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+ 148:sc= 0.00169 (180deg=-0.0531) USER MOD Single : A 2 TYR OH : rot -124:sc= 1.22 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -89:sc= 0.309 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.385 USER MOD Single : A 13 CYS SG : rot 85:sc= 1.91 USER MOD Single : A 17 ASN : amide:sc= -0.348 X(o=-0.35,f=0) USER MOD Single : A 18 THR OG1 : rot -35:sc= 0.873 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.827 -1.622 -2.059 1.00 1.12 N ATOM 2 CA VAL A 1 1.916 -0.616 -1.527 1.00 14.03 C ATOM 3 C VAL A 1 1.143 0.073 -2.646 1.00 60.31 C ATOM 4 O VAL A 1 1.713 0.437 -3.675 1.00 31.01 O ATOM 5 CB VAL A 1 2.670 0.449 -0.708 1.00 63.53 C ATOM 6 CG1 VAL A 1 3.515 1.324 -1.621 1.00 41.22 C ATOM 7 CG2 VAL A 1 1.694 1.291 0.098 1.00 13.12 C ATOM 0 H1 VAL A 1 3.669 -1.684 -1.452 1.00 1.12 H new ATOM 0 H2 VAL A 1 2.349 -2.545 -2.083 1.00 1.12 H new ATOM 0 H3 VAL A 1 3.114 -1.356 -3.022 1.00 1.12 H new ATOM 0 HA VAL A 1 1.217 -1.138 -0.874 1.00 14.03 H new ATOM 0 HB VAL A 1 3.337 -0.058 -0.011 1.00 63.53 H new ATOM 0 HG11 VAL A 1 4.040 2.071 -1.025 1.00 41.22 H new ATOM 0 HG12 VAL A 1 4.240 0.705 -2.149 1.00 41.22 H new ATOM 0 HG13 VAL A 1 2.871 1.824 -2.344 1.00 41.22 H new ATOM 0 HG21 VAL A 1 2.244 2.038 0.670 1.00 13.12 H new ATOM 0 HG22 VAL A 1 1.000 1.791 -0.578 1.00 13.12 H new ATOM 0 HG23 VAL A 1 1.137 0.649 0.780 1.00 13.12 H new ATOM 17 N TYR A 2 -0.157 0.249 -2.439 1.00 31.44 N ATOM 18 CA TYR A 2 -1.009 0.892 -3.431 1.00 53.33 C ATOM 19 C TYR A 2 -1.667 2.143 -2.856 1.00 33.42 C ATOM 20 O TYR A 2 -2.884 2.211 -2.683 1.00 13.43 O ATOM 21 CB TYR A 2 -2.082 -0.082 -3.922 1.00 44.12 C ATOM 22 CG TYR A 2 -2.554 0.198 -5.331 1.00 34.31 C ATOM 23 CD1 TYR A 2 -1.861 -0.297 -6.429 1.00 13.13 C ATOM 24 CD2 TYR A 2 -3.695 0.956 -5.564 1.00 13.01 C ATOM 25 CE1 TYR A 2 -2.289 -0.043 -7.717 1.00 74.13 C ATOM 26 CE2 TYR A 2 -4.132 1.214 -6.849 1.00 64.41 C ATOM 27 CZ TYR A 2 -3.425 0.712 -7.922 1.00 51.34 C ATOM 28 OH TYR A 2 -3.856 0.966 -9.205 1.00 4.15 O ATOM 0 H TYR A 2 -0.644 -0.045 -1.592 1.00 31.44 H new ATOM 0 HA TYR A 2 -0.383 1.187 -4.273 1.00 53.33 H