USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 120 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 Single : A 1 VAL N :NH3+ 177:sc= -0.413 (180deg=-0.448) USER MOD Single : A 2 TYR OH : rot -118:sc= 1.3 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -72:sc= 0.434 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.414 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0898 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.482 0.086 0.015 1.00 51.13 N ATOM 2 CA VAL A 1 2.249 0.108 -1.225 1.00 22.12 C ATOM 3 C VAL A 1 1.427 0.687 -2.370 1.00 54.12 C ATOM 4 O VAL A 1 1.970 1.071 -3.406 1.00 73.14 O ATOM 5 CB VAL A 1 2.728 -1.304 -1.614 1.00 12.45 C ATOM 6 CG1 VAL A 1 1.540 -2.223 -1.852 1.00 62.52 C ATOM 7 CG2 VAL A 1 3.621 -1.243 -2.843 1.00 43.12 C ATOM 0 H1 VAL A 1 2.048 -0.359 0.765 1.00 51.13 H new ATOM 0 H2 VAL A 1 1.243 1.059 0.293 1.00 51.13 H new ATOM 0 H3 VAL A 1 0.607 -0.458 -0.128 1.00 51.13 H new ATOM 0 HA VAL A 1 3.117 0.743 -1.048 1.00 22.12 H new ATOM 0 HB VAL A 1 3.312 -1.712 -0.789 1.00 12.45 H new ATOM 0 HG11 VAL A 1 1.897 -3.216 -2.126 1.00 62.52 H new ATOM 0 HG12 VAL A 1 0.944 -2.290 -0.942 1.00 62.52 H new ATOM 0 HG13 VAL A 1 0.926 -1.823 -2.659 1.00 62.52 H new ATOM 0 HG21 VAL A 1 3.950 -2.249 -3.104 1.00 43.12 H new ATOM 0 HG22 VAL A 1 3.064 -0.816 -3.677 1.00 43.12 H new ATOM 0 HG23 VAL A 1 4.490 -0.620 -2.631 1.00 43.12 H new ATOM 17 N TYR A 2 0.114 0.748 -2.177 1.00 32.34 N ATOM 18 CA TYR A 2 -0.785 1.279 -3.194 1.00 71.45 C ATOM 19 C TYR A 2 -1.566 2.476 -2.661 1.00 45.10 C ATOM 20 O TYR A 2 -2.791 2.451 -2.548 1.00 72.31 O ATOM 21 CB TYR A 2 -1.754 0.193 -3.665 1.00 73.14 C ATOM 22 CG TYR A 2 -2.276 0.414 -5.067 1.00 71.42 C ATOM 23 CD1 TYR A 2 -1.586 -0.072 -6.171 1.00 75.31 C ATOM 24 CD2 TYR A 2 -3.460 1.107 -5.288 1.00 3.54 C ATOM 25 CE1 TYR A 2 -2.059 0.128 -7.454 1.00 33.25 C ATOM 26 CE2 TYR A 2 -3.941 1.311 -6.566 1.00 42.05 C ATOM 27 CZ TYR A 2 -3.237 0.820 -7.646 1.00 62.21 C ATOM 28 OH TYR A 2 -3.712 1.020 -8.922 1.00 21.10 O ATOM 0 H TYR A 2 -0.351 0.436 -1.325 1.00 32.34 H new ATOM 0 HA TYR A 2 -0.181 1.610 -4.039 1.00 71.45 H new ATOM 0 HB2 TYR A 2 -1.252 -0.774 -3.621 1.00 73.14 H new ATOM 0 HB3 TYR A 2 -2.597 0.146 -2.976 1.00 73.14 H new ATOM 0 HD1 TYR A 2 -0.664 -0.615 -6.024 1.00 75.31 H new ATOM 0 HD2 TYR A 2 -4.014 1.493 -4.445 1.00 3.54 H new ATOM 0 HE1 TYR A 2 -1.510 -0.255 -8.301 1.00 33.25 H new ATOM 0 HE2 TYR A 2 -4.863 1.852 -6.719 1.00 42.05 H new ATOM 0 HH TYR A 2 -3.748 