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= 0.126 USER MOD Set 1.2: A 36 NAG O3 : rot -83:sc= 0.129 USER MOD Set 2.1: A 20 GLN : amide:sc= 1.8 K(o=3.6,f=1.1) USER MOD Set 2.2: A 32 SER OG : rot 134:sc= 1.82 USER MOD Set 3.1: A 14 ASN : amide:sc= 1.1 X(o=4.1,f=4) USER MOD Set 3.2: A 15 ASN : amide:sc= 1.36 X(o=4.1,f=4) USER MOD Set 3.3: A 26 SER OG : rot -48:sc= 1.67 USER MOD Single : A 1 GLU N :NH3+ 175:sc= 2.11 (180deg=1.91) USER MOD Single : A 2 GLN : amide:sc= 0.877 K(o=0.88,f=-5.8!) USER MOD Single : A 6 GLN : amide:sc= 1.13 K(o=1.1,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ 170:sc= 2.16 (180deg=1.68) USER MOD Single : A 19 SER OG : rot 173:sc= 2.85 USER MOD Single : A 27 THR OG1 : rot 108:sc= 1.21 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 83:sc= 1.11 USER MOD Single : A 34 NAG O6 : rot -109:sc= 1.22 USER MOD Single : A 35 NAG O3 : rot 138:sc= 1.07 USER MOD Single : A 35 NAG O6 : rot 33:sc= 1.08 USER MOD Single : A 36 NAG O4 : rot -128:sc= 1.1 USER MOD Single : A 36 NAG O6 : rot 180:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.497 4.338 1.697 1.00 0.00 N ATOM 2 CA GLU A 1 2.603 4.579 2.653 1.00 0.00 C ATOM 3 C GLU A 1 3.752 3.611 2.391 1.00 0.00 C ATOM 4 O GLU A 1 4.733 4.012 1.782 1.00 0.00 O ATOM 5 CB GLU A 1 2.150 4.519 4.120 1.00 0.00 C ATOM 6 CG GLU A 1 1.333 5.745 4.557 1.00 0.00 C ATOM 7 CD GLU A 1 -0.143 5.611 4.191 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.389 5.616 2.961 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.997 5.473 5.101 1.00 0.00 O ATOM 0 H1 GLU A 1 0.689 4.946 1.940 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.818 4.558 0.732 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.207 3.340 1.746 1.00 0.00 H new ATOM 0 HA GLU A 1 2.954 5.597 2.485 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.552 3.620 4.271 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.028 4.429 4.760 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.428 5.878 5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.743 6.639 4.088 1.00 0.00 H new ATOM 18 N GLN A 2 3.632 2.333 2.769 1.00 0.00 N ATOM 19 CA GLN A 2 4.592 1.321 2.310 1.00 0.00 C ATOM 20 C GLN A 2 4.298 0.900 0.869 1.00 0.00 C ATOM 21 O GLN A 2 5.181 0.411 0.168 1.00 0.00 O ATOM 22 CB GLN A 2 4.527 0.073 3.190 1.00 0.00 C ATOM 23 CG GLN A 2 4.997 0.329 4.623 1.00 0.00 C ATOM 24 CD GLN A 2 4.769 -0.900 5.497 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.811 -1.643 5.316 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.628 -1.126 6.471 1.00 0.00 N ATOM 0 H GLN A 2 2.895 1.979 3.379 1.00 0.00 H new ATOM 0 HA GLN A 2 5.583 1.770 2.370 1.00 0.00 H new ATOM 0 HB2 GLN A 2 3.502 -0.298 3.210 1.00 0.00 H new ATOM 0 HB3 GLN A 2 5.141 -0.711 2.746 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.056 0.589 4.622 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.460 1.181 5.040 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.420 -0.498 6.608 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.501 -1.929 7.087 1.00 0.00 H new ATOM 35 N CYS A 3 3.059 1.103 0.426 1.00 0.00 N ATOM 36 CA CYS A 3 2.595 0.846 -0.925 1.00 0.00 C ATOM 37 C CYS A 3 1.378 1.736 -1.193 1.00 0.00 C ATOM 38 O CYS A 3 1.054 2.616 -0.385 1.00 0.00 O ATOM 39 CB CYS A 3 2.247 -0.642 -1.048 1.00 0.00 C ATOM 40 SG CYS A 3 0.810 -1.131 -0.062 1.00 0.00 S ATOM 0 H CYS A 3 2.323 1.467 1.030 1.00 0.00 H new ATOM 0 HA CYS A 3 3.362 1.078 -1.663 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.056 -0.877 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.108 -1.235 -0.740 1.00 0.00 H new ATOM 45 N GLY A 4 0.691 1.491 -2.307 1.00 0.00 N ATOM 46 CA GLY A 4 -0.615 2.076 -2.563 1.00 0.00 C ATOM 47 C GLY A 4 -0.554 3.557 -2.927 1.00 0.00 C ATOM 48 O GLY A 4 0.513 4.165 -3.018 1.00 0.00 O ATOM 0 H GLY A 4 1.027 0.882 -3.053 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.097 1.530 -3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.240 1.952 -1.679 1.00 0.00 H new ATOM 52 N ARG A 5 -1.737 4.128 -3.163 1.00 0.00 