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 -81:sc= 1.92 USER MOD Set 1.2: A 36 NAG O6 : rot -51:sc= 1.42 USER MOD Set 2.1: A 30 TYR OH : rot 162:sc= 1.23 USER MOD Set 2.2: A 36 NAG O3 : rot 180:sc= 1.03 USER MOD Set 3.1: A 14 ASN : amide:sc= 1.15 K(o=2.1,f=1.4) USER MOD Set 3.2: A 15 ASN : amide:sc= 0.98 K(o=2.1,f=1.4) USER MOD Single : A 1 GLU N :NH3+ -159:sc= 1.21 (180deg=0.508) USER MOD Single : A 2 GLN : amide:sc= 0.864 K(o=0.86,f=-4.4!) USER MOD Single : A 6 GLN : amide:sc= 1.19! C(o=1.2!,f=-16!) USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= 3.28 (180deg=3.11) USER MOD Single : A 19 SER OG : rot -178:sc= 2.82 USER MOD Single : A 20 GLN : amide:sc= 0.679! C(o=0.68!,f=-5.6!) USER MOD Single : A 26 SER OG : rot 73:sc= 0.503 USER MOD Single : A 27 THR OG1 : rot 151:sc= 1.13 USER MOD Single : A 32 SER OG : rot 87:sc= 1.3 USER MOD Single : A 34 NAG O1 : rot 180:sc= 0 USER MOD Single : A 34 NAG O3 : rot 63:sc= 0.565 USER MOD Single : A 34 NAG O6 : rot 104:sc= 1.28 USER MOD Single : A 35 NAG O6 : rot 37:sc= 1.12 USER MOD Single : A 36 NAG O4 : rot 160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.393 6.867 4.350 1.00 0.00 N ATOM 2 CA GLU A 1 1.971 5.461 4.178 1.00 0.00 C ATOM 3 C GLU A 1 3.111 4.696 3.520 1.00 0.00 C ATOM 4 O GLU A 1 4.194 5.265 3.420 1.00 0.00 O ATOM 5 CB GLU A 1 0.631 5.338 3.433 1.00 0.00 C ATOM 6 CG GLU A 1 -0.449 6.309 3.942 1.00 0.00 C ATOM 7 CD GLU A 1 -0.505 6.376 5.469 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.442 6.988 6.008 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.430 5.808 6.100 1.00 0.00 O ATOM 0 H1 GLU A 1 1.814 7.315 5.089 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.394 6.897 4.629 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.268 7.379 3.454 1.00 0.00 H new ATOM 0 HA GLU A 1 1.773 5.012 5.151 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.798 5.518 2.371 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.264 4.316 3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.253 7.305 3.545 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.421 5.999 3.559 1.00 0.00 H new ATOM 18 N GLN A 2 2.919 3.434 3.129 1.00 0.00 N ATOM 19 CA GLN A 2 4.022 2.516 2.833 1.00 0.00 C ATOM 20 C GLN A 2 3.931 1.828 1.469 1.00 0.00 C ATOM 21 O GLN A 2 4.956 1.400 0.939 1.00 0.00 O ATOM 22 CB GLN A 2 4.034 1.493 3.973 1.00 0.00 C ATOM 23 CG GLN A 2 4.839 0.208 3.771 1.00 0.00 C ATOM 24 CD GLN A 2 4.695 -0.660 5.015 1.00 0.00 C ATOM 25 OE1 GLN A 2 3.820 -1.511 5.106 1.00 0.00 O ATOM 26 NE2 GLN A 2 5.510 -0.423 6.023 1.00 0.00 N ATOM 0 H GLN A 2 1.995 3.020 3.009 1.00 0.00 H new ATOM 0 HA GLN A 2 4.951 3.083 2.770 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.415 1.990 4.865 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.002 1.212 4.181 1.00 0.00 H new ATOM 0 HG2 GLN A 2 4.480 -0.328 2.893 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.888 0.444 3.594 1.00 0.00 H new ATOM 0 HE21 GLN A 2 6.236 0.289 5.936 1.00 0.00 H new ATOM 0 HE22 GLN A 2 5.415 -0.951 6.890 1.00 0.00 H new ATOM 35 N CYS A 3 2.747 1.709 0.868 1.00 0.00 N ATOM 36 CA CYS A 3 2.602 0.999 -0.398 1.00 0.00 C ATOM 37 C CYS A 3 1.361 1.403 -1.195 1.00 0.00 C ATOM 38 O CYS A 3 0.469 2.094 -0.700 1.00 0.00 O ATOM 39 CB CYS A 3 2.596 -0.512 -0.121 1.00 0.00 C ATOM 40 SG CYS A 3 1.217 -1.081 0.909 1.00 0.00 S ATOM 0 H CYS A 3 1.878 2.095 1.238 1.00 0.00 H new ATOM 0 HA CYS A 3 3.451 1.275 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.566 -1.043 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.533 -0.783 0.366 1.00 0.00 H new ATOM 45 N GLY A 4 1.297 0.919 -2.438 1.00 0.00 N ATOM 46 CA GLY A 4 0.113 1.082 -3.277 1.00 0.00 C ATOM 47 C GLY A 4 -0.067 2.518 -3.769 1.00 0.00 C ATOM 48 O GLY A 4 0.883 3.296 -3.798 1.00 0.00 O ATOM 0 H GLY A 4 2.058 0.408 -2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.186 0.414 -4.136 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.771 0.782 -2.714 1.00 0.00 H new ATOM 52 N ARG A 5 -1.279 2.858 -4.221 