USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.168) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 4 1.016 -1.281 -5.542 1.00 5.33 N ATOM 35 CA ALA A 4 -0.268 -1.830 -5.957 1.00 61.44 C ATOM 36 C ALA A 4 -1.370 -0.781 -5.863 1.00 74.15 C ATOM 37 O ALA A 4 -2.419 -0.909 -6.497 1.00 5.25 O ATOM 38 CB ALA A 4 -0.620 -3.046 -5.113 1.00 10.24 C ATOM 0 HA ALA A 4 -0.184 -2.137 -6.999 1.00 61.44 H new ATOM 0 HB1 ALA A 4 -1.582 -3.446 -5.434 1.00 10.24 H new ATOM 0 HB2 ALA A 4 0.149 -3.809 -5.235 1.00 10.24 H new ATOM 0 HB3 ALA A 4 -0.680 -2.756 -4.064 1.00 10.24 H new ATOM 44 N VAL A 5 -1.128 0.256 -5.069 1.00 5.43 N ATOM 45 CA VAL A 5 -2.100 1.328 -4.892 1.00 41.32 C ATOM 46 C VAL A 5 -2.551 1.888 -6.237 1.00 33.24 C ATOM 47 O VAL A 5 -3.730 2.185 -6.434 1.00 12.44 O ATOM 48 CB VAL A 5 -1.524 2.474 -4.039 1.00 44.02 C ATOM 49 CG1 VAL A 5 -0.400 3.180 -4.782 1.00 64.11 C ATOM 50 CG2 VAL A 5 -2.620 3.456 -3.657 1.00 13.54 C ATOM 0 H VAL A 5 -0.266 0.377 -4.537 1.00 5.43 H new ATOM 0 HA VAL A 5 -2.957 0.896 -4.375 1.00 41.32 H new ATOM 0 HB VAL A 5 -1.112 2.050 -3.123 1.00 44.02 H new ATOM 0 HG11 VAL A 5 -0.006 3.986 -4.164 1.00 64.11 H new ATOM 0 HG12 VAL A 5 0.396 2.468 -5.000 1.00 64.11 H new ATOM 0 HG13 VAL A 5 -0.784 3.593 -5.715 1.00 64.11 H new ATOM 0 HG21 VAL A 5 -2.195 4.259 -3.055 1.00 13.54 H new ATOM 0 HG22 VAL A 5 -3.064 3.875 -4.560 1.00 13.54 H new ATOM 0 HG23 VAL A 5 -3.388 2.939 -3.082 1.00 13.54 H new ATOM 60 N LEU A 6 -1.606 2.028 -7.160 1.00 14.32 N ATOM 61 CA LEU A 6 -1.906 2.552 -8.488 1.00 33.10 C ATOM 62 C LEU A 6 -2.567 1.487 -9.357 1.00 33.42 C ATOM 63 O LEU A 6 -3.388 1.796 -10.221 1.00 63.13 O ATOM 64 CB LEU A 6 -0.627 3.053 -9.161 1.00 14.53 C ATOM 65 CG LEU A 6 0.553 2.082 -9.167 1.00 22.21 C ATOM 66 CD1 LEU A 6 1.096 1.910 -10.577 1.00 74.32 C ATOM 67 CD2 LEU A 6 1.648 2.567 -8.228 1.00 21.21 C ATOM 0 H LEU A 6 -0.626 1.786 -7.013 1.00 14.32 H new ATOM 0 HA LEU A 6 -2.600 3.385 -8.375 1.00 33.10 H new ATOM 0 HB2 LEU A 6 -0.862 3.314 -10.193 1.00 14.53 H new ATOM 0 HB3 LEU A 6 -0.314 3.971 -8.663 1.00 14.53 H new ATOM 0 HG LEU A 6 0.202 1.112 -8.814 1.00 22.21 H new ATOM 0 HD11 LEU A 6 1.936 1.215 -10.561 1.00 74.32 H new ATOM 0 HD12 LEU A 6 0.312 1.517 -11.224 1.00 74.32 H new ATOM 0 HD13 LEU A 6 1.431 2.875 -10.958 1.00 74.32 H new ATOM 0 HD21 LEU A 6 2.480 1.863 -8.245 1.00 21.21 H new ATOM 0 HD22 LEU A 6 1.996 3.548 -8.551 1.00 21.21 H new