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 17 HIS : no HD1:sc= 0 X(o=0.67,f=0.47) USER MOD Set 1.2: A 21 THR OG1 : rot 83:sc= 0.67 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -154:sc= 0 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 CYS N :NH3+ 160:sc= 0.0374 (180deg=0.000116) 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 -150:sc= 0.242 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0122) USER MOD Single : A 20 GLN : amide:sc= 0.192 X(o=0.19,f=-0.035) USER MOD Single : A 22 TYR OH : rot 180:sc= 0.584 USER MOD Single : A 25 THR OG1 : rot 95:sc= 0.476 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00144 USER MOD Single : A 300 NAG O3 : rot 144:sc= 0.00122 USER MOD Single : A 300 NAG O4 : rot 160:sc= 0.00097 USER MOD Single : A 300 NAG O6 : rot 41:sc= 0.016 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.272 -15.960 8.841 1.00 0.00 N ATOM 2 CA CYS A 1 4.585 -15.640 8.255 1.00 0.00 C ATOM 3 C CYS A 1 5.721 -16.064 9.183 1.00 0.00 C ATOM 4 O CYS A 1 5.896 -15.484 10.253 1.00 0.00 O ATOM 5 CB CYS A 1 4.688 -14.153 7.907 1.00 0.00 C ATOM 6 SG CYS A 1 3.547 -13.615 6.607 1.00 0.00 S ATOM 0 H1 CYS A 1 2.538 -15.382 8.384 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.062 -16.968 8.693 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.288 -15.756 9.861 1.00 0.00 H new ATOM 0 HA CYS A 1 4.680 -16.207 7.329 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.499 -13.567 8.806 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.709 -13.935 7.593 1.00 0.00 H new ATOM 13 N SER A 2 6.484 -17.083 8.766 1.00 0.00 N ATOM 14 CA SER A 2 7.593 -17.636 9.527 1.00 0.00 C ATOM 15 C SER A 2 8.859 -16.811 9.294 1.00 0.00 C ATOM 16 O SER A 2 9.445 -16.300 10.247 1.00 0.00 O ATOM 17 CB SER A 2 7.798 -19.103 9.130 1.00 0.00 C ATOM 18 OG SER A 2 8.864 -19.664 9.866 1.00 0.00 O ATOM 0 H SER A 2 6.338 -17.550 7.871 1.00 0.00 H new ATOM 0 HA SER A 2 7.366 -17.594 10.592 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.884 -19.668 9.313 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.008 -19.172 8.063 1.00 0.00 H new ATOM 0 HG SER A 2 8.984 -20.601 9.605 1.00 0.00 H new ATOM 24 N ASN A 3 9.282 -16.698 8.027 1.00 0.00 N ATOM 25 CA ASN A 3 10.523 -16.038 7.644 1.00 0.00 C ATOM 26 C ASN A 3 10.513 -14.542 7.962 1.00 0.00 C ATOM 27 O ASN A 3 11.535 -14.013 8.397 1.00 0.00 O ATOM 28 CB ASN A 3 10.843 -16.301 6.167 1.00 0.00 C ATOM 29 CG ASN A 3 9.785 -15.779 5.194 1.00 0.00 C ATOM 30 OD1 ASN A 3 9.885 -14.650 4.716 1.00 0.00 O ATOM 31 ND2 ASN A 3 8.811 -16.635 4.859 1.00 0.00 N ATOM 0 H ASN A 3 8.759 -17.070 7.234 1.00 0.00 H new ATOM 0 HA ASN A 3 11.320 -16.472 8.248 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.801 -15.840 5.927 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.960 -17.374 6.018 1.00 0.00 H new ATOM 0 HD22 ASN A 3 8.776 -17.560 5.287 1.00 0.00 H new ATOM 37 N LEU A 4 9.372 -13.870 7.745 1.00 0.00 N ATOM 38 CA LEU A 4 9.201 -12.438 7.957 1.00 0.00 C ATOM 39 C LEU A 4 10.253 -11.654 7.165 1.00 0.00 C ATOM 40 O LEU A 4 11.004 -10.860 7.730 1.00 0.00 O ATOM 41 CB LEU A 4 9.221 -12.099 9.460 1.00 0.00 C ATOM 42 CG LEU A 4 8.073 -12.755 10.245 1.00 0.00 C ATOM 43 CD1 LEU A 4 8.391 -12.728 11.743 1.00 0.00 C ATOM 44 CD2 LEU A 4 6.746 -12.024 10.003 1.00 0.00 C ATOM 0 H LEU A 4 8.524 -14.327 7.408 1.00 0.00 H new ATOM 0 HA LEU A 4 8.223 -12.138 7.582 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.172 -12.419 9.885 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.165 -11.017 9.583 1.00 0.00 H new ATOM 0 HG LEU A 4 7.973 -13.784 9.899 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.576 -13.194 12.297 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.315 -13.276 11.929 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.509 -11.695 12.071 