USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 256 hydrogens (16 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 NoAdj-H: A 3 ASNHD21 : A 3 ASN ND2 : A 300 NAG C1 :(H bumps) USER MOD Set 1.1: A 25 THR OG1 : rot 171:sc= 0.516 USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= 0.47 USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 CYS N :NH3+ -103:sc= 0.0367 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00307) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0416) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 300 NAG O3 : rot 147:sc=0.000312 USER MOD Single : A 300 NAG O4 : rot 160:sc= 0 USER MOD Single : A 300 NAG O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.173 -14.188 8.476 1.00 0.00 N ATOM 2 CA CYS A 1 3.590 -14.266 8.084 1.00 0.00 C ATOM 3 C CYS A 1 4.295 -15.491 8.664 1.00 0.00 C ATOM 4 O CYS A 1 3.820 -16.100 9.621 1.00 0.00 O ATOM 5 CB CYS A 1 4.345 -12.991 8.468 1.00 0.00 C ATOM 6 SG CYS A 1 4.036 -11.575 7.383 1.00 0.00 S ATOM 0 H1 CYS A 1 1.575 -14.488 7.680 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.003 -14.812 9.291 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.938 -13.209 8.735 1.00 0.00 H new ATOM 0 HA CYS A 1 3.599 -14.368 6.999 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.073 -12.717 9.487 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.414 -13.204 8.470 1.00 0.00 H new ATOM 13 N SER A 2 5.449 -15.826 8.072 1.00 0.00 N ATOM 14 CA SER A 2 6.320 -16.910 8.506 1.00 0.00 C ATOM 15 C SER A 2 7.762 -16.670 8.044 1.00 0.00 C ATOM 16 O SER A 2 8.695 -17.041 8.754 1.00 0.00 O ATOM 17 CB SER A 2 5.791 -18.247 7.979 1.00 0.00 C ATOM 18 OG SER A 2 6.570 -19.313 8.475 1.00 0.00 O ATOM 0 H SER A 2 5.807 -15.332 7.255 1.00 0.00 H new ATOM 0 HA SER A 2 6.323 -16.942 9.596 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.751 -18.378 8.279 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.811 -18.249 6.889 1.00 0.00 H new ATOM 0 HG SER A 2 6.220 -20.161 8.132 1.00 0.00 H new ATOM 24 N ASN A 3 7.947 -16.066 6.860 1.00 0.00 N ATOM 25 CA ASN A 3 9.263 -15.823 6.275 1.00 0.00 C ATOM 26 C ASN A 3 10.076 -14.853 7.139 1.00 0.00 C ATOM 27 O ASN A 3 11.253 -15.096 7.395 1.00 0.00 O ATOM 28 CB ASN A 3 9.170 -15.266 4.842 1.00 0.00 C ATOM 29 CG ASN A 3 7.893 -15.628 4.087 1.00 0.00 C ATOM 30 OD1 ASN A 3 7.790 -16.705 3.504 1.00 0.00 O ATOM 31 ND2 ASN A 3 6.947 -14.682 4.081 1.00 0.00 N ATOM 0 H ASN A 3 7.177 -15.732 6.281 1.00 0.00 H new ATOM 0 HA ASN A 3 9.766 -16.789 6.235 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.252 -14.180 4.885 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.026 -15.628 4.272 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.096 -13.809 4.586 1.00 0.00 H new ATOM 37 N LEU A 4 9.440 -13.745 7.549 1.00 0.00 N ATOM 38 CA LEU A 4 10.060 -12.621 8.243 1.00 0.00 C ATOM 39 C LEU A 4 11.140 -11.972 7.368 1.00 0.00 C ATOM 40 O LEU A 4 12.220 -11.635 7.850 1.00 0.00 O ATOM 41 CB LEU A 4 10.572 -13.030 9.636 1.00 0.00 C ATOM 42 CG LEU A 4 9.526 -13.767 10.492 1.00 0.00 C ATOM 43 CD1 LEU A 4 10.133 -14.088 11.862 1.00 0.00 C ATOM 44 CD2 LEU A 4 8.243 -12.947 10.682 1.00 0.00 C ATOM 0 H LEU A 4 8.441 -13.608 7.397 1.00 0.00 H new ATOM 0 HA LEU A 4 9.300 -11.860 8.418 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.447 -13.670 9.518 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.900 -12.137 10.169 1.00 0.00 H new ATOM 0 HG LEU A 4 9.253 -14.682 9.966 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.397 -14.610 12.473 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.011 -14.721 11.732 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.424 -13.162 12.357 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.538 -13.511 11.293 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.482 -12.007 11.179 