USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=7 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+ 179:sc= -0.393 (180deg=-0.416) USER MOD Single : A 2 TYR OH : rot -116:sc= 1.31 USER MOD Single : A 5 MET CE :methyl -177:sc= 0 (180deg=-0.0191) USER MOD Single : A 10 TYR OH : rot -77:sc= 0.392 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.408 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD Single : A 17 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.434 0.086 0.044 1.00 55.30 N ATOM 2 CA VAL A 1 2.220 0.177 -1.181 1.00 14.24 C ATOM 3 C VAL A 1 1.389 0.744 -2.326 1.00 75.54 C ATOM 4 O VAL A 1 1.926 1.133 -3.364 1.00 33.24 O ATOM 5 CB VAL A 1 2.775 -1.199 -1.595 1.00 13.53 C ATOM 6 CG1 VAL A 1 1.639 -2.159 -1.913 1.00 40.13 C ATOM 7 CG2 VAL A 1 3.714 -1.058 -2.783 1.00 1.21 C ATOM 0 H1 VAL A 1 2.019 -0.319 0.803 1.00 55.30 H new ATOM 0 H2 VAL A 1 1.114 1.036 0.323 1.00 55.30 H new ATOM 0 H3 VAL A 1 0.607 -0.524 -0.118 1.00 55.30 H new ATOM 0 HA VAL A 1 3.053 0.849 -0.974 1.00 14.24 H new ATOM 0 HB VAL A 1 3.342 -1.610 -0.760 1.00 13.53 H new ATOM 0 HG11 VAL A 1 2.050 -3.126 -2.203 1.00 40.13 H new ATOM 0 HG12 VAL A 1 1.009 -2.282 -1.032 1.00 40.13 H new ATOM 0 HG13 VAL A 1 1.042 -1.758 -2.732 1.00 40.13 H new ATOM 0 HG21 VAL A 1 4.097 -2.039 -3.062 1.00 1.21 H new ATOM 0 HG22 VAL A 1 3.173 -0.626 -3.625 1.00 1.21 H new ATOM 0 HG23 VAL A 1 4.546 -0.407 -2.514 1.00 1.21 H new ATOM 17 N TYR A 2 0.075 0.787 -2.132 1.00 22.01 N ATOM 18 CA TYR A 2 -0.831 1.304 -3.150 1.00 15.11 C ATOM 19 C TYR A 2 -1.626 2.493 -2.618 1.00 74.23 C ATOM 20 O TYR A 2 -2.852 2.455 -2.512 1.00 14.20 O ATOM 21 CB TYR A 2 -1.787 0.205 -3.617 1.00 53.23 C ATOM 22 CG TYR A 2 -2.316 0.418 -5.018 1.00 30.12 C ATOM 23 CD1 TYR A 2 -1.626 -0.064 -6.123 1.00 30.40 C ATOM 24 CD2 TYR A 2 -3.507 1.101 -5.236 1.00 24.55 C ATOM 25 CE1 TYR A 2 -2.105 0.128 -7.404 1.00 51.42 C ATOM 26 CE2 TYR A 2 -3.994 1.297 -6.513 1.00 71.32 C ATOM 27 CZ TYR A 2 -3.290 0.809 -7.594 1.00 45.32 C ATOM 28 OH TYR A 2 -3.771 1.002 -8.869 1.00 1.12 O ATOM 0 H TYR A 2 -0.386 0.470 -1.279 1.00 22.01 H new ATOM 0 HA TYR A 2 -0.232 1.640 -3.997 1.00 15.11 H new ATOM 0 HB2 TYR A 2 -1.273 -0.755 -3.574 1.00 53.23 H new ATOM 0 HB3 TYR A 2 -2.627 0.148 -2.925 1.00 53.23 H new ATOM 0 HD1 TYR A 2 -0.699 -0.598 -5.978 1.00 30.40 H new ATOM 0 HD2 TYR A 2 -4.061 1.485 -4.392 1.00 24.55 H new ATOM 0 HE1 TYR A 2 -1.555 -0.253 -8.252 1.00 51.42 H new ATOM 0 HE2 TYR A 2 -4.921 1.830 -6.665 1.00 71.32 H new ATOM 