USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 155 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 4 SER OG : rot 30:sc= 0.537 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= -1.45 (180deg=-1.82) USER MOD ----------------------------------------------------------------- ATOM 36 N SER A 4 -12.286 2.263 -1.131 1.00 0.00 N ATOM 37 CA SER A 4 -12.029 2.883 0.164 1.00 0.00 C ATOM 38 C SER A 4 -10.771 2.289 0.776 1.00 0.00 C ATOM 39 O SER A 4 -10.014 2.966 1.470 1.00 0.00 O ATOM 40 CB SER A 4 -13.221 2.681 1.101 1.00 0.00 C ATOM 41 OG SER A 4 -14.431 2.578 0.371 1.00 0.00 O ATOM 0 HA SER A 4 -11.885 3.954 0.020 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.073 1.779 1.694 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.284 3.515 1.800 1.00 0.00 H new ATOM 0 HG SER A 4 -14.249 2.191 -0.511 1.00 0.00 H new ATOM 47 N VAL A 5 -10.561 1.011 0.492 1.00 0.00 N ATOM 48 CA VAL A 5 -9.401 0.283 0.978 1.00 0.00 C ATOM 49 C VAL A 5 -8.156 0.728 0.238 1.00 0.00 C ATOM 50 O VAL A 5 -7.049 0.667 0.767 1.00 0.00 O ATOM 51 CB VAL A 5 -9.561 -1.212 0.740 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.505 -1.999 1.500 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.963 -1.681 1.106 1.00 0.00 C ATOM 0 H VAL A 5 -11.191 0.451 -0.082 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.312 0.487 2.045 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.417 -1.398 -0.324 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.641 -3.064 1.314 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.513 -1.695 1.164 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.603 -1.802 2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.047 -2.753 0.925 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.152 -1.475 2.159 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.695 -1.152 0.496 1.00 0.00 H new ATOM 63 N PHE A 6 -8.357 1.177 -1.002 1.00 0.00 N ATOM 64 CA PHE A 6 -7.266 1.650 -1.848 1.00 0.00 C ATOM 65 C PHE A 6 -6.287 2.501 -1.041 1.00 0.00 C ATOM 66 O PHE A 6 -5.106 2.601 -1.376 1.00 0.00 O ATOM 67 CB PHE A 6 -7.839 2.444 -3.033 1.00 0.00 C ATOM 68 CG PHE A 6 -7.570 3.926 -2.981 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.654 4.507 -3.843 1.00 0.00 C ATOM 70 CD2 PHE A 6 -8.233 4.733 -2.070 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.404 5.866 -3.798 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.987 6.092 -2.020 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.072 6.659 -2.885 1.00 0.00 C ATOM 0 H PHE A 6 -9.275 1.222 -1.444 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.717 0.791 -2.234 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.422 2.044 -3.957 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.916 2.284 -3.074 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.129 3.891 -4.558 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.950 4.295 -1.391 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.688 6.307 -4.475 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.510 6.710 -1.305 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.879 7.721 -2.848 1.00 0.00 H new ATOM 83 N GLY A 7 -6.790 3.096 0.036 1.00 0.00 N ATOM 84 CA GLY A 7 -5.951 3.915 0.890 1.00 0.00 C ATOM 85 C GLY A 7 -4.920 3.082 1.623 1.00 0.00 C ATOM 86 O GLY A 7 -3.760 3.475 1.743 1.00 0.00 O ATOM 0 H GLY A 7 -7.764 3.025 0.332 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.447 4.672 0.288 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.573 4.444 1.612 1.00 0.00 H new ATOM 90 N ARG A 8 -5.346 1.917 2.100 1.00 0.00 N ATOM 91 CA ARG A 8 -4.456 1.010 2.811 1.00 0.00 C ATOM 92 C ARG A 8 -3.524 0.304 1.832 1.00 0.00 C ATOM 93 O ARG A 8 -2.306 0.434 1.927 1.00 0.00 O ATOM 94 CB ARG A 8 -5.262 -0.021 3.603 1.00 0.00 C ATOM 95 CG ARG A 8 -5.588 0.418 5.023 1.00 0.00 C ATOM 96 CD ARG A 8 -7.036 0.867 5.153 1.00 0.00 C ATOM 97 NE ARG A 8 -7.146 2.315 5.311 1.00 0.00 N ATOM 98 CZ ARG A 8 -8.264 3.003 5.087 1.00 0.00 C ATOM 99 NH1 ARG A 8 -9.369 2.378 4.699 1.00 0.00 N ATOM 100 NH2 ARG A 8 -8.278 4.318 5.252 1.00 0.00 N ATOM 0 H ARG A 8 -6.304 1.580 2.006 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.856 1.595 3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.192 -0.227 3.073 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.703 -0.956 3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.399 -0.406 5.711 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.926 