USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 166 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 Set 1.1: A 18 LYS NZ :NH3+ 148:sc= -0.448 (180deg=-0.0149) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 171:sc= -1.91 (180deg=-1.28) USER MOD Single : A 1 ILE N :NH3+ -155:sc= -0.442 (180deg=-1.74!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 17.856 1.120 2.030 1.00 0.00 N ATOM 2 CA ILE A 1 16.934 0.060 1.544 1.00 0.00 C ATOM 3 C ILE A 1 15.522 0.603 1.361 1.00 0.00 C ATOM 4 O ILE A 1 14.844 0.939 2.332 1.00 0.00 O ATOM 5 CB ILE A 1 16.888 -1.132 2.520 1.00 0.00 C ATOM 6 CG1 ILE A 1 18.306 -1.583 2.878 1.00 0.00 C ATOM 7 CG2 ILE A 1 16.098 -2.282 1.915 1.00 0.00 C ATOM 8 CD1 ILE A 1 18.378 -2.401 4.149 1.00 0.00 C ATOM 0 H1 ILE A 1 18.831 0.885 1.754 1.00 0.00 H new ATOM 0 H2 ILE A 1 17.588 2.033 1.610 1.00 0.00 H new ATOM 0 H3 ILE A 1 17.795 1.184 3.066 1.00 0.00 H new ATOM 0 HA ILE A 1 17.319 -0.279 0.582 1.00 0.00 H new ATOM 0 HB ILE A 1 16.387 -0.814 3.434 1.00 0.00 H new ATOM 0 HG12 ILE A 1 18.710 -2.171 2.054 1.00 0.00 H new ATOM 0 HG13 ILE A 1 18.942 -0.704 2.985 1.00 0.00 H new ATOM 0 HG21 ILE A 1 16.075 -3.116 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 1 15.079 -1.954 1.707 1.00 0.00 H new ATOM 0 HG23 ILE A 1 16.573 -2.601 0.987 1.00 0.00 H new ATOM 0 HD11 ILE A 1 19.413 -2.686 4.340 1.00 0.00 H new ATOM 0 HD12 ILE A 1 18.004 -1.809 4.984 1.00 0.00 H new ATOM 0 HD13 ILE A 1 17.769 -3.298 4.039 1.00 0.00 H new ATOM 22 N ILE A 2 15.084 0.685 0.108 1.00 0.00 N ATOM 23 CA ILE A 2 13.750 1.187 -0.207 1.00 0.00 C ATOM 24 C ILE A 2 12.743 0.043 -0.303 1.00 0.00 C ATOM 25 O ILE A 2 11.944 -0.021 -1.238 1.00 0.00 O ATOM 26 CB ILE A 2 13.743 1.979 -1.532 1.00 0.00 C ATOM 27 CG1 ILE A 2 14.973 2.886 -1.621 1.00 0.00 C ATOM 28 CG2 ILE A 2 12.465 2.796 -1.655 1.00 0.00 C ATOM 29 CD1 ILE A 2 16.026 2.383 -2.585 1.00 0.00 C ATOM 0 H ILE A 2 15.634 0.410 -0.706 1.00 0.00 H new ATOM 0 HA ILE A 2 13.462 1.855 0.605 1.00 0.00 H new ATOM 0 HB ILE A 2 13.780 1.270 -2.359 1.00 0.00 H new ATOM 0 HG12 ILE A 2 14.658 3.883 -1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 2 15.416 2.983 -0.630 1.00 0.00 H new ATOM 0 HG21 ILE A 2 12.475 3.349 -2.594 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.603 2.129 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 2 12.400 3.497 -0.823 1.00 0.00 H new ATOM 0 HD11 ILE A 2 16.868 3.075 -2.597 1.00 0.00 H new ATOM 0 HD12 ILE A 2 16.369 1.398 -2.267 1.00 0.00 H new ATOM 0 HD13 ILE A 2 15.600 2.313 -3.586 1.00 0.00 H new ATOM 41 N GLY A 3 12.791 -0.862 0.669 1.00 0.00 N ATOM 42 CA GLY A 3 11.883 -1.994 0.675 1.00 0.00 C ATOM 43 C GLY A 3 10.625 -1.737 1.487 1.00 0.00 C ATOM 44 O GLY A 3 9.518 -1.977 1.007 1.00 0.00 O ATOM 0 H GLY A 3 13.443 -0.832 1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 3 11.605 -2.236 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 3 12.399 -2.865 1.079 1.00 0.00 H new ATOM 48 N PRO A 4 10.763 -1.254 2.735 1.00 0.00 N ATOM 49 CA PRO A 4 9.615 -0.977 3.606 1.00 0.00 C ATOM 50 C PRO A 4 8.616 -0.013 2.977 1.00 0.00 C ATOM 51 O PRO A 4 7.458 0.051 3.389 1.00 0.00 O ATOM 52 CB PRO A 4 10.247 -0.354 4.854 1.00 0.00 C ATOM 53 CG PRO A 4 11.660 -0.827 4.845 1.00 0.00 C ATOM 54 CD PRO A 4 12.043 -0.949 3.397 1.00 0.00 C ATOM 0 HA PRO A 4 9.041 -1.881 3.809 1.00 0.00 H new ATOM 0 HB2 PRO A 4 10.194 0.734 4.822 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.730 -0.672 5.759 1.00 0.00 H new ATOM 0 HG2 PRO A 4 12.311 -0.123 5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.755 -1.785 5.356 