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 35 NAG O3 : rot -67:sc= 2.13 USER MOD Set 1.2: A 36 NAG O6 : rot 45:sc= 1.05 USER MOD Set 2.1: A 30 TYR OH : rot 30:sc= 1.02 USER MOD Set 2.2: A 36 NAG O3 : rot -70:sc= 1.57 USER MOD Single : A 1 GLU N :NH3+ -148:sc= 2.39 (180deg=0.827) USER MOD Single : A 2 GLN : amide:sc= 1.63 K(o=1.6,f=-2.7!) USER MOD Single : A 6 GLN : amide:sc= 3.07 K(o=3.1,f=-17!) USER MOD Single : A 10 LYS NZ :NH3+ 175:sc= 2.02 (180deg=1.86) USER MOD Single : A 14 ASN : amide:sc= -0.234 K(o=-0.23,f=-3.4!) USER MOD Single : A 15 ASN : amide:sc=0.000437 X(o=0.00044,f=-0.33) USER MOD Single : A 19 SER OG : rot 174:sc= 2.29 USER MOD Single : A 20 GLN : amide:sc= 1.91 K(o=1.9,f=-7.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0865 USER MOD Single : A 27 THR OG1 : rot 122:sc= 1.18 USER MOD Single : A 32 SER OG : rot 61:sc= 0.46 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 73:sc= 1.03 USER MOD Single : A 34 NAG O6 : rot -97:sc= 1.31 USER MOD Single : A 35 NAG O6 : rot 35:sc= 0.149 USER MOD Single : A 36 NAG O4 : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.401 6.249 2.743 1.00 0.00 N ATOM 2 CA GLU A 1 2.201 4.816 3.043 1.00 0.00 C ATOM 3 C GLU A 1 3.295 4.023 2.330 1.00 0.00 C ATOM 4 O GLU A 1 4.223 4.675 1.859 1.00 0.00 O ATOM 5 CB GLU A 1 0.768 4.387 2.704 1.00 0.00 C ATOM 6 CG GLU A 1 -0.283 5.421 3.148 1.00 0.00 C ATOM 7 CD GLU A 1 -0.127 5.910 4.581 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.890 6.604 4.805 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.997 5.594 5.432 1.00 0.00 O ATOM 0 H1 GLU A 1 2.090 6.820 3.554 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.409 6.428 2.560 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.845 6.509 1.903 1.00 0.00 H new ATOM 0 HA GLU A 1 2.300 4.611 4.109 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.685 4.230 1.629 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.556 3.431 3.183 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.234 6.279 2.478 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.275 4.983 3.034 1.00 0.00 H new ATOM 18 N GLN A 2 3.256 2.685 2.249 1.00 0.00 N ATOM 19 CA GLN A 2 4.376 1.922 1.665 1.00 0.00 C ATOM 20 C GLN A 2 4.115 1.520 0.213 1.00 0.00 C ATOM 21 O GLN A 2 5.019 1.592 -0.618 1.00 0.00 O ATOM 22 CB GLN A 2 4.700 0.686 2.528 1.00 0.00 C ATOM 23 CG GLN A 2 6.138 0.146 2.352 1.00 0.00 C ATOM 24 CD GLN A 2 6.322 -0.983 1.329 1.00 0.00 C ATOM 25 OE1 GLN A 2 6.577 -2.125 1.677 1.00 0.00 O ATOM 26 NE2 GLN A 2 6.254 -0.704 0.043 1.00 0.00 N ATOM 0 H GLN A 2 2.476 2.114 2.574 1.00 0.00 H new ATOM 0 HA GLN A 2 5.243 2.582 1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.545 0.939 3.577 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.994 -0.108 2.284 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.782 0.977 2.064 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.490 -0.209 3.320 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.042 0.246 -0.262 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.414 -1.438 -0.647 1.00 0.00 H new ATOM 35 N CYS A 3 2.890 1.110 -0.103 1.00 0.00 N ATOM 36 CA CYS A 3 2.510 0.573 -1.402 1.00 0.00 C ATOM 37 C CYS A 3 1.310 1.332 -1.987 1.00 0.00 C ATOM 38 O CYS A 3 0.578 2.018 -1.276 1.00 0.00 O ATOM 39 CB CYS A 3 2.228 -0.926 -1.205 1.00 0.00 C ATOM 40 SG CYS A 3 1.445 -1.795 -2.592 1.00 0.00 S ATOM 0 H CYS A 3 2.114 1.144 0.558 1.00 0.00 H new ATOM 0 HA CYS A 3 3.311 0.700 -2.130 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.172 -1.423 -0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.591 -1.040 -0.328 1.00 0.00 H new ATOM 45 N GLY A 4 1.087 1.198 -3.295 1.00 0.00 N ATOM 46 CA GLY A 4 -0.118 1.686 -3.944 1.00 0.00 C ATOM 47 C GLY A 4 -0.200 3.210 -4.029 1.00 0.00 C ATOM 48 O GLY A 4 0.789 3.936 -3.893 1.00 0.00 O ATOM 0 H GLY A 4 1.743 0.745 -3.931 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.170 1.272 -4.951 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.987 1.315 -3.401 1.00 0.00 H new ATOM 52 N ARG A 5 -1.413 3.696 -4.309 1.00 0.00 N ATOM 53 CA ARG A 5 -1.732 5.109 -4.522 1.00 0.00 C ATOM 54 C ARG A 5 -1.102 5.993 -3.447 1.00 0.00 C ATOM 55 O ARG A 5 -0.318 6.888 -3.751 1.00 0.00 O ATOM 56 CB ARG A 5 -3.260 5.309 -4.595 1.00 0.00 C ATOM 57 CG ARG A 5 -4.000 4.236 -5.420 1.00 0.00 C ATOM 58 CD ARG A 5 -4.815 3.241 -4.572 1.00 0.00 C ATOM 59 NE ARG A 5 -4.093 2.763 -3.377 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.938 1.528 -2.918 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.287 0.479 -3.622 1.00 0.00 N ATOM 62 NH2 ARG A 5 -3.410 1.365 -1.730 1.00 0.00 N ATOM 0 H ARG A 5 -2.230 3.092 -4.397 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.303 5.415 -5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.663 5.314 -3.582 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.467 6.289 -5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.670 4.732 -6.123 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.271 3.681 -6.011 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.745 3.717 -4.260 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.087 2.385 -5.190 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.646 3.492 -2.820 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.691 0.600 -4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.155 -0.458 -3.241 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.129 2.177 -1.181 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.280 0.426 -1.354 1.00 0.00 H new ATOM 76 N GLN A 6 -1.358 5.672 -2.178 1.00 0.00 N ATOM 77 CA GLN A 6 -0.890 6.438 -1.026 1.00 0.00 C ATOM 78 C GLN A 6 0.611 6.254 -0.725 1.00 0.00 C ATOM 79 O GLN A 6 1.117 6.764 0.278 1.00 0.00 O ATOM 80 CB GLN A 6 -1.747 6.109 0.201 1.00 0.00 C ATOM 81 CG GLN A 6 -3.266 6.178 -0.020 1.00 0.00 C ATOM 82 CD GLN A 6 -3.897 4.864 -0.476 1.00 0.00 C ATOM 83 OE1 GLN A 6 -3.273 4.011 -1.106 1.00 0.00 O ATOM 84 NE2 GLN A 6 -5.172 4.675 -0.199 1.00 0.00 N ATOM 0 H GLN A 6 -1.909 4.854 -1.919 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.005 7.492 -1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.492 5.106 0.543 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.482 6.797 1.004 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.742 6.493 0.909 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.478 6.946 -0.763 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.691 5.381 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -5.640 3.823 -0.507 1.00 0.00 H new ATOM 93 N ALA A 7 1.346 5.546 -1.588 1.00 0.00 N ATOM 94 CA ALA A 7 2.804 5.563 -1.603 1.00 0.00 C ATOM 95 C ALA A 7 3.354 6.054 -2.950 1.00 0.00 C ATOM 96 O ALA A 7 4.559 5.981 -3.193 1.00 0.00 O ATOM 97 CB ALA A 7 3.294 4.155 -1.298 1.00 0.00 C ATOM 0 H ALA A 7 0.938 4.941 -2.300 1.00 0.00 H new ATOM 0 HA ALA A 7 3.166 6.262 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.384 4.140 -1.303 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.931 3.848 -0.317 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.918 3.467 -2.055 1.00 0.00 H new ATOM 103 N GLY A 8 2.495 6.518 -3.865 1.00 0.00 N ATOM 104 CA GLY A 8 2.921 6.834 -5.220 1.00 0.00 C ATOM 105 C GLY A 8 3.350 5.584 -5.985 1.00 0.00 C ATOM 106 O GLY A 8 4.470 5.523 -6.496 1.00 0.00 O ATOM 0 H GLY A 8 1.504 6.680 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.106 7.324 -5.752 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.750 7.541 -5.185 1.00 0.00 H new ATOM 110 N GLY A 9 2.473 4.579 -6.025 1.00 0.00 N ATOM 111 CA GLY A 9 2.513 3.496 -7.013 1.00 0.00 C ATOM 112 C GLY A 9 3.476 2.349 -6.699 1.00 0.00 C ATOM 113 O GLY A 9 3.700 1.495 -7.551 1.00 0.00 O ATOM 0 H GLY A 9 1.703 4.492 -5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.509 3.085 -7.116 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.785 3.920 -7.980 1.00 0.00 H new ATOM 117 N LYS A 10 4.067 2.325 -5.503 1.00 0.00 N ATOM 118 CA LYS A 10 5.095 1.339 -5.143 1.00 0.00 C ATOM 119 C LYS A 10 4.457 0.029 -4.676 1.00 0.00 C ATOM 120 O LYS A 10 3.243 -0.038 -4.500 1.00 0.00 O ATOM 121 CB LYS A 