USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 146 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+ -162:sc= -0.135 (180deg=-0.735) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00128 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc=-0.00358 K(o=-0.0036,f=-0.53) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.605 0.376 -0.142 1.00 41.23 N ATOM 2 CA VAL A 1 1.449 0.502 -1.325 1.00 34.11 C ATOM 3 C VAL A 1 1.430 -0.779 -2.152 1.00 53.41 C ATOM 4 O VAL A 1 1.255 -0.741 -3.370 1.00 71.02 O ATOM 5 CB VAL A 1 2.904 0.832 -0.944 1.00 11.33 C ATOM 6 CG1 VAL A 1 3.726 1.134 -2.187 1.00 43.30 C ATOM 7 CG2 VAL A 1 2.947 2.000 0.031 1.00 60.33 C ATOM 0 H1 VAL A 1 0.388 1.322 0.232 1.00 41.23 H new ATOM 0 H2 VAL A 1 -0.280 -0.107 -0.397 1.00 41.23 H new ATOM 0 H3 VAL A 1 1.104 -0.177 0.583 1.00 41.23 H new ATOM 0 HA VAL A 1 1.042 1.321 -1.918 1.00 34.11 H new ATOM 0 HB VAL A 1 3.339 -0.038 -0.453 1.00 11.33 H new ATOM 0 HG11 VAL A 1 4.751 1.365 -1.898 1.00 43.30 H new ATOM 0 HG12 VAL A 1 3.722 0.266 -2.846 1.00 43.30 H new ATOM 0 HG13 VAL A 1 3.295 1.988 -2.709 1.00 43.30 H new ATOM 0 HG21 VAL A 1 3.983 2.220 0.290 1.00 60.33 H new ATOM 0 HG22 VAL A 1 2.494 2.877 -0.432 1.00 60.33 H new ATOM 0 HG23 VAL A 1 2.395 1.741 0.934 1.00 60.33 H new ATOM 17 N PHE A 2 1.610 -1.912 -1.482 1.00 42.01 N ATOM 18 CA PHE A 2 1.614 -3.206 -2.155 1.00 44.42 C ATOM 19 C PHE A 2 0.283 -3.458 -2.856 1.00 71.24 C ATOM 20 O PHE A 2 0.244 -3.989 -3.966 1.00 24.43 O ATOM 21 CB PHE A 2 1.896 -4.326 -1.152 1.00 13.35 C ATOM 22 CG PHE A 2 3.265 -4.927 -1.292 1.00 50.32 C ATOM 23 CD1 PHE A 2 4.399 -4.149 -1.120 1.00 14.02 C ATOM 24 CD2 PHE A 2 3.418 -6.270 -1.598 1.00 4.45 C ATOM 25 CE1 PHE A 2 5.660 -4.699 -1.248 1.00 61.02 C ATOM 26 CE2 PHE A 2 4.677 -6.825 -1.727 1.00 23.23 C ATOM 27 CZ PHE A 2 5.799 -6.039 -1.553 1.00 45.21 C ATOM 0 H PHE A 2 1.755 -1.961 -0.474 1.00 42.01 H new ATOM 0 HA PHE A 2 2.404 -3.194 -2.906 1.00 44.42 H new ATOM 0 HB2 PHE A 2 1.782 -3.935 -0.141 1.00 13.35 H new ATOM 0 HB3 PHE A 2 1.149 -5.110 -1.276 1.00 13.35 H new ATOM 0 HD1 PHE A 2 4.296 -3.100 -0.883 1.00 14.02 H new ATOM 0 HD2 PHE A 2 2.544 -6.889 -1.737 1.00 4.45 H new ATOM 0 HE1 PHE A 2 6.536 -4.082 -1.110 1.00 61.02 H new ATOM 0 HE2 PHE A 2 4.783 -7.873 -1.964 1.00 23.23 