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+ 178:sc= -0.471 (180deg=-0.517) USER MOD Single : A 2 TYR OH : rot -118:sc= 1.21 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -76:sc= 0.401 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.425 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.92 USER MOD Single : A 17 ASN : amide:sc= -0.0469 X(o=-0.047,f=0) USER MOD Single : A 18 THR OG1 : rot -53:sc= 0.0879 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.661 0.245 0.028 1.00 75.12 N ATOM 2 CA VAL A 1 2.408 0.260 -1.224 1.00 5.23 C ATOM 3 C VAL A 1 1.562 0.815 -2.363 1.00 54.33 C ATOM 4 O VAL A 1 2.087 1.220 -3.401 1.00 12.54 O ATOM 5 CB VAL A 1 2.898 -1.150 -1.602 1.00 71.32 C ATOM 6 CG1 VAL A 1 1.720 -2.098 -1.767 1.00 73.14 C ATOM 7 CG2 VAL A 1 3.735 -1.101 -2.872 1.00 13.44 C ATOM 0 H1 VAL A 1 2.250 -0.169 0.779 1.00 75.12 H new ATOM 0 H2 VAL A 1 1.401 1.218 0.289 1.00 75.12 H new ATOM 0 H3 VAL A 1 0.799 -0.324 -0.089 1.00 75.12 H new ATOM 0 HA VAL A 1 3.271 0.907 -1.069 1.00 5.23 H new ATOM 0 HB VAL A 1 3.526 -1.526 -0.794 1.00 71.32 H new ATOM 0 HG11 VAL A 1 2.086 -3.090 -2.034 1.00 73.14 H new ATOM 0 HG12 VAL A 1 1.166 -2.156 -0.830 1.00 73.14 H new ATOM 0 HG13 VAL A 1 1.064 -1.729 -2.555 1.00 73.14 H new ATOM 0 HG21 VAL A 1 4.073 -2.106 -3.124 1.00 13.44 H new ATOM 0 HG22 VAL A 1 3.133 -0.705 -3.690 1.00 13.44 H new ATOM 0 HG23 VAL A 1 4.600 -0.457 -2.713 1.00 13.44 H new ATOM 17 N TYR A 2 0.248 0.831 -2.164 1.00 5.35 N ATOM 18 CA TYR A 2 -0.672 1.335 -3.175 1.00 55.14 C ATOM 19 C TYR A 2 -1.489 2.505 -2.635 1.00 33.34 C ATOM 20 O TYR A 2 -2.713 2.439 -2.517 1.00 71.01 O ATOM 21 CB TYR A 2 -1.608 0.219 -3.645 1.00 4.41 C ATOM 22 CG TYR A 2 -2.145 0.428 -5.043 1.00 20.23 C ATOM 23 CD1 TYR A 2 -1.448 -0.034 -6.152 1.00 51.24 C ATOM 24 CD2 TYR A 2 -3.351 1.086 -5.253 1.00 64.24 C ATOM 25 CE1 TYR A 2 -1.935 0.155 -7.431 1.00 52.32 C ATOM 26 CE2 TYR A 2 -3.846 1.278 -6.529 1.00 11.13 C ATOM 27 CZ TYR A 2 -3.135 0.811 -7.614 1.00 45.52 C ATOM 28 OH TYR A 2 -3.624 1.001 -8.886 1.00 62.54 O ATOM 0 H TYR A 2 -0.203 0.500 -1.311 1.00 5.35 H new ATOM 0 HA TYR A 2 -0.083 1.687 -4.022 1.00 55.14 H new ATOM 0 HB2 TYR A 2 -1.075 -0.731 -3.608 1.00 4.41 H new ATOM 0 HB3 TYR A 2 -2.445 0.142 -2.951 1.00 4.41 H new ATOM 0 HD1 TYR A 2 -0.509 -0.550 -6.012 1.00 51.24 H new ATOM 0 HD2 TYR A 2 -3.910 1.453 -4.405 1.00 64.24 H new ATOM 0 HE1 TYR A 2 -1.380 -0.209 -8.283 1.00 52.32 H new ATOM 0 HE2 TYR A 2 -4.785 1.791 -6.675 1.00 11.13 H new ATOM 0 