10 6.040 1.971 -4.112 1.00 0.00 C ATOM 122 CG LYS A 10 6.794 3.125 -4.793 1.00 0.00 C ATOM 123 CD LYS A 10 7.400 4.107 -3.788 1.00 0.00 C ATOM 124 CE LYS A 10 7.803 5.405 -4.500 1.00 0.00 C ATOM 125 NZ LYS A 10 6.618 6.182 -4.944 1.00 0.00 N ATOM 0 H LYS A 10 3.849 2.985 -4.757 1.00 0.00 H new ATOM 0 HA LYS A 10 5.691 1.069 -6.014 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.476 2.339 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.743 1.228 -3.735 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.587 2.716 -5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.111 3.661 -5.452 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.680 4.324 -2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.271 3.659 -3.310 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.407 6.015 -3.829 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.426 5.168 -5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.929 7.090 -5.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.101 5.643 -5.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.993 6.357 -4.131 1.00 0.00 H new ATOM 139 N LEU A 11 5.262 -1.019 -4.492 1.00 0.00 N ATOM 140 CA LEU A 11 4.778 -2.376 -4.222 1.00 0.00 C ATOM 141 C LEU A 11 5.267 -2.905 -2.867 1.00 0.00 C ATOM 142 O LEU A 11 6.065 -2.265 -2.185 1.00 0.00 O ATOM 143 CB LEU A 11 5.212 -3.302 -5.372 1.00 0.00 C ATOM 144 CG LEU A 11 4.676 -2.876 -6.747 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.187 -3.850 -7.806 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.148 -2.889 -6.794 1.00 0.00 C ATOM 0 H LEU A 11 6.279 -0.950 -4.526 1.00 0.00 H new ATOM 0 HA LEU A 11 3.690 -2.352 -4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.301 -3.332 -5.410 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.872 -4.315 -5.158 1.00 0.00 H new ATOM 0 HG LEU A 11 5.023 -1.860 -6.935 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.810 -3.554 -8.785 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.277 -3.836 -7.817 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.839 -4.856 -7.573 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.812 -2.581 -7.784 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.786 -3.896 -6.584 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.755 -2.199 -6.047 1.00 0.00 H new ATOM 158 N CYS A 12 4.779 -4.084 -2.477 1.00 0.00 N ATOM 159 CA CYS A 12 5.136 -4.736 -1.225 1.00 0.00 C ATOM 160 C CYS A 12 6.222 -5.799 -1.431 1.00 0.00 C ATOM 161 O CYS A 12 6.405 -6.288 -2.545 1.00 0.00 O ATOM 162 CB CYS A 12 3.859 -5.354 -0.657 1.00 0.00 C ATOM 163 SG CYS A 12 2.695 -4.103 -0.072 1.00 0.00 S ATOM 0 H CYS A 12 4.113 -4.618 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 12 5.553 -4.009 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.380 -5.963 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.116 -6.022 0.166 1.00 0.00 H new ATOM 168 N PRO A 13 6.948 -6.171 -0.366 1.00 0.00 N ATOM 169 CA PRO A 13 8.100 -7.052 -0.478 1.00 0.00 C ATOM 170 C PRO A 13 7.736 -8.541 -0.435 1.00 0.00 C ATOM 171 O PRO A 13 6.664 -8.939 0.033 1.00 0.00 O ATOM 172 CB PRO A 13 8.990 -6.671 0.708 1.00 0.00 C ATOM 173 CG PRO A 13 7.975 -6.263 1.774 1.00 0.00 C ATOM 174 CD PRO A 13 6.891 -5.565 0.955 1.00 0.00 C ATOM 0 HA PRO A 13 8.591 -6.924 -1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.607 -7.507 1.036 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.667 -5.854 0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.583 -7.126 2.312 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.414 -5.597 2.517 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.909 -5.702 1.407 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.070 -4.491 0.902 1.00 0.00 H new ATOM 182 N ASN A 14 8.713 -9.349 -0.865 1.00 0.00 N ATOM 183 CA ASN A 14 8.838 -10.805 -0.777 1.00 0.00 C ATOM 184 C ASN A 14 7.612 -11.620 -1.195 1.00 0.00 C ATOM 185 O ASN A 14 7.671 -12.389 -2.150 1.00 0.00 O ATOM 186 CB ASN A 14 9.305 -11.178 0.639 1.00 0.00 C ATOM 187 CG ASN A 14 10.672 -10.602 0.972 1.00 0.00 C ATOM 