ATOM 0 HD23 LEU A 6 1.253 2.637 -7.214 1.00 21.21 H new ATOM 79 N LYS A 7 -2.206 0.230 -9.120 1.00 74.01 N ATOM 80 CA LYS A 7 -2.766 -0.883 -9.878 1.00 12.02 C ATOM 81 C LYS A 7 -4.235 -1.097 -9.526 1.00 1.33 C ATOM 82 O LYS A 7 -5.092 -1.160 -10.407 1.00 71.01 O ATOM 83 CB LYS A 7 -1.974 -2.163 -9.604 1.00 24.11 C ATOM 84 CG LYS A 7 -0.716 -2.291 -10.445 1.00 64.34 C ATOM 85 CD LYS A 7 0.507 -1.781 -9.702 1.00 2.32 C ATOM 86 CE LYS A 7 1.765 -1.900 -10.549 1.00 12.01 C ATOM 87 NZ LYS A 7 2.477 -3.185 -10.307 1.00 31.23 N ATOM 0 H LYS A 7 -1.528 -0.043 -8.409 1.00 74.01 H new ATOM 0 HA LYS A 7 -2.696 -0.639 -10.938 1.00 12.02 H new ATOM 0 HB2 LYS A 7 -1.700 -2.192 -8.549 1.00 24.11 H new ATOM 0 HB3 LYS A 7 -2.615 -3.024 -9.791 1.00 24.11 H new ATOM 0 HG2 LYS A 7 -0.566 -3.335 -10.720 1.00 64.34 H new ATOM 0 HG3 LYS A 7 -0.839 -1.731 -11.372 1.00 64.34 H new ATOM 0 HD2 LYS A 7 0.354 -0.739 -9.420 1.00 2.32 H new ATOM 0 HD3 LYS A 7 0.634 -2.346 -8.778 1.00 2.32 H new ATOM 0 HE2 LYS A 7 1.501 -1.824 -11.604 1.00 12.01 H new ATOM 0 HE3 LYS A 7 2.433 -1.067 -10.327 1.00 12.01 H new ATOM 0 HZ1 LYS A 7 3.328 -3.228 -10.903 1.00 31.23 H new ATOM 0 HZ2 LYS A 7 2.752 -3.247 -9.306 1.00 31.23 H new ATOM 0 HZ3 LYS A 7 1.849 -3.980 -10.543 1.00 31.23 H new ATOM 101 N VAL A 8 -4.519 -1.206 -8.232 1.00 22.03 N ATOM 102 CA VAL A 8 -5.884 -1.410 -7.763 1.00 53.12 C ATOM 103 C VAL A 8 -6.834 -0.388 -8.377 1.00 13.52 C ATOM 104 O VAL A 8 -8.030 -0.645 -8.526 1.00 65.40 O ATOM 105 CB VAL A 8 -5.971 -1.318 -6.228 1.00 43.11 C ATOM 106 CG1 VAL A 8 -5.189 -2.450 -5.580 1.00 64.33 C ATOM 107 CG2 VAL A 8 -5.465 0.034 -5.747 1.00 33.35 C ATOM 0 H VAL A 8 -3.821 -1.156 -7.490 1.00 22.03 H new ATOM 0 HA VAL A 8 -6.180 -2.411 -8.076 1.00 53.12 H new ATOM 0 HB VAL A 8 -7.016 -1.416 -5.934 1.00 43.11 H new ATOM 0 HG11 VAL A 8 -5.262 -2.368 -4.496 1.00 64.33 H new ATOM 0 HG12 VAL A 8 -5.601 -3.407 -5.901 1.00 64.33 H new ATOM 0 HG13 VAL A 8 -4.143 -2.387 -5.879 1.00 64.33 H new ATOM 0 HG21 VAL A 8 -5.533 0.082 -4.660 1.00 33.35 H new ATOM 0 HG22 VAL A 8 -4.426 0.163 -6.051 1.00 33.35 H new ATOM 0 HG23 VAL A 8 -6.072 0.826 -6.184 1.00 33.35 H new ATOM 117 N LEU A 9 -6.296 0.774 -8.732 1.00 24.23 N ATOM 118 CA LEU A 9 -7.095 1.837 -9.331 1.00 32.23 C ATOM 119 C LEU A 9 -7.870 1.321 -10.539 1.00 62.40 C ATOM 120 O LEU A 9 -9.001 1.737 -10.790 1.00 34.03 O ATOM 121 CB LEU A 9 -6.198 3.004 -9.746 1.00 52.12 C ATOM 