00 0.00 N ATOM 350 CA SER A 26 -1.410 -10.552 2.414 1.00 0.00 C ATOM 351 C SER A 26 -2.505 -11.130 3.314 1.00 0.00 C ATOM 352 O SER A 26 -2.833 -12.308 3.198 1.00 0.00 O ATOM 353 CB SER A 26 -0.381 -11.651 2.124 1.00 0.00 C ATOM 354 OG SER A 26 0.556 -11.210 1.171 1.00 0.00 O ATOM 0 H SER A 26 -1.142 -8.468 2.384 1.00 0.00 H new ATOM 0 HA SER A 26 -1.868 -10.244 1.474 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.132 -11.930 3.045 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.887 -12.544 1.758 1.00 0.00 H new ATOM 0 HG SER A 26 0.997 -11.984 0.763 1.00 0.00 H new ATOM 360 N THR A 27 -3.079 -10.325 4.204 1.00 0.00 N ATOM 361 CA THR A 27 -4.274 -10.698 4.968 1.00 0.00 C ATOM 362 C THR A 27 -5.524 -10.323 4.162 1.00 0.00 C ATOM 363 O THR A 27 -5.437 -10.252 2.940 1.00 0.00 O ATOM 364 CB THR A 27 -4.229 -10.017 6.330 1.00 0.00 C ATOM 365 OG1 THR A 27 -4.381 -8.638 6.143 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.895 -10.249 7.044 1.00 0.00 C ATOM 0 H THR A 27 -2.730 -9.391 4.419 1.00 0.00 H new ATOM 0 HA THR A 27 -4.307 -11.774 5.141 1.00 0.00 H new ATOM 0 HB THR A 27 -5.028 -10.438 6.941 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.460 -8.196 7.014 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.907 -9.746 8.011 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.743 -11.318 7.193 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.083 -9.849 6.437 1.00 0.00 H new ATOM 374 N ASP A 28 -6.691 -10.074 4.768 1.00 0.00 N ATOM 375 CA ASP A 28 -7.786 -9.477 3.994 1.00 0.00 C ATOM 376 C ASP A 28 -7.604 -7.958 4.015 1.00 0.00 C ATOM 377 O ASP A 28 -7.348 -7.321 2.995 1.00 0.00 O ATOM 378 CB ASP A 28 -9.145 -9.901 4.567 1.00 0.00 C ATOM 379 CG ASP A 28 -10.302 -9.238 3.818 1.00 0.00 C ATOM 380 OD1 ASP A 28 -10.124 -8.973 2.607 1.00 0.00 O ATOM 381 OD2 ASP A 28 -11.343 -8.992 4.461 1.00 0.00 O ATOM 0 H ASP A 28 -6.898 -10.266 5.748 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.763 -9.827 2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.244 -10.985 4.506 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.194 -9.635 5.623 1.00 0.00 H new ATOM 386 N GLU A 29 -7.618 -7.401 5.222 1.00 0.00 N ATOM 387 CA GLU A 29 -7.328 -5.997 5.527 1.00 0.00 C ATOM 388 C GLU A 29 -6.042 -5.496 4.848 1.00 0.00 C ATOM 389 O GLU A 29 -5.962 -4.321 4.488 1.00 0.00 O ATOM 390 CB GLU A 29 -7.257 -5.732 7.050 1.00 0.00 C ATOM 391 CG GLU A 29 -7.690 -6.865 7.998 1.00 0.00 C ATOM 392 CD GLU A 29 -6.738 -8.061 7.910 1.00 0.00 C ATOM 393 OE1 GLU A 29 -5.569 -7.928 8.335 1.00 0.00 O ATOM 394 OE2 GLU A 29 -7.106 -9.049 7.230 1.00 0.00 O ATOM 0 H GLU A 29 -7.843 -7.940 6.058 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.166 -5.433 5.117 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.229 -5.465 7.296 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.874 -4.860 7.267 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.717 -6.494 9.023 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.702 -7.184 7.748 1.00 0.00 H new ATOM 401 N TYR A 30 -5.061 -6.378 4.622 1.00 0.00 N ATOM 402 CA TYR A 30 -3.823 -6.053 3.919 1.00 0.00 C ATOM 403 C TYR A 30 -3.629 -6.874 2.632 1.00 0.00 C ATOM 404 O TYR A 30 -2.494 -7.159 2.243 1.00 0.00 O ATOM 405 CB TYR A 30 -2.644 -6.167 4.886 1.00 0.00 C ATOM 406 CG TYR A 30 -2.737 -5.253 6.092 1.00 0.00 C ATOM 407 CD1 TYR A 30 -2.281 -3.929 5.996 1.00 0.00 C ATOM 408 CD2 TYR A 30 -3.349 -5.689 7.281 1.00 0.00 C