N ATOM 53 CA ARG A 5 -2.006 5.512 -3.565 1.00 0.00 C ATOM 54 C ARG A 5 -0.961 6.521 -3.070 1.00 0.00 C ATOM 55 O ARG A 5 -0.169 7.012 -3.871 1.00 0.00 O ATOM 56 CB ARG A 5 -3.426 5.803 -3.077 1.00 0.00 C ATOM 57 CG ARG A 5 -4.027 7.156 -3.472 1.00 0.00 C ATOM 58 CD ARG A 5 -5.520 7.175 -3.098 1.00 0.00 C ATOM 59 NE ARG A 5 -5.706 6.811 -1.684 1.00 0.00 N ATOM 60 CZ ARG A 5 -5.937 5.590 -1.216 1.00 0.00 C ATOM 61 NH1 ARG A 5 -6.536 4.648 -1.898 1.00 0.00 N ATOM 62 NH2 ARG A 5 -5.465 5.260 -0.048 1.00 0.00 N ATOM 0 H ARG A 5 -2.601 3.593 -3.071 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.930 5.626 -4.646 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.082 5.017 -3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.433 5.732 -1.989 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.502 7.964 -2.962 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.906 7.323 -4.542 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.933 8.167 -3.281 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.068 6.479 -3.733 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.653 7.566 -1.001 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.856 4.832 -2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.683 3.730 -1.479 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.926 5.936 0.494 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.634 4.326 0.325 1.00 0.00 H new ATOM 76 N GLN A 6 -0.900 6.788 -1.760 1.00 0.00 N ATOM 77 CA GLN A 6 -0.004 7.819 -1.211 1.00 0.00 C ATOM 78 C GLN A 6 1.494 7.511 -1.394 1.00 0.00 C ATOM 79 O GLN A 6 2.320 8.365 -1.096 1.00 0.00 O ATOM 80 CB GLN A 6 -0.278 8.088 0.280 1.00 0.00 C ATOM 81 CG GLN A 6 -1.715 8.512 0.633 1.00 0.00 C ATOM 82 CD GLN A 6 -2.685 7.340 0.682 1.00 0.00 C ATOM 83 OE1 GLN A 6 -3.752 7.345 0.083 1.00 0.00 O ATOM 84 NE2 GLN A 6 -2.330 6.266 1.350 1.00 0.00 N ATOM 0 H GLN A 6 -1.460 6.305 -1.058 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.232 8.710 -1.796 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.037 7.186 0.842 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.404 8.867 0.620 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.712 9.015 1.600 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.065 9.236 -0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.443 6.249 1.854 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.941 5.450 1.365 1.00 0.00 H new ATOM 93 N ALA A 7 1.863 6.320 -1.877 1.00 0.00 N ATOM 94 CA ALA A 7 3.242 5.968 -2.195 1.00 0.00 C ATOM 95 C ALA A 7 3.413 5.590 -3.676 1.00 0.00 C ATOM 96 O ALA A 7 4.387 4.931 -4.032 1.00 0.00 O ATOM 97 CB ALA A 7 3.691 4.844 -1.258 1.00 0.00 C ATOM 0 H ALA A 7 1.200 5.567 -2.059 1.00 0.00 H new ATOM 0 HA ALA A 7 3.879 6.838 -2.039 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.721 4.571 -1.485 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.625 5.184 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.047 3.976 -1.396 1.00 0.00 H new ATOM 103 N GLY A 8 2.470 5.963 -4.553 1.00 0.00 N ATOM 104 CA GLY A 8 2.621 5.667 -5.978 1.00 0.00 C ATOM 105 C GLY A 8 2.360 4.198 -6.309 1.00 0.00 C ATOM 106 O GLY A 8 2.958 3.633 -7.223 1.00 0.00 O ATOM 0 H GLY A 8 1.614 6.459 -4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.933 6.291 -6.549 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.630 5.932 -6.295 1.00 0.00 H new ATOM 110 N GLY A 9 1.504 3.529 -5.538 1.00 0.00 N ATOM 111 CA GLY A 9 1.089 2.155 -5.806 1.00 0.00 C ATOM 112 C GLY A 9 2.101 1.123 -5.314 1.00 0.00 C ATOM 113 O GLY A 9 1.715 0.230 -4.562 1.00 0.00 O ATOM 0 H GLY A 9 1.076 3.930 -4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.127 1.971 -5.327 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.940 2.028 -6.878 1.00 0.00 H new ATOM 117 N LYS A 10 3.370 1.271 -5.729 1.00 0.00 N ATOM 118 CA LYS A 10 4.543 0.425 -5.441 1.00 0.00 C ATOM 119 C LYS A 10 4.265 -0.795 -4.551 1.00 0.00 C ATOM 120 O LYS A 10 4.123 -0.652 -3.338 1.00 0.00 O ATOM 121 CB LYS A 10 5.654 1.279 -4.808 1.00 0.00 C ATOM 122 CG LYS A 10 