H new ATOM 0 HZ PHE A 2 6.783 -6.471 -1.655 1.00 45.21 H new ATOM 37 N ALA A 3 -0.807 -3.074 -2.200 1.00 1.21 N ATOM 38 CA ALA A 3 -2.140 -3.257 -2.760 1.00 12.32 C ATOM 39 C ALA A 3 -2.248 -2.620 -4.141 1.00 64.33 C ATOM 40 O ALA A 3 -2.700 -3.255 -5.094 1.00 54.30 O ATOM 41 CB ALA A 3 -3.190 -2.674 -1.825 1.00 4.11 C ATOM 0 H ALA A 3 -0.793 -2.634 -1.280 1.00 1.21 H new ATOM 0 HA ALA A 3 -2.318 -4.327 -2.867 1.00 12.32 H new ATOM 0 HB1 ALA A 3 -4.181 -2.818 -2.256 1.00 4.11 H new ATOM 0 HB2 ALA A 3 -3.137 -3.178 -0.860 1.00 4.11 H new ATOM 0 HB3 ALA A 3 -3.005 -1.609 -1.689 1.00 4.11 H new ATOM 47 N SER A 4 -1.829 -1.363 -4.243 1.00 11.34 N ATOM 48 CA SER A 4 -1.883 -0.639 -5.507 1.00 43.23 C ATOM 49 C SER A 4 -0.949 -1.271 -6.535 1.00 74.22 C ATOM 50 O SER A 4 -1.287 -1.379 -7.715 1.00 12.31 O ATOM 51 CB SER A 4 -1.507 0.829 -5.295 1.00 60.04 C ATOM 52 OG SER A 4 -2.093 1.340 -4.110 1.00 71.55 O ATOM 0 H SER A 4 -1.448 -0.825 -3.465 1.00 11.34 H new ATOM 0 HA SER A 4 -2.904 -0.694 -5.886 1.00 43.23 H new ATOM 0 HB2 SER A 4 -0.423 0.925 -5.239 1.00 60.04 H new ATOM 0 HB3 SER A 4 -1.836 1.419 -6.151 1.00 60.04 H new ATOM 0 HG SER A 4 -1.836 2.279 -3.997 1.00 71.55 H new ATOM 58 N LEU A 5 0.227 -1.688 -6.079 1.00 74.23 N ATOM 59 CA LEU A 5 1.211 -2.311 -6.958 1.00 51.50 C ATOM 60 C LEU A 5 0.787 -3.727 -7.334 1.00 10.23 C ATOM 61 O LEU A 5 -0.048 -4.347 -6.674 1.00 42.25 O ATOM 62 CB LEU A 5 2.582 -2.339 -6.281 1.00 63.00 C ATOM 63 CG LEU A 5 3.510 -1.165 -6.594 1.00 51.52 C ATOM 64 CD1 LEU A 5 2.821 0.156 -6.288 1.00 52.23 C ATOM 65 CD2 LEU A 5 4.808 -1.286 -5.809 1.00 15.45 C ATOM 0 H LEU A 5 0.522 -1.606 -5.106 1.00 74.23 H new ATOM 0 HA LEU A 5 1.275 -1.717 -7.870 1.00 51.50 H new ATOM 0 HB2 LEU A 5 2.431 -2.379 -5.202 1.00 63.00 H new ATOM 0 HB3 LEU A 5 3.087 -3.262 -6.567 1.00 63.00 H new ATOM 0 HG LEU A 5 3.749 -1.189 -7.657 1.00 51.52 H new ATOM 0 HD11 LEU A 5 3.497 0.980 -6.517 1.00 52.23 H new ATOM 0 HD12 LEU A 5 1.920 0.246 -6.895 1.00 52.23 H new ATOM 0 HD13 LEU A 5 2.552 0.190 -5.232 1.00 52.23 H new ATOM 0 HD21 LEU A 5 5.456 -0.442 -6.045 1.00 15.45 H new ATOM 0 HD22 LEU A 5 4.589 -1.288 -4.741 1.00 15.45 H new ATOM 0 HD23 LEU A 5 5.311 -2.215 -6.078 1.00 15.45 H new ATOM 77 N PRO A 6 1.376 -4.253 -8.417 1.00 64.44 N ATOM 78 CA PRO A 6 