1.981 -9.111 1.00 21.10 H new ATOM 38 N PRO A 3 -0.839 3.552 -2.325 1.00 41.31 N ATOM 39 CA PRO A 3 -1.441 4.781 -1.799 1.00 42.10 C ATOM 40 C PRO A 3 -2.244 5.532 -2.856 1.00 30.42 C ATOM 41 O PRO A 3 -2.765 6.617 -2.599 1.00 1.30 O ATOM 42 CB PRO A 3 -0.231 5.609 -1.359 1.00 64.13 C ATOM 43 CG PRO A 3 0.893 5.115 -2.203 1.00 62.52 C ATOM 44 CD PRO A 3 0.626 3.653 -2.433 1.00 62.34 C ATOM 0 HA PRO A 3 -2.149 4.576 -0.996 1.00 42.10 H new ATOM 0 HB2 PRO A 3 -0.403 6.674 -1.513 1.00 64.13 H new ATOM 0 HB3 PRO A 3 -0.021 5.470 -0.299 1.00 64.13 H new ATOM 0 HG2 PRO A 3 0.939 5.657 -3.148 1.00 62.52 H new ATOM 0 HG3 PRO A 3 1.850 5.263 -1.704 1.00 62.52 H new ATOM 0 HD2 PRO A 3 0.980 3.329 -3.412 1.00 62.34 H new ATOM 0 HD3 PRO A 3 1.127 3.031 -1.691 1.00 62.34 H new ATOM 52 N PHE A 4 -2.341 4.946 -4.045 1.00 0.41 N ATOM 53 CA PHE A 4 -3.081 5.561 -5.141 1.00 62.42 C ATOM 54 C PHE A 4 -4.575 5.602 -4.833 1.00 62.13 C ATOM 55 O PHE A 4 -5.017 6.336 -3.950 1.00 70.11 O ATOM 56 CB PHE A 4 -2.838 4.792 -6.442 1.00 42.40 C ATOM 57 CG PHE A 4 -1.384 4.556 -6.736 1.00 40.41 C ATOM 58 CD1 PHE A 4 -0.713 3.487 -6.165 1.00 42.11 C ATOM 59 CD2 PHE A 4 -0.689 5.403 -7.584 1.00 4.30 C ATOM 60 CE1 PHE A 4 0.625 3.268 -6.434 1.00 2.35 C ATOM 61 CE2 PHE A 4 0.649 5.189 -7.857 1.00 5.25 C ATOM 62 CZ PHE A 4 1.307 4.120 -7.281 1.00 72.52 C ATOM 0 H PHE A 4 -1.917 4.047 -4.274 1.00 0.41 H new ATOM 0 HA PHE A 4 -2.724 6.584 -5.259 1.00 62.42 H new ATOM 0 HB2 PHE A 4 -3.350 3.831 -6.388 1.00 42.40 H new ATOM 0 HB3 PHE A 4 -3.283 5.344 -7.270 1.00 42.40 H new ATOM 0 HD1 PHE A 4 -1.241 2.817 -5.502 1.00 42.11 H new ATOM 0 HD2 PHE A 4 -1.199 6.240 -8.037 1.00 4.30 H new ATOM 0 HE1 PHE A 4 1.137 2.431 -5.982 1.00 2.35 H new ATOM 0 HE2 PHE A 4 1.179 5.857 -8.520 1.00 5.25 H new ATOM 0 HZ PHE A 4 2.352 3.951 -7.492 1.00 72.52 H new ATOM 72 N MET A 5 -5.347 4.809 -5.569 1.00 24.40 N ATOM 73 CA MET A 5 -6.791 4.754 -5.374 1.00 61.25 C ATOM 74 C MET A 5 -7.140 4.770 -3.890 1.00 34.12 C ATOM 75 O MET A 5 -8.139 5.364 -3.484 1.00 54.25 O ATOM 76 CB MET A 5 -7.368 3.499 -6.033 1.00 14.42 C ATOM 77 CG MET A 5 -8.216 3.793 -7.260 1.00 61.51 C ATOM 78 SD MET A 5 -9.824 4.494 -6.843 1.00 23.34 S ATOM 79 CE MET A 5 -10.384 5.040 -8.454 1.00 23.30 C ATOM 0 H MET A 5 -4.997 4.196 -6.305 1.00 24.40 H new ATOM 0 HA MET A 5 -7.230 5.636 -5.841 1.00 61.25 H new ATOM 0 HB2 MET A 5 -6.549 2.838 -6.317 1.00 14.42 H new ATOM 0 HB3 MET A 5 -7.973 2.961 -5.303 1.00 14.42 H new ATOM 0 HG2 MET A 5 -7.680 4.485 -7.910 1.00 61.51 H new ATOM 0 HG3 MET A 5 -8.361 2.872 -7.825 1.00 61.51 H new ATOM 0 HE1 MET A 5 -11.369 5.497 -8.361 1.00 23.30 H new ATOM 0 HE2 MET A 5 -9.681 5.770 -8.855 1.00 23.30 H new ATOM 0 HE3 MET A 5 -10.443 4.185 -9.128 1.00 23.30 H new ATOM 89 N TRP A 6 -6.313 4.114 -3.085 1.00 4.02 N ATOM 90 CA TRP A 6 -6.535 4.053 -1.645 1.00 14.24 C ATOM 91 C TRP A 6 -7.000 5.403 -1.108 1.00 62.32 C ATOM 92 O TRP A 6 -8.174 5.583 -0.787 1.00 24.12 O ATOM 93 CB TRP A 6 -5.256 3.618 -0.928 1.00 10.42 C ATOM 94 CG TRP A 6 -5.356 2.258 -0.307 1.00 12.14 C ATOM 95 CD1 TRP A 6 -4.870 1.087 -0.815 1.00 12.34 C ATOM 96 CD2 TRP A 6 -5.983 1.928 0.938 1.00 50.43 C ATOM 97 NE1 TRP A 6 -5.157 0.049 0.039 1.00 52.50 N ATOM 98 CE2 TRP A 6 -5.838 0.539 1.122 1.00 55.33 C ATOM 99 CE3 TRP A 6 -6.650 2.671 1.915 1.00 14.32 C ATOM 100 CZ2 TRP A 6 -6.338 -0.119 2.242 1.00 12.22 C ATOM 101 CZ3 TRP A 6 -7.146 2.017 3.027 1.00 70.54 C ATOM 102 CH2 TRP A 6 -6.987 0.633 3.183 1.00 13.23 C ATOM 0 H TRP A 6 -5.482 3.616 -3.405 1.00 4.02 H new ATOM 0 HA TRP A 6 -7.317 3.318 -1.454 1.00 14.24 H new ATOM 0 HB2 TRP A 6 -4.429 3.625 -1.639 1.00 10.42 H new ATOM 0 HB3 TRP A 6 -5.017 4.346 -0.153 1.00 10.42 H new ATOM 0 HD1 TRP A 6 -4.338 0.991 -1.750 1.00 12.34 H new ATOM 0 HE1 TRP A 6 -4.904 -0.928 -0.110 1.00 52.50 H new ATOM 0 HE3 TRP A 6 -6.776 3.738 1.803 1.00 14.32 H new ATOM 0 HZ2 TRP A 6 -6.218 -1.185 2.364 1.00 12.22 H new ATOM 0 HZ3 TRP A 6 -7.664 2.581 3.788 1.00 70.54 H new ATOM 0 HH2 TRP A 6 -7.385 0.151 4.064 1.00 13.23 H new ATOM 113 N GLY A 7 -6.071 6.349 -1.014 1.00 43.21 N ATOM 114 CA GLY A 7 -6.405 7.671 -0.516 1.00 35.50 C ATOM 115 C GLY A 7 -6.667 8.662 -1.632 1.00 62.04 C ATOM 116 O GLY A 7 -7.035 9.808 -1.380 1.00 55.34 O ATOM 0 H GLY A 7 -5.093 6.224 -1.274 1.00 43.21 H new ATOM 0 HA2 GLY A 7 -7.287 7.604 0.121 1.00 35.50 H new ATOM 0 HA3 GLY A 7 -5.589 8.038 0.107 1.00 35.50 H new ATOM 120 N GLY A 8 -6.474 8.220 -2.872 1.00 3.24 N ATOM 121 CA GLY A 8 -6.694 9.090 -4.012 1.00 42.30 C ATOM 122 C GLY A 8 -5.618 8.944 -5.069 1.00 64.24 C ATOM 123 O GLY A 8 -4.581 9.604 -5.005 1.00 52.12 O ATOM 0 H GLY A 8 -6.169 7.275 -3.106 1.00 3.24 H new ATOM 0 HA2 GLY A 8 -7.665 8.867 -4.453 1.00 42.30 H new ATOM 0 HA3 GLY A 8 -6.728 10.126 -3.674 1.00 42.30 H new ATOM 127 N ALA A 9 -5.863 8.075 -6.044 1.00 63.35 N ATOM 128 CA ALA A 9 -4.907 7.844 -7.120 1.00 64.22 C ATOM 129 C ALA A 9 -4.432 9.161 -7.725 1.00 31.20 C ATOM 130 O ALA A 9 -5.240 10.024 -8.069 1.00 20.03 O ATOM 131 