USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 382 hydrogens (0 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 44 THR OG1 : rot 74:sc= -2.1 USER MOD Set 1.2: A 48 HIS : no HD1:sc= -19! C(o=-21!,f=-28!) USER MOD Set 2.1: A 22 GLN : amide:sc= 0 X(o=-0.071,f=-0.071) USER MOD Set 2.2: A 32 SER OG : rot 120:sc= -0.0707 USER MOD Set 3.1: A 5 THR OG1 : rot 36:sc= 0.166 USER MOD Set 3.2: A 8 THR OG1 : rot 180:sc= 0.0842 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.602 USER MOD Single : A 23 GLN : amide:sc=-0.00786 K(o=-0.0079,f=-0.56) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 41:sc= 0.0121 USER MOD Single : A 38 SER OG : rot 151:sc= -0.986 USER MOD Single : A 40 GLN : amide:sc= -0.02 K(o=-0.02,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 50 ASN : amide:sc= -0.0234 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 2 6.198 8.712 2.561 1.00 0.00 N ATOM 2 CA THR A 2 7.435 8.189 1.923 1.00 0.00 C ATOM 3 C THR A 2 7.154 6.907 1.147 1.00 0.00 C ATOM 4 O THR A 2 6.249 6.146 1.491 1.00 0.00 O ATOM 5 CB THR A 2 8.474 7.929 3.014 1.00 0.00 C ATOM 6 OG1 THR A 2 9.697 7.493 2.449 1.00 0.00 O ATOM 7 CG2 THR A 2 8.037 6.888 4.022 1.00 0.00 C ATOM 0 HA THR A 2 7.812 8.926 1.214 1.00 0.00 H new ATOM 0 HB THR A 2 8.595 8.882 3.529 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.349 7.334 3.163 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.820 6.752 4.768 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.122 7.219 4.513 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.854 5.942 3.512 1.00 0.00 H new ATOM 17 N ASP A 3 7.937 6.672 0.098 1.00 0.00 N ATOM 18 CA ASP A 3 7.773 5.481 -0.725 1.00 0.00 C ATOM 19 C ASP A 3 8.810 4.424 -0.363 1.00 0.00 C ATOM 20 O ASP A 3 9.992 4.728 -0.207 1.00 0.00 O ATOM 21 CB ASP A 3 7.889 5.840 -2.208 1.00 0.00 C ATOM 22 CG ASP A 3 6.618 6.462 -2.753 1.00 0.00 C ATOM 23 OD1 ASP A 3 6.106 7.412 -2.125 1.00 0.00 O ATOM 24 OD2 ASP A 3 6.135 5.999 -3.808 1.00 0.00 O ATOM 0 H ASP A 3 8.691 7.291 -0.201 1.00 0.00 H new ATOM 0 HA ASP A 3 6.781 5.071 -0.535 1.00 0.00 H new ATOM 0 HB2 ASP A 3 8.718 6.533 -2.347 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.125 4.942 -2.779 1.00 0.00 H new ATOM 29 N VAL A 4 8.361 3.179 -0.239 1.00 0.00 N ATOM 30 CA VAL A 4 9.250 2.076 0.098 1.00 0.00 C ATOM 31 C VAL A 4 8.872 0.840 -0.703 1.00 0.00 C ATOM 32 O VAL A 4 7.820 0.801 -1.330 1.00 0.00 O ATOM 33 CB VAL A 4 9.202 1.745 1.603 1.00 0.00 C ATOM 34 CG1 VAL A 4 10.423 0.937 2.013 1.00 0.00 C ATOM 35 CG2 VAL A 4 9.097 3.017 2.432 1.00 0.00 C ATOM 0 H VAL A 4 7.386 2.910 -0.367 1.00 0.00 H new ATOM 0 HA VAL A 4 10.266 2.384 -0.151 1.00 0.00 H new ATOM 0 HB VAL A 4 8.313 1.142 1.791 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.370 0.714 3.079 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.449 0.005 1.448 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.326 1.512 1.807 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.065 2.760 3.491 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.963 3.650 2.239 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.188 3.554 2.161 1.00 0.00 H new ATOM 45 N THR A 5 9.729 -0.167 -0.695 1.00 0.00 N ATOM 46 CA THR A 5 9.447 -1.379 -1.446 1.00 0.00 C ATOM 47 C THR A 5 8.358 -2.205 -0.780 1.00 0.00 C ATOM 48 O THR A 5 8.468 -2.600 0.380 1.00 0.00 O ATOM 49 CB THR A 5 10.717 -2.216 -1.608 1.00 0.00 C ATOM 50 OG1 THR A 5 11.319 -2.462 -0.350 1.00 0.00 O ATOM 51 CG2 THR A 5 11.755 -1.564 -2.494 1.00 0.00 C ATOM 0 H THR A 5 10.613 -0.171 -0.185 1.00 0.00 H new ATOM 0 HA THR A 5 9.089 -1.081 -2.432 1.00 0.00 H new ATOM 0 HB THR A 5 10.393 -3.144 -2.079 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.622 -2.591 0.327 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.630 -2.210 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.337 -1.406 -3.488 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.047 -0.605 -2.067 1.00 0.00 H new ATOM 59 N ILE A 6 7.320 -2.482 -1.555 1.00 0.00 N ATOM 60 CA ILE A 6 6.194 -3.288 -1.107 1.00 0.00 C ATOM 61 C ILE A 6 6.677 -4.595 -0.505 1.00 0.00 C ATOM 62 O ILE A 6 7.703 -5.145 -0.911 1.00 0.00 O ATOM 63 CB ILE A 6 5.198 -3.610 -2.260 1.00 0.00 C ATOM 64 CG1 ILE A 6 4.488 -4.956 -2.026 1.00 0.00 C ATOM 65 CG2 ILE A 6 5.915 -3.636 -3.601 1.00 0.00 C ATOM 66 CD1 ILE A 6 3.394 -4.908 -0.981 1.00 0.00 C ATOM 0 H ILE A 6 7.235 -2.153 -2.517 1.00 0.00 H new ATOM 0 HA ILE A 6 5.672 -2.695 -0.356 1.00 0.00 H new ATOM 0 HB ILE A 6 4.448 -2.820 -2.272 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.060 -5.297 -2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.229 -5.697 -1.726 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.200 -3.863 -4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.368 -2.663 -3.790 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.691 -4.401 -3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.946 -5.896 -0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.817 -4.600 -0.025 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.630 -4.193 -1.287 1.00 0.00 H new ATOM 78 N LYS A 7 5.892 -5.070 0.448 1.00 0.00 N ATOM 79 CA LYS A 7 6.146 -6.325 1.167 1.00 0.00 C ATOM 80 C LYS A 7 6.821 -6.034 2.494 1.00 0.00 C ATOM 81 O LYS A 7 6.157 -6.028 3.527 1.00 0.00 O ATOM 82 CB LYS A 7 6.980 -7.310 0.338 1.00 0.00 C ATOM 83 CG LYS A 7 6.986 -8.723 0.902 1.00 0.00 C ATOM 84 CD LYS A 7 6.204 -9.682 0.019 1.00 0.00 C ATOM 85 CE LYS A 7 4.704 -9.491 0.181 1.00 0.00 C ATOM 86 NZ LYS A 7 3.940 -10.692 -0.258 1.00 0.00 N ATOM 0 H LYS A 7 5.044 -4.593 0.755 1.00 0.00 H new ATOM 0 HA LYS A 7 5.183 -6.802 1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.592 -7.335 -0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.006 -6.946 0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.014 -9.072 0.998 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.556 -8.717 1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.481 -9.526 -1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.470 -10.709 0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.476 -9.278 1.225 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.384 -8.625 -0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.922 -10.521 -0.