0 HH TYR A 2 -3.792 1.961 -9.069 1.00 1.12 H new ATOM 38 N PRO A 3 -0.912 3.575 -2.276 1.00 52.43 N ATOM 39 CA PRO A 3 -1.529 4.797 -1.751 1.00 41.21 C ATOM 40 C PRO A 3 -2.334 5.542 -2.811 1.00 22.14 C ATOM 41 O PRO A 3 -2.869 6.620 -2.554 1.00 12.44 O ATOM 42 CB PRO A 3 -0.329 5.636 -1.303 1.00 73.13 C ATOM 43 CG PRO A 3 0.804 5.154 -2.142 1.00 52.31 C ATOM 44 CD PRO A 3 0.552 3.690 -2.377 1.00 4.43 C ATOM 0 HA PRO A 3 -2.240 4.584 -0.952 1.00 41.21 H new ATOM 0 HB2 PRO A 3 -0.510 6.700 -1.456 1.00 73.13 H new ATOM 0 HB3 PRO A 3 -0.123 5.497 -0.242 1.00 73.13 H new ATOM 0 HG2 PRO A 3 0.850 5.698 -3.085 1.00 52.31 H new ATOM 0 HG3 PRO A 3 1.757 5.310 -1.637 1.00 52.31 H new ATOM 0 HD2 PRO A 3 0.913 3.372 -3.355 1.00 4.43 H new ATOM 0 HD3 PRO A 3 1.056 3.071 -1.634 1.00 4.43 H new ATOM 52 N PHE A 4 -2.416 4.960 -4.002 1.00 62.24 N ATOM 53 CA PHE A 4 -3.156 5.569 -5.102 1.00 5.14 C ATOM 54 C PHE A 4 -4.651 5.602 -4.799 1.00 23.22 C ATOM 55 O PHE A 4 -5.100 6.334 -3.918 1.00 54.20 O ATOM 56 CB PHE A 4 -2.904 4.802 -6.401 1.00 65.22 C ATOM 57 CG PHE A 4 -1.448 4.565 -6.685 1.00 23.02 C ATOM 58 CD1 PHE A 4 -0.782 3.494 -6.110 1.00 43.43 C ATOM 59 CD2 PHE A 4 -0.745 5.413 -7.526 1.00 74.53 C ATOM 60 CE1 PHE A 4 0.558 3.275 -6.369 1.00 61.21 C ATOM 61 CE2 PHE A 4 0.594 5.198 -7.789 1.00 65.32 C ATOM 62 CZ PHE A 4 1.247 4.127 -7.210 1.00 73.35 C ATOM 0 H PHE A 4 -1.979 4.067 -4.231 1.00 62.24 H new ATOM 0 HA PHE A 4 -2.804 6.594 -5.220 1.00 5.14 H new ATOM 0 HB2 PHE A 4 -3.417 3.842 -6.352 1.00 65.22 H new ATOM 0 HB3 PHE A 4 -3.342 5.356 -7.231 1.00 65.22 H new ATOM 0 HD1 PHE A 4 -1.316 2.824 -5.453 1.00 43.43 H new ATOM 0 HD2 PHE A 4 -1.250 6.252 -7.981 1.00 74.53 H new ATOM 0 HE1 PHE A 4 1.066 2.438 -5.914 1.00 61.21 H new ATOM 0 HE2 PHE A 4 1.130 5.866 -8.447 1.00 65.32 H new ATOM 0 HZ PHE A 4 2.294 3.956 -7.414 1.00 73.35 H new ATOM 72 N MET A 5 -5.415 4.803 -5.536 1.00 52.02 N ATOM 73 CA MET A 5 -6.860 4.740 -5.347 1.00 22.34 C ATOM 74 C MET A 5 -7.215 4.755 -3.863 1.00 44.41 C ATOM 75 O MET A 5 -8.219 5.344 -3.462 1.00 23.20 O ATOM 76 CB MET A 5 -7.428 3.481 -6.005 1.00 45.14 C ATOM 77 CG MET A 5 -8.272 3.768 -7.237 1.00 22.35 C ATOM 78 SD MET A 5 -9.498 2.484 -7.552 1.00 62.22 S ATOM 79 CE MET A 5 -8.438 1.083 -7.902 1.00 74.33 C ATOM 0 H MET A 5 -5.058 4.190 -6.269 1.00 52.02 H new ATOM 0 HA MET A 5 -7.301 5.618 -5.818 1.00 22.34 H new ATOM 0 HB2 MET A 5 -6.605 2.823 -6.284 1.00 45.14 H new ATOM 0 HB3 MET A 5 -8.034 2.942 -5.277 1.00 45.14 H new ATOM 0 HG2 