CB ALA A 9 -5.523 6.960 -8.194 1.00 34.42 C ATOM 0 H ALA A 9 -6.716 7.519 -6.111 1.00 63.35 H new ATOM 0 HA ALA A 9 -4.041 7.334 -6.699 1.00 64.22 H new ATOM 0 HB1 ALA A 9 -4.797 6.796 -8.991 1.00 34.42 H new ATOM 0 HB2 ALA A 9 -5.806 6.002 -7.758 1.00 34.42 H new ATOM 0 HB3 ALA A 9 -6.408 7.448 -8.603 1.00 34.42 H new ATOM 137 N TYR A 10 -3.118 9.309 -7.851 1.00 71.34 N ATOM 138 CA TYR A 10 -2.536 10.522 -8.412 1.00 11.40 C ATOM 139 C TYR A 10 -1.453 10.186 -9.432 1.00 42.22 C ATOM 140 O TYR A 10 -0.610 11.023 -9.759 1.00 14.44 O ATOM 141 CB TYR A 10 -1.951 11.394 -7.299 1.00 74.21 C ATOM 142 CG TYR A 10 -1.732 10.651 -6.001 1.00 22.04 C ATOM 143 CD1 TYR A 10 -1.211 9.363 -5.994 1.00 65.11 C ATOM 144 CD2 TYR A 10 -2.046 11.236 -4.780 1.00 53.45 C ATOM 145 CE1 TYR A 10 -1.009 8.680 -4.810 1.00 63.03 C ATOM 146 CE2 TYR A 10 -1.846 10.562 -3.592 1.00 34.42 C ATOM 147 CZ TYR A 10 -1.328 9.284 -3.612 1.00 23.31 C ATOM 148 OH TYR A 10 -1.129 8.608 -2.430 1.00 25.40 O ATOM 0 H TYR A 10 -2.436 8.604 -7.572 1.00 71.34 H new ATOM 0 HA TYR A 10 -3.328 11.073 -8.919 1.00 11.40 H new ATOM 0 HB2 TYR A 10 -1.001 11.809 -7.635 1.00 74.21 H new ATOM 0 HB3 TYR A 10 -2.620 12.235 -7.118 1.00 74.21 H new ATOM 0 HD1 TYR A 10 -0.960 8.887 -6.930 1.00 65.11 H new ATOM 0 HD2 TYR A 10 -2.454 12.236 -4.760 1.00 53.45 H new ATOM 0 HE1 TYR A 10 -0.604 7.679 -4.823 1.00 63.03 H new ATOM 0 HE2 TYR A 10 -2.094 11.033 -2.652 1.00 34.42 H new ATOM 0 HH TYR A 10 -1.791 7.890 -2.348 1.00 25.40 H new ATOM 158 N CYS A 11 -1.482 8.956 -9.932 1.00 60.03 N ATOM 159 CA CYS A 11 -0.503 8.507 -10.916 1.00 1.00 C ATOM 160 C CYS A 11 -1.193 7.871 -12.118 1.00 63.52 C ATOM 161 O CYS A 11 -1.658 8.567 -13.021 1.00 33.34 O ATOM 162 CB CYS A 11 0.467 7.509 -10.282 1.00 2.21 C ATOM 163 SG CYS A 11 1.741 8.272 -9.250 1.00 33.04 S ATOM 0 H CYS A 11 -2.173 8.252 -9.672 1.00 60.03 H new ATOM 0 HA CYS A 11 0.056 9.377 -11.260 1.00 1.00 H new ATOM 0 HB2 CYS A 11 -0.100 6.802 -9.677 1.00 2.21 H new ATOM 0 HB3 CYS A 11 0.950 6.936 -11.073 1.00 2.21 H new ATOM 0 HG CYS A 11 2.511 7.348 -8.757 1.00 33.04 H new ATOM 169 N PHE A 12 -1.253 6.543 -12.125 1.00 12.04 N ATOM 170 CA PHE A 12 -1.884 5.812 -13.217 1.00 64.25 C ATOM 171 C PHE A 12 -3.271 6.372 -13.518 1.00 3.10 C ATOM 172 O PHE A 12 -3.830 6.132 -14.589 1.00 34.15 O ATOM 173 CB PHE A 12 -1.986 4.325 -12.872 1.00 62.42 C ATOM 174 CG PHE A 12 -3.010 4.024 -11.816 1.00 21.45 C ATOM 175 CD1 PHE A 12 -3.097 4.804 -10.674 1.00 51.11 C ATOM 176 CD2 PHE A 12 -3.885 