new ATOM 0 HB2 TYR A 2 -1.688 -1.097 -3.875 1.00 44.12 H new ATOM 0 HB3 TYR A 2 -2.936 -0.039 -3.246 1.00 44.12 H new ATOM 0 HD1 TYR A 2 -0.972 -0.891 -6.272 1.00 13.13 H new ATOM 0 HD2 TYR A 2 -4.250 1.350 -4.726 1.00 13.01 H new ATOM 0 HE1 TYR A 2 -1.737 -0.433 -8.559 1.00 74.13 H new ATOM 0 HE2 TYR A 2 -5.021 1.805 -7.012 1.00 64.41 H new ATOM 0 HH TYR A 2 -3.933 1.934 -9.339 1.00 4.15 H new ATOM 38 N PRO A 3 -0.844 3.157 -2.552 1.00 62.13 N ATOM 39 CA PRO A 3 -1.322 4.425 -1.993 1.00 30.31 C ATOM 40 C PRO A 3 -2.115 5.243 -3.006 1.00 72.22 C ATOM 41 O PRO A 3 -2.522 6.371 -2.726 1.00 62.24 O ATOM 42 CB PRO A 3 -0.031 5.153 -1.611 1.00 11.14 C ATOM 43 CG PRO A 3 1.008 4.579 -2.511 1.00 3.45 C ATOM 44 CD PRO A 3 0.618 3.144 -2.732 1.00 53.45 C ATOM 0 HA PRO A 3 -2.004 4.270 -1.157 1.00 30.31 H new ATOM 0 HB2 PRO A 3 -0.127 6.229 -1.753 1.00 11.14 H new ATOM 0 HB3 PRO A 3 0.220 4.991 -0.563 1.00 11.14 H new ATOM 0 HG2 PRO A 3 1.049 5.122 -3.455 1.00 3.45 H new ATOM 0 HG3 PRO A 3 1.998 4.649 -2.059 1.00 3.45 H new ATOM 0 HD2 PRO A 3 0.897 2.800 -3.728 1.00 53.45 H new ATOM 0 HD3 PRO A 3 1.105 2.480 -2.018 1.00 53.45 H new ATOM 52 N PHE A 4 -2.332 4.668 -4.184 1.00 75.52 N ATOM 53 CA PHE A 4 -3.077 5.344 -5.240 1.00 11.22 C ATOM 54 C PHE A 4 -4.560 5.428 -4.891 1.00 52.10 C ATOM 55 O PHE A 4 -4.951 6.131 -3.959 1.00 63.13 O ATOM 56 CB PHE A 4 -2.895 4.612 -6.571 1.00 53.20 C ATOM 57 CG PHE A 4 -1.459 4.330 -6.909 1.00 12.22 C ATOM 58 CD1 PHE A 4 -0.811 3.228 -6.374 1.00 13.53 C ATOM 59 CD2 PHE A 4 -0.757 5.166 -7.762 1.00 13.51 C ATOM 60 CE1 PHE A 4 0.510 2.967 -6.682 1.00 43.33 C ATOM 61 CE2 PHE A 4 0.564 4.910 -8.075 1.00 5.15 C ATOM 62 CZ PHE A 4 1.199 3.808 -7.535 1.00 13.43 C ATOM 0 H PHE A 4 -2.002 3.735 -4.432 1.00 75.52 H new ATOM 0 HA PHE A 4 -2.686 6.357 -5.335 1.00 11.22 H new ATOM 0 HB2 PHE A 4 -3.443 3.671 -6.537 1.00 53.20 H new ATOM 0 HB3 PHE A 4 -3.337 5.209 -7.368 1.00 53.20 H new ATOM 0 HD1 PHE A 4 -1.345 2.566 -5.709 1.00 13.53 H new ATOM 0 HD2 PHE A 4 -1.248 6.028 -8.188 1.00 13.51 H new ATOM 0 HE1 PHE A 4 1.004 2.106 -6.256 1.00 43.33 H new ATOM 0 HE2 PHE A 4 1.100 5.570 -8.741 1.00 5.15 H