MET A 5 -8.778 4.725 -7.111 1.00 22.35 H new ATOM 0 HG3 MET A 5 -7.620 3.864 -8.105 1.00 22.35 H new ATOM 0 HE1 MET A 5 -9.050 0.222 -8.169 1.00 74.33 H new ATOM 0 HE2 MET A 5 -7.774 1.327 -8.731 1.00 74.33 H new ATOM 0 HE3 MET A 5 -7.844 0.846 -7.019 1.00 74.33 H new ATOM 89 N TRP A 6 -6.385 4.106 -3.054 1.00 73.25 N ATOM 90 CA TRP A 6 -6.613 4.045 -1.615 1.00 4.30 C ATOM 91 C TRP A 6 -7.091 5.391 -1.082 1.00 53.45 C ATOM 92 O TRP A 6 -8.266 5.559 -0.757 1.00 22.30 O ATOM 93 CB TRP A 6 -5.332 3.623 -0.893 1.00 1.41 C ATOM 94 CG TRP A 6 -5.426 2.269 -0.258 1.00 75.15 C ATOM 95 CD1 TRP A 6 -4.925 1.097 -0.749 1.00 51.23 C ATOM 96 CD2 TRP A 6 -6.063 1.947 0.983 1.00 62.51 C ATOM 97 NE1 TRP A 6 -5.212 0.066 0.112 1.00 24.22 N ATOM 98 CE2 TRP A 6 -5.908 0.561 1.183 1.00 61.21 C ATOM 99 CE3 TRP A 6 -6.746 2.694 1.946 1.00 74.42 C ATOM 100 CZ2 TRP A 6 -6.413 -0.090 2.305 1.00 31.03 C ATOM 101 CZ3 TRP A 6 -7.247 2.046 3.059 1.00 15.21 C ATOM 102 CH2 TRP A 6 -7.078 0.666 3.232 1.00 72.01 C ATOM 0 H TRP A 6 -5.549 3.615 -3.370 1.00 73.25 H new ATOM 0 HA TRP A 6 -7.390 3.304 -1.426 1.00 4.30 H new ATOM 0 HB2 TRP A 6 -4.505 3.627 -1.603 1.00 1.41 H new ATOM 0 HB3 TRP A 6 -5.096 4.361 -0.126 1.00 1.41 H new ATOM 0 HD1 TRP A 6 -4.383 0.996 -1.678 1.00 51.23 H new ATOM 0 HE1 TRP A 6 -4.949 -0.910 -0.024 1.00 24.22 H new ATOM 0 HE3 TRP A 6 -6.880 3.759 1.823 1.00 74.42 H new ATOM 0 HZ2 TRP A 6 -6.285 -1.154 2.439 1.00 31.03 H new ATOM 0 HZ3 TRP A 6 -7.778 2.613 3.809 1.00 15.21 H new ATOM 0 HH2 TRP A 6 -7.480 0.190 4.114 1.00 72.01 H new ATOM 113 N GLY A 7 -6.173 6.350 -0.996 1.00 74.44 N ATOM 114 CA GLY A 7 -6.522 7.669 -0.503 1.00 32.24 C ATOM 115 C GLY A 7 -6.777 8.658 -1.622 1.00 41.33 C ATOM 116 O GLY A 7 -7.151 9.804 -1.375 1.00 22.13 O ATOM 0 H GLY A 7 -5.194 6.236 -1.259 1.00 74.44 H new ATOM 0 HA2 GLY A 7 -7.412 7.596 0.123 1.00 32.24 H new ATOM 0 HA3 GLY A 7 -5.717 8.041 0.130 1.00 32.24 H new ATOM 120 N GLY A 8 -6.572 8.216 -2.859 1.00 73.33 N ATOM 121 CA GLY A 8 -6.785 9.084 -4.003 1.00 33.15 C ATOM 122 C GLY A 8 -5.701 8.938 -5.051 1.00 61.15 C ATOM 123 O GLY A 8 -4.664 9.596 -4.978 1.00 1.44 O ATOM 0 H GLY A 8 -6.262 7.272 -3.090 1.00 73.33 H new ATOM 0 HA2 GLY A 8 -7.752 8.858 -4.451 1.00 33.15 H new ATOM 0 HA3 GLY A 8 -6.824 10.120 -3.667 1.00 33.15 H new ATOM 127 N ALA A 9 -5.939 8.071 -6.030 1.00 55.34 N ATOM 128 CA ALA A 9 -4.975 7.841 -7.099 1.00 11.12 C ATOM 129 C ALA A 9 -4.499 9.158 -7.702 1.00 53.41 C ATOM 130 O ALA A 9 -5.307 10.019 -8.053 1.00 42.10 