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.796 -12.740 9.710 1.00 0.00 H new ATOM 56 N SER A 5 10.827 -11.797 6.077 1.00 0.00 N ATOM 57 CA SER A 5 11.696 -11.201 5.071 1.00 0.00 C ATOM 58 C SER A 5 10.846 -10.908 3.834 1.00 0.00 C ATOM 59 O SER A 5 10.599 -9.748 3.513 1.00 0.00 O ATOM 60 CB SER A 5 12.870 -12.137 4.751 1.00 0.00 C ATOM 61 OG SER A 5 13.658 -11.586 3.717 1.00 0.00 O ATOM 0 H SER A 5 9.924 -12.080 5.697 1.00 0.00 H new ATOM 0 HA SER A 5 12.131 -10.272 5.438 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.479 -12.288 5.642 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.495 -13.116 4.452 1.00 0.00 H new ATOM 0 HG SER A 5 14.406 -12.188 3.520 1.00 0.00 H new ATOM 67 N THR A 6 10.356 -11.968 3.178 1.00 0.00 N ATOM 68 CA THR A 6 9.321 -11.885 2.155 1.00 0.00 C ATOM 69 C THR A 6 8.021 -11.352 2.770 1.00 0.00 C ATOM 70 O THR A 6 7.264 -10.662 2.090 1.00 0.00 O ATOM 71 CB THR A 6 9.142 -13.266 1.507 1.00 0.00 C ATOM 72 OG1 THR A 6 10.345 -13.636 0.865 1.00 0.00 O ATOM 73 CG2 THR A 6 8.000 -13.303 0.487 1.00 0.00 C ATOM 0 H THR A 6 10.677 -12.921 3.351 1.00 0.00 H new ATOM 0 HA THR A 6 9.613 -11.185 1.372 1.00 0.00 H new ATOM 0 HB THR A 6 8.888 -13.965 2.304 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.237 -14.518 0.451 1.00 0.00 H new ATOM 0 HG21 THR A 6 7.923 -14.304 0.063 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.063 -13.044 0.980 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.200 -12.587 -0.310 1.00 0.00 H new ATOM 81 N CYS A 7 7.790 -11.629 4.062 1.00 0.00 N ATOM 82 CA CYS A 7 6.744 -11.008 4.860 1.00 0.00 C ATOM 83 C CYS A 7 6.856 -9.487 4.776 1.00 0.00 C ATOM 84 O CYS A 7 5.908 -8.824 4.367 1.00 0.00 O ATOM 85 CB CYS A 7 6.869 -11.466 6.316 1.00 0.00 C ATOM 86 SG CYS A 7 5.806 -10.578 7.492 1.00 0.00 S ATOM 0 H CYS A 7 8.343 -12.308 4.585 1.00 0.00 H new ATOM 0 HA CYS A 7 5.770 -11.309 4.473 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.635 -12.529 6.368 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.907 -11.352 6.629 1.00 0.00 H new ATOM 91 N VAL A 8 8.014 -8.948 5.178 1.00 0.00 N ATOM 92 CA VAL A 8 8.261 -7.518 5.288 1.00 0.00 C ATOM 93 C VAL A 8 8.121 -6.846 3.920 1.00 0.00 C ATOM 94 O VAL A 8 7.336 -5.912 3.772 1.00 0.00 O ATOM 95 CB VAL A 8 9.647 -7.280 5.918 1.00 0.00 C ATOM 96 CG1 VAL A 8 9.960 -5.782 6.018 1.00 0.00 C ATOM 97 CG2 VAL A 8 9.724 -7.897 7.322 1.00 0.00 C ATOM 0 H VAL A 8 8.821 -9.515 5.441 1.00 0.00 H new ATOM 0 HA VAL A 8 7.516 -7.064 5.942 1.00 0.00 H new ATOM 0 HB VAL A 8 10.381 -7.758 5.269 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.944 -5.645 6.466 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.951 -5.341 5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.208 -5.294 6.638 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.712 -7.716 7.745 1.00 0.00 H new ATOM 0 HG22 VAL A 8 8.966 -7.443 7.961 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.548 -8.971 7.258 1.00 0.00 H new ATOM 107 N LEU A 9 8.879 -7.334 2.929 1.00 0.00 N ATOM 108 CA LEU A 9 8.908 -6.804 1.573 1.00 0.00 C ATOM 109 C LEU A 9 7.519 -6.842 0.931 1.00 0.00 C ATOM 110 O LEU A 9 7.076 -5.845 0.366 1.00 0.00 O ATOM 111 CB LEU A 9 9.913 -7.604 0.730 1.00 0.00 C ATOM 112 CG LEU A 9 11.371 -7.444 1.195 1.00 0.00 C ATOM 113 CD1 LEU A 9 12.236 -8.513 0.517 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.929 -6.055 0.858 1.00 0.00 C ATOM 0 H LEU A 9 9.503 -8.130 3.059 1.00 0.00 H new ATOM 0 HA LEU A 9 9.221 -5.761 1.615 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.643 -8.660 0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.835 -7.288 -0.310 1.00 0.00 H new ATOM 0 HG LEU A 9 11.393 -7.561 2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.270 -8.404 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.871 -9.503 0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.182 -8.392 -0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.960 -5.984 1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.896 -5.901 -0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.328 -5.292 1.352 1.00 0.00 H new ATOM 126 N GLY A 10 6.832 -7.987 1.025 1.00 0.00 N ATOM 127 CA GLY A 10 5.500 -8.176 0.473 1.00 0.00 C ATOM 128 C GLY A 10 4.476 -7.243 1.121 1.00 0.00 C ATOM 129 O GLY A 10 3.647 -6.667 0.421 1.00 0.00 O ATOM 0 H GLY A 10 7.198 -8.815 1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.524 -7.998 -0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.191 -9.211 0.618 1.00 0.00 H new ATOM 133 N LYS A 11 4.537 -7.098 2.451 1.00 0.00 N ATOM 134 CA LYS A 11 3.612 -6.284 3.227 1.00 0.00 C ATOM 135 C LYS A 11 3.710 -4.810 2.827 1.00 0.00 C ATOM 136 O LYS A 11 2.695 -4.209 2.484 1.00 0.00 O ATOM 137 CB LYS A 11 3.881 -6.494 4.723 1.00 0.00 C ATOM 138 CG LYS A 11 2.863 -5.773 5.615 1.00 0.00 C ATOM 139 CD LYS A 11 3.230 -5.876 7.103 1.00 0.00 C ATOM 140 CE LYS A 11 3.420 -7.311 7.614 1.00 0.00 C ATOM 141 NZ LYS A 11 2.237 -8.152 7.364 1.00 0.00 N ATOM 0 H LYS A 11 5.247 -7.555 3.023 1.00 0.00 H new ATOM 0 HA LYS A 11 2.589 -6.596 3.016 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.861 -7.561 4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.883 -6.138 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.807 -4.723 5.327 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.873 -6.201 5.455 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.150 -5.317 7.277 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.449 -5.395 7.691 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.289 -7.756 7.129 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.629 -7.289 8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.404 -9.107 7.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.409 -7.734 7.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.062 -8.209 6.340 1.00 0.00 H new ATOM 155 N LEU A 12 4.918 -4.229 2.871 1.00 0.00 N ATOM 156 CA LEU A 12 5.118 -2.821 2.547 1.00 0.00 C ATOM 157 C LEU A 12 4.842 -2.532 1.069 1.00 0.00 C ATOM 158 O LEU A 12 4.327 -1.465 0.748 1.00 0.00 O ATOM 159 CB LEU A 12 6.490 -2.322 3.032 1.00 0.00 C ATOM 160 CG LEU A 12 7.716 -2.916 2.315 1.00 0.00 C ATOM 161 CD1 LEU A 12 8.143 -2.086 1.095 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.901 -2.965 3.287 1.00 0.00 C ATOM 0 H LEU A 12 5.772 -4.722 3.130 1.00 0.00 H new ATOM 0 HA LEU A 12 4.379 -2.239 3.098 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.520 -1.238 2.922 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.577 -2.537 4.097 1.00 0.00 H new ATOM 0 HG LEU A 12 7.433 -3.912 1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.012 -2.549 0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.323 -2.044 0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.398 -1.075 1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.770 -3.385 2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.133 -1.956 3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.644 -3.588 4.143 1.00 0.00 H new ATOM 174 N SER A 13 5.150 -3.480 0.172 1.00 0.00 N ATOM 175 CA SER A 13 4.870 -3.343 -1.251 1.00 0.00 C ATOM 176 C SER A 13 3.359 -3.275 -1.491 1.00 0.00 C ATOM 177 O SER A 13 2.882 -2.361 -2.159 1.00 0.00 O ATOM 178 CB SER A 13 5.515 -4.502 -2.018 1.00 0.00 C ATOM 179 OG SER A 13 5.291 -4.354 -3.402 1.00 0.00 O ATOM 0 H SER A 13 5.600 -4.361 0.420 1.00 0.00 H new ATOM 0 HA SER A 13 5.301 -2.412 -1.620 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.586 -4.530 -1.816 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.101 -5.450 -1.674 1.00 0.00 H new ATOM 0 HG SER A 13 5.708 -5.099 -3.882 1.00 0.00 H new ATOM 185 N GLN A 14 2.614 -4.229 -0.917 1.00 0.00 N ATOM 186 CA GLN A 14 1.160 -4.292 -0.984 1.00 0.00 