188 OD1 ASN A 14 11.182 -9.710 0.310 1.00 0.00 O ATOM 189 ND2 ASN A 14 11.307 -11.107 2.010 1.00 0.00 N ATOM 0 H ASN A 14 9.525 -8.951 -1.336 1.00 0.00 H new ATOM 0 HA ASN A 14 9.580 -11.084 -1.525 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.576 -10.818 1.365 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.339 -12.263 0.733 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.229 -10.754 2.265 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.876 -11.851 2.559 1.00 0.00 H new ATOM 196 N ASN A 15 6.534 -11.518 -0.426 1.00 0.00 N ATOM 197 CA ASN A 15 5.403 -12.433 -0.476 1.00 0.00 C ATOM 198 C ASN A 15 4.146 -11.853 0.192 1.00 0.00 C ATOM 199 O ASN A 15 3.293 -12.624 0.638 1.00 0.00 O ATOM 200 CB ASN A 15 5.836 -13.764 0.166 1.00 0.00 C ATOM 201 CG ASN A 15 6.145 -13.619 1.647 1.00 0.00 C ATOM 202 OD1 ASN A 15 7.290 -13.596 2.070 1.00 0.00 O ATOM 203 ND2 ASN A 15 5.120 -13.495 2.464 1.00 0.00 N ATOM 0 H ASN A 15 6.421 -10.778 0.266 1.00 0.00 H new ATOM 0 HA ASN A 15 5.121 -12.599 -1.516 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.045 -14.503 0.033 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.717 -14.144 -0.351 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.277 -13.378 3.465 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.169 -13.516 2.096 1.00 0.00 H new ATOM 210 N LEU A 16 4.051 -10.530 0.370 1.00 0.00 N ATOM 211 CA LEU A 16 2.871 -9.919 0.964 1.00 0.00 C ATOM 212 C LEU A 16 1.970 -9.281 -0.098 1.00 0.00 C ATOM 213 O LEU A 16 2.389 -9.001 -1.219 1.00 0.00 O ATOM 214 CB LEU A 16 3.325 -8.872 1.985 1.00 0.00 C ATOM 215 CG LEU A 16 4.152 -9.436 3.150 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.536 -8.289 4.081 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.380 -10.470 3.974 1.00 0.00 C ATOM 0 H LEU A 16 4.781 -9.867 0.109 1.00 0.00 H new ATOM 0 HA LEU A 16 2.282 -10.692 1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.915 -8.113 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.445 -8.372 2.389 1.00 0.00 H new ATOM 0 HG LEU A 16 5.026 -9.926 2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.124 -8.677 4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.126 -7.556 3.531 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.633 -7.814 4.465 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.012 -10.835 4.784 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.486 -10.008 4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.092 -11.304 3.334 1.00 0.00 H new ATOM 229 N CYS A 17 0.731 -9.009 0.301 1.00 0.00 N ATOM 230 CA CYS A 17 -0.234 -8.207 -0.433 1.00 0.00 C ATOM 231 C CYS A 17 -0.152 -6.748 0.036 1.00 0.00 C ATOM 232 O CYS A 17 0.706 -6.375 0.839 1.00 0.00 O ATOM 233 CB CYS A 17 -1.638 -8.809 -0.251 1.00 0.00 C ATOM 234 SG CYS A 17 -2.708 -8.755 -1.712 1.00 0.00 S ATOM 0 H CYS A 17 0.359 -9.358 1.184 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.010 -8.216 -1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.531 -9.848 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.137 -8.282 0.562 1.00 0.00 H new ATOM 239 N CYS A 18 -1.043 -5.925 -0.505 1.00 0.00 N ATOM 240 CA CYS A 18 -1.033 -4.471 -0.443 1.00 0.00 C ATOM 241 C CYS A 18 -2.438 -3.931 -0.158 1.00 0.00 C ATOM 242 O CYS A 18 -3.374 -4.132 -0.937 1.00 0.00 O ATOM 243 CB CYS A 18 -0.505 -3.944 -1.778 1.00 0.00 C ATOM 244 SG CYS A 18 -0.458 -2.141 -1.956 1.00 0.00 S ATOM 0 H CYS A 18 -1.841 -6.279 -1.032 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.389 -4.135 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.503 -4.330 -1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.123 -4.352 -2.578 1.00 0.00 H new ATOM 249 N SER A 19 -2.581 -3.247 0.976 1.00 0.00 N ATOM 250 CA SER A 19 -3.835 -2.686 1.439 1.00 0.00 C ATOM 251 C SER A 19 -4.280 -1.556 0.525 1.00 0.00 C ATOM 252 O SER A 19 -3.476 -0.816 -0.054 1.00 0.00 O ATOM 253 CB SER A 19 -3.702 -2.181 2.887 1.00 0.00 C ATOM 254 OG SER A 19 -3.277 -0.831 2.960 1.00 0.00 O ATOM 0 H SER A 19 -1.803 -3.067 1.610 1.00 0.00 H new ATOM 0 