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.953 -12.511 10.571 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.838 -10.987 10.325 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.502 -12.054 8.941 1.00 0.00 H new ATOM 56 N SER A 5 10.303 -11.900 5.851 1.00 0.00 N ATOM 57 CA SER A 5 11.242 -11.276 4.931 1.00 0.00 C ATOM 58 C SER A 5 10.535 -11.067 3.595 1.00 0.00 C ATOM 59 O SER A 5 10.285 -9.931 3.202 1.00 0.00 O ATOM 60 CB SER A 5 12.498 -12.146 4.785 1.00 0.00 C ATOM 61 OG SER A 5 13.158 -12.272 6.027 1.00 0.00 O ATOM 0 H SER A 5 9.672 -12.557 5.393 1.00 0.00 H new ATOM 0 HA SER A 5 11.569 -10.309 5.312 1.00 0.00 H new ATOM 0 HB2 SER A 5 12.223 -13.132 4.411 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.172 -11.703 4.052 1.00 0.00 H new ATOM 0 HG SER A 5 13.956 -12.831 5.918 1.00 0.00 H new ATOM 67 N THR A 6 10.179 -12.167 2.922 1.00 0.00 N ATOM 68 CA THR A 6 9.358 -12.152 1.720 1.00 0.00 C ATOM 69 C THR A 6 7.968 -11.612 2.061 1.00 0.00 C ATOM 70 O THR A 6 7.435 -10.775 1.336 1.00 0.00 O ATOM 71 CB THR A 6 9.275 -13.576 1.158 1.00 0.00 C ATOM 72 OG1 THR A 6 10.575 -14.076 0.927 1.00 0.00 O ATOM 73 CG2 THR A 6 8.477 -13.651 -0.146 1.00 0.00 C ATOM 0 H THR A 6 10.461 -13.105 3.207 1.00 0.00 H new ATOM 0 HA THR A 6 9.800 -11.503 0.964 1.00 0.00 H new ATOM 0 HB THR A 6 8.755 -14.179 1.902 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.553 -14.711 0.181 1.00 0.00 H new ATOM 0 HG21 THR A 6 8.451 -14.682 -0.498 1.00 0.00 H new ATOM 0 HG22 THR A 6 7.459 -13.302 0.030 1.00 0.00 H new ATOM 0 HG23 THR A 6 8.951 -13.022 -0.900 1.00 0.00 H new ATOM 81 N CYS A 7 7.404 -12.085 3.180 1.00 0.00 N ATOM 82 CA CYS A 7 6.134 -11.628 3.723 1.00 0.00 C ATOM 83 C CYS A 7 6.167 -10.130 4.034 1.00 0.00 C ATOM 84 O CYS A 7 5.233 -9.417 3.674 1.00 0.00 O ATOM 85 CB CYS A 7 5.805 -12.454 4.970 1.00 0.00 C ATOM 86 SG CYS A 7 4.371 -11.883 5.923 1.00 0.00 S ATOM 0 H CYS A 7 7.837 -12.817 3.743 1.00 0.00 H new ATOM 0 HA CYS A 7 5.350 -11.773 2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.631 -13.486 4.666 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.677 -12.457 5.624 1.00 0.00 H new ATOM 91 N VAL A 8 7.230 -9.655 4.695 1.00 0.00 N ATOM 92 CA VAL A 8 7.386 -8.255 5.078 1.00 0.00 C ATOM 93 C VAL A 8 7.452 -7.360 3.836 1.00 0.00 C ATOM 94 O VAL A 8 6.690 -6.400 3.738 1.00 0.00 O ATOM 95 CB VAL A 8 8.617 -8.098 5.989 1.00 0.00 C ATOM 96 CG1 VAL A 8 8.973 -6.624 6.228 1.00 0.00 C ATOM 97 CG2 VAL A 8 8.342 -8.756 7.348 1.00 0.00 C ATOM 0 H VAL A 8 8.013 -10.243 4.980 1.00 0.00 H new ATOM 0 HA VAL A 8 6.515 -7.932 5.648 1.00 0.00 H new ATOM 0 HB VAL A 8 9.455 -8.580 5.485 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.847 -6.561 6.876 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.193 -6.144 5.275 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.132 -6.119 6.703 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.215 -8.643 7.990 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.482 -8.277 7.817 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.133 -9.816 7.203 1.00 0.00 H new ATOM 107 N LEU A 9 8.346 -7.683 2.892 1.00 0.00 N ATOM 108 CA LEU A 9 8.499 -6.960 1.633 1.00 0.00 C ATOM 109 C LEU A 9 7.183 -6.933 0.851 1.00 0.00 C ATOM 110 O LEU A 9 6.804 -5.889 0.325 1.00 0.00 O ATOM 111 CB LEU A 9 9.612 -7.602 0.791 1.00 0.00 C ATOM 112 CG LEU A 9 11.021 -7.377 1.369 1.00 0.00 C ATOM 113 CD1 LEU A 9 12.004 -8.338 0.690 1.00 0.00 C ATOM 114 CD2 LEU A 9 11.503 -5.936 1.152 1.00 0.00 C ATOM 0 H LEU A 9 8.991 -8.467 2.988 1.00 0.00 H new ATOM 0 HA LEU A 9 8.775 -5.930 1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.426 -8.673 0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.573 -7.196 -0.220 1.00 0.00 H new ATOM 0 HG LEU A 9 10.976 -7.563 2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.004 -8.183 1.096 