C ATOM 187 C GLN A 14 0.524 -3.024 -0.408 1.00 0.00 C ATOM 188 O GLN A 14 -0.424 -2.501 -0.988 1.00 0.00 O ATOM 189 CB GLN A 14 0.679 -5.549 -0.248 1.00 0.00 C ATOM 190 CG GLN A 14 -0.840 -5.734 -0.350 1.00 0.00 C ATOM 191 CD GLN A 14 -1.286 -7.017 0.347 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.878 -6.968 1.423 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.005 -8.169 -0.268 1.00 0.00 N ATOM 0 H GLN A 14 3.023 -4.995 -0.381 1.00 0.00 H new ATOM 0 HA GLN A 14 0.849 -4.352 -2.027 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.179 -6.424 -0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.966 -5.486 0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.345 -4.878 0.099 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.136 -5.764 -1.399 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.512 -8.163 -1.161 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.284 -9.054 0.155 1.00 0.00 H new ATOM 202 N GLU A 15 1.049 -2.527 0.721 1.00 0.00 N ATOM 203 CA GLU A 15 0.582 -1.304 1.360 1.00 0.00 C ATOM 204 C GLU A 15 0.741 -0.106 0.422 1.00 0.00 C ATOM 205 O GLU A 15 -0.198 0.668 0.258 1.00 0.00 O ATOM 206 CB GLU A 15 1.338 -1.091 2.676 1.00 0.00 C ATOM 207 CG GLU A 15 0.900 0.197 3.380 1.00 0.00 C ATOM 208 CD GLU A 15 1.555 0.321 4.752 1.00 0.00 C ATOM 209 OE1 GLU A 15 2.765 0.633 4.778 1.00 0.00 O ATOM 210 OE2 GLU A 15 0.836 0.098 5.751 1.00 0.00 O ATOM 0 H GLU A 15 1.820 -2.975 1.217 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.481 -1.400 1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.167 -1.942 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.409 -1.051 2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.165 1.059 2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.185 0.205 3.489 1.00 0.00 H new ATOM 217 N LEU A 16 1.920 0.045 -0.193 1.00 0.00 N ATOM 218 CA LEU A 16 2.200 1.134 -1.119 1.00 0.00 C ATOM 219 C LEU A 16 1.295 1.074 -2.353 1.00 0.00 C ATOM 220 O LEU A 16 0.920 2.121 -2.874 1.00 0.00 O ATOM 221 CB LEU A 16 3.681 1.118 -1.525 1.00 0.00 C ATOM 222 CG LEU A 16 4.622 1.553 -0.388 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.055 1.121 -0.719 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.594 3.073 -0.179 1.00 0.00 C ATOM 0 H LEU A 16 2.706 -0.591 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 16 1.987 2.073 -0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.952 0.113 -1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.824 1.778 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 16 4.280 1.075 0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.723 1.429 0.086 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.092 0.037 -0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.370 1.590 -1.651 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.271 3.341 0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.910 3.572 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.581 3.387 0.075 1.00 0.00 H new ATOM 236 N HIS A 17 0.925 -0.129 -2.814 1.00 0.00 N ATOM 237 CA HIS A 17 -0.009 -0.297 -3.922 1.00 0.00 C ATOM 238 C HIS A 17 -1.426 0.108 -3.507 1.00 0.00 C ATOM 239 O HIS A 17 -2.119 0.786 -4.263 1.00 0.00 O ATOM 240 CB HIS A 17 0.004 -1.750 -4.412 1.00 0.00 C ATOM 241 CG HIS A 17 1.354 -2.250 -4.857 1.00 0.00 C ATOM 242 ND1 HIS A 17 1.659 -3.601 -4.902 1.00 0.00 N ATOM 243 CD2 HIS A 17 2.494 -1.607 -5.280 1.00 0.00 C ATOM 244 CE1 HIS A 17 2.922 -3.711 -5.345 1.00 0.00 C ATOM 245 NE2 HIS A 17 3.491 -2.528 -5.588 1.00 0.00 N ATOM 0 H HIS A 17 1.267 -1.008 -2.426 1.00 0.00 H new ATOM 0 HA HIS A 17 0.308 0.354 -4.737 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.361 -2.393 -3.611 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.696 -1.846 -5.242 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.601 -0.535 -5.362 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.424 -4.656 -5.489 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.437 -2.342 -5.922 1.00 0.00 H new ATOM 253 N LYS A 18 -1.854 -0.324 -2.313 1.00 0.00 N ATOM 254 CA LYS A 18 -3.195 -0.108 -1.792 1.00 0.00 C ATOM 255 C LYS A 18 -3.444 1.379 -1.535 1.00 0.00 C ATOM 256 O LYS A 18 -4.355 1.960 -2.122 1.00 0.00 O ATOM 257 CB LYS A 18 -3.380 -0.950 -0.520 1.00 0.00 C ATOM 258 CG LYS A 18 -4.795 -0.820 0.054 1.00 0.00 C ATOM 259 CD LYS A 18 -4.945 -1.714 1.290 1.00 0.00 C ATOM 260 CE LYS A 18 -6.318 -1.547 1.951 1.00 0.00 C ATOM 261 NZ LYS A 18 -7.412 -1.992 1.071 1.00 0.00 N ATOM 0 H LYS A 18 -1.256 -0.846 -1.673 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.933 -0.427 -2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.175 -1.997 -0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.654 -0.637 0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.994 0.218 0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.529 -1.102 -0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.804 -2.756 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.163 -1.473 2.010 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.345 -2.117 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.468 -0.500 2.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.314 -1.942 1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.456 -1.376 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.239 -2.973 0.771 1.00 0.00 H new ATOM 275 N LEU A 19 -2.639 1.985 -0.654 1.00 0.00 N ATOM 276 CA LEU A 19 -2.774 3.380 -0.265 1.00 0.00 C ATOM 277 C LEU A 19 -2.340 4.274 -1.426 1.00 0.00 C ATOM 278 O LEU A 19 -3.160 5.018 -1.959 1.00 0.00 O ATOM 279 CB LEU A 19 -1.961 3.667 1.008 1.00 0.00 C ATOM 280 CG LEU A 19 -2.284 2.728 2.185 1.00 0.00 C ATOM 281 CD1 LEU A 19 -1.453 3.151 3.402 1.00 0.00 C ATOM 282 CD2 LEU A 19 -3.772 2.736 2.553 1.00 0.00 C ATOM 0 H LEU A 19 -1.867 1.507 -0.189 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.817 3.596 -0.036 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.899 3.587 0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.142 4.696 1.318 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.034 1.712 1.878 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.675 2.492 4.241 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.392 3.085 3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.700 4.178 3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.944 2.057 3.388 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.071 3.745 2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.361 2.412 1.695 1.00 0.00 H new ATOM 294 N GLN A 20 -1.062 4.180 -1.819 1.00 0.00 N ATOM 295 CA GLN A 20 -0.471 4.904 -2.941 1.00 0.00 C ATOM 296 C GLN A 20 -0.652 6.420 -2.794 1.00 0.00 C ATOM 297 O GLN A 20 -0.979 7.114 -3.755 1.00 0.00 O ATOM 298 CB GLN A 20 -1.025 4.334 -4.258 1.00 0.00 C ATOM 299 CG GLN A 20 -0.107 4.620 -5.455 1.00 0.00 C ATOM 300 CD GLN A 20 -0.621 3.980 -6.745 1.00 0.00 C ATOM 301 OE1 GLN A 20 -1.667 3.333 -6.760 1.00 0.00 O ATOM 302 NE2 GLN A 20 0.123 4.163 -7.838 1.00 0.00 N ATOM 0 H GLN A 20 -0.392 3.575 -1.344 1.00 0.00 H new ATOM 0 HA GLN A 20 0.609 4.755 -2.951 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -1.159 3.257 -4.156 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.010 4.761 -4.449 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.021 5.698 -5.595 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.894 4.246 -5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.984 4.706 -7.783 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.170 3.759 -8.728 1.00 0.00 H new ATOM 311 N THR A 21 -0.447 6.924 -1.569 1.00 0.00 N ATOM 312 CA THR A 21 -0.626 8.323 -1.192 1.00 0.00 C ATOM 313 C THR A 21 -2.062 8.802 -1.469 1.00 0.00 C ATOM 314 O THR A 21 -2.278 