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.137 -10.881 -1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.227 -11.513 0.312 1.00 0.00 H new ATOM 100 N THR A 8 8.125 -5.741 2.479 1.00 0.00 N ATOM 101 CA THR A 8 8.811 -5.394 3.720 1.00 0.00 C ATOM 102 C THR A 8 7.943 -4.361 4.419 1.00 0.00 C ATOM 103 O THR A 8 7.644 -4.457 5.609 1.00 0.00 O ATOM 104 CB THR A 8 10.205 -4.830 3.440 1.00 0.00 C ATOM 105 OG1 THR A 8 10.641 -5.193 2.142 1.00 0.00 O ATOM 106 CG2 THR A 8 11.252 -5.304 4.425 1.00 0.00 C ATOM 0 H THR A 8 8.711 -5.737 1.644 1.00 0.00 H new ATOM 0 HA THR A 8 8.952 -6.277 4.344 1.00 0.00 H new ATOM 0 HB THR A 8 10.103 -3.749 3.535 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.534 -4.822 1.981 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.217 -4.867 4.169 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.970 -4.996 5.432 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.324 -6.391 4.385 1.00 0.00 H new ATOM 114 N LEU A 9 7.480 -3.419 3.607 1.00 0.00 N ATOM 115 CA LEU A 9 6.564 -2.386 4.037 1.00 0.00 C ATOM 116 C LEU A 9 5.194 -3.015 4.281 1.00 0.00 C ATOM 117 O LEU A 9 4.551 -2.766 5.300 1.00 0.00 O ATOM 118 CB LEU A 9 6.477 -1.270 2.997 1.00 0.00 C ATOM 119 CG LEU A 9 6.768 0.131 3.537 1.00 0.00 C ATOM 120 CD1 LEU A 9 5.782 0.498 4.634 1.00 0.00 C ATOM 121 CD2 LEU A 9 8.195 0.210 4.058 1.00 0.00 C ATOM 0 H LEU A 9 7.737 -3.356 2.622 1.00 0.00 H new ATOM 0 HA LEU A 9 6.927 -1.938 4.962 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.179 -1.487 2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.478 -1.276 2.560 1.00 0.00 H new ATOM 0 HG LEU A 9 6.654 0.845 2.721 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.006 1.498 5.005 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.768 0.478 4.234 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.864 -0.219 5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.388 1.213 4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.330 -0.515 4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.891 -0.011 3.248 1.00 0.00 H new ATOM 133 N ALA A 10 4.752 -3.839 3.318 1.00 0.00 N ATOM 134 CA ALA A 10 3.454 -4.506 3.408 1.00 0.00 C ATOM 135 C ALA A 10 3.278 -5.121 4.788 1.00 0.00 C ATOM 136 O ALA A 10 2.319 -4.819 5.499 1.00 0.00 O ATOM 137 CB ALA A 10 3.334 -5.591 2.350 1.00 0.00 C ATOM 0 H ALA A 10 5.277 -4.056 2.471 1.00 0.00 H new ATOM 0 HA ALA A 10 2.675 -3.762 3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.361 -6.075 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.434 -5.146 1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.121 -6.331 2.496 1.00 0.00 H new ATOM 143 N ALA A 11 4.235 -5.951 5.177 1.00 0.00 N ATOM 144 CA ALA A 11 4.217 -6.572 6.489 1.00 0.00 C ATOM 145 C ALA A 11 4.217 -5.488 7.556 1.00 0.00 C ATOM 146 O ALA A 11 3.418 -5.519 8.492 1.00 0.00 O ATOM 147 CB ALA A 11 5.413 -7.497 6.661 1.00 0.00 C ATOM 0 H ALA A 11 5.035 -6.209 4.599 1.00 0.00 H new ATOM 0 HA ALA A 11 3.314 -7.174 6.590 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.381 -7.953 7.651 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.381 -8.278 5.901 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.334 -6.924 6.555 1.00 0.00 H new ATOM 153 N GLU A 12 5.133 -4.527 7.393 1.00 0.00 N ATOM 154 CA GLU A 12 5.275 -3.403 8.318 1.00 0.00 C ATOM 155 C GLU A 12 3.947 -3.028 8.966 1.00 0.00 C ATOM 156 O GLU A 12 3.747 -3.284 10.153 1.00 0.00 O ATOM 157 CB GLU A 12 5.864 -2.190 7.594 1.00 0.00 C ATOM 158 CG GLU A 12 6.727 -1.312 8.484 1.00 0.00 C ATOM 159 CD GLU A 12 7.948 -2.039 9.013 1.00 0.00 C ATOM 160 OE1 GLU A 12 8.386 -3.013 8.366 1.00 0.00 O ATOM 161 OE2 GLU A 12 8.465 -1.635 10.077 1.00 0.00 O ATOM 0 H GLU A 12 5.794 -4.509 6.617 1.00 0.00 H new ATOM 0 HA GLU A 12 5.954 -3.717 9.110 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.461 -2.535 6.750 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.050 -1.591 7.185 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.046 -0.434 7.922 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.130 -0.954 9.323 1.00 0.00 H new ATOM 168 N ARG A 13 3.028 -2.432 8.200 1.00 0.00 N ATOM 169 CA ARG A 13 1.740 -2.064 8.769 1.00 0.00 C ATOM 170 C ARG A 13 0.909 -3.295 9.057 1.00 0.00 C ATOM 171 O ARG A 13 0.354 -3.458 10.144 1.00 0.00 O ATOM 172 CB ARG A 13 0.980 -1.113 7.849 1.00 0.00 C ATOM 173 CG ARG A 13 1.329 0.355 8.063 1.00 0.00 C ATOM 174 CD ARG A 13 2.829 0.568 8.225 1.00 0.00 C ATOM 175 NE ARG A 13 3.277 0.309 9.591 1.00 0.00 N ATOM 176 CZ ARG A 13 2.944 1.060 10.638 1.00 0.00 C ATOM 177 NH1 ARG A 13 2.156 2.116 10.481 1.00 0.00 N ATOM 178 NH2 ARG A 13 3.399 0.753 11.845 1.00 0.00 N ATOM 0 H ARG A 13 3.150 -2.202 7.214 1.00 0.00 H new ATOM 0 HA ARG A 13 1.930 -1.546 9.709 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.189 -1.380 6.813 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.090 -1.249 8.004 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.969 0.940 7.217 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.813 0.725 8.949 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.364 -0.088 7.538 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.081 1.592 7.949 1.00 0.00 H new ATOM 0 HE ARG A 13 