1.00 0.00 N ATOM 53 CA ARG A 5 -1.655 4.134 -4.852 1.00 0.00 C ATOM 54 C ARG A 5 -0.994 5.362 -4.205 1.00 0.00 C ATOM 55 O ARG A 5 -0.241 6.086 -4.848 1.00 0.00 O ATOM 56 CB ARG A 5 -3.193 4.276 -4.867 1.00 0.00 C ATOM 57 CG ARG A 5 -3.954 3.009 -5.308 1.00 0.00 C ATOM 58 CD ARG A 5 -4.696 2.290 -4.163 1.00 0.00 C ATOM 59 NE ARG A 5 -3.852 2.090 -2.973 1.00 0.00 N ATOM 60 CZ ARG A 5 -3.780 1.048 -2.158 1.00 0.00 C ATOM 61 NH1 ARG A 5 -4.492 -0.042 -2.293 1.00 0.00 N ATOM 62 NH2 ARG A 5 -2.947 1.091 -1.155 1.00 0.00 N ATOM 0 H ARG A 5 -2.070 2.217 -4.154 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.277 4.105 -5.874 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.528 4.555 -3.868 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.462 5.095 -5.534 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.675 3.281 -6.079 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.248 2.314 -5.762 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.576 2.870 -3.885 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.051 1.322 -4.518 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.233 2.867 -2.743 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.154 -0.127 -3.064 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.385 -0.807 -1.627 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.366 1.917 -1.010 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.877 0.299 -0.516 1.00 0.00 H new ATOM 76 N GLN A 6 -1.229 5.552 -2.909 1.00 0.00 N ATOM 77 CA GLN A 6 -0.690 6.639 -2.084 1.00 0.00 C ATOM 78 C GLN A 6 0.839 6.598 -1.923 1.00 0.00 C ATOM 79 O GLN A 6 1.431 7.568 -1.460 1.00 0.00 O ATOM 80 CB GLN A 6 -1.394 6.669 -0.712 1.00 0.00 C ATOM 81 CG GLN A 6 -1.338 5.344 0.068 1.00 0.00 C ATOM 82 CD GLN A 6 -2.490 4.414 -0.298 1.00 0.00 C ATOM 83 OE1 GLN A 6 -2.448 3.706 -1.300 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.542 4.371 0.486 1.00 0.00 N ATOM 0 H GLN A 6 -1.830 4.923 -2.376 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.901 7.565 -2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.942 7.452 -0.104 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.438 6.944 -0.861 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.391 4.844 -0.135 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.366 5.552 1.138 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.581 4.958 1.320 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.320 3.751 0.262 1.00 0.00 H new ATOM 93 N ALA A 7 1.489 5.514 -2.350 1.00 0.00 N ATOM 94 CA ALA A 7 2.930 5.415 -2.530 1.00 0.00 C ATOM 95 C ALA A 7 3.270 5.220 -4.021 1.00 0.00 C ATOM 96 O ALA A 7 4.172 4.457 -4.369 1.00 0.00 O ATOM 97 CB ALA A 7 3.452 4.267 -1.660 1.00 0.00 C ATOM 0 H ALA A 7 1.003 4.650 -2.588 1.00 0.00 H new ATOM 0 HA ALA A 7 3.419 6.337 -2.215 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.531 4.179 -1.783 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.221 4.469 -0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.975 3.335 -1.963 1.00 0.00 H new ATOM 103 N GLY A 8 2.500 5.833 -4.930 1.00 0.00 N ATOM 104 CA GLY A 8 2.788 5.810 -6.365 1.00 0.00 C ATOM 105 C GLY A 8 2.612 4.435 -7.009 1.00 0.00 C ATOM 106 O GLY A 8 3.079 4.213 -8.122 1.00 0.00 O ATOM 0 H GLY A 8 1.660 6.358 -4.688 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.135 6.523 -6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.812 6.148 -6.526 1.00 0.00 H new ATOM 110 N GLY A 9 1.982 3.491 -6.306 1.00 0.00 N ATOM 111 CA GLY A 9 1.878 2.100 -6.732 1.00 0.00 C ATOM 112 C GLY A 9 2.976 1.206 -6.153 1.00 0.00 C ATOM 113 O GLY A 9 2.967 0.006 -6.413 1.00 0.00 O ATOM 0 H GLY A 9 1.525 3.677 -5.413 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.905 1.708 -6.435 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.920 2.056 -7.820 1.00 0.00 H new ATOM 117 N LYS A 10 3.918 1.742 -5.361 1.00 0.00 N ATOM 118 CA LYS A 10 5.053 0.961 -4.852 1.00 0.00 C ATOM 119 C LYS A 10 4.570 -0.239 -4.027 1.00 0.00 C ATOM 120 O LYS A 10 4.013 -0.056 -2.940 1.00 