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.483 -0.027 3.018 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.776 -1.740 3.240 1.00 0.00 H new ATOM 62 N VAL A 5 9.070 0.730 1.979 1.00 0.00 N ATOM 63 CA VAL A 5 8.217 1.692 1.287 1.00 0.00 C ATOM 64 C VAL A 5 6.954 1.021 0.759 1.00 0.00 C ATOM 65 O VAL A 5 5.838 1.437 1.070 1.00 0.00 O ATOM 66 CB VAL A 5 8.956 2.351 0.110 1.00 0.00 C ATOM 67 CG1 VAL A 5 8.143 3.506 -0.453 1.00 0.00 C ATOM 68 CG2 VAL A 5 10.338 2.820 0.540 1.00 0.00 C ATOM 0 H VAL A 5 10.027 0.687 1.627 1.00 0.00 H new ATOM 0 HA VAL A 5 7.947 2.457 2.015 1.00 0.00 H new ATOM 0 HB VAL A 5 9.080 1.608 -0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 5 8.682 3.959 -1.285 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.180 3.136 -0.804 1.00 0.00 H new ATOM 0 HG13 VAL A 5 7.983 4.252 0.325 1.00 0.00 H new ATOM 0 HG21 VAL A 5 10.845 3.283 -0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 5 10.241 3.547 1.347 1.00 0.00 H new ATOM 0 HG23 VAL A 5 10.920 1.967 0.888 1.00 0.00 H new ATOM 78 N LEU A 6 7.143 -0.028 -0.035 1.00 0.00 N ATOM 79 CA LEU A 6 6.030 -0.777 -0.606 1.00 0.00 C ATOM 80 C LEU A 6 5.032 -1.177 0.476 1.00 0.00 C ATOM 81 O LEU A 6 3.845 -1.355 0.204 1.00 0.00 O ATOM 82 CB LEU A 6 6.544 -2.023 -1.332 1.00 0.00 C ATOM 83 CG LEU A 6 6.847 -1.825 -2.821 1.00 0.00 C ATOM 84 CD1 LEU A 6 8.270 -2.256 -3.141 1.00 0.00 C ATOM 85 CD2 LEU A 6 5.851 -2.594 -3.677 1.00 0.00 C ATOM 0 H LEU A 6 8.063 -0.380 -0.299 1.00 0.00 H new ATOM 0 HA LEU A 6 5.521 -0.133 -1.323 1.00 0.00 H new ATOM 0 HB2 LEU A 6 7.451 -2.367 -0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.804 -2.816 -1.229 1.00 0.00 H new ATOM 0 HG LEU A 6 6.751 -0.764 -3.051 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.465 -2.107 -4.203 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.971 -1.660 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 6 8.395 -3.310 -2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.083 -2.441 -4.731 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.914 -3.657 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.842 -2.236 -3.472 1.00 0.00 H new ATOM 97 N GLY A 7 5.523 -1.310 1.703 1.00 0.00 N ATOM 98 CA GLY A 7 4.666 -1.682 2.807 1.00 0.00 C ATOM 99 C GLY A 7 3.844 -0.512 3.289 1.00 0.00 C ATOM 100 O GLY A 7 2.755 -0.690 3.833 1.00 0.00 O ATOM 0 H GLY A 7 6.502 -1.166 1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.003 -2.490 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.273 -2.064 3.628 1.00 0.00 H new ATOM 104 N LEU A 8 4.365 0.693 3.081 1.00 0.00 N ATOM 105 CA LEU A 8 3.663 1.893 3.493 1.00 0.00 C ATOM 106 C LEU A 8 2.543 2.205 2.517 1.00 0.00 C ATOM 107 O LEU A 8 1.402 2.430 2.919 1.00 0.00 O ATOM 108 CB LEU A 8 4.623 3.080 3.595 1.00 0.00 C ATOM 109 CG LEU A 8 5.954 2.779 4.286 1.00 0.00 C ATOM 110 CD1 LEU A 8 6.890 3.973 4.184 1.00 0.00 C ATOM 111 CD2 LEU A 8 5.724 2.401 5.742 1.00 0.00 C ATOM 0 H LEU A 8 5.266 0.859 2.632 1.00 0.00 H new ATOM 0 HA LEU A 8 3.234 1.717 4.480 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.828 3.449 2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.125 3.885 4.135 1.00 0.00 H new ATOM 0 HG LEU A 8 6.422 1.934 3.781 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.832 3.741 4.681 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.080 4.198 3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.431 4.837 4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.681 2.190 6.219 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.235 3.226 6.259 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.091 1.515 5.792 