HH TYR A 2 -3.698 1.961 -9.068 1.00 62.54 H new ATOM 38 N PRO A 3 -0.797 3.603 -2.297 1.00 62.25 N ATOM 39 CA PRO A 3 -1.436 4.809 -1.765 1.00 14.44 C ATOM 40 C PRO A 3 -2.268 5.537 -2.816 1.00 3.15 C ATOM 41 O PRO A 3 -2.827 6.602 -2.551 1.00 60.32 O ATOM 42 CB PRO A 3 -0.252 5.675 -1.327 1.00 30.45 C ATOM 43 CG PRO A 3 0.884 5.220 -2.176 1.00 50.14 C ATOM 44 CD PRO A 3 0.664 3.751 -2.411 1.00 52.21 C ATOM 0 HA PRO A 3 -2.134 4.578 -0.960 1.00 14.44 H new ATOM 0 HB2 PRO A 3 -0.459 6.734 -1.478 1.00 30.45 H new ATOM 0 HB3 PRO A 3 -0.033 5.540 -0.268 1.00 30.45 H new ATOM 0 HG2 PRO A 3 0.910 5.766 -3.119 1.00 50.14 H new ATOM 0 HG3 PRO A 3 1.838 5.397 -1.679 1.00 50.14 H new ATOM 0 HD2 PRO A 3 1.024 3.443 -3.393 1.00 52.21 H new ATOM 0 HD3 PRO A 3 1.188 3.143 -1.674 1.00 52.21 H new ATOM 52 N PHE A 4 -2.345 4.956 -4.008 1.00 54.22 N ATOM 53 CA PHE A 4 -3.109 5.550 -5.100 1.00 4.24 C ATOM 54 C PHE A 4 -4.601 5.548 -4.784 1.00 14.15 C ATOM 55 O PHE A 4 -5.060 6.267 -3.896 1.00 43.55 O ATOM 56 CB PHE A 4 -2.851 4.791 -6.403 1.00 23.02 C ATOM 57 CG PHE A 4 -1.392 4.597 -6.705 1.00 33.21 C ATOM 58 CD1 PHE A 4 -0.688 3.545 -6.140 1.00 53.43 C ATOM 59 CD2 PHE A 4 -0.725 5.465 -7.554 1.00 14.32 C ATOM 60 CE1 PHE A 4 0.654 3.365 -6.416 1.00 51.10 C ATOM 61 CE2 PHE A 4 0.617 5.290 -7.834 1.00 32.33 C ATOM 62 CZ PHE A 4 1.307 4.237 -7.265 1.00 11.53 C ATOM 0 H PHE A 4 -1.888 4.075 -4.243 1.00 54.22 H new ATOM 0 HA PHE A 4 -2.782 6.583 -5.219 1.00 4.24 H new ATOM 0 HB2 PHE A 4 -3.335 3.816 -6.348 1.00 23.02 H new ATOM 0 HB3 PHE A 4 -3.316 5.332 -7.227 1.00 23.02 H new ATOM 0 HD1 PHE A 4 -1.194 2.859 -5.477 1.00 53.43 H new ATOM 0 HD2 PHE A 4 -1.260 6.289 -8.003 1.00 14.32 H new ATOM 0 HE1 PHE A 4 1.192 2.543 -5.968 1.00 51.10 H new ATOM 0 HE2 PHE A 4 1.125 5.975 -8.496 1.00 32.33 H new ATOM 0 HZ PHE A 4 2.355 4.096 -7.484 1.00 11.53 H new ATOM 72 N MET A 5 -5.354 4.734 -5.517 1.00 12.53 N ATOM 73 CA MET A 5 -6.795 4.638 -5.314 1.00 72.15 C ATOM 74 C MET A 5 -7.137 4.640 -3.828 1.00 21.11 C ATOM 75 O MET A 5 -8.151 5.203 -3.416 1.00 3.45 O ATOM 76 CB MET A 5 -7.340 3.369 -5.973 1.00 54.43 C ATOM 77 CG MET A 5 -8.202 3.642 -7.196 1.00 31.44 C ATOM 78 SD MET A 5 -9.953 3.787 -6.792 1.00 54.22 S ATOM 79 CE MET A 5 -10.683 2.778 -8.080 1.00 45.21 C ATOM 0 H MET A 5 -4.991 4.132 -6.256 1.00 12.53 H new ATOM 0 HA MET A 5 -7.261 5.508 -5.776 1.00 72.15 H new ATOM 0 HB2 MET A 5 -6.504 2.732 -6.262 1.00 54.43 H new ATOM 0 HB3 MET A 5 -7.927 2.813 -5.242 1.00 54.43 H new ATOM 0 HG2 MET