6.966 0.473 -4.762 1.00 0.00 C ATOM 123 CD LYS A 10 7.920 0.886 -3.637 1.00 0.00 C ATOM 124 CE LYS A 10 7.329 0.806 -2.221 1.00 0.00 C ATOM 125 NZ LYS A 10 6.485 -0.390 -1.984 1.00 0.00 N ATOM 0 H LYS A 10 3.625 2.056 -6.328 1.00 0.00 H new ATOM 0 HA LYS A 10 4.851 0.020 -6.405 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.797 2.193 -5.385 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.365 1.580 -3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.726 -0.584 -4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.480 0.583 -5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.805 0.252 -3.681 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.251 1.909 -3.819 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.144 0.811 -1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.734 1.700 -2.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.263 -0.463 -0.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.602 -0.305 -2.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.997 -1.242 -2.289 1.00 0.00 H new ATOM 139 N LEU A 11 4.304 -1.992 -5.138 1.00 0.00 N ATOM 140 CA LEU A 11 4.098 -3.271 -4.465 1.00 0.00 C ATOM 141 C LEU A 11 5.072 -3.552 -3.298 1.00 0.00 C ATOM 142 O LEU A 11 5.991 -2.782 -3.001 1.00 0.00 O ATOM 143 CB LEU A 11 4.148 -4.368 -5.535 1.00 0.00 C ATOM 144 CG LEU A 11 2.965 -4.343 -6.515 1.00 0.00 C ATOM 145 CD1 LEU A 11 1.607 -4.442 -5.820 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.936 -3.173 -7.500 1.00 0.00 C ATOM 0 H LEU A 11 4.488 -2.099 -6.136 1.00 0.00 H new ATOM 0 HA LEU A 11 3.124 -3.245 -3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.075 -4.268 -6.099 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.177 -5.340 -5.042 1.00 0.00 H new ATOM 0 HG LEU A 11 3.145 -5.242 -7.105 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.813 -4.419 -6.567 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.552 -5.376 -5.261 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.486 -3.602 -5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.059 -3.259 -8.141 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.892 -2.234 -6.948 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.837 -3.191 -8.113 1.00 0.00 H new ATOM 158 N CYS A 12 4.826 -4.672 -2.613 1.00 0.00 N ATOM 159 CA CYS A 12 5.416 -5.031 -1.330 1.00 0.00 C ATOM 160 C CYS A 12 6.389 -6.220 -1.436 1.00 0.00 C ATOM 161 O CYS A 12 6.401 -6.923 -2.446 1.00 0.00 O ATOM 162 CB CYS A 12 4.238 -5.373 -0.417 1.00 0.00 C ATOM 163 SG CYS A 12 3.180 -3.962 -0.022 1.00 0.00 S ATOM 0 H CYS A 12 4.180 -5.382 -2.957 1.00 0.00 H new ATOM 0 HA CYS A 12 6.014 -4.206 -0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.634 -6.145 -0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.622 -5.797 0.511 1.00 0.00 H new ATOM 168 N PRO A 13 7.214 -6.460 -0.401 1.00 0.00 N ATOM 169 CA PRO A 13 8.273 -7.466 -0.434 1.00 0.00 C ATOM 170 C PRO A 13 7.816 -8.868 0.001 1.00 0.00 C ATOM 171 O PRO A 13 6.661 -9.085 0.379 1.00 0.00 O ATOM 172 CB PRO A 13 9.343 -6.914 0.514 1.00 0.00 C ATOM 173 CG PRO A 13 8.501 -6.224 1.585 1.00 0.00 C ATOM 174 CD PRO A 13 7.376 -5.600 0.763 1.00 0.00 C ATOM 0 HA PRO A 13 8.630 -7.617 -1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.964 -7.706 0.932 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.012 -6.216 0.010 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.122 -6.932 2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.072 -5.472 2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.453 -5.545 1.341 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.627 -4.582 0.466 1.00 0.00 H new ATOM 182 N ASN A 14 8.764 -9.814 -0.034 1.00 0.00 N ATOM 183 CA ASN A 14 8.668 -11.214 0.397 1.00 0.00 C ATOM 184 C ASN A 14 7.562 -12.002 -0.315 1.00 0.00 C ATOM 185 O ASN A 14 7.835 -12.867 -1.141 1.00 0.00 O ATOM 186 CB ASN A 14 8.545 -11.280 1.929 1.00 0.00 C ATOM 187 CG ASN A 14 8.769 -12.695 2.434 1.00 0.00 C ATOM 188 OD1 ASN A 14 9.896 -13.147 2.541 1.00 0.00 O ATOM 189 ND2 ASN A 14 7.732 -13.446 