2.960 -11.964 1.00 32.45 C ATOM 177 CE1 PHE A 12 -4.039 4.530 -9.700 1.00 4.01 C ATOM 178 CE2 PHE A 12 -4.829 2.681 -10.993 1.00 41.11 C ATOM 179 CZ PHE A 12 -4.905 3.466 -9.859 1.00 41.43 C ATOM 0 H PHE A 12 -0.872 5.952 -11.386 1.00 12.04 H new ATOM 0 HA PHE A 12 -1.264 5.930 -14.105 1.00 64.25 H new ATOM 0 HB2 PHE A 12 -2.232 3.767 -13.775 1.00 62.42 H new ATOM 0 HB3 PHE A 12 -1.012 3.971 -12.534 1.00 62.42 H new ATOM 0 HD1 PHE A 12 -2.421 5.636 -10.543 1.00 51.11 H new ATOM 0 HD2 PHE A 12 -3.829 2.342 -12.848 1.00 32.45 H new ATOM 0 HE1 PHE A 12 -4.098 5.147 -8.816 1.00 4.01 H new ATOM 0 HE2 PHE A 12 -5.507 1.850 -11.121 1.00 41.11 H new ATOM 0 HZ PHE A 12 -5.640 3.248 -9.098 1.00 41.43 H new ATOM 189 N CYS A 13 -3.819 7.119 -12.566 1.00 72.12 N ATOM 190 CA CYS A 13 -5.142 7.713 -12.727 1.00 63.13 C ATOM 191 C CYS A 13 -5.036 9.211 -12.995 1.00 60.32 C ATOM 192 O CYS A 13 -5.992 9.839 -13.450 1.00 10.11 O ATOM 193 CB CYS A 13 -5.991 7.464 -11.480 1.00 3.32 C ATOM 194 SG CYS A 13 -6.700 5.804 -11.389 1.00 34.23 S ATOM 0 H CYS A 13 -3.368 7.328 -11.675 1.00 72.12 H new ATOM 0 HA CYS A 13 -5.623 7.242 -13.584 1.00 63.13 H new ATOM 0 HB2 CYS A 13 -5.377 7.634 -10.596 1.00 3.32 H new ATOM 0 HB3 CYS A 13 -6.799 8.195 -11.452 1.00 3.32 H new ATOM 0 HG CYS A 13 -5.918 5.036 -10.690 1.00 34.23 H new ATOM 200 N ASP A 14 -3.869 9.776 -12.709 1.00 3.51 N ATOM 201 CA ASP A 14 -3.638 11.201 -12.918 1.00 42.12 C ATOM 202 C ASP A 14 -2.432 11.429 -13.825 1.00 20.35 C ATOM 203 O ASP A 14 -2.523 12.134 -14.829 1.00 25.10 O ATOM 204 CB ASP A 14 -3.425 11.907 -11.578 1.00 42.23 C ATOM 205 CG ASP A 14 -4.621 12.744 -11.169 1.00 3.25 C ATOM 206 OD1 ASP A 14 -5.675 12.156 -10.851 1.00 73.13 O ATOM 207 OD2 ASP A 14 -4.502 13.988 -11.166 1.00 32.42 O ATOM 0 H ASP A 14 -3.068 9.270 -12.332 1.00 3.51 H new ATOM 0 HA ASP A 14 -4.519 11.619 -13.404 1.00 42.12 H new ATOM 0 HB2 ASP A 14 -3.224 11.163 -10.807 1.00 42.23 H new ATOM 0 HB3 ASP A 14 -2.544 12.545 -11.643 1.00 42.23 H new ATOM 212 N ALA A 15 -1.304 10.828 -13.462 1.00 24.43 N ATOM 213 CA ALA A 15 -0.080 10.964 -14.242 1.00 52.04 C ATOM 214 C ALA A 15 -0.378 10.942 -15.738 1.00 21.32 C ATOM 215 O ALA A 15 0.179 11.729 -16.502 1.00 11.10 O ATOM 216 CB ALA A 15 0.902 9.860 -13.881 1.00 62.32 C ATOM 0 H ALA A 15 -1.212 10.242 -12.632 1.00 24.43 H new ATOM 0 HA ALA A 15 0.370 11.927 -14.001 1.00 52.04 H new ATOM 0 HB1 ALA A 15 1.811 9.974 -14.471 1.00 62.32 H new ATOM 0 HB2 ALA A 15 1.147 9.924 -12.821 1.00 62.32 H new ATOM 