O ATOM 131 CB ALA A 9 -5.582 6.954 -8.176 1.00 31.03 C ATOM 0 H ALA A 9 -6.792 7.516 -6.105 1.00 55.34 H new ATOM 0 HA ALA A 9 -4.110 7.334 -6.671 1.00 11.12 H new ATOM 0 HB1 ALA A 9 -4.851 6.791 -8.968 1.00 31.03 H new ATOM 0 HB2 ALA A 9 -5.866 5.996 -7.741 1.00 31.03 H new ATOM 0 HB3 ALA A 9 -6.465 7.439 -8.592 1.00 31.03 H new ATOM 137 N TYR A 10 -3.185 9.309 -7.819 1.00 42.41 N ATOM 138 CA TYR A 10 -2.602 10.524 -8.377 1.00 64.41 C ATOM 139 C TYR A 10 -1.510 10.189 -9.389 1.00 31.50 C ATOM 140 O TYR A 10 -0.669 11.028 -9.712 1.00 23.10 O ATOM 141 CB TYR A 10 -2.027 11.398 -7.261 1.00 71.02 C ATOM 142 CG TYR A 10 -1.821 10.659 -5.958 1.00 40.03 C ATOM 143 CD1 TYR A 10 -1.298 9.372 -5.942 1.00 61.25 C ATOM 144 CD2 TYR A 10 -2.150 11.247 -4.743 1.00 40.34 C ATOM 145 CE1 TYR A 10 -1.108 8.692 -4.755 1.00 14.34 C ATOM 146 CE2 TYR A 10 -1.963 10.576 -3.551 1.00 5.02 C ATOM 147 CZ TYR A 10 -1.442 9.299 -3.561 1.00 63.25 C ATOM 148 OH TYR A 10 -1.255 8.626 -2.376 1.00 2.34 O ATOM 0 H TYR A 10 -2.503 8.606 -7.535 1.00 42.41 H new ATOM 0 HA TYR A 10 -3.392 11.073 -8.890 1.00 64.41 H new ATOM 0 HB2 TYR A 10 -1.073 11.811 -7.589 1.00 71.02 H new ATOM 0 HB3 TYR A 10 -2.697 12.240 -7.089 1.00 71.02 H new ATOM 0 HD1 TYR A 10 -1.035 8.895 -6.875 1.00 61.25 H new ATOM 0 HD2 TYR A 10 -2.559 12.246 -4.731 1.00 40.34 H new ATOM 0 HE1 TYR A 10 -0.701 7.692 -4.761 1.00 14.34 H new ATOM 0 HE2 TYR A 10 -2.223 11.049 -2.615 1.00 5.02 H new ATOM 0 HH TYR A 10 -1.970 7.966 -2.258 1.00 2.34 H new ATOM 158 N CYS A 11 -1.531 8.957 -9.886 1.00 34.23 N ATOM 159 CA CYS A 11 -0.544 8.509 -10.861 1.00 60.34 C ATOM 160 C CYS A 11 -1.223 7.867 -12.067 1.00 12.30 C ATOM 161 O CYS A 11 -1.681 8.560 -12.976 1.00 71.22 O ATOM 162 CB CYS A 11 0.425 7.515 -10.218 1.00 52.42 C ATOM 163 SG CYS A 11 1.688 8.284 -9.178 1.00 12.53 S ATOM 0 H CYS A 11 -2.221 8.251 -9.630 1.00 34.23 H new ATOM 0 HA CYS A 11 0.014 9.381 -11.202 1.00 60.34 H new ATOM 0 HB2 CYS A 11 -0.144 6.807 -9.616 1.00 52.42 H new ATOM 0 HB3 CYS A 11 0.916 6.942 -11.005 1.00 52.42 H new ATOM 0 HG CYS A 11 2.457 7.363 -8.677 1.00 12.53 H new ATOM 169 N PHE A 12 -1.283 6.540 -12.069 1.00 35.33 N ATOM 170 CA PHE A 12 -1.904 5.804 -13.164 1.00 33.00 C ATOM 171 C PHE A 12 -3.292 6.358 -13.474 1.00 44.52 C ATOM 172 O PHE A 12 -3.847 6.107 -14.544 1.00 52.33 O ATOM 173 CB PHE A 12 -2.003 4.317 -12.816 1.00 41.25 C ATOM 174 CG PHE A 12 -3.034 4.014 -11.767 1.00 62.11 C ATOM 175 CD1 PHE A 12 -3.132 4.796 -10.627 1.00 73.25 C ATOM 176 CD2 PHE A 12 -3.904 2.947 -11.920 1.00 71.40 C ATOM 177 CE1 PHE A 12 -4.080 4.520 -9.660 1.00 31.31 C ATOM 178 CE2 PHE A 12 -4.854 2.666 -10.956 1.00 51.12 C ATOM 179 CZ PHE A 12 -4.941 3.453 -9.824 1.00 74.33 C ATOM 0 H PHE A 12 -0.909 5.952 -11.324 1.00 35.33 H new ATOM 0 HA PHE A 12 -1.278 5.923 -14.049 1.00 33.00 H new ATOM 0 HB2 PHE A 12 -2.240 3.756 -13.720 1.00 41.25 H new ATOM 0 HB3 PHE A 12 -1.030 3.968 -12.470 1.00 41.25 H new ATOM 0 HD1 PHE A 12 -2.460 5.631 -10.493 1.00 73.25 H new ATOM 0 HD2 PHE A 12 -3.839 2.328 -12.802 1.00 71.40 H new ATOM 0 HE1 PHE A 12 -4.147 5.138 -8.777 1.00 31.31 H new ATOM 0 HE2 PHE A 12 -5.528 1.832 -11.088 1.00 51.12 H new ATOM 0 HZ PHE A 12 -5.681 3.234 -9.069 1.00 74.33 H new ATOM 189 N CYS A 13 -3.845 7.113 -12.531 1.00 61.41 N ATOM 190 CA CYS A 13 -5.168 7.702 -12.702 1.00 12.21 C ATOM 191 C CYS A 13 -5.065 9.200 -12.972 1.00 34.21 C ATOM 192 O CYS A 13 -6.021 9.825 -13.432 1.00 32.23 O ATOM 193 CB CYS A 13 -6.025 7.453 -11.460 1.00 4.14 C ATOM 194 SG CYS A 13 -6.729 5.790 -11.370 1.00 12.41 S ATOM 0 H CYS A 13 -3.398 7.331 -11.641 1.00 61.41 H new ATOM 0 HA CYS A 13 -5.641 7.228 -13.562 1.00 12.21 H new ATOM 0 HB2 CYS A 13 -5.418 7.627 -10.572 1.00 4.14 H new ATOM 0 HB3 CYS A 13 -6.836 8.181 -11.440 1.00 4.14 H new ATOM 0 HG CYS A 13 -5.949 5.026 -10.664 1.00 12.41 H new ATOM 200 N ASP A 14 -3.901 9.769 -12.681 1.00 40.34 N ATOM 201 CA ASP A 14 -3.673 11.194 -12.892 1.00 50.21 C ATOM 202 C ASP A 14 -2.461 11.424 -13.789 1.00 24.20 C ATOM 203 O ASP A 14 -2.542 12.136 -14.789 1.00 10.51 O ATOM 204 CB ASP A 14 -3.474 11.904 -11.552 1.00 45.11 C ATOM 205 CG ASP A 14 -4.679 12.731 -11.150 1.00 42.20 C ATOM 206 OD1 ASP A 14 -5.722 12.134 -10.813 1.00 72.34 O ATOM 207 OD2 ASP A 14 -4.579 13.976 -11.173 1.00 1.02 O ATOM 0 H ASP A 14 -3.100 9.266 -12.298 1.00 40.34 H new ATOM 0 HA ASP A 14 -4.552 11.608 -13.387 1.00 50.21 H new ATOM 0 HB2 ASP A 14 -3.271 11.163 -10.778 1.00 45.11 H new ATOM 0 HB3 ASP A 14 -2.598 12.550 -11.613 1.00 45.11 H new ATOM 212 N ALA A 15 -1.337 10.816 -13.423 1.00 62.23 N ATOM 213 CA ALA A 15 -0.108 10.953 -14.195 1.00 41.20 C ATOM 214 C ALA A 15 -0.389 10.885 -15.692 1.00 55.52 C ATOM 215 O ALA A 15 0.066 11.735 -16.457 1.00 61.21 O ATOM 216 CB ALA A 15 0.890 9.877 -13.794 1.00 70.24 C ATOM 0 H ALA A 15 -1.252 10.224 -12.597 1.00 62.23 H new ATOM 0 HA ALA A 15 0.321 11.931 -13.977 1.00 41.20 H new ATOM 0 HB1 ALA A 15 1.803 9.991 -14.378 1.00 70.24 H new ATOM 0 HB2 ALA A 15 1.123 9.974 -12.734 1.00 70.24 H new