1.00 0.00 H new ATOM 123 N VAL A 9 2.864 2.186 1.228 1.00 0.00 N ATOM 124 CA VAL A 9 1.861 2.441 0.208 1.00 0.00 C ATOM 125 C VAL A 9 0.785 1.371 0.282 1.00 0.00 C ATOM 126 O VAL A 9 -0.397 1.644 0.080 1.00 0.00 O ATOM 127 CB VAL A 9 2.462 2.460 -1.208 1.00 0.00 C ATOM 128 CG1 VAL A 9 1.398 2.837 -2.228 1.00 0.00 C ATOM 129 CG2 VAL A 9 3.640 3.420 -1.273 1.00 0.00 C ATOM 0 H VAL A 9 3.801 1.999 0.870 1.00 0.00 H new ATOM 0 HA VAL A 9 1.438 3.427 0.401 1.00 0.00 H new ATOM 0 HB VAL A 9 2.826 1.461 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.837 2.847 -3.225 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.588 2.108 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.005 3.827 -1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.053 3.421 -2.282 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.305 4.425 -1.017 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.407 3.103 -0.567 1.00 0.00 H new ATOM 139 N GLY A 10 1.210 0.151 0.609 1.00 0.00 N ATOM 140 CA GLY A 10 0.279 -0.948 0.744 1.00 0.00 C ATOM 141 C GLY A 10 -0.776 -0.642 1.782 1.00 0.00 C ATOM 142 O GLY A 10 -1.887 -1.170 1.729 1.00 0.00 O ATOM 0 H GLY A 10 2.186 -0.091 0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.197 -1.145 -0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.818 -1.853 1.024 1.00 0.00 H new ATOM 146 N SER A 11 -0.424 0.228 2.727 1.00 0.00 N ATOM 147 CA SER A 11 -1.346 0.620 3.781 1.00 0.00 C ATOM 148 C SER A 11 -2.509 1.407 3.194 1.00 0.00 C ATOM 149 O SER A 11 -3.674 1.064 3.399 1.00 0.00 O ATOM 150 CB SER A 11 -0.625 1.456 4.841 1.00 0.00 C ATOM 151 OG SER A 11 -1.084 1.135 6.143 1.00 0.00 O ATOM 0 H SER A 11 0.493 0.672 2.781 1.00 0.00 H new ATOM 0 HA SER A 11 -1.733 -0.282 4.256 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.449 1.282 4.777 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.788 2.516 4.646 1.00 0.00 H new ATOM 0 HG SER A 11 -0.607 1.681 6.802 1.00 0.00 H new ATOM 157 N ALA A 12 -2.184 2.455 2.442 1.00 0.00 N ATOM 158 CA ALA A 12 -3.198 3.280 1.803 1.00 0.00 C ATOM 159 C ALA A 12 -3.790 2.555 0.606 1.00 0.00 C ATOM 160 O ALA A 12 -4.918 2.815 0.189 1.00 0.00 O ATOM 161 CB ALA A 12 -2.613 4.620 1.385 1.00 0.00 C ATOM 0 H ALA A 12 -1.225 2.751 2.262 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.996 3.468 2.522 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.387 5.222 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.236 5.142 2.264 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.796 4.457 0.682 1.00 0.00 H new ATOM 167 N LEU A 13 -3.005 1.638 0.072 1.00 0.00 N ATOM 168 CA LEU A 13 -3.403 0.837 -1.073 1.00 0.00 C ATOM 169 C LEU A 13 -4.425 -0.219 -0.673 1.00 0.00 C ATOM 170 O LEU A 13 -5.261 -0.623 -1.481 1.00 0.00 O ATOM 171 CB LEU A 13 -2.177 0.178 -1.688 1.00 0.00 C ATOM 172 CG LEU A 13 -1.508 0.973 -2.811 1.00 0.00 C ATOM 173 CD1 LEU A 13 -0.198 0.317 -3.220 1.00 0.00 C ATOM 174 CD2 LEU A 13 -2.441 1.093 -4.006 1.00 0.00 C ATOM 0 H LEU A 13 -2.070 1.426 0.421 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.868 1.492 -1.809 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.444 0.004 -0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.465 -0.799 -2.077 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.290 1.975 -2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.264 0.895 -4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.474 0.281 -2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.393 -0.696 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.950 1.661 -4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.689 0.098 -4.375 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.354 1.606 -3.704 1.00 0.00 H new ATOM 186 N GLY A 14 -4.366 -0.650 0.583 1.00 0.00 N ATOM 187 CA GLY A 14 -5.305 -1.639 1.068 1.00 0.00 C ATOM 188 C GLY A 14 -6.612 -0.992 1.452 1.00 0.00 C ATOM 189 O GLY A 14 -7.655 -1.643 1.497 1.00 0.00 O ATOM 0 H GLY A 14 -3.684 -0.331 1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.478 -2.391 0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.883 -2.156 1.930 1.00 0.00 H new ATOM 193 N GLY A 15 -6.545 0.306 1.720 1.00 0.00 N ATOM 194 CA GLY A 15 -7.721 1.050 2.091 1.00 0.00 C ATOM 195 C GLY A 15 -8.691 1.197 0.936 1.00 0.00 C ATOM 196 O GLY A 15 -9.881 0.923 1.079 1.00 0.00 O ATOM 0 H GLY A 15 -5.687 0.856 1.685 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.219 0.549 2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.427 2.038 2.445 1.00 0.00 H new ATOM 200 N LEU A 16 -8.176 1.613 -0.219 1.00 0.00 N ATOM 201 CA LEU A 16 -9.002 1.774 -1.406 1.00 0.00 C ATOM 202 C LEU A 16 -9.282 0.418 -2.039 1.00 0.00 C ATOM 203 O LEU A 16 -10.217 0.257 -2.823 1.00 0.00 O ATOM 204 CB LEU A 16 -8.303 2.685 -2.415 1.00 0.00 C ATOM 205 CG LEU A 16 -8.244 4.162 -2.021 1.00 0.00 C ATOM 206 CD1 LEU A 16 -7.082 4.855 -2.717 1.00 0.00 C ATOM 207 CD2 LEU A 16 -9.557 4.854 -2.353 1.00 0.00 C ATOM 0 H LEU A 16 -7.192 1.844 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.948 2.230 -1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.286 2.323 -2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.815 2.600 -3.374 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.085 4.225 -0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.056 5.905 -2.424 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.147 4.375 -2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.209 4.782 -3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.498 5.904 -2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.746 4.781 -3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.369 4.374 -1.807 1.00 0.00 H new ATOM 219 N LEU A 17 -8.450 -0.551 -1.682 1.00 0.00 N ATOM 220 CA LEU A 17 -8.559 -1.900 -2.185 1.00 0.00 C ATOM 221 C LEU A 17 -9.700 -2.636 -1.508 1.00 0.00 C ATOM 222 O LEU A 17 -10.219 -3.623 -2.028 1.00 0.00 O ATOM 223 CB LEU A 17 -7.240 -2.647 -1.965 1.00 0.00 C ATOM 224 CG LEU A 17 -7.247 -4.127 -2.351 1.00 0.00 C ATOM 225 CD1 LEU A 17 -6.887 -4.298 -3.819 1.00 0.00 C ATOM 226 CD2 LEU A 17 -6.282 -4.909 -1.471 1.00 0.00 C ATOM 0 H LEU A 17 -7.677 -0.415 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.769 -1.856 -3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.459 -2.145 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.968 -2.566 -0.913 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.252 -4.519 -2.196 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.897 -5.357 -4.075 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.613 -3.769 -4.436 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.892 -3.891 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.298 -5.960 -1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.274 -4.514 -1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.582 -4.813 -0.427 1.00 0.00 H new ATOM 238 N LYS A 18 -10.072 -2.163 -0.328 1.00 0.00 N ATOM 239 CA LYS A 18 -11.126 -2.789 0.432 1.00 0.00 C ATOM 240 C LYS A 18 -12.440 -2.796 -0.350 1.00 0.00 C ATOM 241 O LYS A 18 -13.106 -3.826 -0.449 1.00 0.00 O ATOM 242 CB LYS A 18 -11.262 -2.110 1.810 1.00 0.00 C ATOM 243 CG LYS A 18 -12.542 -1.313 2.029 1.00 0.00 C ATOM 244 CD LYS A 18 -12.253 0.110 2.475 1.00 0.00 C ATOM 245 