0 HB3 ALA A 15 0.452 8.890 -14.092 1.00 62.32 H new ATOM 222 N GLU A 16 -1.258 10.034 -16.148 1.00 15.12 N ATOM 223 CA GLU A 16 -1.628 9.909 -17.553 1.00 1.41 C ATOM 224 C GLU A 16 -3.036 10.444 -17.795 1.00 14.53 C ATOM 225 O GLU A 16 -3.386 10.820 -18.913 1.00 64.50 O ATOM 226 CB GLU A 16 -1.542 8.448 -17.998 1.00 33.11 C ATOM 227 CG GLU A 16 -1.223 8.279 -19.474 1.00 23.23 C ATOM 228 CD GLU A 16 0.266 8.163 -19.739 1.00 12.32 C ATOM 229 OE1 GLU A 16 0.822 7.066 -19.526 1.00 22.43 O ATOM 230 OE2 GLU A 16 0.874 9.170 -20.159 1.00 22.44 O ATOM 0 H GLU A 16 -1.728 9.375 -15.528 1.00 15.12 H new ATOM 0 HA GLU A 16 -0.927 10.502 -18.141 1.00 1.41 H new ATOM 0 HB2 GLU A 16 -0.777 7.942 -17.409 1.00 33.11 H new ATOM 0 HB3 GLU A 16 -2.489 7.954 -17.781 1.00 33.11 H new ATOM 0 HG2 GLU A 16 -1.726 7.388 -19.851 1.00 23.23 H new ATOM 0 HG3 GLU A 16 -1.622 9.129 -20.028 1.00 23.23 H new ATOM 237 N ASN A 17 -3.841 10.476 -16.737 1.00 62.41 N ATOM 238 CA ASN A 17 -5.212 10.963 -16.834 1.00 1.31 C ATOM 239 C ASN A 17 -5.424 12.172 -15.928 1.00 14.23 C ATOM 240 O ASN A 17 -6.244 12.138 -15.009 1.00 71.02 O ATOM 241 CB ASN A 17 -6.197 9.854 -16.462 1.00 34.30 C ATOM 242 CG ASN A 17 -6.513 8.944 -17.634 1.00 14.41 C ATOM 243 OD1 ASN A 17 -5.663 8.698 -18.489 1.00 72.24 O ATOM 244 ND2 ASN A 17 -7.742 8.441 -17.678 1.00 5.33 N ATOM 0 H ASN A 17 -3.567 10.170 -15.803 1.00 62.41 H new ATOM 0 HA ASN A 17 -5.391 11.267 -17.865 1.00 1.31 H new ATOM 0 HB2 ASN A 17 -5.782 9.261 -15.647 1.00 34.30 H new ATOM 0 HB3 ASN A 17 -7.120 10.301 -16.093 1.00 34.30 H new ATOM 0 HD21 ASN A 17 -8.013 7.823 -18.443 1.00 5.33 H new ATOM 0 HD22 ASN A 17 -8.414 8.672 -16.947 1.00 5.33 H new ATOM 251 N THR A 18 -4.680 13.242 -16.193 1.00 34.23 N ATOM 252 CA THR A 18 -4.786 14.461 -15.402 1.00 13.41 C ATOM 253 C THR A 18 -6.208 15.010 -15.425 1.00 34.11 C ATOM 254 O THR A 18 -6.729 15.457 -14.403 1.00 2.44 O ATOM 255 CB THR A 18 -3.821 15.548 -15.913 1.00 21.43 C ATOM 256 OG1 THR A 18 -3.483 15.298 -17.282 1.00 12.53 O ATOM 257 CG2 THR A 18 -2.554 15.585 -15.071 1.00 72.22 C ATOM 0 H THR A 18 -3.998 13.288 -16.950 1.00 34.23 H new ATOM 0 HA THR A 18 -4.517 14.198 -14.379 1.00 13.41 H new ATOM 0 HB THR A 18 -4.320 16.514 -15.833 1.00 21.43 H new ATOM 0 HG1 THR A 18 -2.871 15.994 -17.600 1.00 12.53 H new ATOM 0 HG21 THR A 18 -1.888 16.360 -15.450 1.00 72.22 H new ATOM 0 HG22 THR A 18 -2.812 15.804 -14.035 1.00 72.22 H new ATOM 0 HG23 THR A 18 -2.054 14.618 -15.124 1.00 72.22 H new TER 265 THR A 18