3.882 -0.496 9.752 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.803 2.355 9.555 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.904 2.688 11.287 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.004 -0.058 11.971 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.144 1.328 12.648 1.00 0.00 H new ATOM 192 N GLN A 14 0.829 -4.147 8.056 1.00 0.00 N ATOM 193 CA GLN A 14 0.064 -5.394 8.128 1.00 0.00 C ATOM 194 C GLN A 14 -1.404 -5.148 7.791 1.00 0.00 C ATOM 195 O GLN A 14 -2.092 -6.037 7.287 1.00 0.00 O ATOM 196 CB GLN A 14 0.187 -6.038 9.514 1.00 0.00 C ATOM 197 CG GLN A 14 0.392 -7.543 9.467 1.00 0.00 C ATOM 198 CD GLN A 14 -0.863 -8.315 9.825 1.00 0.00 C ATOM 199 OE1 GLN A 14 -1.487 -8.941 8.968 1.00 0.00 O ATOM 200 NE2 GLN A 14 -1.242 -8.272 11.097 1.00 0.00 N ATOM 0 H GLN A 14 1.293 -4.001 7.159 1.00 0.00 H new ATOM 0 HA GLN A 14 0.481 -6.082 7.392 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.023 -5.582 10.045 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.713 -5.820 10.089 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.718 -7.830 8.467 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.192 -7.818 10.154 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.695 -7.741 11.774 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.080 -8.770 11.397 1.00 0.00 H new ATOM 209 N THR A 15 -1.875 -3.936 8.064 1.00 0.00 N ATOM 210 CA THR A 15 -3.256 -3.567 7.784 1.00 0.00 C ATOM 211 C THR A 15 -3.329 -2.215 7.075 1.00 0.00 C ATOM 212 O THR A 15 -4.413 -1.662 6.895 1.00 0.00 O ATOM 213 CB THR A 15 -4.065 -3.521 9.081 1.00 0.00 C ATOM 214 OG1 THR A 15 -3.462 -2.643 10.016 1.00 0.00 O ATOM 215 CG2 THR A 15 -4.210 -4.871 9.746 1.00 0.00 C ATOM 0 H THR A 15 -1.317 -3.190 8.481 1.00 0.00 H new ATOM 0 HA THR A 15 -3.681 -4.324 7.124 1.00 0.00 H new ATOM 0 HB THR A 15 -5.056 -3.171 8.791 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.994 -2.625 10.839 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.794 -4.765 10.660 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.717 -5.558 9.068 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.223 -5.264 9.990 1.00 0.00 H new ATOM 223 N SER A 16 -2.172 -1.687 6.669 1.00 0.00 N ATOM 224 CA SER A 16 -2.127 -0.405 5.978 1.00 0.00 C ATOM 225 C SER A 16 -1.342 -0.512 4.669 1.00 0.00 C ATOM 226 O SER A 16 -1.931 -0.759 3.617 1.00 0.00 O ATOM 227 CB SER A 16 -1.532 0.681 6.881 1.00 0.00 C ATOM 228 OG SER A 16 -2.522 1.621 7.263 1.00 0.00 O ATOM 0 H SER A 16 -1.262 -2.127 6.807 1.00 0.00 H new ATOM 0 HA SER A 16 -3.151 -0.121 5.733 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.098 0.223 7.770 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.723 1.191 6.358 1.00 0.00 H new ATOM 0 HG SER A 16 -2.120 2.303 7.840 1.00 0.00 H new ATOM 234 N VAL A 17 -0.023 -0.295 4.714 1.00 0.00 N ATOM 235 CA VAL A 17 0.779 -0.343 3.509 1.00 0.00 C ATOM 236 C VAL A 17 0.537 -1.600 2.666 1.00 0.00 C ATOM 237 O VAL A 17 0.281 -1.466 1.486 1.00 0.00 O ATOM 238 CB VAL A 17 2.279 -0.127 3.789 1.00 0.00 C ATOM 239 CG1 VAL A 17 2.701 -0.780 5.091 1.00 0.00 C ATOM 240 CG2 VAL A 17 3.141 -0.620 2.633 1.00 0.00 C ATOM 0 H VAL A 17 0.498 -0.088 5.566 1.00 0.00 H new ATOM 0 HA VAL A 17 0.439 0.499 2.906 1.00 0.00 H new ATOM 0 HB VAL A 17 2.434 0.947 3.887 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.764 -0.608 5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.131 -0.350 5.915 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.511 -1.852 5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.192 -0.452 2.866 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.969 -1.685 2.480 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.878 -0.076 1.726 1.00 0.00 H new ATOM 250 N GLU A 18 0.590 -2.813 3.208 1.00 0.00 N ATOM 251 CA GLU A 18 0.332 -3.986 2.358 1.00 0.00 C ATOM 252 C GLU A 18 -0.949 -3.750 1.546 1.00 0.00 C ATOM 253 O GLU A 18 -0.973 -3.873 0.311 1.00 0.00 O ATOM 254 CB GLU A 18 0.183 -5.250 3.211 1.00 0.00 C ATOM 255 CG GLU A 18 -0.160 -6.493 2.404 1.00 0.00 C ATOM 256 CD GLU A 18 0.637 -7.707 2.838 1.00 0.00 C ATOM 257 OE1 GLU A 18 0.921 -7.831 4.049 1.00 0.00 O ATOM 258 OE2 GLU A 18 0.978 -8.536 1.969 1.00 0.00 O ATOM 0 H GLU A 18 0.799 -3.013 4.186 1.00 0.00 H new ATOM 0 HA GLU A 18 1.176 -4.127 1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.113 -5.424 3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.595 -5.085 3.957 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.224 -6.706 2.506 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.026 -6.299 1.348 1.00 0.00 H new ATOM 265 N ARG A 19 -1.994 -3.352 2.256 1.00 0.00 N ATOM 266 CA ARG A 19 -3.272 -3.029 1.646 1.00 0.00 C ATOM 267 C ARG A 19 -3.096 -1.912 0.636 1.00 0.00 C ATOM 268 O ARG A 19 -3.602 -1.962 -0.489 1.00 0.00 O ATOM 269 CB ARG A 19 -4.294 -2.625 2.711 1.00 0.00 C ATOM 270 CG ARG A 19 -5.006 -3.806 3.349 1.00 0.00 C ATOM 271 CD ARG A 19 -6.285 -4.154 2.603 1.00 0.00 C ATOM 272 NE ARG A 19 -7.208 -4.927 3.429 1.00 0.00 N ATOM 273 CZ ARG A 19 -8.487 -5.130 3.122 1.00 0.00 C ATOM 274 NH1 ARG A 19 -8.999 -4.619 2.008 1.00 0.00 N ATOM 275 NH2 ARG A 19 -9.258 -5.846 3.929 1.00 0.00 N ATOM 0 H ARG A 19 -1.979 -3.244 3.270 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.646 -3.916 1.134 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.789 -2.052 3.489 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.035 -1.965 2.260 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.342 -4.671 3.359 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.241 -3.573 4.388 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.774 -3.237 2.275 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.038 -4.722 1.706 