122 CG LEU A 9 -5.262 3.549 -8.667 1.00 31.43 C ATOM 123 CD1 LEU A 9 -4.597 4.834 -9.135 1.00 75.22 C ATOM 124 CD2 LEU A 9 -6.022 3.782 -7.369 1.00 75.53 C ATOM 0 H LEU A 9 -5.309 1.004 -8.615 1.00 24.23 H new ATOM 0 HA LEU A 9 -7.810 2.184 -8.585 1.00 32.23 H new ATOM 0 HB2 LEU A 9 -5.594 2.687 -10.596 1.00 52.12 H new ATOM 0 HB3 LEU A 9 -6.833 3.819 -10.093 1.00 52.12 H new ATOM 0 HG LEU A 9 -4.484 2.809 -8.482 1.00 31.43 H new ATOM 0 HD11 LEU A 9 -3.935 5.206 -8.353 1.00 75.22 H new ATOM 0 HD12 LEU A 9 -4.018 4.636 -10.037 1.00 75.22 H new ATOM 0 HD13 LEU A 9 -5.361 5.581 -9.350 1.00 75.22 H new ATOM 0 HD21 LEU A 9 -5.340 4.170 -6.613 1.00 75.53 H new ATOM 0 HD22 LEU A 9 -6.822 4.502 -7.540 1.00 75.53 H new ATOM 0 HD23 LEU A 9 -6.449 2.841 -7.024 1.00 75.53 H new ATOM 136 N THR A 10 -7.254 0.409 -11.285 1.00 63.12 N ATOM 137 CA THR A 10 -7.885 -0.165 -12.467 1.00 20.54 C ATOM 138 C THR A 10 -8.654 -1.435 -12.117 1.00 43.40 C ATOM 139 O THR A 10 -9.693 -1.727 -12.710 1.00 24.50 O ATOM 140 CB THR A 10 -6.846 -0.492 -13.556 1.00 52.31 C ATOM 141 OG1 THR A 10 -5.947 0.611 -13.722 1.00 35.40 O ATOM 142 CG2 THR A 10 -7.529 -0.799 -14.880 1.00 72.41 C ATOM 0 H THR A 10 -6.318 0.052 -11.091 1.00 63.12 H new ATOM 0 HA THR A 10 -8.579 0.583 -12.850 1.00 20.54 H new ATOM 0 HB THR A 10 -6.286 -1.373 -13.241 1.00 52.31 H new ATOM 0 HG1 THR A 10 -5.288 0.395 -14.415 1.00 35.40 H new ATOM 0 HG21 THR A 10 -6.775 -1.027 -15.634 1.00 72.41 H new ATOM 0 HG22 THR A 10 -8.191 -1.656 -14.758 1.00 72.41 H new ATOM 0 HG23 THR A 10 -8.111 0.066 -15.198 1.00 72.41 H new ATOM 150 N THR A 11 -8.138 -2.186 -11.149 1.00 64.24 N ATOM 151 CA THR A 11 -8.775 -3.425 -10.721 1.00 13.40 C ATOM 152 C THR A 11 -10.099 -3.147 -10.018 1.00 1.33 C ATOM 153 O THR A 11 -10.967 -4.015 -9.942 1.00 53.24 O ATOM 154 CB THR A 11 -7.863 -4.228 -9.775 1.00 32.20 C ATOM 155 OG1 THR A 11 -6.578 -4.418 -10.378 1.00 32.14 O ATOM 156 CG2 THR A 11 -8.480 -5.580 -9.447 1.00 40.42 C ATOM 0 H THR A 11 -7.280 -1.957 -10.647 1.00 64.24 H new ATOM 0 HA THR A 11 -8.960 -4.013 -11.620 1.00 13.40 H new ATOM 0 HB THR A 11 -7.750 -3.664 -8.849 1.00 32.20 H new ATOM 0 HG1 THR A 11 -6.003 -4.928 -9.770 1.00 32.14 H new ATOM 0 HG21 THR A 11 -7.818 -6.129 -8.778 1.00 40.42 H new ATOM 0 HG22 THR A 11 -9.445 -5.432 -8.962 1.00 40.42 H new ATOM 0 HG23 THR A 11 -8.620 -6.149 -10.366 1.00 40.42 H new ATOM 164 N GLY A 12 -10.247 -1.929 -9.504 1.00 