A 5 -7.866 4.562 -7.675 1.00 31.44 H new ATOM 0 HG3 MET A 5 -8.065 2.838 -7.919 1.00 31.44 H new ATOM 0 HE1 MET A 5 -11.767 2.769 -7.965 1.00 45.21 H new ATOM 0 HE2 MET A 5 -10.425 3.191 -9.055 1.00 45.21 H new ATOM 0 HE3 MET A 5 -10.302 1.760 -8.005 1.00 45.21 H new ATOM 89 N TRP A 6 -6.286 4.007 -3.029 1.00 63.42 N ATOM 90 CA TRP A 6 -6.499 3.936 -1.588 1.00 64.50 C ATOM 91 C TRP A 6 -6.998 5.270 -1.045 1.00 61.11 C ATOM 92 O TRP A 6 -8.174 5.416 -0.715 1.00 71.34 O ATOM 93 CB TRP A 6 -5.204 3.535 -0.880 1.00 24.15 C ATOM 94 CG TRP A 6 -5.263 2.171 -0.260 1.00 44.34 C ATOM 95 CD1 TRP A 6 -4.745 1.016 -0.772 1.00 73.33 C ATOM 96 CD2 TRP A 6 -5.875 1.822 0.986 1.00 60.33 C ATOM 97 NE1 TRP A 6 -4.999 -0.031 0.081 1.00 73.45 N ATOM 98 CE2 TRP A 6 -5.690 0.437 1.167 1.00 71.03 C ATOM 99 CE3 TRP A 6 -6.559 2.544 1.967 1.00 34.40 C ATOM 100 CZ2 TRP A 6 -6.167 -0.237 2.288 1.00 44.01 C ATOM 101 CZ3 TRP A 6 -7.032 1.873 3.079 1.00 0.21 C ATOM 102 CH2 TRP A 6 -6.833 0.495 3.233 1.00 73.32 C ATOM 0 H TRP A 6 -5.442 3.536 -3.354 1.00 63.42 H new ATOM 0 HA TRP A 6 -7.260 3.180 -1.395 1.00 64.50 H new ATOM 0 HB2 TRP A 6 -4.383 3.566 -1.596 1.00 24.15 H new ATOM 0 HB3 TRP A 6 -4.980 4.269 -0.106 1.00 24.15 H new ATOM 0 HD1 TRP A 6 -4.214 0.937 -1.709 1.00 73.33 H new ATOM 0 HE1 TRP A 6 -4.718 -1.000 -0.070 1.00 73.45 H new ATOM 0 HE3 TRP A 6 -6.715 3.607 1.859 1.00 34.40 H new ATOM 0 HZ2 TRP A 6 -6.017 -1.300 2.407 1.00 44.01 H new ATOM 0 HZ3 TRP A 6 -7.564 2.421 3.843 1.00 0.21 H new ATOM 0 HH2 TRP A 6 -7.213 0.001 4.115 1.00 73.32 H new ATOM 113 N GLY A 7 -6.096 6.242 -0.955 1.00 5.41 N ATOM 114 CA GLY A 7 -6.465 7.552 -0.451 1.00 44.42 C ATOM 115 C GLY A 7 -6.760 8.539 -1.563 1.00 51.13 C ATOM 116 O GLY A 7 -7.158 9.675 -1.306 1.00 64.50 O ATOM 0 H GLY A 7 -5.116 6.146 -1.222 1.00 5.41 H new ATOM 0 HA2 GLY A 7 -7.342 7.458 0.189 1.00 44.42 H new ATOM 0 HA3 GLY A 7 -5.657 7.940 0.170 1.00 44.42 H new ATOM 120 N GLY A 8 -6.564 8.105 -2.805 1.00 1.41 N ATOM 121 CA GLY A 8 -6.815 8.972 -3.942 1.00 32.13 C ATOM 122 C GLY A 8 -5.742 8.858 -5.006 1.00 3.12 C ATOM 123 O GLY A 8 -4.724 9.548 -4.947 1.00 32.33 O ATOM 0 H GLY A 8 -6.236 7.169 -3.044 1.00 1.41 H new ATOM 0 HA2 GLY A 8 -7.783 8.723 -4.378 1.00 32.13 H new ATOM 0 HA3 GLY A 8 -6.875 10.005 -3.601 1.00 32.13 H new ATOM 127 N ALA A 9 -5.968 7.984 -5.981 1.00 41.22 N ATOM 128 CA ALA A 9 -5.012 7.783 -7.063 1.00 71.31 C ATOM 129 C ALA A 9 -4.578 9.114 -7.667 1.00 23.11 C ATOM 130 O ALA A 9 -5.411 9.956 -8.003 1.00 31.32 O