9.974 -1.773 1.00 0.00 O ATOM 315 CB THR A 21 0.461 9.201 -1.849 1.00 0.00 C ATOM 316 OG1 THR A 21 1.698 8.515 -1.856 1.00 0.00 O ATOM 317 CG2 THR A 21 0.678 10.522 -1.098 1.00 0.00 C ATOM 0 H THR A 21 -0.141 6.343 -0.789 1.00 0.00 H new ATOM 0 HA THR A 21 -0.493 8.421 -0.115 1.00 0.00 H new ATOM 0 HB THR A 21 0.114 9.415 -2.860 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.382 9.078 -2.276 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.452 11.103 -1.600 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.252 11.091 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.988 10.312 -0.074 1.00 0.00 H new ATOM 325 N TYR A 22 -3.042 7.893 -1.345 1.00 0.00 N ATOM 326 CA TYR A 22 -4.473 8.160 -1.432 1.00 0.00 C ATOM 327 C TYR A 22 -4.857 8.948 -2.694 1.00 0.00 C ATOM 328 O TYR A 22 -5.093 10.153 -2.606 1.00 0.00 O ATOM 329 CB TYR A 22 -4.946 8.865 -0.155 1.00 0.00 C ATOM 330 CG TYR A 22 -4.668 8.092 1.119 1.00 0.00 C ATOM 331 CD1 TYR A 22 -5.587 7.127 1.571 1.00 0.00 C ATOM 332 CD2 TYR A 22 -3.478 8.315 1.837 1.00 0.00 C ATOM 333 CE1 TYR A 22 -5.323 6.398 2.743 1.00 0.00 C ATOM 334 CE2 TYR A 22 -3.208 7.575 3.001 1.00 0.00 C ATOM 335 CZ TYR A 22 -4.133 6.620 3.457 1.00 0.00 C ATOM 336 OH TYR A 22 -3.877 5.906 4.593 1.00 0.00 O ATOM 0 H TYR A 22 -2.841 6.908 -1.173 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.986 7.202 -1.518 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.461 9.839 -0.090 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.018 9.048 -0.230 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.496 6.946 1.017 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.771 9.056 1.493 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.035 5.667 3.095 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.290 7.740 3.545 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.012 6.180 4.964 1.00 0.00 H new ATOM 346 N PRO A 23 -4.940 8.294 -3.866 1.00 0.00 N ATOM 347 CA PRO A 23 -5.314 8.928 -5.121 1.00 0.00 C ATOM 348 C PRO A 23 -6.841 9.055 -5.198 1.00 0.00 C ATOM 349 O PRO A 23 -7.494 8.363 -5.978 1.00 0.00 O ATOM 350 CB PRO A 23 -4.731 8.012 -6.201 1.00 0.00 C ATOM 351 CG PRO A 23 -4.853 6.625 -5.571 1.00 0.00 C ATOM 352 CD PRO A 23 -4.596 6.898 -4.089 1.00 0.00 C ATOM 0 HA PRO A 23 -4.933 9.943 -5.235 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.288 8.082 -7.135 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.695 8.263 -6.428 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.839 6.192 -5.737 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -4.125 5.928 -5.985 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.201 6.243 -3.462 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.553 6.709 -3.834 1.00 0.00 H new ATOM 360 N ARG A 24 -7.406 9.946 -4.374 1.00 0.00 N ATOM 361 CA ARG A 24 -8.841 10.181 -4.290 1.00 0.00 C ATOM 362 C ARG A 24 -9.329 10.848 -5.576 1.00 0.00 C ATOM 363 O ARG A 24 -10.202 10.313 -6.258 1.00 0.00 O ATOM 364 CB ARG A 24 -9.168 11.039 -3.057 1.00 0.00 C ATOM 365 CG ARG A 24 -8.722 10.360 -1.756 1.00 0.00 C ATOM 366 CD ARG A 24 -9.187 11.162 -0.537 1.00 0.00 C ATOM 367 NE ARG A 24 -8.658 10.597 0.711 1.00 0.00 N ATOM 368 CZ ARG A 24 -7.450 10.859 1.240 1.00 0.00 C ATOM 369 NH1 ARG A 24 -6.595 11.703 0.643 1.00 0.00 N ATOM 370 NH2 ARG A 24 -7.087 10.257 2.381 1.00 0.00 N ATOM 0 H ARG A 24 -6.864 10.531 -3.738 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.359 9.228 -4.179 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.677 12.008 -3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.241 11.227 -3.019 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.129 9.350 -1.709 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.636 10.267 -1.743 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.862 12.198 -0.636 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.276 