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.693 -9.366 0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.015 -8.149 -0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.501 -5.819 1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.533 -5.719 0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.818 -5.245 1.643 1.00 0.00 H new ATOM 126 N GLY A 10 6.482 -8.072 0.792 1.00 0.00 N ATOM 127 CA GLY A 10 5.192 -8.196 0.135 1.00 0.00 C ATOM 128 C GLY A 10 4.143 -7.281 0.767 1.00 0.00 C ATOM 129 O GLY A 10 3.404 -6.610 0.050 1.00 0.00 O ATOM 0 H GLY A 10 6.808 -8.944 1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.298 -7.952 -0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.853 -9.231 0.191 1.00 0.00 H new ATOM 133 N LYS A 11 4.080 -7.259 2.105 1.00 0.00 N ATOM 134 CA LYS A 11 3.091 -6.508 2.862 1.00 0.00 C ATOM 135 C LYS A 11 3.265 -5.002 2.660 1.00 0.00 C ATOM 136 O LYS A 11 2.296 -4.320 2.331 1.00 0.00 O ATOM 137 CB LYS A 11 3.176 -6.899 4.345 1.00 0.00 C ATOM 138 CG LYS A 11 2.175 -6.156 5.244 1.00 0.00 C ATOM 139 CD LYS A 11 0.703 -6.308 4.833 1.00 0.00 C ATOM 140 CE LYS A 11 0.247 -7.771 4.804 1.00 0.00 C ATOM 141 NZ LYS A 11 -1.200 -7.872 4.554 1.00 0.00 N ATOM 0 H LYS A 11 4.732 -7.776 2.696 1.00 0.00 H new ATOM 0 HA LYS A 11 2.096 -6.759 2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.006 -7.972 4.438 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.186 -6.704 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.291 -6.515 6.267 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.429 -5.096 5.248 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.076 -5.750 5.528 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.557 -5.866 3.847 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.791 -8.309 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.489 -8.249 5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.561 -8.760 4.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.686 -7.067 4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.377 -7.861 3.529 1.00 0.00 H new ATOM 155 N LEU A 12 4.483 -4.480 2.857 1.00 0.00 N ATOM 156 CA LEU A 12 4.749 -3.053 2.712 1.00 0.00 C ATOM 157 C LEU A 12 4.599 -2.596 1.259 1.00 0.00 C ATOM 158 O LEU A 12 4.106 -1.496 1.022 1.00 0.00 O ATOM 159 CB LEU A 12 6.089 -2.663 3.357 1.00 0.00 C ATOM 160 CG LEU A 12 7.350 -3.238 2.687 1.00 0.00 C ATOM 161 CD1 LEU A 12 7.920 -2.301 1.613 1.00 0.00 C ATOM 162 CD2 LEU A 12 8.434 -3.458 3.749 1.00 0.00 C ATOM 0 H LEU A 12 5.300 -5.032 3.118 1.00 0.00 H new ATOM 0 HA LEU A 12 3.988 -2.504 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.166 -1.576 3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.076 -2.984 4.399 1.00 0.00 H new ATOM 0 HG LEU A 12 7.061 -4.175 2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.808 -2.752 1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.171 -2.138 0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.186 -1.346 2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.328 -3.865 3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.676 -2.507 4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.070 -4.158 4.501 1.00 0.00 H new ATOM 174 N SER A 13 4.977 -3.439 0.287 1.00 0.00 N ATOM 175 CA SER A 13 4.796 -3.147 -1.129 1.00 0.00 C ATOM 176 C SER A 13 3.308 -3.028 -1.465 1.00 0.00 C ATOM 177 O SER A 13 2.900 -2.070 -2.119 1.00 0.00 O ATOM 178 CB SER A 13 5.473 -4.228 -1.978 1.00 0.00 C ATOM 179 OG SER A 13 5.305 -3.947 -3.351 1.00 0.00 O ATOM 0 H SER A 13 5.417 -4.341 0.468 1.00 0.00 H new ATOM 0 HA SER A 13 5.266 -2.190 -1.358 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.535 -4.278 -1.737 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.047 -5.204 -1.744 1.00 0.00 H new ATOM 0 HG SER A 13 5.743 -4.643 -3.883 1.00 0.00 H new ATOM 185 N GLN A 14 2.504 -3.993 -0.998 1.00 0.00 N ATOM 186 CA GLN A 14 1.059 -4.017 -1.172 1.00 0.00 C ATOM 187 C GLN A 14 0.411 -2.774 -0.557 1.00 0.00 C ATOM 188 O GLN A 14 -0.461 -2.175 -1.180 1.00 0.00 O ATOM 189 CB GLN A 14 0.500 -5.308 -0.558 1.00 0.00 C ATOM 190 CG GLN A 14 -1.020 -5.421 -0.715 1.00 0.00 C ATOM 191 CD GLN A 14 -1.533 -6.749 -0.165 1.00 0.00 C ATOM 192 OE1 GLN A 14 -2.002 -7.598 -0.920 1.00 0.00 O ATOM 193 NE2 GLN A 14 -1.447 -6.931 1.156 1.00 0.00 N ATOM 0 H GLN A 14 2.857 -4.795 -0.477 1.00 0.00 H new ATOM 0 HA GLN A 14 0.822 -4.003 -2.236 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.976 -6.167 -1.031 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.757 -5.344 0.501 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.505 -4.596 -0.193 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.287 -5.333 -1.768 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.051 -6.200 1.747 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.778 -7.801 1.574 1.00 0.00 H new ATOM 202 N GLU A 15 0.833 -2.391 0.655 1.00 0.00 N ATOM 203 CA GLU A 15 0.300 -1.241 1.372 1.00 0.00 C ATOM 204 C GLU A 15 0.572 0.054 0.604 1.00 0.00 C ATOM 205 O GLU A 15 -0.354 0.821 0.346 1.00 0.00 O ATOM 206 CB GLU A 15 0.906 -1.196 2.783 1.00 0.00 C ATOM 207 CG GLU A 15 0.410 0.000 3.604 1.00 0.00 C ATOM 208 CD GLU A 15 -1.105 -0.023 3.795 1.00 0.00 C ATOM 209 OE1 GLU A 15 -1.558 -0.815 4.650 1.00 0.00 O ATOM 210 OE2 GLU A 15 -1.786 0.744 3.079 1.00 0.00 O ATOM 0 H GLU A 15 1.565 -2.883 1.167 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.782 -1.340 1.460 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.660 -2.119 3.309 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.992 -1.153 2.706 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.898 -0.003 4.579 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.698 0.926 3.106 1.00 0.00 H new ATOM 217 N LEU A 16 1.840 0.291 0.244 1.00 0.00 N ATOM 218 CA LEU A 16 2.268 1.474 -0.491 1.00 0.00 C ATOM 219 C LEU A 16 1.538 1.577 -1.832 1.00 0.00 C ATOM 220 O LEU A 16 1.090 2.661 -2.202 1.00 0.00 O ATOM 221 CB LEU A 16 3.788 1.442 -0.703 1.00 0.00 C ATOM 222 CG LEU A 16 4.590 1.658 0.593 1.00 0.00 C ATOM 223 CD1 LEU A 16 6.047 1.242 0.364 1.00 0.00 C ATOM 224 CD2 LEU A 16 4.555 3.123 1.047 1.00 0.00 C ATOM 0 H LEU A 16 2.605 -0.348 0.462 1.00 0.00 H new ATOM 0 HA LEU A 16 2.015 2.356 0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.067 0.482 -1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.063 2.211 -1.424 1.00 0.00 H new ATOM 0 HG LEU A 16 4.134 1.049 1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.617 1.394 1.280 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.085 0.189 0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.477 1.846 -0.435 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.133 3.233 1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.984 3.755 0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.523 3.423 1.230 1.00 0.00 H new ATOM 236 N HIS A 17 1.397 0.452 -2.545 1.00 0.00 N ATOM 237 CA HIS A 17 0.646 0.384 -3.789 1.00 0.00 C ATOM 238 C HIS A 17 -0.823 0.753 -3.566 1.00 0.00 C ATOM 239 O HIS A 17 -1.381 1.517 -4.349 1.00 0.00 O ATOM 240 CB HIS A 17 0.767 -1.017 -4.398 1.00 0.00 C ATOM 241 CG HIS A 17 -0.070 -1.181 -5.641 1.00 0.00 C ATOM 242 ND1 HIS A 17 -1.368 -1.671 -5.603 1.00 0.00 N ATOM 243 CD2 HIS A 17 0.161 -0.868 -6.959 1.00 0.00 C ATOM 244 CE1 HIS A 17 -1.844 -1.634 -6.859 1.00 0.00 C ATOM 245 NE2 HIS A 17 -0.958 -1.155 -7.735 1.00 0.00 N ATOM 0 H HIS A 17 1.807 -0.439 -2.266 1.00 0.00 H new ATOM 0 HA HIS A 17 1.067 1.108 -4.486 1.00 0.00 H new ATOM 0 HB2 HIS A 17 1.811 -1.216 -4.638 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.463 -1.758 -3.659 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.084 -0.456 -7.340 