1.234 5.313 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.593 0.555 4.270 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.494 0.373 6.010 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.318 2.829 5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.364 1.366 4.571 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.223 2.910 4.529 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.432 4.804 5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.135 4.844 5.080 1.00 0.00 H new ATOM 114 N LEU A 9 -4.101 -0.433 0.879 1.00 0.00 N ATOM 115 CA LEU A 9 -3.308 -1.149 -0.125 1.00 0.00 C ATOM 116 C LEU A 9 -2.175 -0.271 -0.658 1.00 0.00 C ATOM 117 O LEU A 9 -1.109 -0.763 -1.024 1.00 0.00 O ATOM 118 CB LEU A 9 -4.200 -1.603 -1.283 1.00 0.00 C ATOM 119 CG LEU A 9 -4.779 -3.012 -1.140 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.180 -2.953 -0.550 1.00 0.00 C ATOM 121 CD2 LEU A 9 -4.793 -3.723 -2.486 1.00 0.00 C ATOM 0 H LEU A 9 -5.110 -0.550 0.781 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.871 -2.024 0.355 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.024 -0.897 -1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.623 -1.556 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.143 -3.580 -0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.578 -3.963 -0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.141 -2.484 0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.826 -2.369 -1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.208 -4.724 -2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.406 -3.159 -3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.775 -3.796 -2.869 1.00 0.00 H new ATOM 133 N ALA A 10 -2.422 1.033 -0.685 1.00 0.00 N ATOM 134 CA ALA A 10 -1.443 2.009 -1.158 1.00 0.00 C ATOM 135 C ALA A 10 -0.074 1.814 -0.505 1.00 0.00 C ATOM 136 O ALA A 10 0.941 2.273 -1.030 1.00 0.00 O ATOM 137 CB ALA A 10 -1.953 3.417 -0.892 1.00 0.00 C ATOM 0 H ALA A 10 -3.304 1.445 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.315 1.858 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.220 4.142 -1.246 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.896 3.568 -1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.109 3.551 0.178 1.00 0.00 H new ATOM 143 N ARG A 11 -0.051 1.150 0.648 1.00 0.00 N ATOM 144 CA ARG A 11 1.187 0.919 1.370 1.00 0.00 C ATOM 145 C ARG A 11 1.861 -0.367 0.911 1.00 0.00 C ATOM 146 O ARG A 11 3.072 -0.397 0.719 1.00 0.00 O ATOM 147 CB ARG A 11 0.930 0.908 2.892 1.00 0.00 C ATOM 148 CG ARG A 11 0.814 -0.474 3.536 1.00 0.00 C ATOM 149 CD ARG A 11 -0.633 -0.921 3.640 1.00 0.00 C ATOM 150 NE ARG A 11 -1.471 0.101 4.265 1.00 0.00 N ATOM 151 CZ ARG A 11 -1.832 0.091 5.549 1.00 0.00 C ATOM 152 NH1 ARG A 11 -1.414 -0.874 6.361 1.00 0.00 N ATOM 153 NH2 ARG A 11 -2.607 1.056 6.026 1.00 0.00 N ATOM 0 H ARG A 11 -0.880 0.764 1.099 1.00 0.00 H new ATOM 0 HA ARG A 11 1.870 1.739 1.148 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.739 1.450 3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.011 1.459 3.090 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.378 -1.198 2.949 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.261 -0.452 4.530 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.016 -1.147 2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.689 -1.842 4.220 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.801 0.871 3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.812 -1.616 6.004 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.695 -0.873 7.341 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.926 1.805 5.411 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.884 1.049 7.008 1.00 0.00 H new ATOM 167 N ILE A 12 1.082 -1.434 0.740 1.00 0.00 N ATOM 168 CA ILE A 12 1.655 -2.707 0.313 1.00 0.00 C ATOM 169 C ILE A 12 2.448 -2.546 -0.973 1.00 0.00 C ATOM 170 O ILE A 12 3.470 -3.204 -1.167 1.00 0.00 O ATOM 171 CB ILE A 12 0.600 -3.803 0.110 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.443 -3.378 -0.925 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.067 -4.156 1.432 1.00 0.00 C ATOM 174 CD1 ILE A 12 -1.000 -4.532 -1.729 1.00 0.00 C ATOM 0 H ILE A 12 0.073 -1.443 0.887 1.00 0.00 H new ATOM 0 HA ILE A 12 2.314 -3.019 1.123 1.00 0.00 H new ATOM 0 HB ILE A 12 1.106 -4.691 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.263 -2.871 -0.416 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.006 -2.654 -1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.812 -4.935 1.267 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.685 -4.516 2.134 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.553 -3.271 1.842 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.733 -4.157 -2.443 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.190 -5.026 -2.266 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.478 -5.246 -1.058 1.00 0.00 H new ATOM 186 N LEU A 13 1.998 -1.642 -1.833 1.00 0.00 N ATOM 187 CA LEU A 13 2.713 -1.383 -3.078 1.00 0.00 C ATOM 188 C LEU A 13 4.043 -0.742 -2.737 1.00 0.00 C ATOM 189 O LEU A 13 5.033 -0.906 -3.449 1.00 0.00 O ATOM 190 CB LEU A 13 1.925 -0.484 -4.042 1.00 0.00 C ATOM 191 CG LEU A 13 0.838 0.385 -3.411 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.847 1.779 -4.021 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.524 -0.270 -3.595 1.00 0.00 C ATOM 0 H LEU A 13 1.156 -1.083 -1.697 1.00 0.00 H new ATOM 0 HA LEU A 13 2.856 -2.333 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.630 0.168 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.463 -1.116 -4.800 1.00 0.00 H new ATOM 0 HG LEU A 13 1.040 0.480 -2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.066 2.383 -3.559 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.817 2.246 -3.848 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.664 1.708 -5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.293 0.356 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.731 -0.387 -4.659 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.525 -1.249 -3.116 1.00 0.00 H new ATOM 205 N GLY A 14 4.056 -0.027 -1.616 1.00 0.00 N ATOM 206 CA GLY A 14 5.273 0.607 -1.165 1.00 0.00 C ATOM 207 C GLY A 14 6.018 -0.254 -0.160 1.00 0.00 C ATOM 208 O GLY A 14 7.176 0.005 0.136 1.00 0.00 O ATOM 0 H GLY A 14 3.245 0.122 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.918 0.807 -2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.035 1.570 -0.713 1.00 0.00 H new ATOM 212 N ARG A 15 5.343 -1.282 0.361 1.00 0.00 N ATOM 213 CA ARG A 15 5.936 -2.199 1.340 1.00 0.00 C ATOM 214 C ARG A 15 6.388 -3.491 0.667 1.00 0.00 C ATOM 215 O ARG A 15 6.457 -4.544 1.300 1.00 0.00 O ATOM 216 CB ARG A 15 4.941 -2.513 2.457 1.00 0.00 C ATOM 217 CG ARG A 15 4.942 -1.487 3.578 1.00 0.00 C ATOM 218 CD ARG A 15 4.205 -0.221 3.172 1.00 0.00 C ATOM 219 NE ARG A 15 4.174 0.763 4.253 1.00 0.00 N ATOM 220 CZ ARG A 15 5.232 1.465 4.652 1.00 0.00 C ATOM 221 NH1 ARG A 15 6.404 1.313 4.049 1.00 0.00 N ATOM 222 NH2 ARG A 15 5.117 2.326 5.655 1.00 0.00 N ATOM 0 H ARG A 15 4.377 -1.502 0.119 1.00 0.00 H new ATOM 0 HA ARG A 15 6.807 -1.709 1.774 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.939 -2.575 2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.172 -3.494 2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.473 -1.914 4.465 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.969 -1.241 3.847 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.688 0.215 2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.185 -0.472 2.881 1.00 0.00 H new ATOM 0 HE ARG A 15 3.287 0.921 4.731 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.498 0.655 3.275 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.211 1.854 4.359 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.218 2.450 6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.928 2.864 5.961 1.00 0.00 H new ATOM 236 N VAL A 16 6.702 -3.397 -0.616 1.00 0.00 N ATOM 237 CA VAL A 16 7.158 -4.545 -1.390 1.00 0.00 C ATOM 238 C VAL A 16 8.598 -4.315 -1.733 1.00 0.00 C ATOM 239 O VAL A 16 9.473 -5.135 -1.452 1.00 0.00 O ATOM 240 CB VAL A 16 6.329 -4.765 -2.676 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.368 -3.536 -3.571 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.824 -5.992 -3.425 1.00 0.00 C ATOM 0 H VAL A 16 6.649 -2.529 -1.149 1.00 0.00 H new ATOM 0 HA VAL A 16 7.031 -5.447 -0.791 1.00 0.00 H new ATOM 0 HB VAL A 16 5.292 -4.933 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.776 -3.720 -4.468 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.957 -2.681 -3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.399 -3.324 -3.854 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.229 -6.132 -4.328 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.870 -5.854 -3.698 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.728 -6.871 -2.787 1.00 0.00 H new