0.00 O ATOM 121 CB LYS A 10 6.000 1.900 -4.085 1.00 0.00 C ATOM 122 CG LYS A 10 7.453 1.409 -4.001 1.00 0.00 C ATOM 123 CD LYS A 10 7.736 0.272 -3.014 1.00 0.00 C ATOM 124 CE LYS A 10 7.393 0.664 -1.573 1.00 0.00 C ATOM 125 NZ LYS A 10 6.090 0.113 -1.145 1.00 0.00 N ATOM 0 H LYS A 10 3.914 2.716 -5.059 1.00 0.00 H new ATOM 0 HA LYS A 10 5.618 0.530 -5.678 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.988 2.879 -4.564 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.616 2.036 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.760 1.082 -4.994 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.084 2.257 -3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.157 -0.607 -3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.788 -0.006 -3.073 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.175 0.306 -0.904 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.373 1.750 -1.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.888 0.416 -0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.341 0.461 -1.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.122 -0.926 -1.185 1.00 0.00 H new ATOM 139 N LEU A 11 4.790 -1.451 -4.545 1.00 0.00 N ATOM 140 CA LEU A 11 4.334 -2.732 -3.993 1.00 0.00 C ATOM 141 C LEU A 11 5.036 -3.130 -2.679 1.00 0.00 C ATOM 142 O LEU A 11 5.801 -2.360 -2.100 1.00 0.00 O ATOM 143 CB LEU A 11 4.497 -3.818 -5.075 1.00 0.00 C ATOM 144 CG LEU A 11 3.756 -3.515 -6.389 1.00 0.00 C ATOM 145 CD1 LEU A 11 3.971 -4.674 -7.361 1.00 0.00 C ATOM 146 CD2 LEU A 11 2.253 -3.352 -6.168 1.00 0.00 C ATOM 0 H LEU A 11 5.320 -1.572 -5.408 1.00 0.00 H new ATOM 0 HA LEU A 11 3.284 -2.624 -3.721 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.558 -3.944 -5.290 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.137 -4.767 -4.678 1.00 0.00 H new ATOM 0 HG LEU A 11 4.153 -2.582 -6.788 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.449 -4.467 -8.295 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.037 -4.790 -7.559 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.581 -5.593 -6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.766 -3.139 -7.120 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.845 -4.272 -5.750 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.074 -2.528 -5.477 1.00 0.00 H new ATOM 158 N CYS A 12 4.731 -4.327 -2.177 1.00 0.00 N ATOM 159 CA CYS A 12 5.181 -4.826 -0.881 1.00 0.00 C ATOM 160 C CYS A 12 6.240 -5.932 -1.012 1.00 0.00 C ATOM 161 O CYS A 12 6.440 -6.470 -2.100 1.00 0.00 O ATOM 162 CB CYS A 12 3.926 -5.295 -0.151 1.00 0.00 C ATOM 163 SG CYS A 12 2.980 -3.890 0.462 1.00 0.00 S ATOM 0 H CYS A 12 4.146 -4.995 -2.678 1.00 0.00 H new ATOM 0 HA CYS A 12 5.686 -4.043 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.308 -5.889 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.204 -5.943 0.681 1.00 0.00 H new ATOM 168 N PRO A 13 6.957 -6.257 0.077 1.00 0.00 N ATOM 169 CA PRO A 13 8.156 -7.083 -0.009 1.00 0.00 C ATOM 170 C PRO A 13 7.861 -8.583 -0.100 1.00 0.00 C ATOM 171 O PRO A 13 6.755 -9.048 0.191 1.00 0.00 O ATOM 172 CB PRO A 13 8.966 -6.739 1.246 1.00 0.00 C ATOM 173 CG PRO A 13 7.890 -6.360 2.261 1.00 0.00 C ATOM 174 CD PRO A 13 6.848 -5.654 1.398 1.00 0.00 C ATOM 0 HA PRO A 13 8.702 -6.871 -0.928 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.561 -7.587 1.587 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.658 -5.916 1.066 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.476 -7.237 2.759 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.281 -5.706 3.040 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.846 -5.786 1.807 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.036 -4.581 1.356 1.00 0.00 H new ATOM 182 N ASN A 14 8.903 -9.331 -0.486 1.00 0.00 N ATOM 183 CA ASN A 14 8.985 -10.786 -0.648 1.00 0.00 C ATOM 184 C ASN A 14 7.906 -11.379 -1.566 1.00 0.00 C ATOM 185 O ASN A 14 8.209 -11.882 -2.642 1.00 0.00 O ATOM 186 CB ASN A 14 9.026 -11.459 0.734 1.00 0.00 C ATOM 187 CG ASN A 14 9.670 -12.832 0.648 