ATOM 0 HB3 ALA A 15 0.460 8.893 -13.982 1.00 70.24 H new ATOM 222 N GLU A 16 -1.142 9.869 -16.103 1.00 11.51 N ATOM 223 CA GLU A 16 -1.482 9.691 -17.510 1.00 11.44 C ATOM 224 C GLU A 16 -2.773 10.429 -17.855 1.00 64.00 C ATOM 225 O GLU A 16 -3.016 10.767 -19.013 1.00 4.35 O ATOM 226 CB GLU A 16 -1.629 8.204 -17.837 1.00 65.05 C ATOM 227 CG GLU A 16 -1.297 7.863 -19.281 1.00 11.43 C ATOM 228 CD GLU A 16 -2.481 8.048 -20.210 1.00 62.03 C ATOM 229 OE1 GLU A 16 -3.619 7.757 -19.786 1.00 2.45 O ATOM 230 OE2 GLU A 16 -2.270 8.482 -21.362 1.00 4.33 O ATOM 0 H GLU A 16 -1.528 9.157 -15.482 1.00 11.51 H new ATOM 0 HA GLU A 16 -0.673 10.109 -18.109 1.00 11.44 H new ATOM 0 HB2 GLU A 16 -0.978 7.629 -17.178 1.00 65.05 H new ATOM 0 HB3 GLU A 16 -2.652 7.893 -17.625 1.00 65.05 H new ATOM 0 HG2 GLU A 16 -0.473 8.491 -19.619 1.00 11.43 H new ATOM 0 HG3 GLU A 16 -0.954 6.830 -19.337 1.00 11.43 H new ATOM 237 N ASN A 17 -3.597 10.674 -16.841 1.00 63.14 N ATOM 238 CA ASN A 17 -4.863 11.370 -17.037 1.00 52.11 C ATOM 239 C ASN A 17 -4.903 12.664 -16.230 1.00 1.11 C ATOM 240 O ASN A 17 -5.710 12.812 -15.312 1.00 13.42 O ATOM 241 CB ASN A 17 -6.032 10.469 -16.635 1.00 31.33 C ATOM 242 CG ASN A 17 -7.300 10.788 -17.403 1.00 1.52 C ATOM 243 OD1 ASN A 17 -7.287 11.587 -18.340 1.00 25.21 O ATOM 244 ND2 ASN A 17 -8.404 10.165 -17.008 1.00 1.11 N ATOM 0 H ASN A 17 -3.411 10.401 -15.876 1.00 63.14 H new ATOM 0 HA ASN A 17 -4.952 11.619 -18.094 1.00 52.11 H new ATOM 0 HB2 ASN A 17 -5.760 9.428 -16.806 1.00 31.33 H new ATOM 0 HB3 ASN A 17 -6.220 10.578 -15.567 1.00 31.33 H new ATOM 0 HD21 ASN A 17 -9.288 10.341 -17.486 1.00 1.11 H new ATOM 0 HD22 ASN A 17 -8.368 9.511 -16.226 1.00 1.11 H new ATOM 251 N THR A 18 -4.026 13.600 -16.579 1.00 4.23 N ATOM 252 CA THR A 18 -3.959 14.881 -15.887 1.00 54.43 C ATOM 253 C THR A 18 -5.033 15.837 -16.396 1.00 21.20 C ATOM 254 O THR A 18 -5.929 16.234 -15.650 1.00 43.14 O ATOM 255 CB THR A 18 -2.578 15.541 -16.058 1.00 51.32 C ATOM 256 OG1 THR A 18 -2.493 16.718 -15.246 1.00 74.32 O ATOM 257 CG2 THR A 18 -2.328 15.905 -17.514 1.00 75.21 C ATOM 0 H THR A 18 -3.352 13.495 -17.337 1.00 4.23 H new ATOM 0 HA THR A 18 -4.128 14.678 -14.829 1.00 54.43 H new ATOM 0 HB THR A 18 -1.818 14.827 -15.743 1.00 51.32 H new ATOM 0 HG1 THR A 18 -1.611 17.131 -15.359 1.00 74.32 H new ATOM 0 HG21 THR A 18 -1.347 16.370 -17.610 1.00 75.21 H new ATOM 0 HG22 THR A 18 -2.364 15.004 -18.126 1.00 75.21 H new ATOM 0 HG23 THR A 18 -3.094 16.603 -17.851 1.00 75.21 H new TER 265 THR A 18