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.851 -5.336 4.293 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.411 -4.068 1.383 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.980 -4.778 1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.871 -6.242 4.786 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.238 -6.001 3.693 1.00 0.00 H new ATOM 289 N LEU A 20 -2.372 -0.900 1.076 1.00 0.00 N ATOM 290 CA LEU A 20 -2.091 0.279 0.265 1.00 0.00 C ATOM 291 C LEU A 20 -1.587 -0.129 -1.106 1.00 0.00 C ATOM 292 O LEU A 20 -2.044 0.372 -2.126 1.00 0.00 O ATOM 293 CB LEU A 20 -1.086 1.223 0.979 1.00 0.00 C ATOM 294 CG LEU A 20 0.419 1.066 0.644 1.00 0.00 C ATOM 295 CD1 LEU A 20 0.706 1.400 -0.816 1.00 0.00 C ATOM 296 CD2 LEU A 20 1.258 1.962 1.541 1.00 0.00 C ATOM 0 H LEU A 20 -1.959 -0.868 2.008 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.020 0.833 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.374 2.250 0.753 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.205 1.087 2.054 1.00 0.00 H new ATOM 0 HG LEU A 20 0.684 0.023 0.817 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.771 1.279 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.138 0.730 -1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.414 2.431 -1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.312 1.840 1.293 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.968 3.002 1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.096 1.687 2.583 1.00 0.00 H new ATOM 308 N VAL A 21 -0.631 -1.025 -1.106 1.00 0.00 N ATOM 309 CA VAL A 21 -0.007 -1.513 -2.312 1.00 0.00 C ATOM 310 C VAL A 21 -1.009 -2.049 -3.317 1.00 0.00 C ATOM 311 O VAL A 21 -0.968 -1.678 -4.491 1.00 0.00 O ATOM 312 CB VAL A 21 1.011 -2.615 -1.984 1.00 0.00 C ATOM 313 CG1 VAL A 21 1.994 -2.756 -3.117 1.00 0.00 C ATOM 314 CG2 VAL A 21 1.734 -2.322 -0.675 1.00 0.00 C ATOM 0 H VAL A 21 -0.258 -1.443 -0.254 1.00 0.00 H new ATOM 0 HA VAL A 21 0.495 -0.658 -2.764 1.00 0.00 H new ATOM 0 HB VAL A 21 0.476 -3.557 -1.861 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.714 -3.539 -2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.461 -3.019 -4.031 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.520 -1.812 -3.262 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.449 -3.119 -0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.263 -1.372 -0.756 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.009 -2.265 0.137 1.00 0.00 H new ATOM 324 N GLN A 22 -1.891 -2.931 -2.881 1.00 0.00 N ATOM 325 CA GLN A 22 -2.868 -3.510 -3.801 1.00 0.00 C ATOM 326 C GLN A 22 -3.785 -2.464 -4.419 1.00 0.00 C ATOM 327 O GLN A 22 -3.706 -2.178 -5.623 1.00 0.00 O ATOM 328 CB GLN A 22 -3.693 -4.591 -3.099 1.00 0.00 C ATOM 329 CG GLN A 22 -2.854 -5.561 -2.284 1.00 0.00 C ATOM 330 CD GLN A 22 -3.527 -6.910 -2.110 1.00 0.00 C ATOM 331 OE1 GLN A 22 -4.692 -6.989 -1.723 1.00 0.00 O ATOM 332 NE2 GLN A 22 -2.792 -7.979 -2.394 1.00 0.00 N ATOM 0 H GLN A 22 -1.956 -3.260 -1.918 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.302 -3.961 -4.617 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.421 -4.113 -2.443 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.256 -5.150 -3.847 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.889 -5.700 -2.772 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.655 -5.129 -1.303 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.829 -7.866 -2.712 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.190 -8.913 -2.294 1.00 0.00 H new ATOM 341 N GLN A 23 -4.663 -1.906 -3.610 1.00 0.00 N ATOM 342 CA GLN A 23 -5.599 -0.912 -4.102 1.00 0.00 C ATOM 343 C GLN A 23 -4.889 0.177 -4.902 1.00 0.00 C ATOM 344 O GLN A 23 -5.307 0.518 -6.008 1.00 0.00 O ATOM 345 CB GLN A 23 -6.370 -0.295 -2.935 1.00 0.00 C ATOM 346 CG GLN A 23 -7.768 -0.865 -2.763 1.00 0.00 C ATOM 347 CD GLN A 23 -7.777 -2.149 -1.956 1.00 0.00 C ATOM 348 OE1 GLN A 23 -7.149 -3.138 -2.332 1.00 0.00 O ATOM 349 NE2 GLN A 23 -8.494 -2.140 -0.837 1.00 0.00 N ATOM 0 H GLN A 23 -4.749 -2.121 -2.617 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.300 -1.412 -4.771 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.807 -0.451 -2.015 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.441 0.782 -3.086 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.400 -0.126 -2.271 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -8.203 -1.054 -3.744 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.000 -1.298 -0.562 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.538 -2.975 -0.253 1.00 0.00 H new ATOM 358 N PHE A 24 -3.826 0.729 -4.333 1.00 0.00 N ATOM 359 CA PHE A 24 -3.076 1.801 -4.972 1.00 0.00 C ATOM 360 C PHE A 24 -2.562 1.439 -6.345 1.00 0.00 C ATOM 361 O PHE A 24 -2.706 2.231 -7.277 1.00 0.00 O ATOM 362 CB PHE A 24 -2.016 2.400 -4.062 1.00 0.00 C ATOM 363 CG PHE A 24 -2.639 3.490 -3.253 1.00 0.00 C ATOM 364 CD1 PHE A 24 -3.265 4.545 -3.894 1.00 0.00 C ATOM 365 CD2 PHE A 24 -2.682 3.427 -1.879 1.00 0.00 C ATOM 366 CE1 PHE A 24 -3.926 5.513 -3.181 1.00 0.00 C ATOM 367 CE2 PHE A 24 -3.327 4.408 -1.156 1.00 0.00 C ATOM 368 CZ PHE A 24 -3.956 5.446 -1.811 1.00 0.00 C ATOM 0 H PHE A 24 -3.462 0.449 -3.422 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.795 2.601 -5.148 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.603 1.633 -3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.189 2.794 -4.653 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.233 4.607 -4.972 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.208 2.605 -1.364 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.420 6.324 -3.696 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.340 4.364 -0.077 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.473 