1.078 -5.604 -8.904 1.00 14.43 C ATOM 79 C PRO A 6 1.606 -6.686 -7.969 1.00 62.53 C ATOM 80 O PRO A 6 1.315 -7.869 -8.146 1.00 2.31 O ATOM 81 CB PRO A 6 1.799 -5.663 -10.253 1.00 12.54 C ATOM 82 CG PRO A 6 2.903 -4.670 -10.135 1.00 42.53 C ATOM 83 CD PRO A 6 2.380 -3.571 -9.251 1.00 65.32 C ATOM 0 HA PRO A 6 0.005 -5.786 -8.971 1.00 14.43 H new ATOM 0 HB2 PRO A 6 2.185 -6.663 -10.452 1.00 12.54 H new ATOM 0 HB3 PRO A 6 1.126 -5.412 -11.073 1.00 12.54 H new ATOM 0 HG2 PRO A 6 3.794 -5.127 -9.704 1.00 42.53 H new ATOM 0 HG3 PRO A 6 3.185 -4.282 -11.114 1.00 42.53 H new ATOM 0 HD2 PRO A 6 3.173 -3.130 -8.646 1.00 65.32 H new ATOM 0 HD3 PRO A 6 1.937 -2.763 -9.833 1.00 65.32 H new ATOM 91 N GLY A 7 2.385 -6.274 -6.973 1.00 72.23 N ATOM 92 CA GLY A 7 2.941 -7.222 -6.026 1.00 1.04 C ATOM 93 C GLY A 7 1.884 -8.122 -5.418 1.00 20.25 C ATOM 94 O GLY A 7 0.688 -7.915 -5.627 1.00 23.34 O ATOM 0 H GLY A 7 2.641 -5.301 -6.806 1.00 72.23 H new ATOM 0 HA2 GLY A 7 3.691 -7.834 -6.527 1.00 1.04 H new ATOM 0 HA3 GLY A 7 3.453 -6.679 -5.231 1.00 1.04 H new ATOM 98 N ILE A 8 2.325 -9.125 -4.665 1.00 14.43 N ATOM 99 CA ILE A 8 1.407 -10.060 -4.025 1.00 42.45 C ATOM 100 C ILE A 8 0.521 -9.351 -3.007 1.00 4.15 C ATOM 101 O ILE A 8 0.987 -8.495 -2.254 1.00 12.24 O ATOM 102 CB ILE A 8 2.166 -11.201 -3.323 1.00 72.44 C ATOM 103 CG1 ILE A 8 2.960 -10.659 -2.133 1.00 35.20 C ATOM 104 CG2 ILE A 8 3.089 -11.906 -4.306 1.00 20.53 C ATOM 105 CD1 ILE A 8 3.745 -11.721 -1.397 1.00 24.44 C ATOM 0 H ILE A 8 3.311 -9.311 -4.483 1.00 14.43 H new ATOM 0 HA ILE A 8 0.783 -10.481 -4.814 1.00 42.45 H new ATOM 0 HB ILE A 8 1.441 -11.925 -2.952 1.00 72.44 H new ATOM 0 HG12 ILE A 8 3.647 -9.889 -2.485 1.00 35.20 H new ATOM 0 HG13 ILE A 8 2.273 -10.178 -1.437 1.00 35.20 H new ATOM 0 HG21 ILE A 8 3.619 -12.710 -3.795 1.00 20.53 H new ATOM 0 HG22 ILE A 8 2.500 -12.322 -5.124 1.00 20.53 H new ATOM 0 HG23 ILE A 8 3.810 -11.192 -4.704 1.00 20.53 H new ATOM 0 HD11 ILE A 8 4.283 -11.265 -0.566 1.00 24.44 H new ATOM 0 HD12 ILE A 8 3.062 -12.479 -1.014 1.00 24.44 H new ATOM 0 HD13 ILE A 8 4.457 -12.185 -2.079 1.00 24.44 H new ATOM 117 N ILE A 9 -0.756 -9.714 -2.987 1.00 75.44 N ATOM 118 CA ILE A 9 -1.707 -9.115 -2.059 1.00 22.44 C ATOM 119 C ILE A 9 -1.663 -9.811 -0.702 1.00 43.22 C ATOM 120 O ILE A 9 -2.453 -9.504 0.191 1.00 71.43 O ATOM 121 CB ILE A 9 -3.145 -9.176 -2.607 1.00 44.23 C ATOM 122 CG1 ILE A 9 -3.781 -10.529 -2.284 1.00 63.31 C ATOM 123 CG2 ILE A 9 -3.150 -8.927 -4.108 1.00 44.12 C ATOM 124 CD1 ILE A 9 -2.998 -11.708 -2.819 1.00 4.05 C ATOM 0 H ILE A 9 -1.157 -10.421 -3.603 1.00 75.44 H new ATOM 0 HA ILE A 9 -1.416 -8.071 -1.940 1.00 22.44 H new ATOM 0 HB ILE A 9 -3.735 -8.395 -2.126 1.00 44.23 H new ATOM 0 HG12 ILE A 9 -3.877 -10.627 -1.203 1.00 63.31 H new ATOM 0 HG13 ILE A 9 -4.789 -10.555 -2.697 1.00 63.31 H new ATOM 0 HG21 ILE A 9 -4.173 -8.973 -4.481 1.00 44.12 H new ATOM 0 HG22 ILE A 9 -2.733 -7.942 -4.315 1.00 44.12 H new ATOM 0 HG23 ILE A 9 -2.548 -9.688 -4.605 1.00 44.12 H new ATOM 0 HD11 ILE A 9 -3.507 -12.634 -2.553 1.00 4.05 H new ATOM 0 HD12 ILE A 9 -2.924 -11.634 -3.904 1.00 4.05 H new ATOM 0 HD13 ILE A 9 -1.998 -11.707 -2.386 1.00 4.05 H new ATOM 136 N PHE A 10 -0.732 -10.748 -0.554 1.00 0.22 N ATOM 137 CA PHE A 10 -0.583 -11.487 0.694 1.00 14.25 C ATOM 138 C PHE A 10 -0.404 -10.534 1.873 1.00 40.14 C ATOM 139 O PHE A 10 -1.057 -10.676 2.907 1.00 72.10 O ATOM 140 CB PHE A 10 0.610 -12.440 0.609 1.00 44.05 C ATOM 141 CG PHE A 10 0.516 -13.605 1.551 1.00 21.43 C ATOM 142 CD1 PHE A 10 0.441 -13.402 2.920 1.00 41.02 C ATOM 143 CD2 PHE A 10 0.502 -14.904 1.069 1.00 31.21 C ATOM 144 CE1 PHE A 10 0.355 -14.473 3.789 1.00 1.35 C ATOM 145 CE2 PHE A 10 0.416 -15.979 1.934 1.00 75.01 C ATOM 146 CZ PHE A 10 0.341 -15.763 3.296 1.00 40.31 C ATOM 0 H PHE A 10 -0.070 -11.013 -1.283 1.00 0.22 H new ATOM 0 HA PHE A 10 -1.492 -12.068 0.853 1.00 14.25 H new ATOM 0 HB2 PHE A 10 0.694 -12.814 -0.411 1.00 44.05 H new ATOM 0 HB3 PHE A 10 1.524 -11.885 0.821 1.00 44.05 H new ATOM 0 HD1 PHE A 10 0.450 -12.396 3.312 1.00 41.02 H new ATOM 0 HD2 PHE A 10 0.559 -15.079 0.005 1.00 31.21 H new ATOM 0 HE1 PHE A 10 0.299 -14.301 4.854 1.00 1.35 H new ATOM 0 HE2 PHE A 10 0.407 -16.987 1.545 1.00 75.01 H new ATOM 0 HZ PHE A 10 0.272 -16.601 3.974 1.00 40.31 H new ATOM 156 N THR A 11 0.487 -9.561 1.709 1.00 64.10 N ATOM 157 CA THR A 11 0.755 -8.585 2.758 1.00 62.51 C ATOM 158 C THR A 11 -0.527 -7.891 3.203 1.00 22.35 C ATOM 159 O THR A 11 -0.730 -7.646 4.393 1.00 42.23 O ATOM 160 CB THR A 11 1.766 -7.521 2.291 1.00 70.25 C ATOM 161 OG1 THR A 11 1.933 -6.525 