ATOM 131 CB ALA A 9 -5.611 6.885 -8.136 1.00 23.23 C ATOM 0 H ALA A 9 -6.805 7.404 -6.044 1.00 41.22 H new ATOM 0 HA ALA A 9 -4.129 7.297 -6.648 1.00 71.31 H new ATOM 0 HB1 ALA A 9 -4.886 6.743 -8.938 1.00 23.23 H new ATOM 0 HB2 ALA A 9 -5.865 5.918 -7.701 1.00 23.23 H new ATOM 0 HB3 ALA A 9 -6.511 7.350 -8.538 1.00 23.23 H new ATOM 137 N TYR A 10 -3.269 9.298 -7.801 1.00 52.13 N ATOM 138 CA TYR A 10 -2.724 10.529 -8.362 1.00 32.12 C ATOM 139 C TYR A 10 -1.639 10.225 -9.390 1.00 4.41 C ATOM 140 O TYR A 10 -0.824 11.087 -9.721 1.00 45.24 O ATOM 141 CB TYR A 10 -2.156 11.413 -7.250 1.00 75.20 C ATOM 142 CG TYR A 10 -1.917 10.675 -5.952 1.00 62.44 C ATOM 143 CD1 TYR A 10 -1.361 9.401 -5.948 1.00 34.14 C ATOM 144 CD2 TYR A 10 -2.247 11.250 -4.732 1.00 24.14 C ATOM 145 CE1 TYR A 10 -1.141 8.722 -4.765 1.00 12.14 C ATOM 146 CE2 TYR A 10 -2.029 10.579 -3.544 1.00 4.32 C ATOM 147 CZ TYR A 10 -1.476 9.316 -3.565 1.00 60.34 C ATOM 148 OH TYR A 10 -1.259 8.644 -2.384 1.00 64.24 O ATOM 0 H TYR A 10 -2.566 8.611 -7.529 1.00 52.13 H new ATOM 0 HA TYR A 10 -3.534 11.061 -8.862 1.00 32.12 H new ATOM 0 HB2 TYR A 10 -1.216 11.849 -7.589 1.00 75.20 H new ATOM 0 HB3 TYR A 10 -2.843 12.239 -7.067 1.00 75.20 H new ATOM 0 HD1 TYR A 10 -1.097 8.934 -6.885 1.00 34.14 H new ATOM 0 HD2 TYR A 10 -2.681 12.239 -4.711 1.00 24.14 H new ATOM 0 HE1 TYR A 10 -0.709 7.732 -4.779 1.00 12.14 H new ATOM 0 HE2 TYR A 10 -2.290 11.041 -2.604 1.00 4.32 H new ATOM 0 HH TYR A 10 -1.948 7.957 -2.268 1.00 64.24 H new ATOM 158 N CYS A 11 -1.635 8.995 -9.891 1.00 10.22 N ATOM 159 CA CYS A 11 -0.650 8.576 -10.882 1.00 31.13 C ATOM 160 C CYS A 11 -1.329 7.922 -12.081 1.00 33.05 C ATOM 161 O CYS A 11 -1.817 8.606 -12.980 1.00 55.13 O ATOM 162 CB CYS A 11 0.352 7.605 -10.256 1.00 2.02 C ATOM 163 SG CYS A 11 1.611 8.402 -9.231 1.00 14.11 S ATOM 0 H CYS A 11 -2.303 8.270 -9.627 1.00 10.22 H new ATOM 0 HA CYS A 11 -0.119 9.463 -11.228 1.00 31.13 H new ATOM 0 HB2 CYS A 11 -0.191 6.881 -9.648 1.00 2.02 H new ATOM 0 HB3 CYS A 11 0.846 7.047 -11.051 1.00 2.02 H new ATOM 0 HG CYS A 11 2.410 7.499 -8.744 1.00 14.11 H new ATOM 169 N PHE A 12 -1.356 6.593 -12.087 1.00 45.41 N ATOM 170 CA PHE A 12 -1.972 5.846 -13.177 1.00 15.31 C ATOM 171 C PHE A 12 -3.377 6.367 -13.467 1.00 10.32 C ATOM 172 O PHE A 12 -3.940 6.107 -14.531 1.00 42.30 O ATOM 173 CB PHE A 12 -2.030 4.356 -12.834 1.00 2.32 C ATOM 174 CG PHE A 12 -3.039 4.024 -11.772 1.00 3.11 C ATOM 175 CD1 PHE A 12 -3.141 4.799 -10.628 1.00 2.01 C ATOM 176 CD2 PHE A 12 -3.885 