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.883 -12.949 0.607 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.905 -13.902 0.609 1.00 0.00 N ATOM 0 H ASN A 14 9.794 -8.889 -0.714 1.00 0.00 H new ATOM 0 HA ASN A 14 9.917 -11.000 -1.172 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.584 -10.834 1.431 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.014 -11.551 1.128 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.327 -14.828 0.545 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.890 -13.805 0.643 1.00 0.00 H new ATOM 196 N ASN A 15 6.652 -11.323 -1.126 1.00 0.00 N ATOM 197 CA ASN A 15 5.484 -11.836 -1.832 1.00 0.00 C ATOM 198 C ASN A 15 4.168 -11.221 -1.319 1.00 0.00 C ATOM 199 O ASN A 15 3.116 -11.847 -1.458 1.00 0.00 O ATOM 200 CB ASN A 15 5.478 -13.369 -1.704 1.00 0.00 C ATOM 201 CG ASN A 15 5.252 -13.824 -0.273 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.177 -14.182 0.441 1.00 0.00 O ATOM 203 ND2 ASN A 15 4.021 -13.788 0.189 1.00 0.00 N ATOM 0 H ASN A 15 6.413 -10.900 -0.229 1.00 0.00 H new ATOM 0 HA ASN A 15 5.551 -11.550 -2.882 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.697 -13.782 -2.342 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.427 -13.766 -2.064 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.830 -14.061 1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.257 -13.487 -0.417 1.00 0.00 H new ATOM 210 N LEU A 16 4.213 -10.085 -0.612 1.00 0.00 N ATOM 211 CA LEU A 16 3.056 -9.600 0.129 1.00 0.00 C ATOM 212 C LEU A 16 2.185 -8.632 -0.674 1.00 0.00 C ATOM 213 O LEU A 16 2.581 -8.095 -1.706 1.00 0.00 O ATOM 214 CB LEU A 16 3.554 -8.953 1.426 1.00 0.00 C ATOM 215 CG LEU A 16 4.183 -9.959 2.400 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.586 -9.212 3.665 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.193 -11.047 2.814 1.00 0.00 C ATOM 0 H LEU A 16 5.039 -9.490 -0.541 1.00 0.00 H new ATOM 0 HA LEU A 16 2.409 -10.449 0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.288 -8.185 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.720 -8.453 1.918 1.00 0.00 H new ATOM 0 HG LEU A 16 5.033 -10.424 1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.036 -9.909 4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.307 -8.434 3.414 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.704 -8.757 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.679 -11.738 3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.334 -10.590 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.860 -11.591 1.930 1.00 0.00 H new ATOM 229 N CYS A 17 0.988 -8.394 -0.144 1.00 0.00 N ATOM 230 CA CYS A 17 -0.004 -7.480 -0.686 1.00 0.00 C ATOM 231 C CYS A 17 0.001 -6.164 0.100 1.00 0.00 C ATOM 232 O CYS A 17 0.789 -5.979 1.030 1.00 0.00 O ATOM 233 CB CYS A 17 -1.377 -8.162 -0.661 1.00 0.00 C ATOM 234 SG CYS A 17 -2.412 -7.868 -2.115 1.00 0.00 S ATOM 0 H CYS A 17 0.673 -8.854 0.710 1.00 0.00 H new ATOM 0 HA CYS A 17 0.237 -7.233 -1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.229 -9.236 -0.552 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.917 -7.823 0.223 1.00 0.00 H new ATOM 239 N CYS A 18 -0.875 -5.245 -0.297 1.00 0.00 N ATOM 240 CA CYS A 18 -0.965 -3.890 0.227 1.00 0.00 C ATOM 241 C CYS A 18 -2.421 -3.542 0.551 1.00 0.00 C ATOM 242 O CYS A 18 -3.325 -3.864 -0.217 1.00 0.00 O ATOM 243 CB CYS A 18 -0.424 -2.932 -0.837 1.00 0.00 C ATOM 244 SG CYS A 18 -0.394 -1.196 -0.328 1.00 0.00 S ATOM 0 H CYS A 18 -1.568 -5.434 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.383 -3.805 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.588 -3.238 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.033 -3.025 -1.736 1.00 0.00 H new ATOM 249 N SER A 19 -2.640 -2.846 1.666 1.00 0.00 N ATOM 250 CA SER A 19 -3.954 -2.422 2.125 1.00 0.00 C ATOM 251 C SER A 19 -4.574 -1.371 1.212 1.00 0.00 C ATOM 252 O SER A 19 -3.996 -0.938 0.212 1.00 0.00 O ATOM 253 CB SER A 19 -3.855 -1.890 3.562 1.00 0.00 C ATOM 254 OG SER A 19 -3.245 -0.620 3.622 1.00 