2.751 1.00 0.00 N ATOM 0 H ASN A 14 9.694 -9.602 -0.394 1.00 0.00 H new ATOM 0 HA ASN A 14 9.591 -11.712 0.099 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.272 -10.608 2.385 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.557 -10.934 2.233 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.876 -14.399 3.084 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.787 -13.073 2.664 1.00 0.00 H new ATOM 196 N ASN A 15 6.314 -11.700 0.025 1.00 0.00 N ATOM 197 CA ASN A 15 5.120 -12.317 -0.541 1.00 0.00 C ATOM 198 C ASN A 15 3.885 -11.405 -0.453 1.00 0.00 C ATOM 199 O ASN A 15 2.766 -11.896 -0.613 1.00 0.00 O ATOM 200 CB ASN A 15 4.859 -13.641 0.200 1.00 0.00 C ATOM 201 CG ASN A 15 4.275 -13.440 1.596 1.00 0.00 C ATOM 202 OD1 ASN A 15 4.996 -13.404 2.583 1.00 0.00 O ATOM 203 ND2 ASN A 15 2.966 -13.283 1.678 1.00 0.00 N ATOM 0 H ASN A 15 6.098 -10.993 0.728 1.00 0.00 H new ATOM 0 HA ASN A 15 5.296 -12.496 -1.602 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.175 -14.252 -0.389 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.794 -14.196 0.280 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.527 -13.126 2.585 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.394 -13.319 0.834 1.00 0.00 H new ATOM 210 N LEU A 16 4.043 -10.143 -0.040 1.00 0.00 N ATOM 211 CA LEU A 16 2.941 -9.446 0.593 1.00 0.00 C ATOM 212 C LEU A 16 2.060 -8.704 -0.408 1.00 0.00 C ATOM 213 O LEU A 16 2.475 -8.290 -1.490 1.00 0.00 O ATOM 214 CB LEU A 16 3.489 -8.475 1.645 1.00 0.00 C ATOM 215 CG LEU A 16 4.354 -9.103 2.747 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.910 -7.992 3.636 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.548 -10.047 3.632 1.00 0.00 C ATOM 0 H LEU A 16 4.903 -9.603 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 16 2.308 -10.195 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.079 -7.713 1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.648 -7.966 2.115 1.00 0.00 H new ATOM 0 HG LEU A 16 5.150 -9.668 2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.526 -8.429 4.422 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.516 -7.314 3.035 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.085 -7.439 4.086 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.197 -10.470 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.736 -9.496 4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.133 -10.851 3.024 1.00 0.00 H new ATOM 229 N CYS A 17 0.837 -8.482 0.043 1.00 0.00 N ATOM 230 CA CYS A 17 -0.199 -7.688 -0.570 1.00 0.00 C ATOM 231 C CYS A 17 -0.184 -6.269 0.014 1.00 0.00 C ATOM 232 O CYS A 17 0.672 -5.918 0.830 1.00 0.00 O ATOM 233 CB CYS A 17 -1.524 -8.398 -0.305 1.00 0.00 C ATOM 234 SG CYS A 17 -1.617 -10.173 -0.649 1.00 0.00 S ATOM 0 H CYS A 17 0.523 -8.891 0.923 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.046 -7.588 -1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.781 -8.247 0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.293 -7.902 -0.896 1.00 0.00 H new ATOM 239 N CYS A 18 -1.145 -5.451 -0.410 1.00 0.00 N ATOM 240 CA CYS A 18 -1.128 -4.003 -0.238 1.00 0.00 C ATOM 241 C CYS A 18 -2.510 -3.463 0.149 1.00 0.00 C ATOM 242 O CYS A 18 -3.449 -3.473 -0.653 1.00 0.00 O ATOM 243 CB CYS A 18 -0.644 -3.345 -1.534 1.00 0.00 C ATOM 244 SG CYS A 18 -0.621 -1.534 -1.451 1.00 0.00 S ATOM 0 H CYS A 18 -1.977 -5.787 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.445 -3.761 0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.359 -3.704 -1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.290 -3.656 -2.355 1.00 0.00 H new ATOM 249 N SER A 19 -2.637 -2.952 1.375 1.00 0.00 N ATOM 250 CA SER A 19 -3.854 -2.276 1.796 1.00 0.00 C ATOM 251 C SER A 19 -4.141 -1.109 0.863 1.00 0.00 C ATOM 252 O SER A 19 -3.261 -0.311 0.543 1.00 0.00 O ATOM 253 CB SER A 19 -3.768 -1.795 3.250 1.00 0.00 C ATOM 254 OG SER A 19 -3.093 -0.564 3.409 1.00 0.00 O ATOM 0 H SER A 19 -1.910 -2.996 2.089 1.00 0.00 H new ATOM 0 HA SER A 19 -4.674 -2.993 1.743 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.777 -1.699 3.650 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.261 -2.555 3.844 1.00 0.00 H new ATOM 0 HG SER A 19 -3.170 -0.267 4.340 1.00 0.00 H new ATOM 260 N GLN A 20 -5.394 -0.973 0.437 1.00 0.00 N ATOM 261 CA GLN A 20 -5.767 0.136 -0.433 1.00 0.00 C ATOM 262 C GLN A 20 -5.824 1.463 0.342 1.00 0.00 C ATOM 263 O GLN A 20 -5.952 2.539 -0.256 1.00 0.00 O ATOM 264 CB GLN A 20 -7.046 -0.202 -1.204 1.00 0.00 C ATOM 265 CG GLN A 20 -6.853 -1.484 -2.035 1.00 0.00 C ATOM 266 CD GLN A 20 -7.185 -2.750 -1.251 1.00 0.00 C ATOM 267 OE1 GLN A 20 -8.344 -3.016 -0.966 1.00 0.00 O ATOM 268 NE2 GLN A 20 -6.222 -3.565 -0.848 1.00 0.00 N ATOM 0 H GLN A 20 -6.157 -1.607 0.676 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.991 0.285 -1.184 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.873 -0.335 -0.507 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.312 0.627 -1.860 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.484 -1.435 -2.922 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.821 -1.536 -2.381 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.250 -3.358 -1.077 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.453 -4.399 -0.309 1.00 0.00 H new ATOM 277 N TRP A 21 -5.603 1.413 1.664 1.00 0.00 N ATOM 278 CA TRP A 21 -5.030 2.553 2.356 1.00 0.00 C ATOM 279 C TRP A 21 -3.607 2.813 1.868 1.00 0.00 C ATOM 280 O TRP A 21 -3.409 3.805 1.174 1.00 0.00 O ATOM 281 CB TRP A 21 -5.133 2.455 3.887 1.00 0.00 C ATOM 282 CG TRP A 21 -5.865 3.655 4.393 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.181 3.720 4.701 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.381 5.028 4.386 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.550 5.047 4.836 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.490 5.897 4.592 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.123 5.628 4.163 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.368 7.293 4.544 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -3.995 7.027 4.095 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.110 7.861 4.287 1.00 0.00 C ATOM 0 H TRP A 21 -5.811 0.609 2.256 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.633 3.424 2.100 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.657 1.543 4.173 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.139 2.403 4.331 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.838 2.872 4.822 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.489 5.358 5.085 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.249 5.006 4.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.231 7.923 4.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.029 7.465 3.893 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.000 8.934 4.237 1.00 0.00 H new ATOM 301 N GLY A 22 -2.634 1.949 2.173 1.00 0.00 N ATOM 302 CA GLY A 22 -1.243 2.236 1.818 1.00 0.00 C ATOM 303 C GLY A 22 -0.160 1.296 2.350 1.00 0.00 C ATOM 304 O GLY A 22 1.009 1.700 2.364 1.00 0.00 O ATOM 0 H GLY A 22 -2.780 1.062 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.171 2.248 0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.011 3.243 2.164 1.00 0.00 H new ATOM 308 N TRP A 23 -0.495 0.110 2.856 1.00 0.00 N ATOM 309 CA TRP A 23 0.416 -0.607 3.747 1.00 0.00 C ATOM 310 C TRP A 23 0.634 -2.048 3.304 1.00 0.00 C ATOM 311 O TRP A 23 -0.198 -2.595 2.593 1.00 0.00 O ATOM 312 CB TRP A 23 -0.173 -0.494 5.148 1.00 0.00 C ATOM 313 CG TRP A 23 -0.168 0.921 5.636 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.130 1.862 5.466 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.927 1.586 6.314 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.714 3.033 6.075 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.530 2.903 6.654 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.232 1.201 6.654 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.374 3.783 7.345 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.093 2.064 7.359 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.662 3.355 7.710 1.00 0.00 C ATOM 0 H TRP A 23 -1.376 -0.369 2.668 1.00 0.00 H new ATOM 0 HA TRP A 23 1.413 -0.168 3.725 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.194 -0.875 5.146 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.398 -1.118 5.835 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.064 1.721 4.943 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.264 3.892 6.093 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.585 0.221 6.