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.838 -1.957 -7.131 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -1.074 -1.029 -8.740 1.00 0.00 H new ATOM 253 N LYS A 18 -1.449 0.195 -2.522 1.00 0.00 N ATOM 254 CA LYS A 18 -2.869 0.356 -2.249 1.00 0.00 C ATOM 255 C LYS A 18 -3.222 1.826 -2.016 1.00 0.00 C ATOM 256 O LYS A 18 -4.143 2.335 -2.651 1.00 0.00 O ATOM 257 CB LYS A 18 -3.271 -0.526 -1.057 1.00 0.00 C ATOM 258 CG LYS A 18 -4.763 -0.445 -0.699 1.00 0.00 C ATOM 259 CD LYS A 18 -5.716 -0.819 -1.845 1.00 0.00 C ATOM 260 CE LYS A 18 -5.464 -2.209 -2.443 1.00 0.00 C ATOM 261 NZ LYS A 18 -5.545 -3.272 -1.427 1.00 0.00 N ATOM 0 H LYS A 18 -0.969 -0.389 -1.837 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.438 0.031 -3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.017 -1.562 -1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.682 -0.235 -0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.957 -1.104 0.147 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.990 0.569 -0.371 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.742 -0.774 -1.479 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.626 -0.074 -2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.194 -2.403 -3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.480 -2.229 -2.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.453 -4.200 -1.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.778 -3.151 -0.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.462 -3.217 -0.939 1.00 0.00 H new ATOM 275 N LEU A 19 -2.496 2.505 -1.117 1.00 0.00 N ATOM 276 CA LEU A 19 -2.748 3.905 -0.796 1.00 0.00 C ATOM 277 C LEU A 19 -2.392 4.838 -1.958 1.00 0.00 C ATOM 278 O LEU A 19 -3.049 5.862 -2.132 1.00 0.00 O ATOM 279 CB LEU A 19 -2.076 4.292 0.533 1.00 0.00 C ATOM 280 CG LEU A 19 -0.536 4.274 0.534 1.00 0.00 C ATOM 281 CD1 LEU A 19 0.069 5.630 0.146 1.00 0.00 C ATOM 282 CD2 LEU A 19 -0.031 3.916 1.936 1.00 0.00 C ATOM 0 H LEU A 19 -1.721 2.095 -0.596 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.821 4.032 -0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.409 5.292 0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.429 3.613 1.309 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.227 3.535 -0.205 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.157 5.561 0.163 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.262 5.903 -0.856 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.257 6.390 0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.059 3.903 1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.386 4.658 2.651 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.406 2.932 2.218 1.00 0.00 H new ATOM 294 N GLN A 20 -1.376 4.487 -2.762 1.00 0.00 N ATOM 295 CA GLN A 20 -0.967 5.274 -3.919 1.00 0.00 C ATOM 296 C GLN A 20 -2.053 5.234 -4.996 1.00 0.00 C ATOM 297 O GLN A 20 -2.495 6.281 -5.467 1.00 0.00 O ATOM 298 CB GLN A 20 0.379 4.754 -4.446 1.00 0.00 C ATOM 299 CG GLN A 20 0.877 5.485 -5.701 1.00 0.00 C ATOM 300 CD GLN A 20 1.123 6.972 -5.453 1.00 0.00 C ATOM 301 OE1 GLN A 20 2.220 7.363 -5.057 1.00 0.00 O ATOM 302 NE2 GLN A 20 0.108 7.806 -5.694 1.00 0.00 N ATOM 0 H GLN A 20 -0.818 3.645 -2.621 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.836 6.316 -3.627 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.128 4.850 -3.660 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.285 3.691 -4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.800 5.020 -6.046 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.144 5.370 -6.500 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.786 7.440 -6.022 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.227 8.809 -5.550 1.00 0.00 H new ATOM 311 N THR A 21 -2.482 4.022 -5.371 1.00 0.00 N ATOM 312 CA THR A 21 -3.531 3.781 -6.351 1.00 0.00 C ATOM 313 C THR A 21 -4.845 4.418 -5.893 1.00 