6.207 -1.245 1.00 0.00 H new ATOM 378 N ALA A 25 -1.990 0.254 -6.498 1.00 0.00 N ATOM 379 CA ALA A 25 -1.509 -0.159 -7.803 1.00 0.00 C ATOM 380 C ALA A 25 -2.606 0.182 -8.795 1.00 0.00 C ATOM 381 O ALA A 25 -2.366 0.824 -9.817 1.00 0.00 O ATOM 382 CB ALA A 25 -1.204 -1.648 -7.823 1.00 0.00 C ATOM 0 H ALA A 25 -1.850 -0.425 -5.750 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.580 0.353 -8.056 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.845 -1.933 -8.812 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.438 -1.873 -7.081 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.110 -2.208 -7.591 1.00 0.00 H new ATOM 388 N ASP A 26 -3.828 -0.192 -8.433 1.00 0.00 N ATOM 389 CA ASP A 26 -4.990 0.142 -9.242 1.00 0.00 C ATOM 390 C ASP A 26 -5.186 1.669 -9.253 1.00 0.00 C ATOM 391 O ASP A 26 -5.356 2.275 -10.310 1.00 0.00 O ATOM 392 CB ASP A 26 -6.241 -0.548 -8.695 1.00 0.00 C ATOM 393 CG ASP A 26 -7.237 -0.888 -9.786 1.00 0.00 C ATOM 394 OD1 ASP A 26 -6.865 -1.628 -10.720 1.00 0.00 O ATOM 395 OD2 ASP A 26 -8.390 -0.414 -9.705 1.00 0.00 O ATOM 0 H ASP A 26 -4.037 -0.724 -7.588 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.826 -0.208 -10.261 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.951 -1.461 -8.174 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.718 0.100 -7.960 1.00 0.00 H new ATOM 400 N ALA A 27 -5.157 2.277 -8.056 1.00 0.00 N ATOM 401 CA ALA A 27 -5.326 3.733 -7.900 1.00 0.00 C ATOM 402 C ALA A 27 -4.511 4.521 -8.930 1.00 0.00 C ATOM 403 O ALA A 27 -5.049 5.114 -9.865 1.00 0.00 O ATOM 404 CB ALA A 27 -4.910 4.178 -6.513 1.00 0.00 C ATOM 0 H ALA A 27 -5.017 1.780 -7.176 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.385 3.939 -8.058 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.043 5.256 -6.421 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.525 3.672 -5.769 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.862 3.927 -6.349 1.00 0.00 H new ATOM 410 N GLY A 28 -3.196 4.523 -8.710 1.00 0.00 N ATOM 411 CA GLY A 28 -2.250 5.233 -9.562 1.00 0.00 C ATOM 412 C GLY A 28 -0.878 5.223 -8.913 1.00 0.00 C ATOM 413 O GLY A 28 -0.162 6.223 -8.885 1.00 0.00 O ATOM 0 H GLY A 28 -2.758 4.029 -7.932 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.203 4.761 -10.543 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.583 6.259 -9.717 1.00 0.00 H new ATOM 417 N ILE A 29 -0.564 4.065 -8.355 1.00 0.00 N ATOM 418 CA ILE A 29 0.666 3.798 -7.627 1.00 0.00 C ATOM 419 C ILE A 29 1.204 2.443 -8.056 1.00 0.00 C ATOM 420 O ILE A 29 0.714 1.873 -9.032 1.00 0.00 O ATOM 421 CB ILE A 29 0.480 3.861 -6.099 1.00 0.00 C ATOM 422 CG1 ILE A 29 -0.564 4.932 -5.749 1.00 0.00 C ATOM 423 CG2 ILE A 29 1.817 4.156 -5.419 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.502 5.417 -4.316 1.00 0.00 C ATOM 0 H ILE A 29 -1.182 3.255 -8.398 1.00 0.00 H new ATOM 0 HA ILE A 29 1.384 4.580 -7.872 1.00 0.00 H new ATOM 0 HB ILE A 29 0.122 2.897 -5.737 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.430 5.784 -6.415 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.559 4.530 -5.942 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.674 4.198 -4.339 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.530 3.367 -5.660 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.201 5.113 -5.772 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.272 6.171 -4.153 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.667 4.578 -3.640 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.478 5.852 -4.121 1.00 0.00 H new ATOM 436 N ARG A 30 2.279 1.974 -7.439 1.00 0.00 N ATOM 437 CA ARG A 30 2.874 0.720 -7.868 1.00 0.00 C ATOM 438 C ARG A 30 2.143 -0.482 -7.271 1.00 0.00 C ATOM 439 O ARG A 30 1.259 -0.339 -6.424 1.00 0.00 O ATOM 440 CB ARG A 30 4.349 0.683 -7.503 1.00 0.00 C ATOM 441 CG ARG A 30 5.114 1.923 -7.943 1.00 0.00 C ATOM 442 CD ARG A 30 5.742 2.646 -6.761 1.00 0.00 C ATOM 443 NE ARG A 30 6.498 3.823 -7.179 1.00 0.00 N ATOM 444 CZ ARG A 30 7.728 3.774 -7.684 1.00 0.00 C ATOM 445 NH1 ARG A 30 8.343 2.607 -7.838 1.00 0.00 N ATOM 446 NH2 ARG A 30 8.346 4.893 -8.037 1.00 0.00 N ATOM 0 H ARG A 30 2.747 2.432 -6.657 1.00 0.00 H new ATOM 0 HA ARG A 30 2.777 0.659 -8.952 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.445 0.570 -6.423 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.806 -0.196 -7.957 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.893 1.638 -8.651 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.439 2.600 -8.467 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.961 2.946 -6.063 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.402 1.962 -6.227 1.00 0.00 H new ATOM 0 HE ARG A 30 6.057 4.737 -7.078 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.872 1.743 -7.569 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.286 2.575 -8.226 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.878 5.792 -7.921 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.289 4.855 -8.424 1.00 0.00 H new ATOM 460 N LYS A 31 2.511 -1.660 -7.762 1.00 0.00 N ATOM 461 CA LYS A 31 1.880 -2.928 -7.375 1.00 0.00 C ATOM 462 C LYS A 31 2.491 -3.594 -6.152 1.00 0.00 C ATOM 463 O LYS A 31 3.573 -3.232 -5.688 1.00 0.00 O ATOM 464 CB LYS A 31 1.933 -3.909 -8.551 1.00 0.00 C ATOM 465 CG LYS A 31 1.026 -3.531 -9.711 1.00 0.00 C ATOM 466 CD LYS A 31 1.428 -2.199 -10.326 1.00 0.00 C ATOM 467 CE LYS A 31 0.732 -1.968 -11.657 1.00 0.00 C ATOM 468 NZ LYS A 31 0.567 -0.518 -11.952 1.00 0.00 N ATOM 0 H LYS A 31 3.261 -1.769 -8.445 1.00 0.00 H new ATOM 0 HA LYS A 31 0.855 -2.674 -7.106 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.960 -3.973 -8.912 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.657 -4.902 -8.196 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.064 -4.310 -10.472 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.006 -3.475 -9.364 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.180 -1.390 -9.639 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.508 -2.175 -10.470 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.308 -2.438 -12.454 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.246 -2.450 -11.