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.038 4.779 7.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.085 1.734 7.630 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.318 4.015 8.258 1.00 0.00 H new ATOM 332 N CYS A 24 1.739 -2.682 3.703 1.00 0.00 N ATOM 333 CA CYS A 24 2.068 -4.016 3.204 1.00 0.00 C ATOM 334 C CYS A 24 1.609 -5.103 4.176 1.00 0.00 C ATOM 335 O CYS A 24 1.816 -4.986 5.384 1.00 0.00 O ATOM 336 CB CYS A 24 3.577 -4.096 2.959 1.00 0.00 C ATOM 337 SG CYS A 24 4.143 -3.103 1.552 1.00 0.00 S ATOM 0 H CYS A 24 2.414 -2.297 4.364 1.00 0.00 H new ATOM 0 HA CYS A 24 1.540 -4.187 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.100 -3.767 3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.854 -5.137 2.792 1.00 0.00 H new ATOM 342 N GLY A 25 1.005 -6.181 3.671 1.00 0.00 N ATOM 343 CA GLY A 25 0.506 -7.245 4.540 1.00 0.00 C ATOM 344 C GLY A 25 0.160 -8.515 3.777 1.00 0.00 C ATOM 345 O GLY A 25 -0.060 -8.472 2.575 1.00 0.00 O ATOM 0 H GLY A 25 0.851 -6.338 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.258 -7.474 5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.379 -6.891 5.068 1.00 0.00 H new ATOM 349 N SER A 26 0.109 -9.660 4.459 1.00 0.00 N ATOM 350 CA SER A 26 -0.036 -10.959 3.790 1.00 0.00 C ATOM 351 C SER A 26 -1.472 -11.482 3.788 1.00 0.00 C ATOM 352 O SER A 26 -1.663 -12.675 3.551 1.00 0.00 O ATOM 353 CB SER A 26 0.859 -12.010 4.455 1.00 0.00 C ATOM 354 OG SER A 26 0.967 -13.115 3.582 1.00 0.00 O ATOM 0 H SER A 26 0.166 -9.717 5.476 1.00 0.00 H new ATOM 0 HA SER A 26 0.263 -10.792 2.755 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.844 -11.593 4.664 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.435 -12.320 5.410 1.00 0.00 H new ATOM 0 HG SER A 26 0.075 -13.372 3.267 1.00 0.00 H new ATOM 360 N THR A 27 -2.442 -10.643 4.156 1.00 0.00 N ATOM 361 CA THR A 27 -3.751 -11.066 4.647 1.00 0.00 C ATOM 362 C THR A 27 -4.886 -10.270 4.002 1.00 0.00 C ATOM 363 O THR A 27 -4.653 -9.331 3.242 1.00 0.00 O ATOM 364 CB THR A 27 -3.769 -10.884 6.169 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.469 -9.546 6.479 1.00 0.00 O ATOM 366 CG2 THR A 27 -2.689 -11.735 6.840 1.00 0.00 C ATOM 0 H THR A 27 -2.335 -9.629 4.119 1.00 0.00 H new ATOM 0 HA THR A 27 -3.911 -12.111 4.383 1.00 0.00 H new ATOM 0 HB THR A 27 -4.757 -11.178 6.523 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.280 -9.092 6.789 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.726 -11.585 7.919 1.00 0.00 H new ATOM 0 HG22 THR A 27 -2.862 -12.787 6.614 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.709 -11.440 6.466 1.00 0.00 H new ATOM 374 N ASP A 28 -6.129 -10.662 4.276 1.00 0.00 N ATOM 375 CA ASP A 28 -7.351 -10.193 3.621 1.00 0.00 C ATOM 376 C ASP A 28 -7.422 -8.674 3.421 1.00 0.00 C ATOM 377 O ASP A 28 -7.712 -8.213 2.319 1.00 0.00 O ATOM 378 CB ASP A 28 -8.555 -10.684 4.439 1.00 0.00 C ATOM 379 CG ASP A 28 -8.509 -12.196 4.674 1.00 0.00 C ATOM 380 OD1 ASP A 28 -7.492 -12.644 5.257 1.00 0.00 O ATOM 381 OD2 ASP A 28 -9.468 -12.877 4.252 1.00 0.00 O ATOM 0 H ASP A 28 -6.322 -11.353 5.001 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.357 -10.609 2.613 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.576 -10.168 5.399 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.477 -10.426 3.918 1.00 0.00 H new ATOM 386 N GLU A 29 -7.097 -7.880 4.445 1.00 0.00 N ATOM 387 CA GLU A 29 -7.170 -6.412 4.393 1.00 0.00 C ATOM 388 C GLU A 29 -6.134 -5.801 3.438 1.00 0.00 C ATOM 389 O GLU A 29 -6.178 -4.608 3.135 1.00 0.00 O ATOM 390 CB GLU A 29 -7.006 -5.777 5.790 1.00 0.00 C ATOM 