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 33:sc= 0.358 USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -1.57! (180deg=-2.35) USER MOD ----------------------------------------------------------------- ATOM 36 N SER A 4 -12.194 2.117 -0.919 1.00 0.00 N ATOM 37 CA SER A 4 -12.008 2.521 0.469 1.00 0.00 C ATOM 38 C SER A 4 -10.723 1.911 1.005 1.00 0.00 C ATOM 39 O SER A 4 -9.990 2.528 1.778 1.00 0.00 O ATOM 40 CB SER A 4 -13.198 2.078 1.322 1.00 0.00 C ATOM 41 OG SER A 4 -14.421 2.282 0.637 1.00 0.00 O ATOM 0 HA SER A 4 -11.940 3.608 0.516 1.00 0.00 H new ATOM 0 HB2 SER A 4 -13.093 1.024 1.579 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.205 2.635 2.259 1.00 0.00 H new ATOM 0 HG SER A 4 -14.282 2.159 -0.325 1.00 0.00 H new ATOM 47 N VAL A 5 -10.466 0.687 0.566 1.00 0.00 N ATOM 48 CA VAL A 5 -9.280 -0.053 0.960 1.00 0.00 C ATOM 49 C VAL A 5 -8.070 0.422 0.180 1.00 0.00 C ATOM 50 O VAL A 5 -6.947 0.393 0.677 1.00 0.00 O ATOM 51 CB VAL A 5 -9.449 -1.540 0.670 1.00 0.00 C ATOM 52 CG1 VAL A 5 -8.374 -2.354 1.373 1.00 0.00 C ATOM 53 CG2 VAL A 5 -10.841 -2.022 1.055 1.00 0.00 C ATOM 0 H VAL A 5 -11.077 0.180 -0.075 1.00 0.00 H new ATOM 0 HA VAL A 5 -9.139 0.114 2.028 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.335 -1.687 -0.404 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.515 -3.412 1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.391 -2.038 1.023 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.444 -2.196 2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.931 -3.086 0.836 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -11.002 -1.855 2.120 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.588 -1.470 0.484 1.00 0.00 H new ATOM 63 N PHE A 6 -8.314 0.855 -1.058 1.00 0.00 N ATOM 64 CA PHE A 6 -7.251 1.344 -1.932 1.00 0.00 C ATOM 65 C PHE A 6 -6.282 2.236 -1.158 1.00 0.00 C ATOM 66 O PHE A 6 -5.111 2.363 -1.515 1.00 0.00 O ATOM 67 CB PHE A 6 -7.861 2.099 -3.124 1.00 0.00 C ATOM 68 CG PHE A 6 -7.664 3.592 -3.091 1.00 0.00 C ATOM 69 CD1 PHE A 6 -8.171 4.350 -2.048 1.00 0.00 C ATOM 70 CD2 PHE A 6 -6.971 4.233 -4.105 1.00 0.00 C ATOM 71 CE1 PHE A 6 -7.990 5.720 -2.017 1.00 0.00 C ATOM 72 CE2 PHE A 6 -6.787 5.603 -4.080 1.00 0.00 C ATOM 73 CZ PHE A 6 -7.297 6.347 -3.034 1.00 0.00 C ATOM 0 H PHE A 6 -9.243 0.876 -1.478 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.687 0.492 -2.311 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.426 1.709 -4.044 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.930 1.888 -3.162 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.714 3.865 -1.250 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.570 3.656 -4.925 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.390 6.300 -1.198 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.245 6.091 -4.877 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.154 7.417 -3.011 1.00 0.00 H new ATOM 83 N GLY A 7 -6.786 2.838 -0.086 1.00 0.00 N ATOM 84 CA GLY A 7 -5.960 3.697 0.739 1.00 0.00 C ATOM 85 C GLY A 7 -4.941 2.901 1.526 1.00 0.00 C ATOM 86 O GLY A 7 -3.795 3.323 1.685 1.00 0.00 O ATOM 0 H GLY A 7 -7.753 2.746 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.447 4.424 0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.592 4.260 1.426 1.00 0.00 H new ATOM 90 N ARG A 8 -5.363 1.737 2.007 1.00 0.00 N ATOM 91 CA ARG A 8 -4.490 0.857 2.769 1.00 0.00 C ATOM 92 C ARG A 8 -3.522 0.140 1.837 1.00 0.00 C ATOM 93 O ARG A 8 -2.309 0.169 2.043 1.00 0.00 O ATOM 94 CB ARG A 8 -5.311 -0.171 3.554 1.00 0.00 C ATOM 95 CG ARG A 8 -6.610 0.379 4.123 1.00 0.00 C ATOM 96 CD ARG A 8 -6.368 1.624 4.960 1.00 0.00 C ATOM 97 NE ARG A 8 -5.480 1.358 6.090 1.00 0.00 N ATOM 98 CZ ARG A 8 -5.437 2.103 7.193 1.00 0.00 C ATOM 99 NH1 ARG A 8 -6.225 3.163 7.320 1.00 0.00 N ATOM 100 NH2 ARG A 8 -4.601 1.786 8.172 1.00 0.00 N ATOM 0 H ARG A 8 -6.310 1.381 1.881 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.924 1.465 3.475 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.540 -1.013 2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.703 -0.558 4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.295 0.614 3.308 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.092 -0.384 4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.935 2.404 4.334 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.321 2.004 5.329 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.856 0.554 6.030 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.870 3.412 6.570 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.186 3.729 8.168 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.992 0.973 8.080 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.567 2.355 9.018 1.00 0.00 H new ATOM 114 N LEU A 9 -4.067 -0.502 0.804 1.00 0.00 N ATOM 115 CA LEU A 9 -3.245 -1.225 -0.164 1.00 0.00 C ATOM 116 C LEU A 9 -2.101 -0.351 -0.674 1.00 0.00 C ATOM 117 O LEU A 9 -0.984 -0.825 -0.873 1.00 0.00 O ATOM 118 CB LEU A 9 -4.101 -1.698 -1.340 1.00 0.00 C ATOM 119 CG LEU A 9 -4.812 -3.038 -1.127 1.00 0.00 C ATOM 120 CD1 LEU A 9 -6.291 -2.820 -0.851 1.00 0.00 C ATOM 121 CD2 LEU A 9 -4.622 -3.943 -2.336 1.00 0.00 C ATOM 0 H LEU A 9 -5.069 -0.536 0.617 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.818 -2.092 0.340 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.851 -0.936 -1.553 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.467 -1.777 -2.223 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.369 -3.527 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.779 -3.783 -0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.408 -2.212 0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.748 -2.309 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.134 -4.890 -2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.037 -3.460 -3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.559 -4.128 -2.489 1.00 0.00 H new ATOM 133 N ALA A 10 -2.393 0.932 -0.874 1.00 0.00 N ATOM 134 CA ALA A 10 -1.406 1.900 -1.358 1.00 0.00 C ATOM 135 C ALA A 10 -0.077 1.792 -0.612 1.00 0.00 C ATOM 136 O ALA A 10 0.960 2.229 -1.111 1.00 0.00 O ATOM 137 CB ALA A 10 -1.960 3.311 -1.236 1.00 0.00 C ATOM 0 H ALA A 10 -3.317 1.331 -0.706 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.210 1.671 -2.406 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.220 4.025 -1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.869 3.398 -1.831 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.188 3.523 -0.192 1.00 0.00 H new ATOM 143 N ARG A 11 -0.115 1.220 0.584 1.00 0.00 N ATOM 144 CA ARG A 11 1.076 1.069 1.398 1.00 0.00 C ATOM 145 C ARG A 11 1.793 -0.241 1.076 1.00 0.00 C ATOM 146 O ARG A 11 3.014 -0.266 0.946 1.00 0.00 O ATOM 147 CB ARG A 11 0.699 1.179 2.892 1.00 0.00 C ATOM 148 CG ARG A 11 0.995 -0.049 3.752 1.00 0.00 C ATOM 149 CD ARG A 11 -0.215 -0.460 4.573 1.00 0.00 C ATOM 150 NE ARG A 11 -1.139 -1.284 3.799 1.00 0.00 N ATOM 151 CZ ARG A 11 -2.027 -2.115 4.341 1.00 0.00 C ATOM 152 NH1 ARG A 11 -2.119 -2.233 5.660 1.00 0.00 N ATOM 153 NH2 ARG A 11 -2.826 -2.830 3.562 1.00 0.00 N ATOM 0 H ARG A 11 -0.965 0.852 1.011 1.00 0.00 H new ATOM 0 HA ARG A 11 1.777 1.872 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.228 2.032 3.318 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.366 1.398 2.962 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.300 -0.877 3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.832 0.165 4.417 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.113 -1.011 5.454 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.733 0.431 4.929 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.102 -1.219 2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.507 -1.685 6.265 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.802 -2.871 6.069 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.760 -2.744 2.548 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.506 -3.467 3.977 1.00 0.00 H new ATOM 167 N ILE A 12 1.037 -1.330 0.940 1.00 0.00 N ATOM 168 CA ILE A 12 1.647 -2.621 0.634 1.00 0.00 C ATOM 169 C ILE A 12 2.455 -2.551 -0.652 1.00 0.00 C ATOM 170 O ILE A 12 3.484 -3.214 -0.786 1.00 0.00 O ATOM 171 CB ILE A 12 0.619 -3.755 0.517 1.00 0.00 C ATOM 172 CG1 ILE A 12 -0.385 -3.480 -0.605 1.00 0.00 C ATOM 173 CG2 ILE A 12 -0.101 -3.960 1.842 1.00 0.00 C ATOM 174 CD1 ILE A 12 -0.740 -4.710 -1.412 1.00 0.00 C ATOM 0 H ILE A 12 0.022 -1.345 1.035 1.00 0.00 H new ATOM 0 HA ILE A 12 2.303 -2.847 1.475 1.00 0.00 H new ATOM 0 HB ILE A 12 1.156 -4.670 0.267 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.295 -3.063 -0.173 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.027 -2.723 -1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.826 -4.768 1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.624 -4.218 2.614 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.617 -3.042 2.121 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.456 -4.441 -2.189 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.161 -5.115 -1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.181 -5.461 -0.756 1.00 0.00 H new ATOM 186 N LEU A 13 2.006 -1.719 -1.581 1.00 0.00 N ATOM 187 CA LEU A 13 2.727 -1.544 -2.839 1.00 0.00 C ATOM 188 C LEU A 13 4.035 -0.844 -2.543 1.00 0.00 C ATOM 189 O LEU A 13 5.032 -1.035 -3.237 1.00 0.00 O ATOM 190 CB LEU A 13 1.924 -0.750 -3.878 1.00 0.00 C ATOM 191 CG LEU A 13 0.809 0.136 -3.324 1.00 0.00 C ATOM 192 CD1 LEU A 13 0.784 1.477 -4.043 1.00 0.00 C ATOM 193 CD2 LEU A 13 -0.532 -0.571 -3.461 1.00 0.00 C ATOM 0 H LEU A 13 1.157 -1.160 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 13 2.901 -2.528 -3.274 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.615 -0.122 -4.441 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.485 -1.454 -4.585 1.00 0.00 H new ATOM 0 HG LEU A 13 1.001 0.322 -2.267 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.017 2.094 -3.635 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.739 1.983 -3.903 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.611 1.316 -5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.322 0.067 -3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.728 -0.779 -4.513 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.508 -1.508 -2.904 1.00 0.00 H new ATOM 205 N GLY A 14 4.027 -0.052 -1.475 1.00 0.00 N ATOM 206 CA GLY A 14 5.228 0.636 -1.066 1.00 0.00 C ATOM 207 C GLY A 