0.00 O ATOM 0 H SER A 19 -1.886 -2.556 2.288 1.00 0.00 H new ATOM 0 HA SER A 19 -4.609 -3.293 2.100 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.854 -1.832 3.995 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.285 -2.593 4.169 1.00 0.00 H new ATOM 0 HG SER A 19 -3.179 -0.333 4.557 1.00 0.00 H new ATOM 260 N GLN A 20 -5.764 -0.909 1.586 1.00 0.00 N ATOM 261 CA GLN A 20 -6.443 0.207 0.941 1.00 0.00 C ATOM 262 C GLN A 20 -5.747 1.499 1.370 1.00 0.00 C ATOM 263 O GLN A 20 -5.446 2.369 0.550 1.00 0.00 O ATOM 264 CB GLN A 20 -7.938 0.236 1.328 1.00 0.00 C ATOM 265 CG GLN A 20 -8.646 -1.135 1.343 1.00 0.00 C ATOM 266 CD GLN A 20 -8.213 -2.005 2.523 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.630 -1.518 3.484 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.332 -3.312 2.433 1.00 0.00 N ATOM 0 H GLN A 20 -6.292 -1.309 2.361 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.391 0.098 -0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.031 0.684 2.317 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.463 0.889 0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.725 -0.983 1.385 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.434 -1.660 0.412 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.816 -3.726 1.636 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.940 -3.911 3.160 1.00 0.00 H new ATOM 277 N TRP A 21 -5.422 1.590 2.666 1.00 0.00 N ATOM 278 CA TRP A 21 -4.769 2.759 3.238 1.00 0.00 C ATOM 279 C TRP A 21 -3.273 2.844 2.938 1.00 0.00 C ATOM 280 O TRP A 21 -2.720 3.940 3.003 1.00 0.00 O ATOM 281 CB TRP A 21 -5.088 2.889 4.734 1.00 0.00 C ATOM 282 CG TRP A 21 -5.951 4.082 4.976 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.281 4.068 5.212 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.580 5.481 4.821 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.760 5.367 5.179 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.763 6.272 4.880 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.363 6.158 4.606 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.746 7.659 4.675 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.334 7.546 4.379 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.524 8.294 4.392 1.00 0.00 C ATOM 0 H TRP A 21 -5.608 0.850 3.343 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.192 3.627 2.733 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.593 1.989 5.085 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.163 2.979 5.304 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.875 3.185 5.397 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.732 5.623 5.354 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.437 5.602 4.616 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.660 8.232 4.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.392 8.040 4.194 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.500 9.354 4.185 1.00 0.00 H new ATOM 301 N GLY A 22 -2.642 1.765 2.477 1.00 0.00 N ATOM 302 CA GLY A 22 -1.297 1.831 1.909 1.00 0.00 C ATOM 303 C GLY A 22 -0.245 1.148 2.754 1.00 0.00 C ATOM 304 O GLY A 22 0.859 1.677 2.860 1.00 0.00 O ATOM 0 H GLY A 22 -3.045 0.828 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.308 1.375 0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.020 2.877 1.775 1.00 0.00 H new ATOM 308 N TRP A 23 -0.565 0.003 3.361 1.00 0.00 N ATOM 309 CA TRP A 23 0.355 -0.676 4.267 1.00 0.00 C ATOM 310 C TRP A 23 0.410 -2.176 3.955 1.00 0.00 C ATOM 311 O TRP A 23 -0.552 -2.719 3.424 1.00 0.00 O ATOM 312 CB TRP A 23 -0.128 -0.351 5.675 1.00 0.00 C ATOM 313 CG TRP A 23 -0.133 1.118 5.989 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.158 1.987 5.824 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.979 1.914 6.479 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.804 3.210 6.360 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.509 3.220 6.776 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.339 1.652 6.712 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.342 