USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ -119:sc= 0.061 (180deg=-0.87) USER MOD Single : A 7 LYS NZ :NH3+ 142:sc= -0.112 (180deg=-1.56) USER MOD Single : A 10 THR OG1 : rot 6:sc= 0.655 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+ -138:sc= -0.694 (180deg=-2.37!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0391 K(o=-0.039,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.423 -3.189 -1.179 1.00 52.44 N ATOM 2 CA GLY A 1 0.936 -2.681 -1.202 1.00 62.31 C ATOM 3 C GLY A 1 1.014 -1.254 -1.706 1.00 41.13 C ATOM 4 O GLY A 1 0.032 -0.714 -2.216 1.00 75.52 O ATOM 0 H1 GLY A 1 -0.684 -3.438 -0.204 1.00 52.44 H new ATOM 0 H2 GLY A 1 -1.072 -2.459 -1.536 1.00 52.44 H new ATOM 0 H3 GLY A 1 -0.488 -4.035 -1.781 1.00 52.44 H new ATOM 0 HA2 GLY A 1 1.356 -2.732 -0.198 1.00 62.31 H new ATOM 0 HA3 GLY A 1 1.549 -3.321 -1.837 1.00 62.31 H new ATOM 8 N ILE A 2 2.184 -0.640 -1.563 1.00 32.34 N ATOM 9 CA ILE A 2 2.385 0.733 -2.007 1.00 40.20 C ATOM 10 C ILE A 2 2.198 0.856 -3.515 1.00 53.04 C ATOM 11 O ILE A 2 1.278 1.525 -3.985 1.00 3.21 O ATOM 12 CB ILE A 2 3.788 1.247 -1.632 1.00 32.51 C ATOM 13 CG1 ILE A 2 4.039 1.061 -0.134 1.00 12.21 C ATOM 14 CG2 ILE A 2 3.939 2.709 -2.023 1.00 13.12 C ATOM 15 CD1 ILE A 2 3.050 1.800 0.740 1.00 32.14 C ATOM 0 H ILE A 2 3.007 -1.072 -1.143 1.00 32.34 H new ATOM 0 HA ILE A 2 1.636 1.341 -1.499 1.00 40.20 H new ATOM 0 HB ILE A 2 4.530 0.667 -2.180 1.00 32.51 H new ATOM 0 HG12 ILE A 2 3.998 -0.002 0.104 1.00 12.21 H new ATOM 0 HG13 ILE A 2 5.047 1.402 0.103 1.00 12.21 H new ATOM 0 HG21 ILE A 2 4.936 3.057 -1.751 1.00 13.12 H new ATOM 0 HG22 ILE A 2 3.798 2.814 -3.099 1.00 13.12 H new ATOM 0 HG23 ILE A 2 3.191 3.305 -1.499 1.00 13.12 H new ATOM 0 HD11 ILE A 2 3.288 1.623 1.789 1.00 32.14 H new ATOM 0 HD12 ILE A 2 3.106 2.868 0.530 1.00 32.14 H new ATOM 0 HD13 ILE A 2 2.042 1.442 0.532 1.00 32.14 H new ATOM 27 N GLY A 3 3.076 0.203 -4.271 1.00 11.03 N ATOM 28 CA GLY A 3 2.989 0.250 -5.719 1.00 1.35 C ATOM 29 C GLY A 3 1.685 -0.319 -6.240 1.00 73.20 C ATOM 30 O GLY A 3 1.319 -0.095 -7.393 1.00 61.25 O ATOM 0 H GLY A 3 3.846 -0.358 -3.906 1.00 11.03 H new ATOM 0 HA2 GLY A 3 3.090 1.283 -6.053 1.00 1.35 H new ATOM 0 HA3 GLY A 3 3.822 -0.307 -6.148 1.00 1.35 H new ATOM 34 N ALA A 4 0.982 -1.059 -5.389 1.00 32.40 N ATOM 35 CA ALA A 4 -0.289 -1.663 -5.770 1.00 52.54 C ATOM 36 C ALA A 4 -1.406 -0.624 -5.790 1.00 64.02 C ATOM 37 O ALA A 4 -2.445 -0.827 -6.417 1.00 74.42 O ATOM 38 CB ALA A 4 -0.640 -2.799 -4.822 1.00 22.24 C ATOM 