14 6.027 -0.199 -0.082 1.00 0.00 C ATOM 208 O GLY A 14 7.192 0.079 0.167 1.00 0.00 O ATOM 0 H GLY A 14 3.210 0.122 -0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.840 0.858 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.967 1.591 -0.610 1.00 0.00 H new ATOM 212 N ARG A 15 5.382 -1.231 0.473 1.00 0.00 N ATOM 213 CA ARG A 15 6.017 -2.133 1.439 1.00 0.00 C ATOM 214 C ARG A 15 6.457 -3.431 0.766 1.00 0.00 C ATOM 215 O ARG A 15 6.554 -4.476 1.411 1.00 0.00 O ATOM 216 CB ARG A 15 5.064 -2.437 2.593 1.00 0.00 C ATOM 217 CG ARG A 15 5.066 -1.372 3.676 1.00 0.00 C ATOM 218 CD ARG A 15 4.404 -0.091 3.194 1.00 0.00 C ATOM 219 NE ARG A 15 4.734 1.055 4.041 1.00 0.00 N ATOM 220 CZ ARG A 15 4.343 1.186 5.307 1.00 0.00 C ATOM 221 NH1 ARG A 15 3.601 0.249 5.884 1.00 0.00 N ATOM 222 NH2 ARG A 15 4.694 2.261 6.000 1.00 0.00 N ATOM 0 H ARG A 15 4.411 -1.463 0.266 1.00 0.00 H new ATOM 0 HA ARG A 15 6.901 -1.634 1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.053 -2.543 2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.336 -3.395 3.036 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.543 -1.745 4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.091 -1.162 3.980 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.717 0.114 2.170 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.323 -0.228 3.176 1.00 0.00 H new ATOM 0 HE ARG A 15 5.300 1.801 3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.326 -0.580 5.357 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.306 0.358 6.854 1.00 0.00 H new ATOM 0 HH21 ARG A 15 5.263 2.986 5.563 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.395 2.363 6.970 1.00 0.00 H new ATOM 236 N VAL A 16 6.729 -3.352 -0.527 1.00 0.00 N ATOM 237 CA VAL A 16 7.167 -4.509 -1.299 1.00 0.00 C ATOM 238 C VAL A 16 8.596 -4.275 -1.685 1.00 0.00 C ATOM 239 O VAL A 16 9.481 -5.090 -1.427 1.00 0.00 O ATOM 240 CB VAL A 16 6.300 -4.751 -2.555 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.340 -3.555 -3.490 1.00 0.00 C ATOM 242 CG2 VAL A 16 6.748 -6.013 -3.276 1.00 0.00 C ATOM 0 H VAL A 16 6.654 -2.492 -1.070 1.00 0.00 H new ATOM 0 HA VAL A 16 7.063 -5.405 -0.688 1.00 0.00 H new ATOM 0 HB VAL A 16 5.268 -4.885 -2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.721 -3.756 -4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.961 -2.675 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.367 -3.375 -3.807 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.127 -6.168 -4.158 1.00 0.00 H new ATOM 0 HG22 VAL A 16 7.790 -5.908 -3.580 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.649 -6.868 -2.608 1.00 0.00 H new ATOM 252 N ILE A 17 8.817 -3.084 -2.213 1.00 0.00 N ATOM 253 CA ILE A 17 10.133 -2.643 -2.534 1.00 0.00 C ATOM 254 C ILE A 17 10.131 -1.143 -2.384 1.00 0.00 C ATOM 255 O ILE A 17 9.998 -0.394 -3.352 1.00 0.00 O ATOM 256 CB ILE A 17 10.542 -3.019 -3.974 1.00 0.00 C ATOM 257 CG1 ILE A 17 10.435 -4.531 -4.186 1.00 0.00 C ATOM 258 CG2 ILE A 17 11.956 -2.538 -4.267 1.00 0.00 C ATOM 259 CD1 ILE A 17 11.406 -5.330 -3.345 1.00 0.00 C ATOM 0 H ILE A 17 8.082 -2.409 -2.425 1.00 0.00 H new ATOM 0 HA ILE A 17 10.852 -3.124 -1.871 1.00 0.00 H new ATOM 0 HB ILE A 17 9.859 -2.527 -4.666 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.419 -4.851 -3.955 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.609 -4.755 -5.238 1.00 0.00 H new ATOM 0 HG21 ILE A 17 12.229 -2.811 -5.286 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.002 -1.455 -4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 17 12.651 -3.004 -3.568 1.00 0.00 H new ATOM 0 HD11 ILE A 17 11.273 -6.393 -3.547 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.427 -5.038 -3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.218 -5.135 -2.289 1.00 0.00 H new ATOM 271 N PRO A 18 10.308 -0.702 -1.144 1.00 0.00 N ATOM 272 CA PRO A 18 10.366 0.669 -0.765 1.00 0.00 C ATOM 273 C PRO A 18 11.804 1.153 -0.790 1.00 0.00 C ATOM 274 O PRO A 18 12.726 0.406 -1.120 1.00 0.00 O ATOM 275 CB PRO A 18 9.803 0.685 0.669 1.00 0.00 C ATOM 276 CG PRO A 18 9.624 -0.755 1.034 1.00 0.00 C ATOM 277 CD PRO A 18 10.451 -1.509 0.044 1.00 0.00 C ATOM 0 HA PRO A 18 9.807 1.323 -1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.487 1.184 1.356 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.857 1.224 0.715 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.956 -0.948 2.054 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.576 -1.049 0.979 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.491 -1.590 0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.083 -2.524 -0.106 1.00 0.00 H new ATOM 285 N LYS A 19 11.975 2.394 -0.440 1.00 0.00 N ATOM 286 CA LYS A 19 13.291 3.021 -0.406 1.00 0.00 C ATOM 287 C LYS A 19 14.183 2.360 0.640 1.00 0.00 C ATOM 288 O LYS A 19 15.406 2.329 0.497 1.00 0.00 O ATOM 289 CB LYS A 19 13.160 4.516 -0.110 1.00 0.00 C ATOM 290 CG LYS A 19 12.541 4.816 1.247 1.00 0.00 C ATOM 291 CD LYS A 19 13.392 5.789 2.050 1.00 0.00 C ATOM 292 CE LYS A 19 14.136 5.086 3.175 1.00 0.00 C ATOM 293 NZ LYS A 19 15.581 4.908 2.860 1.00 0.00 N1+ ATOM 0 H LYS A 19 11.212 3.013 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 19 13.752 2.891 -1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.147 4.976 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.553 4.980 -0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.544 5.233 1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.423 3.888 1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.108 6.278 1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.757 6.571 2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.033 5.663 4.094 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.682 4.112 3.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.136 4.952 3.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.726 3.984 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.892 5.663 2.216 1.00 0.00 H new ATOM 307 N VAL A 20 13.565 1.831 1.692 1.00 0.00 N ATOM 308 CA VAL A 20 14.305 1.171 2.760 1.00 0.00 C ATOM 309 C VAL A 20 15.266 2.138 3.442 1.00 0.00 C ATOM 310 O VAL A 20 16.363 2.369 2.890 1.00 0.00 O ATOM 311 CB VAL A 20 15.101 -0.037 2.231 1.00 0.00 C ATOM 312 CG1 VAL A 20 15.692 -0.835 3.384 1.00 0.00 C ATOM 313 CG2 VAL A 20 14.219 -0.918 1.359 1.00 0.00 C ATOM 314 OXT VAL A 20 14.915 2.657 4.522 1.00 0.00 O ATOM 0 H VAL A 20 12.554 1.847 1.827 1.00 0.00 H new ATOM 0 HA VAL A 20 13.569 0.822 3.484 1.00 0.00 H new ATOM 0 HB VAL A 20 15.923 0.334 1.618 1.00 0.00 H new ATOM 0 HG11 VAL A 20 16.251 -1.684 2.990 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.361 -0.198 3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.889 -1.196 4.026 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.799 -1.766 0.995 1.00 0.00 H new ATOM 0 HG22 VAL A 20 13.374 -1.281 1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 20 13.851 -0.339 0.512 1.00 0.00 H new