0.00 C ATOM 314 O THR A 21 -5.500 5.101 -6.679 1.00 0.00 O ATOM 315 CB THR A 21 -3.685 2.266 -6.569 1.00 0.00 C ATOM 316 OG1 THR A 21 -2.457 1.719 -7.006 1.00 0.00 O ATOM 317 CG2 THR A 21 -4.758 1.946 -7.615 1.00 0.00 C ATOM 0 H THR A 21 -2.093 3.162 -4.985 1.00 0.00 H new ATOM 0 HA THR A 21 -3.259 4.242 -7.301 1.00 0.00 H new ATOM 0 HB THR A 21 -3.986 1.830 -5.616 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.879 1.553 -6.232 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.835 0.866 -7.739 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.718 2.343 -7.285 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.486 2.402 -8.567 1.00 0.00 H new ATOM 325 N TYR A 22 -5.215 4.189 -4.625 1.00 0.00 N ATOM 326 CA TYR A 22 -6.442 4.663 -4.002 1.00 0.00 C ATOM 327 C TYR A 22 -7.670 4.221 -4.810 1.00 0.00 C ATOM 328 O TYR A 22 -8.346 5.061 -5.402 1.00 0.00 O ATOM 329 CB TYR A 22 -6.369 6.184 -3.784 1.00 0.00 C ATOM 330 CG TYR A 22 -7.568 6.805 -3.084 1.00 0.00 C ATOM 331 CD1 TYR A 22 -7.983 6.334 -1.823 1.00 0.00 C ATOM 332 CD2 TYR A 22 -8.227 7.906 -3.666 1.00 0.00 C ATOM 333 CE1 TYR A 22 -9.045 6.962 -1.149 1.00 0.00 C ATOM 334 CE2 TYR A 22 -9.270 8.549 -2.979 1.00 0.00 C ATOM 335 CZ TYR A 22 -9.672 8.086 -1.715 1.00 0.00 C ATOM 336 OH TYR A 22 -10.660 8.736 -1.035 1.00 0.00 O ATOM 0 H TYR A 22 -4.637 3.644 -3.985 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.552 4.208 -3.017 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.475 6.407 -3.202 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.247 6.667 -4.754 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.484 5.488 -1.373 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.929 8.257 -4.643 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.380 6.581 -0.196 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.764 9.401 -3.423 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.983 9.491 -1.570 1.00 0.00 H new ATOM 346 N PRO A 23 -7.971 2.910 -4.848 1.00 0.00 N ATOM 347 CA PRO A 23 -9.129 2.382 -5.550 1.00 0.00 C ATOM 348 C PRO A 23 -10.394 2.780 -4.789 1.00 0.00 C ATOM 349 O PRO A 23 -10.622 2.313 -3.674 1.00 0.00 O ATOM 350 CB PRO A 23 -8.923 0.866 -5.592 1.00 0.00 C ATOM 351 CG PRO A 23 -8.087 0.582 -4.345 1.00 0.00 C ATOM 352 CD PRO A 23 -7.223 1.836 -4.212 1.00 0.00 C ATOM 0 HA PRO A 23 -9.239 2.772 -6.562 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.873 0.332 -5.568 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.406 0.557 -6.500 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -8.713 0.429 -3.466 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.479 -0.315 -4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.027 2.065 -3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.256 1.696 -4.694 1.00 0.00 H new ATOM 360 N ARG A 24 -11.195 3.673 -5.383 1.00 0.00 N ATOM 361 CA ARG A 24 -12.359 4.248 -4.731 1.00 0.00 C ATOM 362 C ARG A 24 -13.471 3.208 -4.605 1.00 0.00 C ATOM 363 O ARG A 24 -14.088 2.832 -5.600 1.00 0.00 O ATOM 364 CB ARG A 24 -12.851 5.482 -5.494 1.00 0.00 C ATOM 365 CG ARG A 24 -11.832 6.628 -5.428 1.00 0.00 C ATOM 366 CD ARG A 24 -12.383 7.896 -6.090 1.00 0.00 C ATOM 367 NE ARG A 24 -13.643 8.335 -5.474 1.00 0.00 N ATOM 368 CZ ARG A 24 -13.763 8.925 -4.273 1.00 0.00 C ATOM 369 NH1 ARG A 24 -12.684 9.247 -3.546 1.00 0.00 N ATOM 370 NH2 ARG A 24 -14.984 9.195 -3.795 1.00 0.00 N ATOM 0 H ARG A 24 -11.046 4.013 -6.333 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.071 4.563 -3.728 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.036 5.218 -6.535 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.801 5.814 -5.076 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.582 6.837 -4.388 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.909 6.327 -5.924 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.645 