3.306 1.00 63.34 O ATOM 162 CG2 THR A 11 1.302 -6.864 1.000 1.00 54.14 C ATOM 0 H THR A 11 1.035 -9.428 0.859 1.00 64.10 H new ATOM 0 HA THR A 11 1.179 -9.133 3.599 1.00 62.51 H new ATOM 0 HB THR A 11 2.720 -8.014 2.106 1.00 70.25 H new ATOM 0 HG1 THR A 11 2.578 -5.853 3.002 1.00 63.34 H new ATOM 0 HG21 THR A 11 2.032 -6.116 0.690 1.00 54.14 H new ATOM 0 HG22 THR A 11 1.204 -7.621 0.221 1.00 54.14 H new ATOM 0 HG23 THR A 11 0.337 -6.384 1.163 1.00 54.14 H new ATOM 170 N ARG A 12 -1.389 -7.578 2.242 1.00 13.12 N ATOM 171 CA ARG A 12 -2.652 -6.911 2.536 1.00 30.24 C ATOM 172 C ARG A 12 -3.554 -7.805 3.383 1.00 53.44 C ATOM 173 O ARG A 12 -4.106 -7.368 4.393 1.00 51.14 O ATOM 174 CB ARG A 12 -3.366 -6.530 1.238 1.00 14.04 C ATOM 175 CG ARG A 12 -2.697 -5.392 0.486 1.00 4.32 C ATOM 176 CD ARG A 12 -2.650 -4.122 1.323 1.00 73.55 C ATOM 177 NE ARG A 12 -1.402 -4.006 2.072 1.00 34.23 N ATOM 178 CZ ARG A 12 -0.940 -2.859 2.557 1.00 35.02 C ATOM 179 NH1 ARG A 12 -1.620 -1.736 2.372 1.00 12.23 N ATOM 180 NH2 ARG A 12 0.203 -2.834 3.229 1.00 24.02 N ATOM 0 H ARG A 12 -1.236 -7.775 1.253 1.00 13.12 H new ATOM 0 HA ARG A 12 -2.433 -6.005 3.101 1.00 30.24 H new ATOM 0 HB2 ARG A 12 -3.413 -7.405 0.589 1.00 14.04 H new ATOM 0 HB3 ARG A 12 -4.393 -6.248 1.468 1.00 14.04 H new ATOM 0 HG2 ARG A 12 -1.684 -5.684 0.208 1.00 4.32 H new ATOM 0 HG3 ARG A 12 -3.238 -5.199 -0.440 1.00 4.32 H new ATOM 0 HD2 ARG A 12 -2.764 -3.255 0.673 1.00 73.55 H new ATOM 0 HD3 ARG A 12 -3.491 -4.114 2.016 1.00 73.55 H new ATOM 0 HE ARG A 12 -0.855 -4.852 2.232 1.00 34.23 H new ATOM 0 HH11 ARG A 12 -2.500 -1.752 1.856 1.00 12.23 H new ATOM 0 HH12 ARG A 12 -1.263 -0.856 2.745 1.00 12.23 H new ATOM 0 HH21 ARG A 12 0.728 -3.696 3.374 1.00 24.02 H new ATOM 0 HH22 ARG A 12 0.557 -1.953 3.601 1.00 24.02 H new ATOM 194 N SER A 13 -3.700 -9.057 2.963 1.00 62.32 N ATOM 195 CA SER A 13 -4.538 -10.011 3.679 1.00 33.14 C ATOM 196 C SER A 13 -3.976 -10.292 5.069 1.00 24.14 C ATOM 197 O SER A 13 -4.718 -10.361 6.048 1.00 13.12 O ATOM 198 CB SER A 13 -4.652 -11.316 2.889 1.00 32.45 C ATOM 199 OG SER A 13 -5.599 -12.189 3.481 1.00 72.34 O ATOM 0 H SER A 13 -3.249 -9.435 2.130 1.00 62.32 H new ATOM 0 HA SER A 13 -5.530 -9.574 3.789 1.00 33.14 H new ATOM 0 HB2 SER A 13 -4.945 -11.099 1.862 1.00 32.45 H new