new ATOM 0 HZ PHE A 4 2.231 3.604 -7.779 1.00 13.43 H new ATOM 72 N MET A 5 -5.381 4.706 -5.647 1.00 14.52 N ATOM 73 CA MET A 5 -6.822 4.699 -5.418 1.00 24.44 C ATOM 74 C MET A 5 -7.134 4.691 -3.925 1.00 35.53 C ATOM 75 O MET A 5 -8.090 5.325 -3.478 1.00 51.22 O ATOM 76 CB MET A 5 -7.460 3.482 -6.091 1.00 10.20 C ATOM 77 CG MET A 5 -8.320 3.835 -7.294 1.00 1.12 C ATOM 78 SD MET A 5 -10.015 3.243 -7.133 1.00 54.12 S ATOM 79 CE MET A 5 -10.902 4.792 -6.983 1.00 10.21 C ATOM 0 H MET A 5 -5.074 4.119 -6.422 1.00 14.52 H new ATOM 0 HA MET A 5 -7.240 5.607 -5.854 1.00 24.44 H new ATOM 0 HB2 MET A 5 -6.673 2.797 -6.406 1.00 10.20 H new ATOM 0 HB3 MET A 5 -8.071 2.952 -5.361 1.00 10.20 H new ATOM 0 HG2 MET A 5 -8.328 4.917 -7.425 1.00 1.12 H new ATOM 0 HG3 MET A 5 -7.874 3.408 -8.192 1.00 1.12 H new ATOM 0 HE1 MET A 5 -11.968 4.592 -6.876 1.00 10.21 H new ATOM 0 HE2 MET A 5 -10.544 5.333 -6.107 1.00 10.21 H new ATOM 0 HE3 MET A 5 -10.734 5.395 -7.875 1.00 10.21 H new ATOM 89 N TRP A 6 -6.324 3.969 -3.159 1.00 72.32 N ATOM 90 CA TRP A 6 -6.516 3.878 -1.716 1.00 42.41 C ATOM 91 C TRP A 6 -6.912 5.231 -1.134 1.00 34.41 C ATOM 92 O TRP A 6 -8.070 5.449 -0.780 1.00 52.33 O ATOM 93 CB TRP A 6 -5.239 3.374 -1.042 1.00 21.30 C ATOM 94 CG TRP A 6 -5.379 2.001 -0.457 1.00 64.24 C ATOM 95 CD1 TRP A 6 -4.955 0.827 -1.012 1.00 21.20 C ATOM 96 CD2 TRP A 6 -5.985 1.660 0.794 1.00 72.22 C ATOM 97 NE1 TRP A 6 -5.262 -0.223 -0.181 1.00 22.42 N ATOM 98 CE2 TRP A 6 -5.893 0.261 0.934 1.00 53.11 C ATOM 99 CE3 TRP A 6 -6.595 2.400 1.810 1.00 32.33 C ATOM 100 CZ2 TRP A 6 -6.390 -0.409 2.049 1.00 62.23 C ATOM 101 CZ3 TRP A 6 -7.088 1.733 2.916 1.00 62.12 C ATOM 102 CH2 TRP A 6 -6.982 0.340 3.029 1.00 52.25 C ATOM 0 H TRP A 6 -5.528 3.438 -3.513 1.00 72.32 H new ATOM 0 HA TRP A 6 -7.323 3.170 -1.525 1.00 42.41 H new ATOM 0 HB2 TRP A 6 -4.429 3.370 -1.771 1.00 21.30 H new ATOM 0 HB3 TRP A 6 -4.954 4.070 -0.253 1.00 21.30 H new ATOM 0 HD1 TRP A 6 -4.453 0.737 -1.964 1.00 21.20 H new ATOM 0 HE1 TRP A 6 -5.054 -1.204 -0.365 1.00 22.42 H new ATOM 0 HE3 TRP A 6 -6.680 3.474 1.733 1.00 32.33 H new ATOM 0 HZ2 TRP A 6 -6.311 -1.482 2.137 1.00 62.23 