8.695 -6.014 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.544 7.710 -7.152 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.500 8.178 -6.004 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.750 9.045 -3.902 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.797 9.695 -2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.811 8.953 -4.341 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.088 9.643 -2.884 1.00 0.00 H new ATOM 384 N THR A 25 -13.724 2.760 -3.370 1.00 0.00 N ATOM 385 CA THR A 25 -14.768 1.800 -3.053 1.00 0.00 C ATOM 386 C THR A 25 -16.133 2.490 -3.079 1.00 0.00 C ATOM 387 O THR A 25 -17.003 2.100 -3.856 1.00 0.00 O ATOM 388 CB THR A 25 -14.480 1.150 -1.690 1.00 0.00 C ATOM 389 OG1 THR A 25 -14.262 2.139 -0.705 1.00 0.00 O ATOM 390 CG2 THR A 25 -13.248 0.242 -1.759 1.00 0.00 C ATOM 0 H THR A 25 -13.195 3.065 -2.553 1.00 0.00 H new ATOM 0 HA THR A 25 -14.783 1.008 -3.802 1.00 0.00 H new ATOM 0 HB THR A 25 -15.351 0.551 -1.425 1.00 0.00 H new ATOM 0 HG1 THR A 25 -15.098 2.312 -0.225 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.069 -0.204 -0.780 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.418 -0.547 -2.491 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.379 0.830 -2.054 1.00 0.00 H new ATOM 398 N ASP A 26 -16.311 3.510 -2.229 1.00 0.00 N ATOM 399 CA ASP A 26 -17.569 4.222 -2.044 1.00 0.00 C ATOM 400 C ASP A 26 -17.573 5.541 -2.824 1.00 0.00 C ATOM 401 O ASP A 26 -16.548 5.968 -3.356 1.00 0.00 O ATOM 402 CB ASP A 26 -17.801 4.456 -0.544 1.00 0.00 C ATOM 403 CG ASP A 26 -18.011 3.141 0.206 1.00 0.00 C ATOM 404 OD1 ASP A 26 -16.998 2.448 0.443 1.00 0.00 O ATOM 405 OD2 ASP A 26 -19.183 2.851 0.530 1.00 0.00 O ATOM 0 H ASP A 26 -15.560 3.867 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 26 -18.387 3.618 -2.437 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -16.946 4.984 -0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -18.672 5.097 -0.406 1.00 0.00 H new ATOM 410 N VAL A 27 -18.749 6.177 -2.884 1.00 0.00 N ATOM 411 CA VAL A 27 -18.963 7.468 -3.524 1.00 0.00 C ATOM 412 C VAL A 27 -18.523 8.582 -2.572 1.00 0.00 C ATOM 413 O VAL A 27 -17.771 9.469 -2.971 1.00 0.00 O ATOM 414 CB VAL A 27 -20.442 7.612 -3.930 1.00 0.00 C ATOM 415 CG1 VAL A 27 -20.702 8.972 -4.591 1.00 0.00 C ATOM 416 CG2 VAL A 27 -20.849 6.503 -4.910 1.00 0.00 C ATOM 0 H VAL A 27 -19.600 5.791 -2.474 1.00 0.00 H new ATOM 0 HA VAL A 27 -18.365 7.542 -4.432 1.00 0.00 H new ATOM 0 HB VAL A 27 -21.036 7.532 -3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -21.754 9.047 -4.868 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.453 9.770 -3.892 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -20.084 9.066 -5.484 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -21.897 6.625 -5.183 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -20.231 6.565 -5.806 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -20.708 5.531 -4.438 1.00 0.00 H new ATOM 426 N GLY A 28 -18.987 8.528 -1.315 1.00 0.00 N ATOM 427 CA GLY A 28 -18.584 9.446 -0.261 1.00 0.00 C ATOM 428 C GLY A 28 -17.193 9.063 0.236 1.00 0.00 C ATOM 429 O GLY A 28 -17.074 8.308 1.200 1.00 0.00 O ATOM 0 H GLY A 28 -19.664 7.830 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -18.580 10.469 -0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -19.299 9.411 0.561 1.00 0.00 H new ATOM 433 N ALA A 29 -16.160 9.556 -0.463 1.00 0.00 N ATOM 434 CA ALA A 29 -14.759 9.174 -0.311 1.00 0.00 C ATOM 435 C ALA A 29 -14.529 7.733 -0.779 1.00 0.00 C ATOM 436 O ALA A 29 -15.469 6.948 -0.882 1.00 0.00 O ATOM 437 CB ALA A 29 -14.255 9.408 1.118 1.00 0.00 C ATOM 0 H ALA A 29 -16.291 10.266 -1.183 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.166 9.823 -0.956 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.209 9.111 