391 CG GLU A 29 -7.360 -6.658 6.997 1.00 0.00 C ATOM 392 CD GLU A 29 -6.160 -7.509 7.434 1.00 0.00 C ATOM 393 OE1 GLU A 29 -5.798 -8.438 6.673 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.574 -7.203 8.493 1.00 0.00 O ATOM 0 H GLU A 29 -6.772 -8.239 5.343 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.165 -6.186 4.011 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.970 -5.454 5.897 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.625 -4.881 5.831 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.685 -6.030 7.826 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.197 -7.308 6.743 1.00 0.00 H new ATOM 401 N TYR A 30 -5.193 -6.622 2.973 1.00 0.00 N ATOM 402 CA TYR A 30 -4.091 -6.233 2.113 1.00 0.00 C ATOM 403 C TYR A 30 -4.185 -6.934 0.757 1.00 0.00 C ATOM 404 O TYR A 30 -3.783 -6.368 -0.257 1.00 0.00 O ATOM 405 CB TYR A 30 -2.791 -6.597 2.833 1.00 0.00 C ATOM 406 CG TYR A 30 -2.627 -5.911 4.175 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.246 -6.415 5.335 1.00 0.00 C ATOM 408 CD2 TYR A 30 -1.823 -4.767 4.262 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.087 -5.747 6.565 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.650 -4.109 5.491 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.286 -4.599 6.642 1.00 0.00 C ATOM 412 OH TYR A 30 -2.051 -4.002 7.841 1.00 0.00 O ATOM 0 H TYR A 30 -5.183 -7.617 3.198 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.123 -5.161 1.917 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.757 -7.677 2.980 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.947 -6.335 2.195 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.843 -7.314 5.282 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.333 -4.388 3.378 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.583 -6.120 7.449 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.029 -3.228 5.550 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.071 -4.676 8.552 1.00 0.00 H new ATOM 422 N CYS A 31 -4.713 -8.162 0.728 1.00 0.00 N ATOM 423 CA CYS A 31 -4.910 -8.947 -0.482 1.00 0.00 C ATOM 424 C CYS A 31 -6.302 -8.742 -1.098 1.00 0.00 C ATOM 425 O CYS A 31 -6.515 -9.138 -2.241 1.00 0.00 O ATOM 426 CB CYS A 31 -4.664 -10.420 -0.146 1.00 0.00 C ATOM 427 SG CYS A 31 -3.070 -10.809 0.637 1.00 0.00 S ATOM 0 H CYS A 31 -5.022 -8.645 1.572 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.200 -8.610 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.462 -10.759 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.744 -10.999 -1.066 1.00 0.00 H new ATOM 432 N SER A 32 -7.233 -8.098 -0.385 1.00 0.00 N ATOM 433 CA SER A 32 -8.540 -7.657 -0.885 1.00 0.00 C ATOM 434 C SER A 32 -8.516 -7.232 -2.352 1.00 0.00 C ATOM 435 O SER A 32 -9.572 -6.984 -2.934 1.00 0.00 O ATOM 436 CB SER A 32 -9.026 -6.477 -0.043 1.00 0.00 C ATOM 437 OG SER A 32 -8.050 -5.454 -0.063 1.00 0.00 O ATOM 0 H SER A 32 -7.090 -7.860 0.597 1.00 0.00 H new ATOM 0 HA SER A 32 -9.212 -8.512 -0.806 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.971 -6.101 -0.435 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.211 -6.799 0.982 1.00 0.00 H new ATOM 0 HG SER A 32 -8.484 -4.591 -0.229 1.00 0.00 H new HETATM 443 N NH2 A 33 -7.322 -7.185 -2.949 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -8.709 9.679 8.567 1.00 0.00 C HETATM 448 C2 NAG A 34 -8.645 8.397 7.750 1.00 0.00 C HETATM 449 C3 NAG A 34 -7.393 7.619 8.199 1.00 0.00 C HETATM 450 C4 NAG A 34 -6.120 8.483 8.036 1.00 0.00 C HETATM 451 C5 NAG A 34 -6.350 9.785 8.811 1.00 0.00 C HETATM 452 C6 NAG A 34 -5.138 10.735 8.730 1.00 0.00 C HETATM 453 C7 NAG A 34 -10.367 6.723 7.024 1.00 0.00 C HETATM 454 C8 NAG A 34 -11.777 6.264 7.231 1.00 0.00 C HETATM 455 N2 NAG A 34 -9.911 7.632 7.878 1.00 0.00 N HETATM 456 O1 NAG A 34 -9.778 10.439 8.107 1.00 0.00 O HETATM 457 O3 NAG A 34 -7.299 6.486 7.373 1.00 0.00 O HETATM 458 O4 NAG A 34 -4.882 7.879 8.498 1.00 0.00 O HETATM 459 O5 NAG A 34 -7.523 10.431 8.346 1.00 0.00 O HETATM 460 O6 NAG A 34 -4.561 10.812 7.440 1.00 0.00 O HETATM 