ATOM 252 N ILE A 17 8.838 -3.123 -2.246 1.00 0.00 N ATOM 253 CA ILE A 17 10.164 -2.686 -2.525 1.00 0.00 C ATOM 254 C ILE A 17 10.161 -1.188 -2.364 1.00 0.00 C ATOM 255 O ILE A 17 10.053 -0.430 -3.328 1.00 0.00 O ATOM 256 CB ILE A 17 10.621 -3.056 -3.952 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.538 -4.568 -4.168 1.00 0.00 C ATOM 258 CG2 ILE A 17 12.040 -2.562 -4.200 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.486 -5.359 -3.291 1.00 0.00 C ATOM 0 H ILE A 17 8.112 -2.444 -2.475 1.00 0.00 H new ATOM 0 HA ILE A 17 10.861 -3.176 -1.845 1.00 0.00 H new ATOM 0 HB ILE A 17 9.954 -2.569 -4.664 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.517 -4.899 -3.976 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.753 -4.790 -5.213 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.347 -2.831 -5.211 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.073 -1.478 -4.087 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.717 -3.023 -3.480 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.372 -6.423 -3.499 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.512 -5.057 -3.499 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.257 -5.167 -2.243 1.00 0.00 H new ATOM 271 N PRO A 18 10.308 -0.757 -1.115 1.00 0.00 N ATOM 272 CA PRO A 18 10.361 0.609 -0.724 1.00 0.00 C ATOM 273 C PRO A 18 11.802 1.084 -0.710 1.00 0.00 C ATOM 274 O PRO A 18 12.727 0.332 -1.018 1.00 0.00 O ATOM 275 CB PRO A 18 9.762 0.615 0.696 1.00 0.00 C ATOM 276 CG PRO A 18 9.586 -0.827 1.054 1.00 0.00 C ATOM 277 CD PRO A 18 10.423 -1.576 0.067 1.00 0.00 C ATOM 0 HA PRO A 18 9.821 1.272 -1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.425 1.118 1.401 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.810 1.146 0.720 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.911 -1.022 2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.539 -1.125 0.990 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.457 -1.669 0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.049 -2.586 -0.100 1.00 0.00 H new ATOM 285 N LYS A 19 11.972 2.321 -0.353 1.00 0.00 N ATOM 286 CA LYS A 19 13.291 2.938 -0.284 1.00 0.00 C ATOM 287 C LYS A 19 14.144 2.290 0.804 1.00 0.00 C ATOM 288 O LYS A 19 15.371 2.263 0.708 1.00 0.00 O ATOM 289 CB LYS A 19 13.160 4.440 -0.023 1.00 0.00 C ATOM 290 CG LYS A 19 12.524 4.771 1.318 1.00 0.00 C ATOM 291 CD LYS A 19 13.327 5.817 2.078 1.00 0.00 C ATOM 292 CE LYS A 19 13.938 5.241 3.346 1.00 0.00 C ATOM 293 NZ LYS A 19 15.385 4.934 3.177 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.207 2.945 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 19 13.786 2.784 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.149 4.896 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.565 4.888 -0.819 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.509 5.136 1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.447 3.864 1.918 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.118 6.206 1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.681 6.657 2.334 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.811 5.950 4.164 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.405 4.332 3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.731 4.421 4.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.518 4.346 2.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.918 5.821 3.070 1.00 0.00 H new ATOM 307 N VAL A 20 13.489 1.769 1.837 1.00 0.00 N ATOM 308 CA VAL A 20 14.192 1.121 2.938 1.00 0.00 C ATOM 309 C VAL A 20 15.139 2.094 3.633 1.00 0.00 C ATOM 310 O VAL A 20 16.306 2.193 3.200 1.00 0.00 O ATOM 311 CB VAL A 20 14.997 -0.099 2.453 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.540 -0.886 3.636 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.138 -0.985 1.563 1.00 0.00 C ATOM 314 OXT VAL A 20 14.704 2.750 4.603 1.00 0.00 O ATOM 0 H VAL A 20 12.474 1.783 1.934 1.00 0.00 H new ATOM 0 HA VAL A 20 13.432 0.788 3.644 1.00 0.00 H new ATOM 0 HB VAL A 20 15.843 0.257 1.865 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.106 -1.744 3.273 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.192 -0.246 4.230 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.711 -1.233 4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.723 -1.842 1.230 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.271 -1.334 2.125 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.803 -0.415 0.696 1.00 0.00 H new