4.208 7.321 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.189 2.629 7.265 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.691 3.906 7.573 1.00 0.00 C ATOM 0 H TRP A 23 -1.459 -0.473 3.239 1.00 0.00 H new ATOM 0 HA TRP A 23 1.385 -0.337 4.155 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.137 -0.744 5.803 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.508 -0.865 6.395 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.101 1.760 5.349 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.436 4.007 6.438 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.741 0.681 6.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.951 5.190 7.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.227 2.396 7.453 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.343 4.653 8.002 1.00 0.00 H new ATOM 332 N CYS A 24 1.536 -2.851 4.193 1.00 0.00 N ATOM 333 CA CYS A 24 1.757 -4.177 3.607 1.00 0.00 C ATOM 334 C CYS A 24 1.152 -5.320 4.432 1.00 0.00 C ATOM 335 O CYS A 24 1.020 -5.214 5.649 1.00 0.00 O ATOM 336 CB CYS A 24 3.263 -4.386 3.412 1.00 0.00 C ATOM 337 SG CYS A 24 3.988 -3.323 2.137 1.00 0.00 S ATOM 0 H CYS A 24 2.299 -2.510 4.778 1.00 0.00 H new ATOM 0 HA CYS A 24 1.239 -4.204 2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.772 -4.202 4.358 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.445 -5.428 3.150 1.00 0.00 H new ATOM 342 N GLY A 25 0.829 -6.450 3.795 1.00 0.00 N ATOM 343 CA GLY A 25 0.288 -7.595 4.526 1.00 0.00 C ATOM 344 C GLY A 25 0.131 -8.865 3.694 1.00 0.00 C ATOM 345 O GLY A 25 0.287 -8.853 2.476 1.00 0.00 O ATOM 0 H GLY A 25 0.931 -6.594 2.790 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.940 -7.810 5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.685 -7.322 4.934 1.00 0.00 H new ATOM 349 N SER A 26 -0.187 -9.979 4.360 1.00 0.00 N ATOM 350 CA SER A 26 -0.372 -11.295 3.736 1.00 0.00 C ATOM 351 C SER A 26 -1.834 -11.740 3.791 1.00 0.00 C ATOM 352 O SER A 26 -2.101 -12.936 3.906 1.00 0.00 O ATOM 353 CB SER A 26 0.505 -12.337 4.444 1.00 0.00 C ATOM 354 OG SER A 26 -0.109 -12.775 5.638 1.00 0.00 O ATOM 0 H SER A 26 -0.326 -9.993 5.370 1.00 0.00 H new ATOM 0 HA SER A 26 -0.078 -11.212 2.690 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.675 -13.187 3.783 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.481 -11.907 4.667 1.00 0.00 H new ATOM 0 HG SER A 26 -0.872 -13.350 5.421 1.00 0.00 H new ATOM 360 N THR A 27 -2.766 -10.792 3.888 1.00 0.00 N ATOM 361 CA THR A 27 -4.116 -11.040 4.383 1.00 0.00 C ATOM 362 C THR A 27 -5.108 -10.178 3.606 1.00 0.00 C ATOM 363 O THR A 27 -4.733 -9.134 3.075 1.00 0.00 O ATOM 364 CB THR A 27 -4.165 -10.703 5.877 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.861 -9.348 6.063 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.113 -11.468 6.683 1.00 0.00 C ATOM 0 H THR A 27 -2.601 -9.821 3.622 1.00 0.00 H new ATOM 0 HA THR A 27 -4.383 -12.088 4.244 1.00 0.00 H new ATOM 0 HB THR A 27 -5.167 -10.968 6.215 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.318 -9.017 6.864 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.190 -11.193 7.735 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.280 -12.540 6.575 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.119 -11.217 6.314 1.00 0.00 H new ATOM 374 N ASP A 28 -6.368 -10.605 3.488 1.00 0.00 N ATOM 375 CA ASP A 28 -7.279 -9.999 2.514 1.00 0.00 C ATOM 376 C ASP A 28 -7.569 -8.527 2.821 1.00 0.00 C ATOM 377 O ASP A 28 -7.529 -7.678 1.934 1.00 0.00 O ATOM 378 CB ASP A 28 -8.576 -10.807 2.430 1.00 0.00 C ATOM 379 CG ASP A 28 -9.473 -10.260 1.319 1.00 0.00 C ATOM 380 OD1 ASP A 28 -8.910 -9.881 0.265 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.700 -10.204 1.534 1.00 0.00 O ATOM 0 H ASP A 28 -6.776 -11.356 4.045 1.00 0.00 H new ATOM 0 HA ASP A 28 -6.782 -10.022 1.544 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.347 -11.855 2.238 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.101 -10.764 3.384 1.00 0.00 H new ATOM 386 N GLU A 