461 O7 NAG A 34 -9.668 6.242 6.137 1.00 0.00 O HETATM 0 HO6 NAG A 34 -3.692 10.359 7.443 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -6.855 6.729 6.534 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -9.835 11.270 8.624 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.485 7.823 8.700 1.00 0.00 H new HETATM 0 H83 NAG A 34 -11.873 5.818 8.221 1.00 0.00 H new HETATM 0 H82 NAG A 34 -12.453 7.116 7.150 1.00 0.00 H new HETATM 0 H81 NAG A 34 -12.034 5.524 6.473 1.00 0.00 H new HETATM 0 H62 NAG A 34 -5.448 11.733 9.040 1.00 0.00 H new HETATM 0 H61 NAG A 34 -4.379 10.403 9.439 1.00 0.00 H new HETATM 0 H5 NAG A 34 -6.479 9.522 9.861 1.00 0.00 H new HETATM 0 H4 NAG A 34 -5.981 8.627 6.965 1.00 0.00 H new HETATM 0 H3 NAG A 34 -7.475 7.344 9.251 1.00 0.00 H new HETATM 0 H2 NAG A 34 -8.549 8.604 6.684 1.00 0.00 H new HETATM 0 H1 NAG A 34 -8.820 9.438 9.624 1.00 0.00 H new HETATM 476 C1 NAG A 35 -4.550 6.638 7.968 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.039 6.411 7.988 1.00 0.00 C HETATM 478 C3 NAG A 35 -2.754 4.912 7.872 1.00 0.00 C HETATM 479 C4 NAG A 35 -3.615 3.989 8.742 1.00 0.00 C HETATM 480 C5 NAG A 35 -5.049 4.364 8.388 1.00 0.00 C HETATM 481 C6 NAG A 35 -6.040 3.422 9.095 1.00 0.00 C HETATM 482 C7 NAG A 35 -1.948 8.351 6.855 1.00 0.00 C HETATM 483 C8 NAG A 35 -0.918 8.724 5.833 1.00 0.00 C HETATM 484 N2 NAG A 35 -2.309 7.079 6.886 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.405 4.763 8.239 1.00 0.00 O HETATM 486 O4 NAG A 35 -3.350 2.599 8.415 1.00 0.00 O HETATM 487 O5 NAG A 35 -5.195 5.694 8.825 1.00 0.00 O HETATM 488 O6 NAG A 35 -5.959 2.094 8.593 1.00 0.00 O HETATM 489 O7 NAG A 35 -2.396 9.206 7.606 1.00 0.00 O HETATM 0 HO6 NAG A 35 -5.037 1.902 8.322 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.307 3.972 8.810 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -2.063 6.507 6.078 1.00 0.00 H new HETATM 0 H83 NAG A 35 -0.004 8.158 6.014 1.00 0.00 H new HETATM 0 H82 NAG A 35 -1.295 8.495 4.836 1.00 0.00 H new HETATM 0 H81 NAG A 35 -0.704 9.790 5.904 1.00 0.00 H new HETATM 0 H62 NAG A 35 -5.837 3.418 10.166 1.00 0.00 H new HETATM 0 H61 NAG A 35 -7.055 3.798 8.965 1.00 0.00 H new HETATM 0 H5 NAG A 35 -5.255 4.272 7.322 1.00 0.00 H new HETATM 0 H4 NAG A 35 -3.410 4.102 9.807 1.00 0.00 H new HETATM 0 H3 NAG A 35 -2.992 4.606 6.853 1.00 0.00 H new HETATM 0 H2 NAG A 35 -2.690 6.840 8.927 1.00 0.00 H new HETATM 503 C1 NAG A 36 -2.632 1.806 9.312 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.243 0.554 8.540 1.00 0.00 C HETATM 505 C3 NAG A 36 -1.158 -0.244 9.280 1.00 0.00 C HETATM 506 C4 NAG A 36 0.001 0.666 9.716 1.00 0.00 C HETATM 507 C5 NAG A 36 -0.585 1.824 10.521 1.00 0.00 C HETATM 508 C6 NAG A 36 0.546 2.752 11.020 1.00 0.00 C HETATM 509 C7 NAG A 36 -3.907 -0.579 7.067 1.00 0.00 C HETATM 510 C8 NAG A 36 -4.981 -1.621 7.040 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.419 -0.300 8.269 1.00 0.00 N HETATM 512 O3 NAG A 36 -0.707 -1.236 8.383 1.00 0.00 O HETATM 513 O4 NAG A 36 1.007 -0.020 10.508 1.00 0.00 O HETATM 514 O5 NAG A 36 -1.461 2.535 9.667 1.00 0.00 O HETATM 515 O6 NAG A 36 1.457 2.096 11.896 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.542 -0.042 6.027 1.00 0.00 O HETATM 0 HO6 NAG A 36 2.151 2.727 12.179 1.00 0.00 H new HETATM 0 HO4 NAG A 36 1.171 0.481 11.334 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -1.315 -2.004 8.412 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -3.895 -0.709 9.073 1.00 0.00 H new HETATM 0 H83 NAG A 36 -4.590 -2.557 7.440 1.00 0.00 H new HETATM 0 H82 NAG A 36 -5.824 -1.291 7.647 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.312 -1.776 6.013 1.00 0.00 H new HETATM 0 H62 NAG A 36 1.093 3.143 10.162 1.00 0.00 H new HETATM 0 H61 NAG A 36 0.107 3.607 11.535 1.00 0.00 H new HETATM 0 H5 NAG A 36 -1.121 1.452 11.394 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.509 1.015 8.817 1.00 0.00 H new HETATM 0 H3 NAG A 36 -1.559 -0.690 10.190 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.833 0.879 7.584 1.00 0.00 H new