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.088 -0.402 -12.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.004 -0.074 -11.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.501 -0.063 -11.990 1.00 0.00 H new ATOM 482 N SER A 32 1.749 -4.582 -5.641 1.00 0.00 N ATOM 483 CA SER A 32 2.140 -5.338 -4.457 1.00 0.00 C ATOM 484 C SER A 32 2.743 -6.695 -4.788 1.00 0.00 C ATOM 485 O SER A 32 2.810 -7.099 -5.949 1.00 0.00 O ATOM 486 CB SER A 32 0.931 -5.526 -3.539 1.00 0.00 C ATOM 487 OG SER A 32 0.080 -6.551 -4.021 1.00 0.00 O ATOM 0 H SER A 32 0.859 -4.877 -6.042 1.00 0.00 H new ATOM 0 HA SER A 32 2.914 -4.758 -3.955 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.269 -5.773 -2.533 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.375 -4.591 -3.468 1.00 0.00 H new ATOM 0 HG SER A 32 0.009 -7.260 -3.348 1.00 0.00 H new ATOM 493 N ALA A 33 3.189 -7.380 -3.730 1.00 0.00 N ATOM 494 CA ALA A 33 3.809 -8.699 -3.832 1.00 0.00 C ATOM 495 C ALA A 33 5.319 -8.572 -3.969 1.00 0.00 C ATOM 496 O ALA A 33 5.912 -9.089 -4.915 1.00 0.00 O ATOM 497 CB ALA A 33 3.229 -9.498 -4.995 1.00 0.00 C ATOM 0 H ALA A 33 3.128 -7.030 -2.774 1.00 0.00 H new ATOM 0 HA ALA A 33 3.588 -9.242 -2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.712 -10.474 -5.043 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.157 -9.630 -4.847 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.403 -8.961 -5.928 1.00 0.00 H new ATOM 503 N ASP A 34 5.945 -7.875 -3.018 1.00 0.00 N ATOM 504 CA ASP A 34 7.393 -7.687 -3.054 1.00 0.00 C ATOM 505 C ASP A 34 7.816 -7.000 -4.351 1.00 0.00 C ATOM 506 O ASP A 34 7.871 -7.626 -5.409 1.00 0.00 O ATOM 507 CB ASP A 34 8.106 -9.035 -2.916 1.00 0.00 C ATOM 508 CG ASP A 34 8.935 -9.124 -1.649 1.00 0.00 C ATOM 509 OD1 ASP A 34 9.476 -8.083 -1.220 1.00 0.00 O ATOM 510 OD2 ASP A 34 9.042 -10.234 -1.086 1.00 0.00 O ATOM 0 H ASP A 34 5.477 -7.437 -2.224 1.00 0.00 H new ATOM 0 HA ASP A 34 7.677 -7.049 -2.217 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.367 -9.836 -2.920 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.751 -9.192 -3.781 1.00 0.00 H new ATOM 515 N ASP A 35 8.108 -5.708 -4.252 1.00 0.00 N ATOM 516 CA ASP A 35 8.524 -4.903 -5.407 1.00 0.00 C ATOM 517 C ASP A 35 8.682 -3.447 -4.973 1.00 0.00 C ATOM 518 O ASP A 35 9.126 -3.190 -3.852 1.00 0.00 O ATOM 519 CB ASP A 35 7.496 -5.022 -6.540 1.00 0.00 C ATOM 520 CG ASP A 35 8.127 -4.868 -7.909 1.00 0.00 C ATOM 521 OD1 ASP A 35 9.118 -5.574 -8.190 1.00 0.00 O ATOM 522 OD2 ASP A 35 7.629 -4.041 -8.703 1.00 0.00 O ATOM 0 H ASP A 35 8.065 -5.186 -3.376 1.00 0.00 H new ATOM 0 HA ASP A 35 9.479 -5.271 -5.781 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.001 -5.991 -6.478 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.726 -4.262 -6.410 1.00 0.00 H new ATOM 527 N SER A 36 8.285 -2.483 -5.803 1.00 0.00 N ATOM 528 CA SER A 36 8.383 -1.079 -5.402 1.00 0.00 C ATOM 529 C SER A 36 7.012 -0.406 -5.413 1.00 0.00 C ATOM 530 O SER A 36 6.354 -0.341 -6.442 1.00 0.00 O ATOM 531 CB SER A 36 9.355 -0.323 -6.309 1.00 0.00 C ATOM 532 OG SER A 36 9.150 -0.656 -7.670 1.00 0.00 O ATOM 0 H SER A 36 7.901 -2.641 -6.735 1.00 0.00 H new ATOM 0 HA SER A 36 8.767 -1.051 -4.382 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.225 0.750 -6.171 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.380 -0.559 -6.025 1.00 0.00 H new ATOM 0 HG SER A 36 8.189 -0.714 -7.851 1.00 0.00 H new ATOM 538 N VAL A 37 6.595 0.058 -4.236 1.00 0.00 N ATOM 539 CA VAL A 37 5.298 0.702 -4.031 1.00 0.00 C ATOM 540 C VAL A 37 5.358 1.820 -2.985 1.00 0.00 C ATOM 541 O VAL A 37 6.410 2.099 -2.416 1.00 0.00 O ATOM 542 CB VAL A 37 4.243 -0.328 -3.608 1.00 0.00 C ATOM 543 CG1 VAL A 37 3.996 -0.288 -2.103 1.00 0.00 C ATOM 544 CG2 VAL A 37 2.951 -0.101 -4.380 1.00 0.00 C ATOM 0 H VAL A 37 7.156 -0.004 -3.386 1.00 0.00 H new ATOM 0 HA VAL A 37 5.020 1.148 -4.986 1.00 0.00 H new ATOM 0 HB VAL A 37 4.622 -1.322 -3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 37 3.243 -1.030 -1.838 1.00 0.00 H new ATOM 0 HG12 VAL A 37 4.924 -0.508 -1.576 1.00 0.00 H new ATOM 0 HG13 VAL A 37 3.644 0.703 -1.818 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.209 -0.838 -4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.575 0.901 -4.174 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.143 -0.204 -5.448 1.00 0.00 H new ATOM 554 N SER A 38 4.215 2.470 -2.746 1.00 0.00 N ATOM 555 CA SER A 38 4.146 3.544 -1.773 1.00 0.00 C ATOM 556 C SER A 38 3.966 2.973 -0.356 1.00 0.00 C ATOM 557 O SER A 38 3.483 1.853 -0.189 1.00 0.00 O ATOM 558 CB SER A 38 2.989 4.487 -2.105 1.00 0.00 C ATOM 559 OG SER A 38 3.161 5.747 -1.479 1.00 0.00 O ATOM 0 H SER A 38 3.333 2.266 -3.215 1.00 0.00 H new ATOM 0 HA SER A 38 5.081 4.104 -1.811 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.923 4.620 -3.185 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.048 4.042 -1.781 1.00 0.00 H new ATOM 0 HG SER A 38 2.732 6.442 -2.020 1.00 0.00 H new ATOM 565 N ALA A 39 4.336 3.755 0.656 1.00 0.00 N ATOM 566 CA ALA A 39 4.208 3.347 2.046 1.00 0.00 C ATOM 567 C ALA A 39 3.336 4.344 2.793 1.00 0.00 C ATOM 568 O ALA A 39 3.358 5.539 2.500 1.00 0.00 O ATOM 569 CB ALA A 39 5.577 3.241 2.697 1.00 0.00 C ATOM 0 H ALA A 39 4.732 4.687 0.532 1.00 0.00 H new ATOM 0 