CE LYS A 18 -12.618 1.110 1.389 1.00 0.00 C ATOM 246 NZ LYS A 18 -13.927 1.766 1.660 1.00 0.00 N ATOM 0 H LYS A 18 -9.655 -1.346 0.118 1.00 0.00 H new ATOM 0 HA LYS A 18 -10.866 -3.833 0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.197 -2.878 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.412 -1.443 1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.120 -1.294 1.105 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.156 -1.811 2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.816 0.332 3.382 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.196 0.209 2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.839 1.869 1.317 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.658 0.602 0.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.912 2.737 1.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.687 1.229 1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.097 1.791 2.686 1.00 0.00 H new ATOM 260 N LYS A 19 -12.805 -1.646 -0.911 1.00 0.00 N ATOM 261 CA LYS A 19 -14.035 -1.536 -1.684 1.00 0.00 C ATOM 262 C LYS A 19 -13.781 -1.795 -3.169 1.00 0.00 C ATOM 263 O LYS A 19 -14.718 -1.926 -3.957 1.00 0.00 O ATOM 264 CB LYS A 19 -14.672 -0.156 -1.465 1.00 0.00 C ATOM 265 CG LYS A 19 -14.379 0.853 -2.561 1.00 0.00 C ATOM 266 CD LYS A 19 -12.886 1.004 -2.807 1.00 0.00 C ATOM 267 CE LYS A 19 -12.205 1.874 -1.767 1.00 0.00 C ATOM 268 NZ LYS A 19 -13.150 2.797 -1.077 1.00 0.00 N ATOM 0 H LYS A 19 -12.268 -0.781 -0.844 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.731 -2.299 -1.336 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.752 -0.278 -1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.320 0.246 -0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.869 0.540 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.802 1.820 -2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -12.421 0.018 -2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.727 1.435 -3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.722 1.236 -1.027 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.419 2.458 -2.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.667 3.255 -0.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.477 3.523 -1.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.967 2.258 -0.725 1.00 0.00 H new ATOM 282 N ILE A 20 -12.505 -1.840 -3.543 1.00 0.00 N ATOM 283 CA ILE A 20 -12.118 -2.053 -4.931 1.00 0.00 C ATOM 284 C ILE A 20 -12.800 -3.288 -5.519 1.00 0.00 C ATOM 285 O ILE A 20 -13.078 -3.287 -6.737 1.00 0.00 O ATOM 286 CB ILE A 20 -10.584 -2.183 -5.071 1.00 0.00 C ATOM 287 CG1 ILE A 20 -10.147 -1.822 -6.492 1.00 0.00 C ATOM 288 CG2 ILE A 20 -10.119 -3.589 -4.711 1.00 0.00 C ATOM 289 CD1 ILE A 20 -10.029 -0.332 -6.728 1.00 0.00 C ATOM 290 OXT ILE A 20 -13.049 -4.245 -4.756 1.00 0.00 O ATOM 0 H ILE A 20 -11.720 -1.731 -2.900 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.447 -1.178 -5.491 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.119 -1.486 -4.374 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.185 -2.292 -6.698 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.863 -2.238 -7.200 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.036 -3.653 -4.818 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.395 -3.811 -3.680 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.592 -4.310 -5.377 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.715 -0.150 -7.756 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.995 0.142 -6.554 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.291 0.087 -6.044 1.00 0.00 H new TER 302 ILE A 20