22.22 N ATOM 165 CA GLY A 12 -11.468 -1.559 -8.814 1.00 14.35 C ATOM 166 C GLY A 12 -12.630 -1.346 -9.764 1.00 62.31 C ATOM 167 O GLY A 12 -13.792 -1.405 -9.359 1.00 42.45 O ATOM 0 H GLY A 12 -9.543 -1.193 -9.554 1.00 22.22 H new ATOM 0 HA2 GLY A 12 -11.727 -2.338 -8.097 1.00 14.35 H new ATOM 0 HA3 GLY A 12 -11.297 -0.646 -8.244 1.00 14.35 H new ATOM 171 N LEU A 13 -12.317 -1.098 -11.031 1.00 53.41 N ATOM 172 CA LEU A 13 -13.344 -0.874 -12.043 1.00 13.23 C ATOM 173 C LEU A 13 -14.193 -2.125 -12.243 1.00 34.02 C ATOM 174 O LEU A 13 -15.413 -2.111 -12.074 1.00 21.11 O ATOM 175 CB LEU A 13 -12.701 -0.463 -13.368 1.00 52.43 C ATOM 176 CG LEU A 13 -13.453 -0.872 -14.635 1.00 35.51 C ATOM 177 CD1 LEU A 13 -14.828 -0.223 -14.673 1.00 41.43 C ATOM 178 CD2 LEU A 13 -12.652 -0.503 -15.874 1.00 41.25 C ATOM 0 H LEU A 13 -11.361 -1.047 -11.382 1.00 53.41 H new ATOM 0 HA LEU A 13 -13.992 -0.069 -11.696 1.00 13.23 H new ATOM 0 HB2 LEU A 13 -12.586 0.621 -13.372 1.00 52.43 H new ATOM 0 HB3 LEU A 13 -11.699 -0.890 -13.410 1.00 52.43 H new ATOM 0 HG LEU A 13 -13.585 -1.954 -14.622 1.00 35.51 H new ATOM 0 HD11 LEU A 13 -15.348 -0.526 -15.582 1.00 41.43 H new ATOM 0 HD12 LEU A 13 -15.404 -0.539 -13.803 1.00 41.43 H new ATOM 0 HD13 LEU A 13 -14.719 0.861 -14.662 1.00 41.43 H new ATOM 0 HD21 LEU A 13 -13.203 -0.802 -16.766 1.00 41.25 H new ATOM 0 HD22 LEU A 13 -12.487 0.574 -15.893 1.00 41.25 H new ATOM 0 HD23 LEU A 13 -11.691 -1.017 -15.852 1.00 41.25 H new ATOM 190 N PRO A 14 -13.535 -3.235 -12.609 1.00 52.24 N ATOM 191 CA PRO A 14 -14.210 -4.516 -12.838 1.00 24.25 C ATOM 192 C PRO A 14 -14.732 -5.135 -11.545 1.00 44.32 C ATOM 193 O PRO A 14 -15.689 -5.908 -11.559 1.00 12.45 O ATOM 194 CB PRO A 14 -13.111 -5.392 -13.444 1.00 23.31 C ATOM 195 CG PRO A 14 -11.837 -4.803 -12.943 1.00 72.42 C ATOM 196 CD PRO A 14 -12.082 -3.324 -12.829 1.00 22.12 C ATOM 0 HA PRO A 14 -15.087 -4.407 -13.476 1.00 24.25 H new ATOM 0 HB2 PRO A 14 -13.216 -6.431 -13.132 1.00 23.31 H new ATOM 0 HB3 PRO A 14 -13.151 -5.380 -14.533 1.00 23.31 H new ATOM 0 HG2 PRO A 14 -11.563 -5.229 -11.978 1.00 72.42 H new ATOM 0 HG3 PRO A 14 -11.015 -5.011 -13.628 1.00 72.42 H new ATOM 0 HD2 PRO A 14 -11.523 -2.887 -12.002 1.00 22.12 H new ATOM 0 HD3 PRO A 14 -11.779 -2.796 -13.733 1.00 22.12 H new ATOM 204 N ALA A 15 -14.096 -4.789 -10.430 1.00 72.13 N ATOM 205 CA ALA A 15 -14.499 -5.309 -9.129 1.00 44.33 C ATOM 206 C ALA A 15 -15.661 -4.507 -8.554 1.00 34.42 C ATOM 207 O ALA A 15 -16.458 -5.025 -7.770 1.00 22.23 O ATOM 208 CB ALA A 15 -13.319 -5.296 -8.168 1.00 52.31 C ATOM 0 H ALA A 15 -13.300 -4.151 -10.402 1.00 72.13 H new ATOM 0 HA ALA A 15 -14.833 -6.338 -9.263 1.00 44.33 H new ATOM 0 HB1 ALA A 15 -13.634 -5.687 -7.200 1.00 52.31 H new ATOM 0 HB2 ALA A 15 -12.518 -5.918 -8.567 1.00 52.31 H new ATOM 0 HB3 ALA A 15 -12.959 -4.274 -8.047 1.00 52.31 H new ATOM 214 N LEU A 16 -15.753 -3.242 -8.947 1.00 13.21 N ATOM 215 CA LEU A 16 -16.819 -2.368 -8.469 1.00 53.14 C ATOM 216 C LEU A 16 -18.188 -2.912 -8.866 1.00 11.20 C ATOM 217 O LEU A 16 -19.021 -3.208 -8.009 1.00 13.41 O ATOM 218 CB LEU A 16 -16.637 -0.956 -9.029 1.00 13.11 C ATOM 219 CG LEU A 16 -17.802 0.010 -8.806 1.00 63.31 C ATOM 220 CD1 LEU A 16 -17.316 1.286 -8.136 1.00 33.31 C ATOM 221 CD2 LEU A 16 -18.491 0.327 -10.125 1.00 33.00 C ATOM 0 H LEU A 16 -15.103 -2.798 -9.595 1.00 13.21 H new ATOM 0 HA LEU A 16 -16.765 -2.331 -7.381 1.00 53.14 H new ATOM 0 HB2 LEU A 16 -15.742 -0.523 -8.584 1.00 13.11 H new ATOM 0 HB3 LEU A 16 -16.455 -1.033 -10.101 1.00 13.11 H new ATOM 0 HG LEU A 16 -18.526 -0.469 -8.147 1.00 63.31 H new ATOM 0 HD11 LEU A 16 -18.158 1.961 -7.985 1.00 33.31 H new ATOM 0 HD12 LEU A 16 -16.869 1.043 -7.172 1.00 33.31 H new ATOM 0 HD13 LEU A 16 -16.572 1.769 -8.770 1.00 33.31 H new ATOM 0 HD21 LEU A 16 -19.317 1.015 -9.948 1.00 33.00 H new ATOM 0 HD22 LEU A 16 -17.776 0.786 -10.808 1.00 33.00 H new ATOM 0 HD23 LEU A 16 -18.874 -0.593 -10.566 1.00 33.00 H new ATOM 233 N ILE A 17 -18.412 -3.043 -10.169 1.00 40.31 N ATOM 234 CA ILE A 17 -19.678 -3.554 -10.679 1.00 32.35 C ATOM 235 C ILE A 17 -19.828 -5.043 -10.383 1.00 53.23 C ATOM 236 O ILE A 17 -20.940 -5.543 -10.212 1.00 21.12 O ATOM 237 CB ILE A 17 -19.807 -3.328 -12.196 1.00 51.15 C ATOM 238 CG1 ILE A 17 -18.960 -4.348 -12.960 1.00 3.20 C ATOM 239 CG2 ILE A 17 -19.392 -1.910 -12.558 1.00 4.44 C ATOM 240 CD1 ILE A 17 -17.473 -4.086 -12.871 1.00 4.33 C ATOM 0 H ILE A 17 -17.733 -2.802 -10.891 1.00 40.31 H new ATOM 0 HA ILE A 17 -20.469 -3.003 -10.170 1.00 32.35 H new ATOM 0 HB ILE A 17 -20.850 -3.464 -12.481 1.00 51.15 H new ATOM 0 HG12 ILE A 17 -19.169 -5.345 -12.572 1.00 3.20 H new ATOM 0 HG13 ILE A 17 -19.259 -4.345 -14.008 1.00 3.20 H new ATOM 0 HG21 ILE A 17 -19.489 -1.766 -13.634 1.00 4.44 H new ATOM 0 HG22 ILE A 17 -20.034 -1.199 -12.038 1.00 4.44 H new ATOM 0 HG23 ILE A 17 -18.356 -1.747 -12.262 1.00 4.44 H new ATOM 0 HD11 ILE A 17 -16.935 -4.848 -13.435 1.00 4.33 H new ATOM 0 HD12 ILE A 17 -17.251 -3.103 -13.286 1.00 4.33 H new ATOM 0 HD13 ILE A 17 -17.160 -4.119 -11.828 1.00 4.33 H new ATOM 252 N SER A 18 -18.702 -5.745 -10.324 1.00 25.42 N ATOM 253 CA SER A 18 -18.707 -7.178 -10.051 1.00 53.20 C ATOM 254 C SER A 18 -19.432 -7.479 -8.742 1.00 43.34 C ATOM 255 O SER A 18 -20.026 -8.544 -8.580 1.00 61.53 O ATOM 256 CB SER A 18 -17.275 -7.712 -9.989 1.00 32.41 C ATOM 257 OG SER A 18 -17.235 -8.994 -9.385 1.00 41.22 O ATOM 0 H SER A 18 -17.774 -5.345 -10.462 1.00 25.42 H new ATOM 0 HA SER A 18 -19.237 -7.676 -10.863 1.00 53.20 H new ATOM 0 HB2 SER A 18 -16.860 -7.767 -10.995 1.00 32.41 H new ATOM 0 HB3 SER A 18 -16.650 -7.021 -9.424 1.00 32.41 H new ATOM 0 HG SER A 18 -16.309 -9.314 -9.358 1.00 41.22 H new ATOM 263 N TRP A 19 -19.377 -6.532 -7.813 1.00 32.04 N ATOM 264 CA TRP A 19 -20.028 -6.695 -6.517 1.00 42.24 C ATOM 265 C TRP A 19 -21.544 -6.750 -6.673 1.00 5.23 C ATOM 266 O TRP A 19 -22.198 -7.651 -6.148 1.00 22.15 O ATOM 267 CB TRP A 19 -19.640 -5.549 -5.581 1.00 61.12 C ATOM 268 CG TRP A 19 -19.611 -5.947 -4.136 1.00 50.54 C ATOM 269 CD1 TRP A 19 -18.505 -6.227 -3.385 1.00 53.24 C ATOM 270 CD2 TRP A 19 -20.739 -6.110 -3.270 1.00 1.53 C ATOM 271 NE1 TRP A 19 -18.878 -6.554 -2.104 1.00 60.30 N ATOM 272 CE2 TRP A 19 -20.243 -6.489 -2.007 1.00 42.11 C ATOM 273 CE3 TRP A 19 -22.119 -5.970 -3.437 1.00 33.04 C ATOM 274 CZ2 TRP A 19 -21.079 -6.731 -0.921 1.00 15.21 C ATOM 275 CZ3 TRP A 19 -22.948 -6.211 -2.358 1.00 14.33 C ATOM 276 CH2 TRP A 19 -22.427 -6.587 -1.113 1.00 3.23 C ATOM 0 H TRP A 19 -18.889 -5.644 -7.932 1.00 32.04 H new ATOM 0 HA TRP A 19 -19.692 -7.637 -6.085 1.00 42.24 H new ATOM 0 HB2 TRP A 19 -18.658 -5.173 -5.867 1.00 61.12 H new ATOM 0 HB3 TRP A 19 -20.346 -4.729 -5.711 1.00 61.12 H new ATOM 0 HD1 TRP A 19 -17.487 -6.196 -3.745 1.00 53.24 H new ATOM 0 HE1 TRP A 19 -18.242 -6.805 -1.347 1.00 60.30 H new ATOM 0 HE3 TRP A 19 -22.530 -5.679 -4.392 1.00 33.04 H new ATOM 0 HZ2 TRP A 19 -20.679 -7.022 0.039 1.00 15.21 H new ATOM 0 HZ3 TRP A 19 -24.016 -6.108 -2.477 1.00 14.33 H new ATOM 0 HH2 TRP A 19 -23.102 -6.767 -0.289 1.00 3.23 H new ATOM 287 N ILE A 20 -22.095 -5.782 -7.396 1.00 54.34 N ATOM 288 CA ILE A 20 -23.534 -5.722 -7.621 1.00 73.21 C ATOM 289 C ILE A 20 -23.980 -6.788 -8.617 1.00 42.50 C ATOM 290 O ILE A 20 -25.094 -7.305 -8.533 1.00 