2.936 -11.917 1.00 42.45 C ATOM 177 CE1 PHE A 12 -4.068 4.496 -9.649 1.00 15.31 C ATOM 178 CE2 PHE A 12 -4.815 2.629 -10.942 1.00 45.22 C ATOM 179 CZ PHE A 12 -4.906 3.409 -9.806 1.00 3.30 C ATOM 0 H PHE A 12 -0.958 6.012 -11.349 1.00 45.41 H new ATOM 0 HA PHE A 12 -1.361 5.983 -14.069 1.00 15.31 H new ATOM 0 HB2 PHE A 12 -2.266 3.792 -13.737 1.00 2.32 H new ATOM 0 HB3 PHE A 12 -1.044 4.029 -12.502 1.00 2.32 H new ATOM 0 HD1 PHE A 12 -2.488 5.650 -10.500 1.00 2.01 H new ATOM 0 HD2 PHE A 12 -3.817 2.321 -12.802 1.00 42.45 H new ATOM 0 HE1 PHE A 12 -4.137 5.108 -8.762 1.00 15.31 H new ATOM 0 HE2 PHE A 12 -5.470 1.780 -11.068 1.00 45.22 H new ATOM 0 HZ PHE A 12 -5.631 3.170 -9.042 1.00 3.30 H new ATOM 189 N CYS A 13 -3.937 7.103 -12.513 1.00 21.00 N ATOM 190 CA CYS A 13 -5.276 7.660 -12.664 1.00 55.12 C ATOM 191 C CYS A 13 -5.215 9.161 -12.929 1.00 25.20 C ATOM 192 O CYS A 13 -6.191 9.764 -13.374 1.00 34.31 O ATOM 193 CB CYS A 13 -6.110 7.385 -11.412 1.00 31.11 C ATOM 194 SG CYS A 13 -6.772 5.705 -11.320 1.00 61.31 S ATOM 0 H CYS A 13 -3.484 7.328 -11.627 1.00 21.00 H new ATOM 0 HA CYS A 13 -5.748 7.177 -13.520 1.00 55.12 H new ATOM 0 HB2 CYS A 13 -5.495 7.571 -10.531 1.00 31.11 H new ATOM 0 HB3 CYS A 13 -6.938 8.093 -11.378 1.00 31.11 H new ATOM 0 HG CYS A 13 -5.965 4.958 -10.628 1.00 61.31 H new ATOM 200 N ASP A 14 -4.061 9.758 -12.651 1.00 41.01 N ATOM 201 CA ASP A 14 -3.871 11.189 -12.859 1.00 33.04 C ATOM 202 C ASP A 14 -2.677 11.452 -13.771 1.00 11.23 C ATOM 203 O ASP A 14 -2.790 12.165 -14.767 1.00 52.04 O ATOM 204 CB ASP A 14 -3.671 11.898 -11.518 1.00 53.24 C ATOM 205 CG ASP A 14 -4.888 12.700 -11.100 1.00 51.14 C ATOM 206 OD1 ASP A 14 -5.449 13.418 -11.955 1.00 64.35 O ATOM 207 OD2 ASP A 14 -5.281 12.609 -9.919 1.00 4.44 O ATOM 0 H ASP A 14 -3.243 9.273 -12.281 1.00 41.01 H new ATOM 0 HA ASP A 14 -4.766 11.584 -13.340 1.00 33.04 H new ATOM 0 HB2 ASP A 14 -3.445 11.159 -10.750 1.00 53.24 H new ATOM 0 HB3 ASP A 14 -2.808 12.561 -11.586 1.00 53.24 H new ATOM 212 N ALA A 15 -1.533 10.873 -13.421 1.00 72.25 N ATOM 213 CA ALA A 15 -0.319 11.044 -14.209 1.00 24.01 C ATOM 214 C ALA A 15 -0.620 10.984 -15.703 1.00 2.44 C ATOM 215 O ALA A 15 -0.177 11.840 -16.468 1.00 70.34 O ATOM 216 CB ALA A 15 0.708 9.986 -13.833 1.00 33.42 C ATOM 0 H ALA A 15 -1.422 10.282 -12.597 1.00 72.25 H new ATOM 0 HA ALA A 15 0.092 12.029 -13.987 1.00 24.01 H new ATOM 0 HB1 ALA A 15 1.610 10.126 -14.429 1.00 33.42 H new ATOM 0 HB2 ALA A 15 0.955 10.078 -12.775 1.00 33.42 H new ATOM 0 