HA SER A 19 -4.591 -3.471 1.416 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.662 -2.283 3.392 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.992 -2.810 3.423 1.00 0.00 H new ATOM 0 HG SER A 19 -3.304 -0.529 3.892 1.00 0.00 H new ATOM 260 N GLN A 20 -5.587 -1.337 0.465 1.00 0.00 N ATOM 261 CA GLN A 20 -6.125 -0.239 -0.324 1.00 0.00 C ATOM 262 C GLN A 20 -5.984 1.099 0.412 1.00 0.00 C ATOM 263 O GLN A 20 -6.230 2.147 -0.184 1.00 0.00 O ATOM 264 CB GLN A 20 -7.525 -0.624 -0.820 1.00 0.00 C ATOM 265 CG GLN A 20 -7.459 -1.571 -2.045 1.00 0.00 C ATOM 266 CD GLN A 20 -6.146 -2.352 -2.188 1.00 0.00 C ATOM 267 OE1 GLN A 20 -5.215 -1.894 -2.839 1.00 0.00 O ATOM 268 NE2 GLN A 20 -5.996 -3.491 -1.542 1.00 0.00 N ATOM 0 H GLN A 20 -6.287 -1.899 0.948 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.542 -0.067 -1.228 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.076 -1.109 -0.014 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.077 0.277 -1.086 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.283 -2.282 -1.981 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.615 -0.983 -2.949 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.769 -3.875 -0.999 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.107 -3.988 -1.585 1.00 0.00 H new ATOM 277 N TRP A 21 -5.434 1.087 1.637 1.00 0.00 N ATOM 278 CA TRP A 21 -4.825 2.273 2.233 1.00 0.00 C ATOM 279 C TRP A 21 -3.339 2.426 1.894 1.00 0.00 C ATOM 280 O TRP A 21 -2.832 3.534 1.986 1.00 0.00 O ATOM 281 CB TRP A 21 -5.070 2.330 3.748 1.00 0.00 C ATOM 282 CG TRP A 21 -5.925 3.501 4.110 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.261 3.479 4.314 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.531 4.906 4.150 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.721 4.776 4.455 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.702 5.696 4.331 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.307 5.593 4.020 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.666 7.097 4.366 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.259 7.000 4.041 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.431 7.753 4.223 1.00 0.00 C ATOM 0 H TRP A 21 -5.402 0.260 2.233 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.324 3.130 1.780 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.551 1.409 4.077 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.116 2.396 4.272 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.872 2.590 4.360 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.695 5.022 4.629 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.392 5.031 3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.575 7.665 4.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.313 7.505 3.916 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.383 8.832 4.253 1.00 0.00 H new ATOM 301 N GLY A 22 -2.645 1.377 1.442 1.00 0.00 N ATOM 302 CA GLY A 22 -1.272 1.482 0.945 1.00 0.00 C ATOM 303 C GLY A 22 -0.220 0.800 1.815 1.00 0.00 C ATOM 304 O GLY A 22 0.921 1.263 1.868 1.00 0.00 O ATOM 0 H GLY A 22 -3.021 0.430 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.229 1.052 -0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.015 2.537 0.850 1.00 0.00 H new ATOM 308 N TRP A 23 -0.569 -0.280 2.517 1.00 0.00 N ATOM 309 CA TRP A 23 0.366 -0.913 3.447 1.00 0.00 C ATOM 310 C TRP A 23 0.454 -2.419 3.237 1.00 0.00 C ATOM 311 O TRP A 23 -0.432 -3.007 2.634 1.00 0.00 O ATOM 312 CB TRP A 23 -0.090 -0.561 4.851 1.00 0.00 C ATOM 313 CG TRP A 23 -0.008 0.899 5.151 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.003 1.813 5.068 1.00 0.00 C ATOM 315 CD2 TRP A 23 1.176 1.636 5.554 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.548 3.002 5.603 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.797 2.958 5.896 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.542 1.319 5.639 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.722 3.906 6.355 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.488 2.262 6.082 1.00 0.00 C ATOM 321 CH2 TRP A 23 3.074 3.547 6.469 1.00 0.00 C ATOM 0 H TRP A 23 -1.483 -0.730 2.460 1.00 0.00 H new ATOM 0 HA TRP A 23 1.376 -0.542 3.273 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.119 -0.895 4.986 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.519 -1.107 5.571 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.986 1.642 4.654 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.139 3.818 5.763 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.873 0.330 5.