HA ALA A 39 3.737 2.365 2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.463 2.935 3.737 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.177 2.502 2.165 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.075 4.210 2.657 1.00 0.00 H new ATOM 575 N GLN A 40 2.546 3.851 3.735 1.00 0.00 N ATOM 576 CA GLN A 40 1.643 4.709 4.491 1.00 0.00 C ATOM 577 C GLN A 40 0.563 5.268 3.586 1.00 0.00 C ATOM 578 O GLN A 40 -0.263 6.074 4.012 1.00 0.00 O ATOM 579 CB GLN A 40 2.407 5.843 5.181 1.00 0.00 C ATOM 580 CG GLN A 40 3.578 5.364 6.022 1.00 0.00 C ATOM 581 CD GLN A 40 3.140 4.749 7.336 1.00 0.00 C ATOM 582 OE1 GLN A 40 1.973 4.840 7.720 1.00 0.00 O ATOM 583 NE2 GLN A 40 4.075 4.118 8.036 1.00 0.00 N ATOM 0 H GLN A 40 2.511 2.865 3.994 1.00 0.00 H new ATOM 0 HA GLN A 40 1.171 4.104 5.265 1.00 0.00 H new ATOM 0 HB2 GLN A 40 2.774 6.536 4.424 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.718 6.400 5.816 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.151 4.630 5.455 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.244 6.203 6.222 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.030 4.066 7.681 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.839 3.685 8.929 1.00 0.00 H new ATOM 592 N GLU A 41 0.540 4.797 2.343 1.00 0.00 N ATOM 593 CA GLU A 41 -0.475 5.209 1.402 1.00 0.00 C ATOM 594 C GLU A 41 -1.848 4.926 2.008 1.00 0.00 C ATOM 595 O GLU A 41 -2.831 5.555 1.632 1.00 0.00 O ATOM 596 CB GLU A 41 -0.302 4.479 0.074 1.00 0.00 C ATOM 597 CG GLU A 41 0.033 5.405 -1.081 1.00 0.00 C ATOM 598 CD GLU A 41 -1.000 6.498 -1.279 1.00 0.00 C ATOM 599 OE1 GLU A 41 -1.905 6.625 -0.428 1.00 0.00 O ATOM 600 OE2 GLU A 41 -0.903 7.231 -2.286 1.00 0.00 O ATOM 0 H GLU A 41 1.216 4.130 1.972 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.382 6.276 1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.489 3.736 0.176 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.220 3.938 -0.157 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.007 5.860 -0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.116 4.820 -1.997 1.00 0.00 H new ATOM 607 N LYS A 42 -1.873 3.976 2.970 1.00 0.00 N ATOM 608 CA LYS A 42 -3.089 3.561 3.707 1.00 0.00 C ATOM 609 C LYS A 42 -4.400 4.088 3.117 1.00 0.00 C ATOM 610 O LYS A 42 -5.344 3.320 2.932 1.00 0.00 O ATOM 611 CB LYS A 42 -2.987 3.984 5.176 1.00 0.00 C ATOM 612 CG LYS A 42 -2.498 5.412 5.376 1.00 0.00 C ATOM 613 CD LYS A 42 -3.429 6.205 6.283 1.00 0.00 C ATOM 614 CE LYS A 42 -4.137 7.320 5.528 1.00 0.00 C ATOM 615 NZ LYS A 42 -5.613 7.276 5.726 1.00 0.00 N ATOM 0 H LYS A 42 -1.037 3.469 3.261 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.127 2.476 3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.966 3.877 5.643 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.311 3.303 5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.497 5.397 5.806 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.422 5.909 4.409 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.169 5.535 6.720 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.858 6.630 7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.755 8.284 5.862 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.911 7.239 4.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.058 8.052 5.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.982 6.366 5.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.831 7.379 6.738 1.00 0.00 H new ATOM 629 N GLN A 43 -4.460 5.390 2.826 1.00 0.00 N ATOM 630 CA GLN A 43 -5.654 6.015 2.253 1.00 0.00 C ATOM 631 C GLN A 43 -6.317 5.123 1.198 1.00 0.00 C ATOM 632 O GLN A 43 -7.495 5.298 0.885 1.00 0.00 O ATOM 633 CB GLN A 43 -5.295 7.367 1.634 1.00 0.00 C ATOM 634 CG GLN A 43 -6.501 8.251 1.360 1.00 0.00 C ATOM 635 CD GLN A 43 -6.630 9.389 2.354 1.00 0.00 C ATOM 636 OE1 GLN A 43 -7.274 9.251 3.393 1.00 0.00 O ATOM 637 NE2 GLN A 43 -6.016 10.523 2.038 1.00 0.00 N ATOM 0 H GLN A 43 -3.687 6.037 2.980 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.368 6.160 3.064 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.614 7.894 2.302 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -4.759 7.199 0.700 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.425 8.661 0.353 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.406 7.644 1.390 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -5.493 10.594 1.165 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -6.068 11.324 2.668 1.00 0.00 H new ATOM 646 N THR A 44 -5.562 4.164 0.658 1.00 0.00 N ATOM 647 CA THR A 44 -6.089 3.252 -0.346 1.00 0.00 C ATOM 648 C THR A 44 -7.435 2.674 0.094 1.00 0.00 C ATOM 649 O THR A 44 -8.401 2.675 -0.667 1.00 0.00 O ATOM 650 CB THR A 44 -5.079 2.120 -0.594 1.00 0.00 C ATOM 651 OG1 THR A 44 -4.903 1.904 -1.979 1.00 0.00 O ATOM 652 CG2 THR A 44 -5.459 0.786 0.026 1.00 0.00 C ATOM 0 H THR A 44 -4.585 4.003 0.902 1.00 0.00 H new ATOM 0 HA THR A 44 -6.247 3.805 -1.272 1.00 0.00 H new ATOM 0 HB THR A 44 -4.163 2.465 -0.113 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.362 2.629 -2.357 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.690 0.048 -0.200 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.547 0.899 1.107 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.413 0.453 -0.383 1.00 0.00 H new ATOM 660 N LEU A 45 -7.485 2.175 1.324 1.00 0.00 N ATOM 661 CA LEU A 45 -8.703 1.586 1.866 1.00 0.00 C ATOM 662 C LEU A 45 -9.902 2.520 1.708 1.00 0.00 C ATOM 663 O LEU A 45 -10.933 2.128 1.165 1.00 0.00 O ATOM 664 CB LEU A 45 -8.507 1.238 3.345 1.00 0.00 C ATOM 665 CG LEU A 45 -7.257 0.408 3.657 1.00 0.00 C ATOM 666 CD1 LEU A 45 -6.566 0.929 4.908 1.00 0.00 C ATOM 667 CD2 LEU A 45 -7.619 -1.061 3.820 1.00 0.00 C ATOM 0 H LEU A 45 -6.693 