H new ATOM 0 HZ3 TRP A 6 -7.563 2.295 3.707 1.00 62.12 H new ATOM 0 HH2 TRP A 6 -7.375 -0.152 3.907 1.00 52.25 H new ATOM 113 N GLY A 7 -5.943 6.136 -1.037 1.00 73.03 N ATOM 114 CA GLY A 7 -6.212 7.456 -0.497 1.00 74.23 C ATOM 115 C GLY A 7 -6.456 8.487 -1.581 1.00 54.01 C ATOM 116 O GLY A 7 -6.770 9.641 -1.291 1.00 24.22 O ATOM 0 H GLY A 7 -4.977 5.979 -1.323 1.00 73.03 H new ATOM 0 HA2 GLY A 7 -7.083 7.407 0.156 1.00 74.23 H new ATOM 0 HA3 GLY A 7 -5.369 7.772 0.118 1.00 74.23 H new ATOM 120 N GLY A 8 -6.311 8.071 -2.836 1.00 31.14 N ATOM 121 CA GLY A 8 -6.520 8.980 -3.948 1.00 22.34 C ATOM 122 C GLY A 8 -5.472 8.820 -5.031 1.00 53.04 C ATOM 123 O GLY A 8 -4.412 9.441 -4.975 1.00 44.52 O ATOM 0 H GLY A 8 -6.053 7.121 -3.102 1.00 31.14 H new ATOM 0 HA2 GLY A 8 -7.508 8.807 -4.374 1.00 22.34 H new ATOM 0 HA3 GLY A 8 -6.506 10.007 -3.582 1.00 22.34 H new ATOM 127 N ALA A 9 -5.769 7.983 -6.020 1.00 51.34 N ATOM 128 CA ALA A 9 -4.845 7.744 -7.122 1.00 1.01 C ATOM 129 C ALA A 9 -4.343 9.057 -7.713 1.00 12.33 C ATOM 130 O ALA A 9 -5.131 9.951 -8.021 1.00 52.55 O ATOM 131 CB ALA A 9 -5.513 6.900 -8.197 1.00 41.34 C ATOM 0 H ALA A 9 -6.642 7.459 -6.080 1.00 51.34 H new ATOM 0 HA ALA A 9 -3.985 7.200 -6.731 1.00 1.01 H new ATOM 0 HB1 ALA A 9 -4.812 6.729 -9.014 1.00 41.34 H new ATOM 0 HB2 ALA A 9 -5.815 5.943 -7.772 1.00 41.34 H new ATOM 0 HB3 ALA A 9 -6.391 7.422 -8.576 1.00 41.34 H new ATOM 137 N TYR A 10 -3.028 9.167 -7.867 1.00 14.14 N ATOM 138 CA TYR A 10 -2.421 10.373 -8.418 1.00 35.14 C ATOM 139 C TYR A 10 -1.379 10.024 -9.476 1.00 34.43 C ATOM 140 O TYR A 10 -0.518 10.839 -9.807 1.00 65.30 O ATOM 141 CB TYR A 10 -1.776 11.199 -7.304 1.00 13.14 C ATOM 142 CG TYR A 10 -1.498 10.407 -6.046 1.00 42.21 C ATOM 143 CD1 TYR A 10 -1.015 9.106 -6.114 1.00 34.21 C ATOM 144 CD2 TYR A 10 -1.718 10.960 -4.790 1.00 61.54 C ATOM 145 CE1 TYR A 10 -0.760 8.378 -4.968 1.00 11.13 C ATOM 146 CE2 TYR A 10 -1.464 10.240 -3.639 1.00 70.20 C ATOM 147 CZ TYR A 10 -0.985 8.950 -3.733 1.00 35.43 C ATOM 148 OH TYR A 10 -0.733 8.229 -2.588 1.00 63.21 O ATOM 0 H TYR A 10 -2.362 8.436 -7.618 1.00 14.14 H new ATOM 0 HA TYR A 10 -3.208 10.962 -8.889 1.00 35.14 H new ATOM 0 HB2 TYR A 10 -0.841 11.621 -7.671 1.00 13.14 H new ATOM 0 HB3 TYR A 10 -2.429 12.036 -7.059 1.00 13.14 H new ATOM 0 HD1 TYR A 10 -0.836 8.656 -7.079 1.00 34.21 H new ATOM 0 HD2 TYR A 10 -2.094 11.970 -4.713 1.00 61.54 H new ATOM 0 HE1 TYR A 10 -0.387 7.367 -5.039 1.00 11.13 H new ATOM 0 HE2 TYR A 10 -1.640 10.685 -2.671 1.00 70.20 H new ATOM 0 HH TYR A 10 -1.534 7.723 -2.337 1.00 63.21 H new ATOM 158 N CYS A 11 -1.466 8.807 -10.002 1.00 43.34 N ATOM 159 CA CYS A 11 -0.531 8.348 -11.024 1.00 3.15 C ATOM 160 C CYS A 11 -1.276 7.772 -12.223 1.00 63.22 C ATOM 161 O CYS A 11 -1.741 8.510 -13.092 1.00 3.12 O ATOM 162 CB CYS A 11 0.416 7.297 -10.442 1.00 74.33 C ATOM 163 SG CYS A 11 1.744 7.981 -9.425 1.00 2.32 S ATOM 0 H CYS A 11 -2.173 8.121 -9.738 1.00 43.34 H new ATOM 0 HA CYS A 11 0.052 9.205 -11.360 1.00 3.15 H new ATOM 0 HB2 CYS A 11 -0.163 6.596 -9.841 1.00 74.33 H new ATOM 0 HB3 CYS A 11 0.856 6.728 -11.260 1.00 74.33 H new ATOM 0 HG CYS A 11 2.489 7.015 -8.977 1.00 2.32 H new ATOM 169 N PHE A 12 -1.384 6.448 -12.265 1.00 72.05 N ATOM 170 CA PHE A 12 -2.070 5.772 -13.360 1.00 73.22 C ATOM 171 C PHE A 12 -3.443 6.391 -13.607 1.00 32.45 C ATOM 172 O PHE A 12 -4.038 6.205 -14.669 1.00 42.41 O ATOM 173 CB PHE A 12 -2.218 4.280 -13.053 1.00 54.15 C ATOM 174 CG PHE A 12 -3.225 3.986 -11.978 1.00 51.32 C ATOM 175 CD1 PHE A 12 -3.248 4.731 -10.810 1.00 52.11 C ATOM 176 CD2 PHE A 12 -4.148 2.965 -12.135 1.00 60.23 C ATOM 177 CE1 PHE A 12 -4.174 4.464 -9.819 1.00 25.42 C ATOM 178 CE2 PHE A 12 -5.076 2.693 -11.148 1.00 22.03 C ATOM 179 CZ PHE A 12 -5.088 3.442 -9.988 1.00 2.45 C ATOM 0 H PHE A 12 -1.006 5.822 -11.554 1.00 72.05 H new ATOM 0 HA PHE A 12 -1.470 5.893 -14.262 1.00 73.22 H new ATOM 0 HB2 PHE A 12 -2.508 3.757 -13.964 1.00 54.15 H new ATOM 0 HB3 PHE A 12 -1.249 3.882 -12.751 1.00 54.15 H new ATOM 0 HD1 PHE A 12 -2.534 5.530 -10.672 1.00 52.11 H new ATOM 0 HD2 PHE A 12 -4.142 2.375 -13.039 1.00 60.23 H new ATOM 0 HE1 PHE A 12 -4.183 5.053 -8.914 1.00 25.42 H new ATOM 0 HE2 PHE A 12 -5.791 1.895 -11.284 1.00 22.03 H new ATOM 0 HZ PHE A 12 -5.811 3.229 -9.214 1.00 2.45 H new