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.398 4.902 6.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.534 1.997 6.124 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.793 4.256 6.853 1.00 0.00 H new ATOM 332 N CYS A 24 1.519 -3.067 3.701 1.00 0.00 N ATOM 333 CA CYS A 24 1.850 -4.397 3.204 1.00 0.00 C ATOM 334 C CYS A 24 1.489 -5.515 4.178 1.00 0.00 C ATOM 335 O CYS A 24 1.826 -5.454 5.358 1.00 0.00 O ATOM 336 CB CYS A 24 3.332 -4.407 2.848 1.00 0.00 C ATOM 337 SG CYS A 24 3.689 -3.268 1.490 1.00 0.00 S ATOM 0 H CYS A 24 2.157 -2.700 4.408 1.00 0.00 H new ATOM 0 HA CYS A 24 1.247 -4.602 2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.920 -4.129 3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.634 -5.416 2.568 1.00 0.00 H new ATOM 342 N GLY A 25 0.823 -6.557 3.673 1.00 0.00 N ATOM 343 CA GLY A 25 0.392 -7.682 4.496 1.00 0.00 C ATOM 344 C GLY A 25 -0.192 -8.823 3.673 1.00 0.00 C ATOM 345 O GLY A 25 -0.646 -8.613 2.558 1.00 0.00 O ATOM 0 H GLY A 25 0.570 -6.641 2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.241 -8.052 5.072 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.354 -7.338 5.213 1.00 0.00 H new ATOM 349 N SER A 26 -0.193 -10.045 4.203 1.00 0.00 N ATOM 350 CA SER A 26 -0.673 -11.240 3.504 1.00 0.00 C ATOM 351 C SER A 26 -2.146 -11.540 3.782 1.00 0.00 C ATOM 352 O SER A 26 -2.662 -12.555 3.324 1.00 0.00 O ATOM 353 CB SER A 26 0.180 -12.423 3.963 1.00 0.00 C ATOM 354 OG SER A 26 0.388 -12.312 5.360 1.00 0.00 O ATOM 0 H SER A 26 0.145 -10.238 5.146 1.00 0.00 H new ATOM 0 HA SER A 26 -0.586 -11.067 2.431 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.319 -13.363 3.728 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.135 -12.428 3.437 1.00 0.00 H new ATOM 0 HG SER A 26 0.933 -13.065 5.671 1.00 0.00 H new ATOM 360 N THR A 27 -2.816 -10.693 4.561 1.00 0.00 N ATOM 361 CA THR A 27 -4.134 -10.948 5.125 1.00 0.00 C ATOM 362 C THR A 27 -5.206 -10.130 4.406 1.00 0.00 C ATOM 363 O THR A 27 -4.895 -9.191 3.674 1.00 0.00 O ATOM 364 CB THR A 27 -4.057 -10.578 6.606 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.553 -9.271 6.707 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.055 -11.474 7.338 1.00 0.00 C ATOM 0 H THR A 27 -2.442 -9.781 4.824 1.00 0.00 H new ATOM 0 HA THR A 27 -4.413 -11.995 5.003 1.00 0.00 H new ATOM 0 HB THR A 27 -5.052 -10.685 7.039 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.196 -8.709 7.188 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.017 -11.193 8.390 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.367 -12.515 7.252 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.067 -11.353 6.894 1.00 0.00 H new ATOM 374 N ASP A 28 -6.484 -10.477 4.581 1.00 0.00 N ATOM 375 CA ASP A 28 -7.568 -9.909 3.771 1.00 0.00 C ATOM 376 C ASP A 28 -7.604 -8.378 3.854 1.00 0.00 C ATOM 377 O ASP A 28 -7.520 -7.690 2.839 1.00 0.00 O ATOM 378 CB ASP A 28 -8.902 -10.535 4.196 1.00 0.00 C ATOM 379 CG ASP A 28 -10.061 -10.110 3.291 1.00 0.00 C ATOM 380 OD1 ASP A 28 -9.775 -9.614 2.175 1.00 0.00 O ATOM 381 OD2 ASP A 28 -11.219 -10.283 3.722 1.00 0.00 O ATOM 0 H ASP A 28 -6.795 -11.152 5.280 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.385 -10.150 2.724 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.812 -11.621 4.180 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.123 -10.248 5.224 1.00 0.00 H new ATOM 386 N GLU A 29 -7.593 -7.823 5.062 1.00 0.00 N ATOM 387 CA GLU A 29 -7.544 -6.379 5.288 1.00 0.00 C ATOM 388 C GLU A 29 -6.244 -5.715 4.794 1.00 0.00 C ATOM 389 O GLU A 29 -6.165 -4.488 4.730 