29 -7.756 -8.181 4.092 1.00 0.00 N ATOM 387 CA GLU A 29 -7.929 -6.795 4.505 1.00 0.00 C ATOM 388 C GLU A 29 -6.662 -5.952 4.284 1.00 0.00 C ATOM 389 O GLU A 29 -6.754 -4.727 4.214 1.00 0.00 O ATOM 390 CB GLU A 29 -8.465 -6.734 5.946 1.00 0.00 C ATOM 391 CG GLU A 29 -7.463 -7.034 7.073 1.00 0.00 C ATOM 392 CD GLU A 29 -6.842 -8.437 7.043 1.00 0.00 C ATOM 393 OE1 GLU A 29 -7.413 -9.344 6.399 1.00 0.00 O ATOM 394 OE2 GLU A 29 -5.746 -8.588 7.631 1.00 0.00 O ATOM 0 H GLU A 29 -7.791 -8.851 4.860 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.680 -6.336 3.862 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.876 -5.738 6.113 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.292 -7.439 6.031 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.660 -6.298 7.028 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.967 -6.898 8.030 1.00 0.00 H new ATOM 401 N TYR A 30 -5.508 -6.591 4.054 1.00 0.00 N ATOM 402 CA TYR A 30 -4.284 -5.948 3.581 1.00 0.00 C ATOM 403 C TYR A 30 -3.986 -6.295 2.113 1.00 0.00 C ATOM 404 O TYR A 30 -2.842 -6.173 1.680 1.00 0.00 O ATOM 405 CB TYR A 30 -3.111 -6.322 4.494 1.00 0.00 C ATOM 406 CG TYR A 30 -3.035 -5.509 5.769 1.00 0.00 C ATOM 407 CD1 TYR A 30 -3.794 -5.856 6.900 1.00 0.00 C ATOM 408 CD2 TYR A 30 -2.209 -4.375 5.809 1.00 0.00 C ATOM 409 CE1 TYR A 30 -3.758 -5.042 8.049 1.00 0.00 C ATOM 410 CE2 TYR A 30 -2.194 -3.549 6.943 1.00 0.00 C ATOM 411 CZ TYR A 30 -2.954 -3.892 8.069 1.00 0.00 C ATOM 412 OH TYR A 30 -2.945 -3.071 9.153 1.00 0.00 O ATOM 0 H TYR A 30 -5.401 -7.595 4.197 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.428 -4.868 3.623 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.189 -7.378 4.753 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.180 -6.198 3.941 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.405 -6.747 6.888 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.582 -4.137 4.963 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -4.349 -5.303 8.914 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -1.597 -2.649 6.948 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.147 -2.503 9.127 1.00 0.00 H new ATOM 422 N CYS A 31 -4.980 -6.739 1.337 1.00 0.00 N ATOM 423 CA CYS A 31 -4.792 -7.070 -0.072 1.00 0.00 C ATOM 424 C CYS A 31 -5.913 -6.510 -0.955 1.00 0.00 C ATOM 425 O CYS A 31 -5.657 -5.776 -1.908 1.00 0.00 O ATOM 426 CB CYS A 31 -4.670 -8.587 -0.215 1.00 0.00 C ATOM 427 SG CYS A 31 -3.974 -9.143 -1.794 1.00 0.00 S ATOM 0 H CYS A 31 -5.934 -6.877 1.671 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.873 -6.599 -0.420 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.047 -8.966 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.658 -9.031 -0.092 1.00 0.00 H new ATOM 432 N SER A 32 -7.175 -6.811 -0.637 1.00 0.00 N ATOM 433 CA SER A 32 -8.322 -6.239 -1.339 1.00 0.00 C ATOM 434 C SER A 32 -8.408 -4.737 -1.089 1.00 0.00 C ATOM 435 O SER A 32 -8.941 -4.291 -0.070 1.00 0.00 O ATOM 436 CB SER A 32 -9.616 -6.937 -0.916 1.00 0.00 C ATOM 437 OG SER A 32 -9.677 -8.198 -1.542 1.00 0.00 O ATOM 0 H SER A 32 -7.427 -7.456 0.112 1.00 0.00 H new ATOM 0 HA SER A 32 -8.186 -6.398 -2.409 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.646 -7.052 0.168 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.479 -6.334 -1.197 1.00 0.00 H new ATOM 0 HG SER A 32 -9.206 -8.859 -0.993 1.00 0.00 H new HETATM 443 N NH2 A 33 -7.854 -3.951 -2.015 1.00 0.00 N TER 446 NH2 A 33 HETATM 447 C1 NAG A 34 -9.537 9.654 8.211 1.00 0.00 C HETATM 448 C2 NAG A 34 -9.365 8.241 7.675 1.00 0.00 C HETATM 449 C3 NAG A 34 -8.234 7.557 8.455 1.00 0.00 C HETATM 450 C4 NAG A 34 -6.928 8.361 8.300 1.00 0.00 C HETATM 451 C5 NAG A 34 -7.254 9.741 8.898 1.00 0.00 C HETATM 452 C6 NAG A 34 -6.045 10.693 8.922 1.00 0.00 C HETATM 453 C7 NAG A 34 -10.962 6.576 6.792 1.00 0.00 C HETATM 454 C8 NAG A 34 -12.265 5.873 7.020 1.00 0.00 C HETATM 455 N2 NAG A 34 -10.621 7.463 7.720 1.00 0.00 N HETATM 456 O1 NAG A 34 -10.429 10.334 7.389 1.00 0.00 O HETATM 457 O3 NAG A 34 -8.120 