ATOM 409 CE1 TYR A 30 -2.568 -3.011 7.021 1.00 0.00 C ATOM 410 CE2 TYR A 30 -3.650 -4.768 8.299 1.00 0.00 C ATOM 411 CZ TYR A 30 -3.282 -3.426 8.155 1.00 0.00 C ATOM 412 OH TYR A 30 -3.584 -2.533 9.133 1.00 0.00 O ATOM 0 H TYR A 30 -5.110 -7.350 4.928 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.884 -5.021 3.574 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.570 -7.198 5.231 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.723 -5.945 4.346 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.710 -3.616 5.135 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -3.588 -6.734 7.412 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -2.239 -1.986 6.936 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.164 -5.096 9.190 1.00 0.00 H new ATOM 0 HH TYR A 30 -4.082 -2.985 9.846 1.00 0.00 H new ATOM 422 N CYS A 31 -4.723 -7.250 1.959 1.00 0.00 N ATOM 423 CA CYS A 31 -4.689 -7.633 0.540 1.00 0.00 C ATOM 424 C CYS A 31 -5.841 -7.010 -0.262 1.00 0.00 C ATOM 425 O CYS A 31 -5.658 -6.548 -1.385 1.00 0.00 O ATOM 426 CB CYS A 31 -4.705 -9.153 0.392 1.00 0.00 C ATOM 427 SG CYS A 31 -4.292 -9.773 -1.267 1.00 0.00 S ATOM 0 H CYS A 31 -5.652 -7.298 2.378 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.758 -7.242 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.002 -9.579 1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.696 -9.518 0.663 1.00 0.00 H new ATOM 432 N SER A 32 -7.039 -6.953 0.322 1.00 0.00 N ATOM 433 CA SER A 32 -8.158 -6.187 -0.211 1.00 0.00 C ATOM 434 C SER A 32 -7.856 -4.698 -0.107 1.00 0.00 C ATOM 435 O SER A 32 -7.851 -4.139 0.987 1.00 0.00 O ATOM 436 CB SER A 32 -9.435 -6.538 0.554 1.00 0.00 C ATOM 437 OG SER A 32 -9.765 -7.883 0.291 1.00 0.00 O ATOM 0 H SER A 32 -7.258 -7.445 1.188 1.00 0.00 H new ATOM 0 HA SER A 32 -8.306 -6.437 -1.262 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.288 -6.387 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.250 -5.882 0.249 1.00 0.00 H new ATOM 0 HG SER A 32 -9.663 -8.411 1.110 1.00 0.00 H new HETATM 443 N NH2 A 33 -7.605 -4.058 -1.251 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -9.362 10.007 6.714 1.00 0.00 C HETATM 448 C2 NAG A 34 -9.251 8.530 6.366 1.00 0.00 C HETATM 449 C3 NAG A 34 -7.974 7.969 7.005 1.00 0.00 C HETATM 450 C4 NAG A 34 -6.738 8.757 6.522 1.00 0.00 C HETATM 451 C5 NAG A 34 -6.997 10.209 6.956 1.00 0.00 C HETATM 452 C6 NAG A 34 -5.825 11.149 6.616 1.00 0.00 C HETATM 453 C7 NAG A 34 -10.954 6.751 6.054 1.00 0.00 C HETATM 454 C8 NAG A 34 -12.170 6.105 6.645 1.00 0.00 C HETATM 455 N2 NAG A 34 -10.454 7.763 6.756 1.00 0.00 N HETATM 456 O1 NAG A 34 -10.408 10.555 5.981 1.00 0.00 O HETATM 457 O3 NAG A 34 -7.914 6.617 6.627 1.00 0.00 O HETATM 458 O4 NAG A 34 -5.456 8.285 7.025 1.00 0.00 O HETATM 459 O5 NAG A 34 -8.170 10.668 6.302 1.00 0.00 O HETATM 460 O6 NAG A 34 -4.783 11.072 7.573 1.00 0.00 O HETATM 461 O7 NAG A 34 -10.499 6.341 4.990 1.00 0.00 O HETATM 0 HO6 NAG A 34 -3.946 10.828 7.126 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.793 6.554 5.657 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -10.493 11.508 6.195 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.930 8.027 7.618 1.00 0.00 H new HETATM 0 H83 NAG A 34 -11.929 5.709 7.631 1.00 0.00 H new HETATM 0 H82 NAG A 34 -12.967 6.843 6.735 1.00 0.00 H new HETATM 0 H81 NAG A 34 -12.501 5.292 5.999 1.00 0.00 H new HETATM 0 H62 NAG A 34 -5.432 10.895 5.632 1.00 0.00 H new HETATM 0 H61 NAG