1.00 0.00 O ATOM 390 CB GLU A 29 -7.856 -6.076 6.765 1.00 0.00 C ATOM 391 CG GLU A 29 -6.754 -6.395 7.790 1.00 0.00 C ATOM 392 CD GLU A 29 -6.341 -7.873 7.873 1.00 0.00 C ATOM 393 OE1 GLU A 29 -7.133 -8.748 7.458 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.198 -8.126 8.316 1.00 0.00 O ATOM 0 H GLU A 29 -7.618 -8.369 5.923 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.317 -5.921 4.671 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.101 -5.017 6.849 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.750 -6.634 7.044 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.872 -5.802 7.547 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.093 -6.074 8.775 1.00 0.00 H new ATOM 401 N TYR A 30 -5.252 -6.504 4.365 1.00 0.00 N ATOM 402 CA TYR A 30 -4.066 -6.025 3.662 1.00 0.00 C ATOM 403 C TYR A 30 -4.018 -6.469 2.197 1.00 0.00 C ATOM 404 O TYR A 30 -3.044 -6.166 1.516 1.00 0.00 O ATOM 405 CB TYR A 30 -2.810 -6.493 4.399 1.00 0.00 C ATOM 406 CG TYR A 30 -2.501 -5.652 5.614 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.152 -5.904 6.831 1.00 0.00 C ATOM 408 CD2 TYR A 30 -1.626 -4.561 5.498 1.00 0.00 C ATOM 409 CE1 TYR A 30 -2.965 -5.038 7.922 1.00 0.00 C ATOM 410 CE2 TYR A 30 -1.410 -3.717 6.600 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.102 -3.942 7.801 1.00 0.00 C ATOM 412 OH TYR A 30 -1.998 -3.046 8.817 1.00 0.00 O ATOM 0 H TYR A 30 -5.256 -7.515 4.502 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.113 -4.936 3.654 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.938 -7.532 4.704 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.961 -6.464 3.716 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.797 -6.764 6.930 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.120 -4.371 4.563 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.485 -5.217 8.851 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.712 -2.896 6.524 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.165 -3.498 9.670 1.00 0.00 H new ATOM 422 N CYS A 31 -5.036 -7.164 1.685 1.00 0.00 N ATOM 423 CA CYS A 31 -5.034 -7.649 0.307 1.00 0.00 C ATOM 424 C CYS A 31 -6.251 -7.162 -0.493 1.00 0.00 C ATOM 425 O CYS A 31 -6.137 -6.895 -1.685 1.00 0.00 O ATOM 426 CB CYS A 31 -4.931 -9.174 0.341 1.00 0.00 C ATOM 427 SG CYS A 31 -4.284 -9.939 -1.173 1.00 0.00 S ATOM 0 H CYS A 31 -5.877 -7.404 2.210 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.173 -7.236 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.291 -9.460 1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.920 -9.585 0.542 1.00 0.00 H new ATOM 432 N SER A 32 -7.402 -6.982 0.162 1.00 0.00 N ATOM 433 CA SER A 32 -8.588 -6.450 -0.487 1.00 0.00 C ATOM 434 C SER A 32 -8.855 -5.023 -0.030 1.00 0.00 C ATOM 435 O SER A 32 -8.406 -4.072 -0.667 1.00 0.00 O ATOM 436 CB SER A 32 -9.791 -7.348 -0.201 1.00 0.00 C ATOM 437 OG SER A 32 -10.184 -7.271 1.149 1.00 0.00 O ATOM 0 H SER A 32 -7.530 -7.201 1.150 1.00 0.00 H new ATOM 0 HA SER A 32 -8.419 -6.431 -1.564 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.624 -7.056 -0.841 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.544 -8.380 -0.451 1.00 0.00 H new ATOM 0 HG SER A 32 -10.441 -6.350 1.363 1.00 0.00 H new HETATM 443 N NH2 A 33 -9.613 -4.873 1.058 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -9.198 9.080 8.451 1.00 0.00 C HETATM 448 C2 NAG A 34 -9.015 7.830 7.604 1.00 0.00 C HETATM 449 C3 NAG A 34 -7.737 7.104 8.070 1.00 0.00 C HETATM 450 C4 NAG A 34 -6.515 8.049 7.969 1.00 0.00 C HETATM 451 C5 NAG A 34 -6.860 9.296 8.797 1.00 0.00 C HETATM 452 C6 NAG A 34 -5.714 10.325 8.842 1.00 0.00 C HETATM 453 C7 NAG A 34 -10.576 6.118 6.698 1.00 0.00 C HETATM 454 C8 NAG A 34 -11.919 5.475 6.840 1.00 0.00 C HETATM 455 N2 NAG A 34 -10.223 6.972 7.649 1.00 0.00 N HETATM 456 O1 NAG A 34 -10.279 9.792 7.945 1.00 0.00 O HETATM 457 O3 NAG A 34 -7.578 5.970 7.246 1.00 0.00 O HETATM 458 O4 NAG A 34 -5.256 7.510 8.449 1.00 0.00 O HETATM 459 O5 NAG A 34 -8.046 9.899 8.307 1.00 0.00 O HETATM 460 O6 NAG A 34 -5.061 10.504 