HB3 ALA A 15 0.296 8.995 -14.025 1.00 33.42 H new ATOM 222 N GLU A 16 -1.375 9.969 -16.109 1.00 63.44 N ATOM 223 CA GLU A 16 -1.733 9.798 -17.513 1.00 21.14 C ATOM 224 C GLU A 16 -3.060 10.485 -17.823 1.00 24.11 C ATOM 225 O GLU A 16 -3.338 10.831 -18.970 1.00 42.21 O ATOM 226 CB GLU A 16 -1.822 8.311 -17.862 1.00 31.21 C ATOM 227 CG GLU A 16 -1.504 8.007 -19.316 1.00 41.13 C ATOM 228 CD GLU A 16 -0.577 6.817 -19.474 1.00 52.25 C ATOM 229 OE1 GLU A 16 0.365 6.686 -18.665 1.00 52.55 O ATOM 230 OE2 GLU A 16 -0.795 6.017 -20.408 1.00 20.40 O ATOM 0 H GLU A 16 -1.751 9.253 -15.487 1.00 63.44 H new ATOM 0 HA GLU A 16 -0.954 10.260 -18.119 1.00 21.14 H new ATOM 0 HB2 GLU A 16 -1.134 7.755 -17.225 1.00 31.21 H new ATOM 0 HB3 GLU A 16 -2.826 7.953 -17.636 1.00 31.21 H new ATOM 0 HG2 GLU A 16 -2.432 7.814 -19.854 1.00 41.13 H new ATOM 0 HG3 GLU A 16 -1.046 8.883 -19.775 1.00 41.13 H new ATOM 237 N ASN A 17 -3.875 10.678 -16.791 1.00 42.01 N ATOM 238 CA ASN A 17 -5.173 11.322 -16.953 1.00 11.41 C ATOM 239 C ASN A 17 -5.117 12.779 -16.504 1.00 10.44 C ATOM 240 O ASN A 17 -6.031 13.273 -15.843 1.00 15.31 O ATOM 241 CB ASN A 17 -6.241 10.572 -16.155 1.00 73.21 C ATOM 242 CG ASN A 17 -7.551 10.453 -16.911 1.00 4.21 C ATOM 243 OD1 ASN A 17 -8.568 11.014 -16.504 1.00 12.01 O ATOM 244 ND2 ASN A 17 -7.530 9.720 -18.018 1.00 52.10 N ATOM 0 H ASN A 17 -3.659 10.398 -15.834 1.00 42.01 H new ATOM 0 HA ASN A 17 -5.434 11.296 -18.011 1.00 11.41 H new ATOM 0 HB2 ASN A 17 -5.874 9.575 -15.910 1.00 73.21 H new ATOM 0 HB3 ASN A 17 -6.415 11.089 -15.211 1.00 73.21 H new ATOM 0 HD21 ASN A 17 -8.380 9.604 -18.569 1.00 52.10 H new ATOM 0 HD22 ASN A 17 -6.663 9.273 -18.317 1.00 52.10 H new ATOM 251 N THR A 18 -4.037 13.464 -16.867 1.00 41.02 N ATOM 252 CA THR A 18 -3.860 14.864 -16.502 1.00 34.22 C ATOM 253 C THR A 18 -4.865 15.752 -17.226 1.00 53.12 C ATOM 254 O THR A 18 -5.558 16.559 -16.605 1.00 24.23 O ATOM 255 CB THR A 18 -2.435 15.353 -16.823 1.00 33.34 C ATOM 256 OG1 THR A 18 -1.562 14.232 -17.004 1.00 12.41 O ATOM 257 CG2 THR A 18 -1.904 16.241 -15.708 1.00 32.03 C ATOM 0 H THR A 18 -3.271 13.071 -17.414 1.00 41.02 H new ATOM 0 HA THR A 18 -4.026 14.934 -15.427 1.00 34.22 H new ATOM 0 HB THR A 18 -2.473 15.936 -17.743 1.00 33.34 H new ATOM 0 HG1 THR A 18 -1.632 13.635 -16.230 1.00 12.41 H new ATOM 0 HG21 THR A 18 -0.896 16.574 -15.957 1.00 32.03 H new ATOM 0 HG22 THR A 18 -2.555 17.108 -15.592 1.00 32.03 H new ATOM 0 HG23 THR A 18 -1.880 15.678 -14.775 1.00 32.03 H new TER 265 THR A 18