41.23 O ATOM 291 CB ILE A 20 -23.966 -4.338 -8.140 1.00 12.12 C ATOM 292 CG1 ILE A 20 -25.475 -4.311 -8.391 1.00 73.43 C ATOM 293 CG2 ILE A 20 -23.206 -3.987 -9.410 1.00 61.41 C ATOM 294 CD1 ILE A 20 -26.083 -2.931 -8.274 1.00 72.23 C ATOM 0 H ILE A 20 -21.567 -5.028 -7.836 1.00 54.34 H new ATOM 0 HA ILE A 20 -24.011 -5.905 -6.658 1.00 73.21 H new ATOM 0 HB ILE A 20 -23.730 -3.592 -7.381 1.00 12.12 H new ATOM 0 HG12 ILE A 20 -25.676 -4.704 -9.387 1.00 73.43 H new ATOM 0 HG13 ILE A 20 -25.965 -4.976 -7.680 1.00 73.43 H new ATOM 0 HG21 ILE A 20 -23.523 -3.006 -9.764 1.00 61.41 H new ATOM 0 HG22 ILE A 20 -22.136 -3.969 -9.201 1.00 61.41 H new ATOM 0 HG23 ILE A 20 -23.414 -4.734 -10.176 1.00 61.41 H new ATOM 0 HD11 ILE A 20 -27.155 -2.988 -8.464 1.00 72.23 H new ATOM 0 HD12 ILE A 20 -25.913 -2.543 -7.270 1.00 72.23 H new ATOM 0 HD13 ILE A 20 -25.620 -2.266 -9.003 1.00 72.23 H new ATOM 306 N LYS A 21 -23.101 -7.113 -9.559 1.00 53.03 N ATOM 307 CA LYS A 21 -23.401 -8.119 -10.571 1.00 31.42 C ATOM 308 C LYS A 21 -23.639 -9.482 -9.929 1.00 24.45 C ATOM 309 O LYS A 21 -24.669 -10.116 -10.158 1.00 64.35 O ATOM 310 CB LYS A 21 -22.256 -8.213 -11.582 1.00 11.21 C ATOM 311 CG LYS A 21 -22.239 -7.075 -12.589 1.00 34.55 C ATOM 312 CD LYS A 21 -23.545 -6.995 -13.361 1.00 72.43 C ATOM 313 CE LYS A 21 -23.433 -6.051 -14.548 1.00 74.03 C ATOM 314 NZ LYS A 21 -22.885 -4.725 -14.152 1.00 43.40 N ATOM 0 H LYS A 21 -22.175 -6.694 -9.643 1.00 53.03 H new ATOM 0 HA LYS A 21 -24.311 -7.817 -11.089 1.00 31.42 H new ATOM 0 HB2 LYS A 21 -21.308 -8.226 -11.044 1.00 11.21 H new ATOM 0 HB3 LYS A 21 -22.332 -9.160 -12.117 1.00 11.21 H new ATOM 0 HG2 LYS A 21 -22.063 -6.132 -12.071 1.00 34.55 H new ATOM 0 HG3 LYS A 21 -21.412 -7.216 -13.285 1.00 34.55 H new ATOM 0 HD2 LYS A 21 -23.824 -7.989 -13.710 1.00 72.43 H new ATOM 0 HD3 LYS A 21 -24.341 -6.655 -12.698 1.00 72.43 H new ATOM 0 HE2 LYS A 21 -22.791 -6.497 -15.307 1.00 74.03 H new ATOM 0 HE3 LYS A 21 -24.416 -5.918 -15.000 1.00 74.03 H new ATOM 0 HZ1 LYS A 21 -23.027 -4.045 -14.926 1.00 43.40 H new ATOM 0 HZ2 LYS A 21 -23.376 -4.387 -13.300 1.00 43.40 H new ATOM 0 HZ3 LYS A 21 -21.868 -4.815 -13.953 1.00 43.40 H new ATOM 328 N ARG A 22 -22.680 -9.927 -9.122 1.00 52.50 N ATOM 329 CA ARG A 22 -22.786 -11.214 -8.446 1.00 61.15 C ATOM 330 C ARG A 22 -24.069 -11.293 -7.625 1.00 32.23 C ATOM 331 O ARG A 22 -24.605 -12.377 -7.392 1.00 23.21 O ATOM 332 CB ARG A 22 -21.573 -11.440 -7.542 1.00 34.45 C ATOM 333 CG ARG A 22 -21.464 -10.435 -6.407 1.00 12.01 C ATOM 334 CD ARG A 22 -20.577 -10.954 -5.286 1.00 45.34 C ATOM 335 NE ARG A 22 -20.951 -10.397 -3.989 1.00 44.53 N ATOM 336 CZ ARG A 22 -20.224 -10.548 -2.888 1.00 11.55 C ATOM 337 NH1 ARG A 22 -19.091 -11.234 -2.926 1.00 24.42 N ATOM 338 NH2 ARG A 22 -20.631 -10.010 -1.744 1.00 62.44 N ATOM 0 H ARG A 22 -21.821 -9.415 -8.921 1.00 52.50 H new ATOM 0 HA ARG A 22 -22.814 -11.995 -9.206 1.00 61.15 H new ATOM 0 HB2 ARG A 22 -21.625 -12.445 -7.123 1.00 34.45 H new ATOM 0 HB3 ARG A 22 -20.667 -11.393 -8.146 1.00 34.45 H new ATOM 0 HG2 ARG A 22 -21.060 -9.497 -6.788 1.00 12.01 H new ATOM 0 HG3 ARG A 22 -22.458 -10.218 -6.015 1.00 12.01 H new ATOM 0 HD2 ARG A 22 -20.643 -12.041 -5.246 1.00 45.34 H new ATOM 0 HD3 ARG A 22 -19.538 -10.705 -5.501 1.00 45.34 H new ATOM 0 HE ARG A 22 -21.818 -9.863 -3.925 1.00 44.53 H new ATOM 0 HH11 ARG A 22 -18.775 -11.648 -3.803 1.00 24.42 H new ATOM 0 HH12 ARG A 22 -18.535 -11.348 -2.078 1.00 24.42 H new ATOM 0 HH21 ARG A 22 -21.502 -9.481 -1.711 1.00 62.44 H new ATOM 0 HH22 ARG A 22 -20.072 -10.126 -0.899 1.00 62.44 H new ATOM 352 N LYS A 23 -24.558 -10.138 -7.187 1.00 45.41 N ATOM 353 CA LYS A 23 -25.778 -10.074 -6.392 1.00 30.11 C ATOM 354 C LYS A 23 -26.925 -10.790 -7.098 1.00 12.30 C ATOM 355 O LYS A 23 -27.592 -11.643 -6.512 1.00 2.55 O ATOM 356 CB LYS A 23 -26.160 -8.617 -6.122 1.00 75.15 C ATOM 357 CG LYS A 23 -27.075 -8.440 -4.923 1.00 31.22 C ATOM 358 CD LYS A 23 -26.652 -7.257 -4.068 1.00 64.24 C ATOM 359 CE LYS A 23 -27.413 -5.996 -4.446 1.00 13.12 C ATOM 360 NZ LYS A 23 -28.499 -5.691 -3.473 1.00 23.32 N ATOM 0 H LYS A 23 -24.127 -9.232 -7.370 1.00 45.41 H new ATOM 0 HA LYS A 23 -25.590 -10.575 -5.442 1.00 30.11 H new ATOM 0 HB2 LYS A 23 -25.252 -8.035 -5.964 1.00 75.15 H new ATOM 0 HB3 LYS A 23 -26.650 -8.209 -7.006 1.00 75.15 H new ATOM 0 HG2 LYS A 23 -28.100 -8.295 -5.265 1.00 31.22 H new ATOM 0 HG3 LYS A 23 -27.065 -9.348 -4.320 1.00 31.22 H new ATOM 0 HD2 LYS A 23 -26.825 -7.486 -3.017 1.00 64.24 H new ATOM 0 HD3 LYS A 23 -25.582 -7.086 -4.185 1.00 64.24 H new ATOM 0 HE2 LYS A 23 -26.721 -5.155 -4.494 1.00 13.12 H new ATOM 0 HE3 LYS A 23 -27.840 -6.114 -5.442 1.00 13.12 H new ATOM 0 HZ1 LYS A 23 -28.994 -4.824 -3.766 1.00 23.32 H new ATOM 0 HZ2 LYS A 23 -29.173 -6.482 -3.446 1.00 23.32 H new ATOM 0 HZ3 LYS A 23 -28.089 -5.553 -2.527 1.00 23.32 H new