A 34 -6.189 12.175 6.559 1.00 0.00 H new HETATM 0 H5 NAG A 34 -7.113 10.221 8.040 1.00 0.00 H new HETATM 0 H4 NAG A 34 -6.636 8.631 5.444 1.00 0.00 H new HETATM 0 H3 NAG A 34 -7.986 8.062 8.091 1.00 0.00 H new HETATM 0 H2 NAG A 34 -9.187 8.427 5.283 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.523 10.122 7.786 1.00 0.00 H new HETATM 476 C1 NAG A 35 -5.028 7.014 6.640 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.501 6.943 6.554 1.00 0.00 C HETATM 478 C3 NAG A 35 -3.067 5.477 6.462 1.00 0.00 C HETATM 479 C4 NAG A 35 -3.678 4.624 7.578 1.00 0.00 C HETATM 480 C5 NAG A 35 -5.189 4.767 7.448 1.00 0.00 C HETATM 481 C6 NAG A 35 -5.943 3.933 8.496 1.00 0.00 C HETATM 482 C7 NAG A 35 -2.617 8.973 5.456 1.00 0.00 C HETATM 483 C8 NAG A 35 -1.982 9.552 4.229 1.00 0.00 C HETATM 484 N2 NAG A 35 -2.966 7.698 5.398 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.662 5.426 6.580 1.00 0.00 O HETATM 486 O4 NAG A 35 -3.313 3.230 7.428 1.00 0.00 O HETATM 487 O5 NAG A 35 -5.535 6.127 7.640 1.00 0.00 O HETATM 488 O6 NAG A 35 -5.532 4.267 9.809 1.00 0.00 O HETATM 489 O7 NAG A 35 -2.800 9.669 6.443 1.00 0.00 O HETATM 0 HO6 NAG A 35 -6.029 3.723 10.456 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.257 6.047 5.939 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -2.861 7.209 4.509 1.00 0.00 H new HETATM 0 H83 NAG A 35 -1.068 9.005 4.000 1.00 0.00 H new HETATM 0 H82 NAG A 35 -2.673 9.472 3.390 1.00 0.00 H new HETATM 0 H81 NAG A 35 -1.743 10.601 4.403 1.00 0.00 H new HETATM 0 H62 NAG A 35 -7.015 4.100 8.394 1.00 0.00 H new HETATM 0 H61 NAG A 35 -5.767 2.873 8.316 1.00 0.00 H new HETATM 0 H5 NAG A 35 -5.471 4.412 6.457 1.00 0.00 H new HETATM 0 H4 NAG A 35 -3.316 4.955 8.552 1.00 0.00 H new HETATM 0 H3 NAG A 35 -3.410 5.078 5.507 1.00 0.00 H new HETATM 0 H2 NAG A 35 -3.096 7.403 7.455 1.00 0.00 H new HETATM 503 C1 NAG A 36 -2.803 2.600 8.563 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.632 1.117 8.245 1.00 0.00 C HETATM 505 C3 NAG A 36 -1.744 0.488 9.318 1.00 0.00 C HETATM 506 C4 NAG A 36 -0.411 1.239 9.381 1.00 0.00 C HETATM 507 C5 NAG A 36 -0.784 2.639 9.874 1.00 0.00 C HETATM 508 C6 NAG A 36 0.461 3.503 10.172 1.00 0.00 C HETATM 509 C7 NAG A 36 -4.414 -0.082 6.969 1.00 0.00 C HETATM 510 C8 NAG A 36 -5.747 -0.751 7.083 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.931 0.420 8.102 1.00 0.00 N HETATM 512 O3 NAG A 36 -1.511 -0.842 8.942 1.00 0.00 O HETATM 513 O4 NAG A 36 0.529 0.587 10.267 1.00 0.00 O HETATM 514 O5 NAG A 36 -1.552 3.233 8.843 1.00 0.00 O HETATM 515 O6 NAG A 36 1.191 3.103 11.325 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.837 -0.033 5.884 1.00 0.00 O HETATM 0 HO6 NAG A 36 1.963 3.695 11.445 1.00 0.00 H new HETATM 0 HO4 NAG A 36 0.890 1.242 10.900 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -2.349 -1.348 8.993 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -4.502 0.317 8.941 1.00 0.00 H new HETATM 0 H83 NAG A 36 -5.678 -1.582 7.785 1.00 0.00 H new HETATM 0 H82 NAG A 36 -6.485 -0.033 7.442 1.00 0.00 H new HETATM 0 H81 NAG A 36 -6.051 -1.125 6.105 1.00 0.00 H new HETATM 0 H62 NAG A 36 1.125 3.472 9.308 1.00 0.00 H new HETATM 0 H61 NAG A 36 0.148 4.539 10.297 1.00 0.00 H new HETATM 0 H5 NAG A 36 -1.338 2.569 10.810 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.092 1.267 8.414 1.00 0.00 H new HETATM 0 H3 NAG A 36 -2.223 0.537 10.296 1.00 0.00 H new HETATM 0 H2 NAG A 36 -2.146 1.010 7.275 1.00 0.00 H new