ATOM 189 N CYS A 13 -3.940 7.125 -12.618 1.00 12.04 N ATOM 190 CA CYS A 13 -5.244 7.771 -12.725 1.00 63.42 C ATOM 191 C CYS A 13 -5.090 9.270 -12.959 1.00 13.04 C ATOM 192 O CYS A 13 -6.034 9.944 -13.371 1.00 53.01 O ATOM 193 CB CYS A 13 -6.066 7.521 -11.460 1.00 62.40 C ATOM 194 SG CYS A 13 -6.840 5.888 -11.393 1.00 52.15 S ATOM 0 H CYS A 13 -3.460 7.288 -11.733 1.00 12.04 H new ATOM 0 HA CYS A 13 -5.767 7.340 -13.579 1.00 63.42 H new ATOM 0 HB2 CYS A 13 -5.420 7.641 -10.590 1.00 62.40 H new ATOM 0 HB3 CYS A 13 -6.843 8.283 -11.388 1.00 62.40 H new ATOM 0 HG CYS A 13 -5.994 5.026 -10.912 1.00 52.15 H new ATOM 200 N ASP A 14 -3.896 9.786 -12.690 1.00 62.24 N ATOM 201 CA ASP A 14 -3.618 11.206 -12.870 1.00 54.15 C ATOM 202 C ASP A 14 -2.429 11.414 -13.804 1.00 34.55 C ATOM 203 O ASP A 14 -2.521 12.146 -14.788 1.00 2.31 O ATOM 204 CB ASP A 14 -3.344 11.869 -11.520 1.00 13.42 C ATOM 205 CG ASP A 14 -4.496 12.741 -11.058 1.00 70.34 C ATOM 206 OD1 ASP A 14 -5.502 12.184 -10.570 1.00 44.50 O ATOM 207 OD2 ASP A 14 -4.392 13.979 -11.186 1.00 72.25 O ATOM 0 H ASP A 14 -3.105 9.242 -12.346 1.00 62.24 H new ATOM 0 HA ASP A 14 -4.496 11.668 -13.321 1.00 54.15 H new ATOM 0 HB2 ASP A 14 -3.153 11.099 -10.773 1.00 13.42 H new ATOM 0 HB3 ASP A 14 -2.440 12.474 -11.593 1.00 13.42 H new ATOM 212 N ALA A 15 -1.314 10.764 -13.486 1.00 73.11 N ATOM 213 CA ALA A 15 -0.108 10.876 -14.296 1.00 42.42 C ATOM 214 C ALA A 15 -0.445 10.904 -15.783 1.00 34.50 C ATOM 215 O ALA A 15 0.111 11.698 -16.540 1.00 51.11 O ATOM 216 CB ALA A 15 0.843 9.728 -13.990 1.00 14.44 C ATOM 0 H ALA A 15 -1.221 10.155 -12.673 1.00 73.11 H new ATOM 0 HA ALA A 15 0.382 11.816 -14.044 1.00 42.42 H new ATOM 0 HB1 ALA A 15 1.739 9.825 -14.603 1.00 14.44 H new ATOM 0 HB2 ALA A 15 1.119 9.755 -12.936 1.00 14.44 H new ATOM 0 HB3 ALA A 15 0.353 8.780 -14.212 1.00 14.44 H new ATOM 222 N GLU A 16 -1.359 10.030 -16.194 1.00 34.13 N ATOM 223 CA GLU A 16 -1.769 9.954 -17.591 1.00 41.01 C ATOM 224 C GLU A 16 -3.165 10.539 -17.781 1.00 74.04 C ATOM 225 O GLU A 16 -3.532 10.954 -18.880 1.00 64.21 O ATOM 226 CB GLU A 16 -1.742 8.503 -18.076 1.00 24.14 C ATOM 227 CG GLU A 16 -1.466 8.363 -19.563 1.00 61.13 C ATOM 228 CD GLU A 16 -0.071 7.842 -19.852 1.00 35.22 C ATOM 229 OE1 GLU A 16 0.303 6.798 -19.279 1.00 33.45 O ATOM 230 OE2 GLU A 16 0.646 8.479 -20.652 1.00 14.04 O ATOM 0 H GLU A 16 -1.829 9.365 -15.580 1.00 34.13 H new ATOM 0 HA GLU A 16 -1.065 10.540 -18.182 1.00 41.01 H new ATOM 0 HB2 GLU A 16 -0.979 7.957 -17.521 1.00 24.14 H new ATOM 0 HB3 GLU A 16 -2.699 8.034 -17.847 1.00 24.14 H new ATOM 0 HG2 GLU A 16 -2.200 7.688 -20.003 1.00 61.13 H new ATOM 0 HG3 GLU A 16 -1.595 9.332 -20.045 1.00 61.13 H new ATOM 237 N ASN A 17 -3.941 10.568 -16.702 1.00 64.31 N ATOM 238 CA ASN A 17 -5.297 11.100 -16.750 1.00 14.44 C ATOM 239 C ASN A 17 -5.451 12.283 -15.798 1.00 41.44 C ATOM 240 O ASN A 17 -6.230 12.232 -14.846 1.00 2.12 O ATOM 241 CB ASN A 17 -6.309 10.009 -16.392 1.00 3.41 C ATOM 242 CG ASN A 17 -6.667 9.140 -17.582 1.00 0.40 C ATOM 243 OD1 ASN A 17 -7.823 9.091 -18.003 1.00 44.44 O ATOM 244 ND2 ASN A 17 -5.674 8.449 -18.130 1.00 12.13 N ATOM 0 H ASN A 17 -3.653 10.229 -15.784 1.00 64.31 H new ATOM 0 HA ASN A 17 -5.489 11.445 -17.766 1.00 14.44 H new ATOM 0 HB2 ASN A 17 -5.900 9.383 -15.599 1.00 3.41 H new ATOM 0 HB3 ASN A 17 -7.214 10.472 -15.998 1.00 3.41 H new ATOM 0 HD21 ASN A 17 -5.854 7.847 -18.933 1.00 12.13 H new ATOM 0 HD22 ASN A 17 -4.731 8.520 -17.748 1.00 12.13 H new ATOM 251 N THR A 18 -4.703 13.350 -16.064 1.00 22.05 N ATOM 252 CA THR A 18 -4.755 14.546 -15.232 1.00 63.30 C ATOM 253 C THR A 18 -6.069 15.293 -15.425 1.00 50.35 C ATOM 254 O THR A 18 -6.267 15.971 -16.434 1.00 40.13 O ATOM 255 CB THR A 18 -3.585 15.498 -15.544 1.00 1.02 C ATOM 256 OG1 THR A 18 -2.427 14.745 -15.920 1.00 23.53 O ATOM 257 CG2 THR A 18 -3.261 16.369 -14.340 1.00 5.24 C ATOM 0 H THR A 18 -4.054 13.410 -16.849 1.00 22.05 H new ATOM 0 HA THR A 18 -4.678 14.215 -14.196 1.00 63.30 H new ATOM 0 HB THR A 18 -3.881 16.144 -16.371 1.00 1.02 H new ATOM 0 HG1 THR A 18 -2.400 13.909 -15.409 1.00 23.53 H new ATOM 0 HG21 THR A 18 -2.432 17.033 -14.584 1.00 5.24 H new ATOM 0 HG22 THR A 18 -4.136 16.963 -14.075 1.00 5.24 H new ATOM 0 HG23 THR A 18 -2.983 15.736 -13.497 1.00 5.24 H new TER 265 THR A 18