7.602 1.00 0.00 O HETATM 461 O7 NAG A 34 -9.833 5.840 5.763 1.00 0.00 O HETATM 0 HO6 NAG A 34 -4.249 9.956 7.578 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.281 6.252 6.355 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -10.415 10.603 8.478 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -10.825 7.044 8.469 1.00 0.00 H new HETATM 0 H83 NAG A 34 -11.956 4.912 7.773 1.00 0.00 H new HETATM 0 H82 NAG A 34 -12.691 6.244 6.849 1.00 0.00 H new HETATM 0 H81 NAG A 34 -12.090 4.800 6.002 1.00 0.00 H new HETATM 0 H62 NAG A 34 -6.112 11.284 9.175 1.00 0.00 H new HETATM 0 H61 NAG A 34 -4.982 10.008 9.585 1.00 0.00 H new HETATM 0 H5 NAG A 34 -7.018 8.959 9.822 1.00 0.00 H new HETATM 0 H4 NAG A 34 -6.349 8.242 6.909 1.00 0.00 H new HETATM 0 H3 NAG A 34 -7.817 6.800 9.114 1.00 0.00 H new HETATM 0 H2 NAG A 34 -8.890 8.099 6.555 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.355 8.807 9.495 1.00 0.00 H new HETATM 476 C1 NAG A 35 -4.821 6.316 7.888 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.295 6.214 7.910 1.00 0.00 C HETATM 478 C3 NAG A 35 -2.884 4.759 7.633 1.00 0.00 C HETATM 479 C4 NAG A 35 -3.621 3.726 8.507 1.00 0.00 C HETATM 480 C5 NAG A 35 -5.107 3.994 8.283 1.00 0.00 C HETATM 481 C6 NAG A 35 -5.997 3.073 9.127 1.00 0.00 C HETATM 482 C7 NAG A 35 -2.356 8.370 7.060 1.00 0.00 C HETATM 483 C8 NAG A 35 -1.444 8.974 6.037 1.00 0.00 C HETATM 484 N2 NAG A 35 -2.635 7.085 6.910 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.475 4.740 7.788 1.00 0.00 O HETATM 486 O4 NAG A 35 -3.326 2.358 8.109 1.00 0.00 O HETATM 487 O5 NAG A 35 -5.373 5.307 8.727 1.00 0.00 O HETATM 488 O6 NAG A 35 -5.794 3.375 10.495 1.00 0.00 O HETATM 489 O7 NAG A 35 -2.804 9.067 7.960 1.00 0.00 O HETATM 0 HO6 NAG A 35 -5.635 4.337 10.598 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.061 5.274 7.078 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -2.371 6.655 6.024 1.00 0.00 H new HETATM 0 H83 NAG A 35 -0.485 8.455 6.053 1.00 0.00 H new HETATM 0 H82 NAG A 35 -1.892 8.878 5.048 1.00 0.00 H new HETATM 0 H81 NAG A 35 -1.290 10.029 6.265 1.00 0.00 H new HETATM 0 H62 NAG A 35 -7.045 3.212 8.861 1.00 0.00 H new HETATM 0 H61 NAG A 35 -5.754 2.029 8.930 1.00 0.00 H new HETATM 0 H5 NAG A 35 -5.321 3.833 7.226 1.00 0.00 H new HETATM 0 H4 NAG A 35 -3.313 3.825 9.548 1.00 0.00 H new HETATM 0 H3 NAG A 35 -3.175 4.451 6.629 1.00 0.00 H new HETATM 0 H2 NAG A 35 -2.972 6.545 8.897 1.00 0.00 H new HETATM 503 C1 NAG A 36 -2.478 1.618 8.932 1.00 0.00 C HETATM 504 C2 NAG A 36 -1.905 0.470 8.110 1.00 0.00 C HETATM 505 C3 NAG A 36 -0.701 -0.111 8.866 1.00 0.00 C HETATM 506 C4 NAG A 36 0.391 0.930 9.148 1.00 0.00 C HETATM 507 C5 NAG A 36 -0.332 1.973 10.003 1.00 0.00 C HETATM 508 C6 NAG A 36 0.537 3.190 10.345 1.00 0.00 C HETATM 509 C7 NAG A 36 -3.573 -0.756 6.665 1.00 0.00 C HETATM 510 C8 NAG A 36 -4.590 -1.858 6.657 1.00 0.00 C HETATM 511 N2 NAG A 36 -2.923 -0.572 7.814 1.00 0.00 N HETATM 512 O3 NAG A 36 -0.170 -1.167 8.102 1.00 0.00 O HETATM 513 O4 NAG A 36 1.471 0.356 9.933 1.00 0.00 O HETATM 514 O5 NAG A 36 -1.429 2.499 9.299 1.00 0.00 O HETATM 515 O6 NAG A 36 0.739 3.970 9.185 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.396 -0.110 5.635 1.00 0.00 O HETATM 0 HO6 NAG A 36 -0.111 4.072 8.707 1.00 0.00 H new HETATM 0 HO4 NAG A 36 2.223 0.984 9.963 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -0.790 -1.926 8.117 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -3.149 -1.216 8.572 1.00 0.00 H new HETATM 0 H83 NAG A 36 -4.102 -2.806 6.884 1.00 0.00 H new HETATM 0 H82 NAG A 36 -5.353 -1.654 7.408 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.055 -1.916 5.673 1.00 0.00 H new HETATM 0 H62 NAG A 36 0.054 3.788 11.118 1.00 0.00 H new HETATM 0 H61 NAG A 36 1.496 2.863 10.747 1.00 0.00 H new HETATM 0 H5 NAG A 36 -0.613 1.444 10.914 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.832 1.322 8.232 1.00 0.00 H new HETATM 0 H3 NAG A 36 -1.049 -0.461 9.838 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.583 0.850 7.140 1.00 0.00 H new