ATOM 0 HB3 SER A 13 -3.679 -11.805 2.846 1.00 32.45 H new ATOM 0 HG SER A 13 -5.655 -13.015 2.957 1.00 72.34 H new ATOM 205 N GLN A 14 -2.659 -10.453 5.146 1.00 24.42 N ATOM 206 CA GLN A 14 -1.996 -10.728 6.416 1.00 41.43 C ATOM 207 C GLN A 14 -2.276 -9.620 7.426 1.00 22.23 C ATOM 208 O GLN A 14 -2.651 -9.887 8.568 1.00 24.23 O ATOM 209 CB GLN A 14 -0.488 -10.874 6.207 1.00 63.24 C ATOM 210 CG GLN A 14 0.275 -11.193 7.482 1.00 3.33 C ATOM 211 CD GLN A 14 -0.001 -12.593 7.993 1.00 0.04 C ATOM 212 OE1 GLN A 14 0.200 -13.577 7.281 1.00 75.10 O ATOM 213 NE2 GLN A 14 -0.464 -12.690 9.234 1.00 1.02 N ATOM 0 H GLN A 14 -2.030 -10.398 4.345 1.00 24.42 H new ATOM 0 HA GLN A 14 -2.393 -11.664 6.810 1.00 41.43 H new ATOM 0 HB2 GLN A 14 -0.306 -11.663 5.477 1.00 63.24 H new ATOM 0 HB3 GLN A 14 -0.097 -9.950 5.781 1.00 63.24 H new ATOM 0 HG2 GLN A 14 1.344 -11.081 7.299 1.00 3.33 H new ATOM 0 HG3 GLN A 14 0.006 -10.470 8.252 1.00 3.33 H new ATOM 0 HE21 GLN A 14 -0.616 -11.848 9.789 1.00 1.02 H new ATOM 0 HE22 GLN A 14 -0.668 -13.607 9.632 1.00 1.02 H new ATOM 222 N LYS A 15 -2.091 -8.376 6.999 1.00 10.32 N ATOM 223 CA LYS A 15 -2.324 -7.226 7.866 1.00 72.45 C ATOM 224 C LYS A 15 -3.737 -7.255 8.439 1.00 33.11 C ATOM 225 O LYS A 15 -3.930 -7.109 9.646 1.00 64.24 O ATOM 226 CB LYS A 15 -2.103 -5.925 7.091 1.00 0.13 C ATOM 227 CG LYS A 15 -2.237 -4.678 7.948 1.00 40.45 C ATOM 228 CD LYS A 15 -2.703 -3.486 7.128 1.00 71.01 C ATOM 229 CE LYS A 15 -4.213 -3.490 6.948 1.00 15.22 C ATOM 230 NZ LYS A 15 -4.911 -2.856 8.101 1.00 2.31 N ATOM 0 H LYS A 15 -1.780 -8.138 6.057 1.00 10.32 H new ATOM 0 HA LYS A 15 -1.615 -7.275 8.692 1.00 72.45 H new ATOM 0 HB2 LYS A 15 -1.110 -5.943 6.643 1.00 0.13 H new ATOM 0 HB3 LYS A 15 -2.821 -5.873 6.273 1.00 0.13 H new ATOM 0 HG2 LYS A 15 -2.945 -4.865 8.756 1.00 40.45 H new ATOM 0 HG3 LYS A 15 -1.278 -4.449 8.412 1.00 40.45 H new ATOM 0 HD2 LYS A 15 -2.397 -2.563 7.620 1.00 71.01 H new ATOM 0 HD3 LYS A 15 -2.219 -3.503 6.152 1.00 71.01 H new ATOM 0 HE2 LYS A 15 -4.471 -2.960 6.031 1.00 15.22 H new ATOM 0 HE3 LYS A 15 -4.562 -4.516 6.832 1.00 15.22 H new ATOM 0 HZ1 LYS A 15 -5.938 -2.879 7.940 1.00 2.31 H new ATOM 0 HZ2 LYS A 15 -4.686 -3.377 8.972 1.00 2.31 H new ATOM 0 HZ3 LYS A 15 -4.597 -1.869 8.197 1.00 2.31 H new ATOM 244 N GLU A 16 -4.722 -7.445 7.566 1.00 23.52 N ATOM 245 CA GLU A 16 -6.117 -7.494 7.988 1.00 42.12 C ATOM 246 C GLU A 16 -6.322 -8.552 9.068 1.00 74.33 C ATOM 247 O GLU A 16 -5.586 -9.535 9.137 1.00 24.04 O ATOM 248 CB GLU A 16 -7.024 -7.787 6.791 1.00 34.34 C ATOM 249 CG GLU A 16 -8.402 -7.155 6.903 1.00 64.14 C ATOM 250 CD GLU A 16 -9.383 -8.025 7.663 1.00 32.14 C ATOM 251 OE1 GLU A 16 -9.362 -9.258 7.462 1.00 11.44 O ATOM 252 OE2 GLU A 16 -10.172 -7.474 8.459 1.00 32.20 O ATOM 0 H GLU A 16 -4.580 -7.567 6.563 1.00 23.52 H new ATOM 0 HA GLU A 16 -6.379 -6.521 8.404 1.00 42.12 H new ATOM 0 HB2 GLU A 16 -6.541 -7.427 5.883 1.00 34.34 H new ATOM 0 HB3 GLU A 16 -7.136 -8.866 6.686 1.00 34.34 H new ATOM 0 HG2 GLU A 16 -8.315 -6.190 7.402 1.00 64.14 H new ATOM 0 HG3 GLU A 16 -8.792 -6.963 5.903 1.00 64.14 H new ATOM 259 N GLY A 17 -7.330 -8.343 9.910 1.00 51.35 N ATOM 260 CA GLY A 17 -7.615 -9.286 10.975 1.00 2.32 C ATOM 261 C GLY A 17 -7.158 -8.784 12.331 1.00 62.13 C ATOM 262 O GLY A 17 -7.974 -8.555 13.224 1.00 54.32 O ATOM 0 H GLY A 17 -7.954 -7.537 9.873 1.00 51.35 H new ATOM 0 HA2 GLY A 17 -8.687 -9.482 11.006 1.00 2.32 H new ATOM 0 HA3 GLY A 17 -7.124 -10.234 10.758 1.00 2.32 H new ATOM 266 N LEU A 18 -5.850 -8.615 12.487 1.00 45.45 N ATOM 267 CA LEU A 18 -5.284 -8.138 13.744 1.00 32.42 C ATOM 268 C LEU A 18 -4.472 -6.865 13.529 1.00 73.13 C ATOM 269 O LEU A 18 -4.899 -5.774 13.904 1.00 13.52 O ATOM 270 CB LEU A 18 -4.402 -9.219 14.371 1.00 31.34 C ATOM 271 CG LEU A 18 -4.209 -9.133 15.886 1.00 42.23 C ATOM 272 CD1 LEU A 18 -3.883 -10.502 16.461 1.00 32.24 C ATOM 273 CD2 LEU A 18 -3.112 -8.134 16.227 1.00 34.22 C ATOM 0 H LEU A 18 -5.161 -8.801 11.758 1.00 45.45 H new ATOM 0 HA LEU A 18 -6.107 -7.911 14.421 1.00 32.42 H new ATOM 0 HB2 LEU A 18 -4.831 -10.192 14.134 1.00 31.34 H new ATOM 0 HB3 LEU A 18 -3.421 -9.179 13.897 1.00 31.34 H new ATOM 0 HG LEU A 18 -5.141 -8.787 16.333 1.00 42.23 H new ATOM 0 HD11 LEU A 18 -3.749 -10.421 17.540 1.00 32.24 H new ATOM 0 HD12 LEU A 18 -4.701 -11.190 16.247 1.00 32.24 H new ATOM 0 HD13 LEU A 18 -2.965 -10.877 16.009 1.00 32.24 H new ATOM 0 HD21 LEU A 18 -2.988 -8.085 17.309 1.00 34.22 H new ATOM 0 HD22 LEU A 18 -2.176 -8.451 15.768 1.00 34.22 H new ATOM 0 HD23 LEU A 18 -3.386 -7.149 15.849 1.00 34.22 H new TER 285 LEU A 18