11.172 -0.500 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.259 9.950 1.221 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.856 12.161 -0.230 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.684 11.887 1.062 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.725 9.607 2.840 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.173 10.449 2.790 1.00 0.00 H new ATOM 384 N THR A 25 -8.739 12.004 -5.907 1.00 0.00 N ATOM 385 CA THR A 25 -8.986 12.754 -7.130 1.00 0.00 C ATOM 386 C THR A 25 -7.689 13.469 -7.511 1.00 0.00 C ATOM 387 O THR A 25 -6.970 13.954 -6.638 1.00 0.00 O ATOM 388 CB THR A 25 -10.132 13.753 -6.906 1.00 0.00 C ATOM 389 OG1 THR A 25 -11.328 13.062 -6.609 1.00 0.00 O ATOM 390 CG2 THR A 25 -10.373 14.648 -8.127 1.00 0.00 C ATOM 0 H THR A 25 -8.051 12.454 -5.302 1.00 0.00 H new ATOM 0 HA THR A 25 -9.286 12.091 -7.941 1.00 0.00 H new ATOM 0 HB THR A 25 -9.837 14.387 -6.070 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.015 13.703 -6.330 1.00 0.00 H new ATOM 0 HG21 THR A 25 -11.192 15.336 -7.918 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.469 15.216 -8.346 1.00 0.00 H new ATOM 0 HG23 THR A 25 -10.629 14.029 -8.987 1.00 0.00 H new ATOM 398 N ASP A 26 -7.396 13.527 -8.817 1.00 0.00 N ATOM 399 CA ASP A 26 -6.208 14.170 -9.355 1.00 0.00 C ATOM 400 C ASP A 26 -6.539 14.736 -10.736 1.00 0.00 C ATOM 401 O ASP A 26 -6.418 14.039 -11.743 1.00 0.00 O ATOM 402 CB ASP A 26 -5.051 13.163 -9.395 1.00 0.00 C ATOM 403 CG ASP A 26 -3.765 13.802 -9.916 1.00 0.00 C ATOM 404 OD1 ASP A 26 -3.172 14.593 -9.151 1.00 0.00 O ATOM 405 OD2 ASP A 26 -3.399 13.492 -11.071 1.00 0.00 O ATOM 0 H ASP A 26 -7.994 13.119 -9.535 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.891 14.997 -8.720 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.880 12.765 -8.395 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.323 12.321 -10.031 1.00 0.00 H new ATOM 410 N VAL A 27 -6.963 16.005 -10.769 1.00 0.00 N ATOM 411 CA VAL A 27 -7.320 16.721 -11.989 1.00 0.00 C ATOM 412 C VAL A 27 -7.119 18.228 -11.802 1.00 0.00 C ATOM 413 O VAL A 27 -6.597 18.893 -12.696 1.00 0.00 O ATOM 414 CB VAL A 27 -8.751 16.352 -12.429 1.00 0.00 C ATOM 415 CG1 VAL A 27 -9.832 16.786 -11.430 1.00 0.00 C ATOM 416 CG2 VAL A 27 -9.068 16.940 -13.810 1.00 0.00 C ATOM 0 H VAL A 27 -7.068 16.571 -9.927 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.656 16.416 -12.798 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.771 15.263 -12.472 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.813 16.494 -11.805 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.653 16.305 -10.468 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.799 17.868 -11.306 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.083 16.666 -14.098 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.983 18.026 -13.771 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.364 16.547 -14.543 1.00 0.00 H new ATOM 426 N GLY A 28 -7.527 18.765 -10.645 1.00 0.00 N ATOM 427 CA GLY A 28 -7.445 20.184 -10.342 1.00 0.00 C ATOM 428 C GLY A 28 -8.123 20.474 -9.007 1.00 0.00 C ATOM 429 O GLY A 28 -7.509 21.055 -8.114 1.00 0.00 O ATOM 0 H GLY A 28 -7.928 18.211 -9.888 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.401 20.496 -10.304 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.922 20.761 -11.134 1.00 0.00 H new ATOM 433 N ALA A 29 -9.392 20.062 -8.879 1.00 0.00 N ATOM 434 CA ALA A 29 -10.190 20.244 -7.675 1.00 0.00 C ATOM 435 C ALA A 29 -9.601 19.456 -6.503 1.00 0.00 C ATOM 436 O ALA A 29 -9.367 20.024 -5.437 1.00 0.00 O ATOM 437 CB ALA A 29 -11.635 19.823 -7.953 1.00 0.00 C ATOM 0 H ALA A 29 -9.895 19.585 -9.627 1.00 0.00 H new ATOM 0 HA ALA A 29 -10.177 21.297 -7.396 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.233 19.959 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.044 