2.167 1.966 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.909 0.677 1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.461 2.165 3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -9.383 0.691 3.693 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.566 0.502 2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.681 0.326 5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.271 1.967 4.755 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.250 0.867 5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.719 -1.635 4.041 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.330 -1.172 4.638 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.067 -1.430 2.897 1.00 0.00 H new ATOM 679 N ILE A 46 -9.765 3.749 2.195 1.00 0.00 N ATOM 680 CA ILE A 46 -10.845 4.731 2.122 1.00 0.00 C ATOM 681 C ILE A 46 -11.095 5.218 0.693 1.00 0.00 C ATOM 682 O ILE A 46 -12.210 5.122 0.184 1.00 0.00 O ATOM 683 CB ILE A 46 -10.554 5.948 3.020 1.00 0.00 C ATOM 684 CG1 ILE A 46 -10.117 5.490 4.413 1.00 0.00 C ATOM 685 CG2 ILE A 46 -11.780 6.845 3.112 1.00 0.00 C ATOM 686 CD1 ILE A 46 -8.616 5.494 4.609 1.00 0.00 C ATOM 0 H ILE A 46 -8.916 4.091 2.645 1.00 0.00 H new ATOM 0 HA ILE A 46 -11.741 4.220 2.474 1.00 0.00 H new ATOM 0 HB ILE A 46 -9.741 6.522 2.575 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -10.574 6.139 5.160 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -10.496 4.483 4.591 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -11.558 7.700 3.750 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -12.050 7.196 2.116 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -12.612 6.282 3.536 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -8.380 5.158 5.619 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -8.153 4.823 3.886 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -8.233 6.504 4.464 1.00 0.00 H new ATOM 698 N ASP A 47 -10.057 5.760 0.061 1.00 0.00 N ATOM 699 CA ASP A 47 -10.172 6.284 -1.301 1.00 0.00 C ATOM 700 C ASP A 47 -10.836 5.282 -2.245 1.00 0.00 C ATOM 701 O ASP A 47 -11.951 5.504 -2.718 1.00 0.00 O ATOM 702 CB ASP A 47 -8.789 6.662 -1.837 1.00 0.00 C ATOM 703 CG ASP A 47 -8.787 8.013 -2.529 1.00 0.00 C ATOM 704 OD1 ASP A 47 -8.886 9.039 -1.825 1.00 0.00 O ATOM 705 OD2 ASP A 47 -8.686 8.042 -3.773 1.00 0.00 O ATOM 0 H ASP A 47 -9.126 5.849 0.469 1.00 0.00 H new ATOM 0 HA ASP A 47 -10.805 7.170 -1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.075 6.677 -1.014 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.452 5.898 -2.537 1.00 0.00 H new ATOM 710 N HIS A 48 -10.140 4.184 -2.519 1.00 0.00 N ATOM 711 CA HIS A 48 -10.651 3.147 -3.412 1.00 0.00 C ATOM 712 C HIS A 48 -12.070 2.737 -3.033 1.00 0.00 C ATOM 713 O HIS A 48 -12.957 2.682 -3.885 1.00 0.00 O ATOM 714 CB HIS A 48 -9.731 1.924 -3.386 1.00 0.00 C ATOM 715 CG HIS A 48 -8.370 2.188 -3.951 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.416 2.939 -3.295 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.802 1.807 -5.119 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.326 3.007 -4.039 1.00 0.00 C ATOM 719 NE2 HIS A 48 -6.541 2.332 -5.147 1.00 0.00 N ATOM 0 H HIS A 48 -9.216 3.987 -2.134 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.674 3.559 -4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.628 1.579 -2.357 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.198 1.116 -3.948 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.260 1.201 -5.886 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -5.415 3.527 -3.781 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -5.871 2.218 -5.908 1.00 0.00 H new ATOM 728 N LEU A 49 -12.279 2.446 -1.753 1.00 0.00 N ATOM 729 CA LEU A 49 -13.597 2.037 -1.269 1.00 0.00 C ATOM 730 C LEU A 49 -14.680 3.009 -1.732 1.00 0.00 C ATOM 731 O LEU A 49 -15.511 2.672 -2.574 1.00 0.00 O ATOM 732 CB LEU A 49 -13.605 1.943 0.258 1.00 0.00 C ATOM 733 CG LEU A 49 -13.150 0.597 0.827 1.00 0.00 C ATOM 734 CD1 LEU A 49 -13.071 0.659 2.344 1.00 0.00 C ATOM 735 CD2 LEU A 49 -14.093 -0.511 0.384 1.00 0.00 C ATOM 0 H LEU A 49 -11.557 2.485 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 49 -13.812 1.054 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -12.961 2.726 0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -14.615 2.148 0.614 1.00 0.00 H new ATOM 0 HG LEU A 49 -12.154 0.376 0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -12.746 -0.307 2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -12.357 1.428 2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -14.053 0.901 2.750 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -13.756 -1.462 0.797 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -15.100 -0.296 0.742 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -14.100 -0.570 -0.704 1.00 0.00 H new ATOM 747 N ASN A 50 -14.662 4.215 -1.174 1.00 0.00 N ATOM 748 CA ASN A 50 -15.642 5.234 -1.531 1.00 0.00 C ATOM 749 C ASN A 50 -15.410 5.743 -2.950 1.00 0.00 C ATOM 750 O ASN A 50 -14.538 5.178 -3.644 1.00 0.00 O ATOM 751 CB ASN A 50 -15.580 6.399 -0.542 1.00 0.00 C ATOM 752 CG ASN A 50 -16.299 6.093 0.757 1.00 0.00 C ATOM 753 OD1 ASN A 50 -15.679 6.002 1.817 1.00 0.00 O ATOM 754 ND2 ASN A 50 -17.616 5.932 0.682 1.00 0.00 N ATOM 755 OXT ASN A 50 -16.100 6.700 -3.355 1.00 0.00 O ATOM 0 H ASN A 50 -13.981 4.510 -0.474 1.00 0.00 H new ATOM 0 HA ASN A 50 -16.632 4.780 -1.487 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.538 6.637 -0.330 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -16.022 7.284 -0.999 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -18.153 5.724 1.524 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -18.090 6.016 -0.217 1.00 0.00 H new TER 762 ASN A 50