1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.350 10.465 1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.848 8.815 1.815 1.00 0.00 H new ATOM 443 N GLY A 30 -13.270 7.381 -1.062 1.00 0.00 N ATOM 444 CA GLY A 30 -12.890 6.054 -1.524 1.00 0.00 C ATOM 445 C GLY A 30 -12.702 5.092 -0.351 1.00 0.00 C ATOM 446 O GLY A 30 -11.675 4.422 -0.262 1.00 0.00 O ATOM 0 H GLY A 30 -12.481 8.022 -0.974 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -13.656 5.667 -2.196 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.965 6.117 -2.098 1.00 0.00 H new ATOM 450 N THR A 31 -13.695 5.044 0.546 1.00 0.00 N ATOM 451 CA THR A 31 -13.671 4.306 1.800 1.00 0.00 C ATOM 452 C THR A 31 -15.079 4.358 2.409 1.00 0.00 C ATOM 453 O THR A 31 -15.735 5.396 2.314 1.00 0.00 O ATOM 454 CB THR A 31 -12.612 4.899 2.753 1.00 0.00 C ATOM 455 OG1 THR A 31 -12.651 4.230 3.997 1.00 0.00 O ATOM 456 CG2 THR A 31 -12.778 6.404 3.001 1.00 0.00 C ATOM 0 H THR A 31 -14.573 5.543 0.404 1.00 0.00 H new ATOM 0 HA THR A 31 -13.393 3.266 1.628 1.00 0.00 H new ATOM 0 HB THR A 31 -11.652 4.755 2.257 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.975 4.611 4.595 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.998 6.749 3.680 1.00 0.00 H new ATOM 0 HG22 THR A 31 -12.699 6.940 2.055 1.00 0.00 H new ATOM 0 HG23 THR A 31 -13.755 6.594 3.444 1.00 0.00 H new ATOM 464 N PRO A 32 -15.565 3.271 3.033 1.00 0.00 N ATOM 465 CA PRO A 32 -16.869 3.245 3.682 1.00 0.00 C ATOM 466 C PRO A 32 -16.834 4.019 5.003 1.00 0.00 C ATOM 467 O PRO A 32 -15.769 4.250 5.575 1.00 0.00 O ATOM 468 CB PRO A 32 -17.174 1.762 3.908 1.00 0.00 C ATOM 469 CG PRO A 32 -15.785 1.158 4.102 1.00 0.00 C ATOM 470 CD PRO A 32 -14.925 1.968 3.132 1.00 0.00 C ATOM 0 HA PRO A 32 -17.639 3.723 3.077 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -17.808 1.608 4.781 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -17.692 1.321 3.056 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -15.440 1.260 5.131 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -15.770 0.094 3.865 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -13.903 2.061 3.499 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -14.871 1.483 2.157 1.00 0.00 H new HETATM 478 N NH2 A 33 -18.009 4.427 5.488 1.00 0.00 N TER 481 NH2 A 33 HETATM 482 C1 NAG A 300 7.894 -16.398 3.758 1.00 0.00 C HETATM 483 C2 NAG A 300 8.361 -17.161 2.509 1.00 0.00 C HETATM 484 C3 NAG A 300 7.374 -16.926 1.370 1.00 0.00 C HETATM 485 C4 NAG A 300 5.977 -17.349 1.813 1.00 0.00 C HETATM 486 C5 NAG A 300 5.579 -16.629 3.108 1.00 0.00 C HETATM 487 C6 NAG A 300 4.224 -17.117 3.625 1.00 0.00 C HETATM 488 C7 NAG A 300 10.815 -17.395 2.468 1.00 0.00 C HETATM 489 C8 NAG A 300 12.130 -16.806 1.970 1.00 0.00 C HETATM 490 N2 NAG A 300 9.699 -16.750 2.107 1.00 0.00 N HETATM 491 O3 NAG A 300 7.763 -17.656 0.225 1.00 0.00 O HETATM 492 O4 NAG A 300 5.048 -17.063 0.789 1.00 0.00 O HETATM 493 O5 NAG A 300 6.579 -16.835 4.118 1.00 0.00 O HETATM 494 O6 NAG A 300 3.850 -16.395 4.775 1.00 0.00 O HETATM 495 O7 NAG A 300 10.816 -18.406 3.169 1.00 0.00 O HETATM 0 HO6 NAG A 300 4.074 -15.449 4.655 1.00 0.00 H new HETATM 0 HO4 NAG A 300 4.241 -17.603 0.919 1.00 0.00 H new HETATM 0 HO3 NAG A 300 6.965 -17.981 -0.242 1.00 0.00 H new HETATM 0 HN2 NAG A 300 9.791 -15.923 1.517 1.00 0.00 H new HETATM 0 H83 NAG A 300 12.133 -16.792 0.880 1.00 0.00 H new HETATM 0 H82 NAG A 300 12.239 -15.789 2.346 1.00 0.00 H new HETATM 0 H81 NAG A 300 12.960 -17.415 2.327 1.00 0.00 H new HETATM 0 H62 NAG A 300 3.467 -16.997 2.850 1.00 0.00 H new HETATM 0 H61 NAG A 300 4.277 -18.181 3.857 1.00 0.00 H new HETATM 0 H5 NAG A 300 5.499 -15.565 2.883 1.00 0.00 H new HETATM 0 H4 NAG A 300 5.979 -18.422 2.007 1.00 0.00 H new HETATM 0 H3 NAG A 300 7.367 -15.866 1.117 1.00 0.00 H new HETATM 0 H2 NAG A 300 8.398 -18.224 2.748 1.00 0.00 H new