20.436 -8.756 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -11.658 18.774 -8.249 1.00 0.00 H new ATOM 443 N GLY A 30 -9.360 18.153 -6.703 1.00 0.00 N ATOM 444 CA GLY A 30 -8.804 17.276 -5.684 1.00 0.00 C ATOM 445 C GLY A 30 -9.826 17.011 -4.579 1.00 0.00 C ATOM 446 O GLY A 30 -9.540 17.245 -3.405 1.00 0.00 O ATOM 0 H GLY A 30 -9.550 17.682 -7.587 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.499 16.333 -6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.909 17.729 -5.257 1.00 0.00 H new ATOM 450 N THR A 31 -11.016 16.531 -4.960 1.00 0.00 N ATOM 451 CA THR A 31 -12.113 16.252 -4.043 1.00 0.00 C ATOM 452 C THR A 31 -11.842 14.962 -3.255 1.00 0.00 C ATOM 453 O THR A 31 -11.205 14.050 -3.780 1.00 0.00 O ATOM 454 CB THR A 31 -13.431 16.137 -4.827 1.00 0.00 C ATOM 455 OG1 THR A 31 -13.352 15.096 -5.779 1.00 0.00 O ATOM 456 CG2 THR A 31 -13.783 17.448 -5.536 1.00 0.00 C ATOM 0 H THR A 31 -11.241 16.324 -5.933 1.00 0.00 H new ATOM 0 HA THR A 31 -12.195 17.074 -3.332 1.00 0.00 H new ATOM 0 HB THR A 31 -14.217 15.914 -4.106 1.00 0.00 H new ATOM 0 HG1 THR A 31 -14.199 15.035 -6.268 1.00 0.00 H new ATOM 0 HG21 THR A 31 -14.720 17.328 -6.079 1.00 0.00 H new ATOM 0 HG22 THR A 31 -13.891 18.243 -4.798 1.00 0.00 H new ATOM 0 HG23 THR A 31 -12.989 17.708 -6.236 1.00 0.00 H new ATOM 464 N PRO A 32 -12.329 14.856 -2.007 1.00 0.00 N ATOM 465 CA PRO A 32 -12.193 13.655 -1.198 1.00 0.00 C ATOM 466 C PRO A 32 -13.073 12.521 -1.738 1.00 0.00 C ATOM 467 O PRO A 32 -12.644 11.370 -1.773 1.00 0.00 O ATOM 468 CB PRO A 32 -12.593 14.070 0.220 1.00 0.00 C ATOM 469 CG PRO A 32 -13.577 15.216 -0.009 1.00 0.00 C ATOM 470 CD PRO A 32 -13.035 15.893 -1.268 1.00 0.00 C ATOM 0 HA PRO A 32 -11.176 13.264 -1.218 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -13.055 13.246 0.764 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -11.730 14.392 0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -14.594 14.851 -0.154 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -13.602 15.901 0.838 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -13.844 16.315 -1.864 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -12.366 16.715 -1.012 1.00 0.00 H new HETATM 478 N NH2 A 33 -14.301 12.833 -2.165 1.00 0.00 N TER 481 NH2 A 33 HETATM 482 C1 NAG A 300 5.704 -14.739 3.337 1.00 0.00 C HETATM 483 C2 NAG A 300 4.588 -15.253 4.250 1.00 0.00 C HETATM 484 C3 NAG A 300 3.186 -15.049 3.666 1.00 0.00 C HETATM 485 C4 NAG A 300 3.012 -13.610 3.192 1.00 0.00 C HETATM 486 C5 NAG A 300 4.144 -13.259 2.223 1.00 0.00 C HETATM 487 C6 NAG A 300 4.033 -11.843 1.649 1.00 0.00 C HETATM 488 C7 NAG A 300 4.806 -17.675 3.746 1.00 0.00 C HETATM 489 C8 NAG A 300 5.035 -19.063 4.333 1.00 0.00 C HETATM 490 N2 NAG A 300 4.798 -16.650 4.612 1.00 0.00 N HETATM 491 O3 NAG A 300 2.209 -15.361 4.637 1.00 0.00 O HETATM 492 O4 NAG A 300 1.757 -13.458 2.565 1.00 0.00 O HETATM 493 O5 NAG A 300 5.399 -13.410 2.895 1.00 0.00 O HETATM 494 O6 NAG A 300 3.990 -10.878 2.677 1.00 0.00 O HETATM 495 O7 NAG A 300 4.642 -17.544 2.534 1.00 0.00 O HETATM 0 HO6 NAG A 300 3.921 -9.983 2.283 1.00 0.00 H new HETATM 0 HO4 NAG A 300 1.510 -12.510 2.552 1.00 0.00 H new HETATM 0 HO3 NAG A 300 1.426 -14.785 4.510 1.00 0.00 H new HETATM 0 HN2 NAG A 300 4.950 -16.864 5.598 1.00 0.00 H new HETATM 0 H83 NAG A 300 6.002 -19.091 4.834 1.00 0.00 H new HETATM 0 H82 NAG A 300 4.247 -19.289 5.052 1.00 0.00 H new HETATM 0 H81 NAG A 300 5.019 -19.803 3.533 1.00 0.00 H new HETATM 0 H62 NAG A 300 4.883 -11.645 0.996 1.00 0.00 H new HETATM 0 H61 NAG A 300 3.135 -11.766 1.036 1.00 0.00 H new HETATM 0 H5 NAG A 300 4.069 -13.944 1.378 1.00 0.00 H new HETATM 0 H4 NAG A 300 3.052 -12.934 4.046 1.00 0.00 H new HETATM 0 H3 NAG A 300 3.063 -15.714 2.811 1.00 0.00 H new HETATM 0 H2 NAG A 300 4.640 -14.647 5.154 1.00 0.00 H new