6.258 7.934 1.00 0.00 O HETATM 458 O4 NAG A 34 -5.761 7.764 8.934 1.00 0.00 O HETATM 459 O5 NAG A 34 -8.288 10.332 8.126 1.00 0.00 O HETATM 460 O6 NAG A 34 -5.194 10.441 10.025 1.00 0.00 O HETATM 461 O7 NAG A 34 -10.291 6.328 5.795 1.00 0.00 O HETATM 0 HO6 NAG A 34 -4.398 9.957 9.720 1.00 0.00 H new HETATM 0 HO3 NAG A 34 -7.867 6.306 6.988 1.00 0.00 H new HETATM 0 HO1 NAG A 34 -10.551 11.247 7.723 1.00 0.00 H new HETATM 0 HN2 NAG A 34 -11.257 7.615 8.503 1.00 0.00 H new HETATM 0 H83 NAG A 34 -12.225 5.330 7.964 1.00 0.00 H new HETATM 0 H82 NAG A 34 -13.072 6.605 7.056 1.00 0.00 H new HETATM 0 H81 NAG A 34 -12.448 5.172 6.206 1.00 0.00 H new HETATM 0 H62 NAG A 34 -5.480 10.585 7.996 1.00 0.00 H new HETATM 0 H61 NAG A 34 -6.396 11.724 8.963 1.00 0.00 H new HETATM 0 H5 NAG A 34 -7.558 9.585 9.933 1.00 0.00 H new HETATM 0 H4 NAG A 34 -6.636 8.401 7.251 1.00 0.00 H new HETATM 0 H3 NAG A 34 -8.443 7.511 9.524 1.00 0.00 H new HETATM 0 H2 NAG A 34 -9.097 8.292 6.620 1.00 0.00 H new HETATM 0 H1 NAG A 34 -9.895 9.617 9.240 1.00 0.00 H new HETATM 476 C1 NAG A 35 -5.265 6.570 8.401 1.00 0.00 C HETATM 477 C2 NAG A 35 -3.747 6.492 8.534 1.00 0.00 C HETATM 478 C3 NAG A 35 -3.277 5.061 8.258 1.00 0.00 C HETATM 479 C4 NAG A 35 -4.037 3.999 9.069 1.00 0.00 C HETATM 480 C5 NAG A 35 -5.513 4.223 8.731 1.00 0.00 C HETATM 481 C6 NAG A 35 -6.395 3.157 9.411 1.00 0.00 C HETATM 482 C7 NAG A 35 -2.745 8.652 7.866 1.00 0.00 C HETATM 483 C8 NAG A 35 -1.903 9.376 6.862 1.00 0.00 C HETATM 484 N2 NAG A 35 -3.051 7.393 7.593 1.00 0.00 N HETATM 485 O3 NAG A 35 -1.886 5.097 8.513 1.00 0.00 O HETATM 486 O4 NAG A 35 -3.689 2.646 8.667 1.00 0.00 O HETATM 487 O5 NAG A 35 -5.893 5.522 9.145 1.00 0.00 O HETATM 488 O6 NAG A 35 -6.202 1.866 8.854 1.00 0.00 O HETATM 489 O7 NAG A 35 -3.119 9.224 8.878 1.00 0.00 O HETATM 0 HO6 NAG A 35 -5.258 1.750 8.617 1.00 0.00 H new HETATM 0 HO3 NAG A 35 -1.420 5.467 7.734 1.00 0.00 H new HETATM 0 HN2 NAG A 35 -2.791 7.023 6.679 1.00 0.00 H new HETATM 0 H83 NAG A 35 -0.950 8.860 6.747 1.00 0.00 H new HETATM 0 H82 NAG A 35 -2.421 9.400 5.903 1.00 0.00 H new HETATM 0 H81 NAG A 35 -1.725 10.395 7.204 1.00 0.00 H new HETATM 0 H62 NAG A 35 -6.170 3.128 10.477 1.00 0.00 H new HETATM 0 H61 NAG A 35 -7.443 3.440 9.314 1.00 0.00 H new HETATM 0 H5 NAG A 35 -5.653 4.133 7.654 1.00 0.00 H new HETATM 0 H4 NAG A 35 -3.799 4.096 10.128 1.00 0.00 H new HETATM 0 H3 NAG A 35 -3.487 4.751 7.234 1.00 0.00 H new HETATM 0 H2 NAG A 35 -3.503 6.799 9.551 1.00 0.00 H new HETATM 503 C1 NAG A 36 -2.827 1.934 9.496 1.00 0.00 C HETATM 504 C2 NAG A 36 -2.408 0.672 8.772 1.00 0.00 C HETATM 505 C3 NAG A 36 -1.319 -0.019 9.613 1.00 0.00 C HETATM 506 C4 NAG A 36 -0.129 0.945 9.812 1.00 0.00 C HETATM 507 C5 NAG A 36 -0.686 2.196 10.496 1.00 0.00 C HETATM 508 C6 NAG A 36 0.384 3.291 10.614 1.00 0.00 C HETATM 509 C7 NAG A 36 -4.096 -0.429 7.290 1.00 0.00 C HETATM 510 C8 NAG A 36 -5.337 -1.266 7.274 1.00 0.00 C HETATM 511 N2 NAG A 36 -3.573 -0.203 8.492 1.00 0.00 N HETATM 512 O3 NAG A 36 -0.960 -1.185 8.903 1.00 0.00 O HETATM 513 O4 NAG A 36 0.976 0.423 10.598 1.00 0.00 O HETATM 514 O5 NAG A 36 -1.680 2.730 9.658 1.00 0.00 O HETATM 515 O6 NAG A 36 -0.242 4.562 10.661 1.00 0.00 O HETATM 516 O7 NAG A 36 -3.648 0.026 6.240 1.00 0.00 O HETATM 0 HO6 NAG A 36 -0.867 4.647 9.911 1.00 0.00 H new HETATM 0 HO4 NAG A 36 1.785 0.943 10.410 1.00 0.00 H new HETATM 0 HO3 NAG A 36 -0.264 -1.667 9.396 1.00 0.00 H new HETATM 0 HN2 NAG A 36 -4.009 -0.670 9.287 1.00 0.00 H new HETATM 0 H83 NAG A 36 -5.122 -2.244 7.704 1.00 0.00 H new HETATM 0 H82 NAG A 36 -6.114 -0.775 7.860 1.00 0.00 H new HETATM 0 H81 NAG A 36 -5.680 -1.389 6.247 1.00 0.00 H new HETATM 0 H62 NAG A 36 0.982 3.135 11.512 1.00 0.00 H new HETATM 0 H61 NAG A 36 1.066 3.241 9.765 1.00 0.00 H new HETATM 0 H5 NAG A 36 -1.048 1.914 11.485 1.00 0.00 H new HETATM 0 H4 NAG A 36 0.299 1.135 8.828 1.00 0.00 H new HETATM 0 H3 NAG A 36 -1.664 -0.287 10.612 1.00 0.00 H new HETATM 0 H2 NAG A 36 -1.993 0.912 7.793 1.00 0.00 H new