0 H ALA A 4 1.271 -1.255 -4.431 1.00 32.40 H new ATOM 0 HA ALA A 4 -0.184 -2.066 -6.777 1.00 52.54 H new ATOM 0 HB1 ALA A 4 -1.591 -3.240 -5.119 1.00 22.24 H new ATOM 0 HB2 ALA A 4 0.140 -3.559 -4.860 1.00 22.24 H new ATOM 0 HB3 ALA A 4 -0.721 -2.413 -3.806 1.00 22.24 H new ATOM 44 N VAL A 5 -1.184 0.490 -5.099 1.00 60.32 N ATOM 45 CA VAL A 5 -2.171 1.561 -5.038 1.00 34.31 C ATOM 46 C VAL A 5 -2.618 1.977 -6.435 1.00 34.32 C ATOM 47 O VAL A 5 -3.800 2.235 -6.670 1.00 23.44 O ATOM 48 CB VAL A 5 -1.617 2.794 -4.300 1.00 31.44 C ATOM 49 CG1 VAL A 5 -0.504 3.444 -5.107 1.00 22.31 C ATOM 50 CG2 VAL A 5 -2.732 3.789 -4.015 1.00 5.12 C ATOM 0 H VAL A 5 -0.329 0.674 -4.574 1.00 60.32 H new ATOM 0 HA VAL A 5 -3.027 1.171 -4.487 1.00 34.31 H new ATOM 0 HB VAL A 5 -1.199 2.469 -3.347 1.00 31.44 H new ATOM 0 HG11 VAL A 5 -0.125 4.313 -4.570 1.00 22.31 H new ATOM 0 HG12 VAL A 5 0.304 2.728 -5.255 1.00 22.31 H new ATOM 0 HG13 VAL A 5 -0.892 3.757 -6.076 1.00 22.31 H new ATOM 0 HG21 VAL A 5 -2.323 4.654 -3.493 1.00 5.12 H new ATOM 0 HG22 VAL A 5 -3.181 4.111 -4.954 1.00 5.12 H new ATOM 0 HG23 VAL A 5 -3.492 3.316 -3.393 1.00 5.12 H new ATOM 60 N LEU A 6 -1.667 2.040 -7.360 1.00 31.12 N ATOM 61 CA LEU A 6 -1.962 2.424 -8.736 1.00 12.32 C ATOM 62 C LEU A 6 -2.593 1.266 -9.501 1.00 70.25 C ATOM 63 O LEU A 6 -3.413 1.472 -10.397 1.00 25.11 O ATOM 64 CB LEU A 6 -0.686 2.883 -9.443 1.00 3.01 C ATOM 65 CG LEU A 6 0.515 1.943 -9.337 1.00 23.42 C ATOM 66 CD1 LEU A 6 1.084 1.645 -10.716 1.00 35.24 C ATOM 67 CD2 LEU A 6 1.585 2.543 -8.436 1.00 34.24 C ATOM 0 H LEU A 6 -0.685 1.830 -7.182 1.00 31.12 H new ATOM 0 HA LEU A 6 -2.673 3.250 -8.712 1.00 12.32 H new ATOM 0 HB2 LEU A 6 -0.913 3.032 -10.499 1.00 3.01 H new ATOM 0 HB3 LEU A 6 -0.399 3.854 -9.038 1.00 3.01 H new ATOM 0 HG LEU A 6 0.179 1.005 -8.894 1.00 23.42 H new ATOM 0 HD11 LEU A 6 1.938 0.975 -10.620 1.00 35.24 H new ATOM 0 HD12 LEU A 6 0.318 1.172 -11.331 1.00 35.24 H new ATOM 0 HD13 LEU A 6 1.404 2.575 -11.186 1.00 35.24 H new ATOM 0 HD21 LEU A 6 2.432 1.860 -8.372 1.00 34.24 H new ATOM 0 HD22 LEU A 6 1.917 3.495 -8.850 1.00 34.24 H new ATOM 0 HD23 LEU A 6 1.173 2.704 -7.440 1.00 34.24 H new ATOM 79 N LYS A 7 -2.207 0.046 -9.142 1.00 54.10 N ATOM 80 CA LYS A 7 -2.737 -1.147 -9.792 1.00 1.12 C ATOM 81 C LYS A 7 -4.207 -1.350 -9.441 1.00 33.41 C ATOM 82 O LYS A 7 -5.049 -1.517 -10.323 1.00 53.25 O ATOM 83 CB LYS A 7 -1.928 -2.379 -9.380 1.00 10.15 C ATOM 84 CG LYS A 7 -0.652 -2.565 -10.182 1.00 71.32 C ATOM 85 CD LYS A 7 0.546 -1.956 -9.474 1.00 42.41 C ATOM 86 CE LYS A 7 1.816 -2.105 -10.298 1.00 52.33 C ATOM 87 NZ LYS A 7 1.650 -1.563 -11.675 1.00 50.34 N ATOM 0 H LYS A 7 -1.529 -0.142 -8.404 1.00 54.10 H new ATOM 0 HA LYS A 7 -2.655 -1.010 -10.870 1.00 1.12 H new ATOM 0 HB2 LYS A 7 -1.674 -2.300 -8.323 1.00 10.15 H new ATOM 0 HB3 LYS A 7 -2.551 -3.266 -9.493 1.00 10.15 H new ATOM 0 HG2 LYS A 7 -0.477 -3.628 -10.347 1.00 71.32 H new ATOM 0 HG3 LYS A 7 -0.768 -2.105 -11.163 1.00 71.32 H new ATOM 0 HD2 LYS A 7 0.358 -0.900 -9.281 1.00 42.41 H new ATOM 0 HD3 LYS A 7 0.681 -2.437 -8.505 1.00 42.41 H new ATOM 0 HE2 LYS A 7 2.635 -1.586 -9.800 1.00 52.33 H new ATOM 0 HE3 LYS A 7 2.092 -3.158 -10.353 1.00 52.33 H new ATOM 0 HZ1 LYS A 7 2.528 -1.090 -11.970 1.00 50.34 H new ATOM 0 HZ2 LYS A 7 1.439 -2.342 -12.331 1.00 50.34 H new ATOM 0 HZ3 LYS A 7 0.867 -0.879 -11.687 1.00 50.34 H new ATOM 101 N VAL A 8 -4.510 -1.334 -8.147 1.00 21.44 N ATOM 102 CA VAL A 8 -5.879 -1.515 -7.679 1.00 52.53 C ATOM 103 C VAL A 8 -6.836 -0.575 -8.405 1.00 64.23 C ATOM 104 O VAL A 8 -8.024 -0.867 -8.543 1.00 55.41 O ATOM 105 CB VAL A 8 -5.991 -1.272 -6.162 1.00 52.35 C ATOM 106 CG1 VAL A 8 -5.199 -2.318 -5.394 1.00 70.40 C ATOM 107 CG2 VAL A 8 -5.518 0.131 -5.812 1.00 21.24 C ATOM 0 H VAL A 8 -3.825 -1.197 -7.404 1.00 21.44 H new ATOM 0 HA VAL A 8 -6.154 -2.548 -7.895 1.00 52.53 H new ATOM 0 HB VAL A 8 -7.038 -1.360 -5.873 1.00 52.35 H new ATOM 0 HG11 VAL A 8 -5.290 -2.130 -4.324 1.00 70.40 H new ATOM 0 HG12 VAL A 8 -5.589 -3.310 -5.623 1.00 70.40 H new ATOM 0 HG13 VAL A 8 -4.150 -2.265 -5.684 1.00 70.40 H new ATOM 0 HG21 VAL A 8 -5.604 0.286 -4.737 1.00 21.24 H new ATOM 0 HG22 VAL A 8 -4.477 0.250 -6.114 1.00 21.24 H new ATOM 0 HG23 VAL A 8 -6.133 0.863 -6.334 1.00 21.24 H new ATOM 117 N LEU A 9 -6.310 0.553 -8.869 1.00 3.24 N ATOM 118 CA LEU A 9 -7.117 1.537 -9.582 1.00 44.12 C ATOM 119 C LEU A 9 -7.855 0.891 -10.750 1.00 52.52 C ATOM 120 O LEU A 9 -8.989 1.259 -11.062 1.00 64.22 O ATOM 121 CB LEU A 9 -6.234 2.678 -10.090 1.00 44.14 C ATOM 122 CG LEU A 9 -5.332 3.344 -9.050 1.00 31.40 C ATOM 123 CD1 LEU A 9 -4.679 4.590 -9.628 1.00 72.51 C ATOM 124 CD2 LEU A 9 -6.126 3.687 -7.798 1.00 40.20 C ATOM 0 H LEU A 9 -5.328 0.809 -8.764 1.00 3.24 H new ATOM 0 HA LEU A 9 -7.855 1.939 -8.887 1.00 44.12 H new ATOM 0 HB2 LEU A 9 -5.606 2.294 -10.894 1.00 44.14 H new ATOM 0 HB3 LEU A 9 -6.878 3.442 -10.526 1.00 44.14 H new ATOM 0 HG LEU A 9 -4.545 2.641 -8.776 1.00 31.40 H new ATOM 0 HD11 LEU A 9 -4.041 5.050 -8.873 1.00 72.51 H new ATOM 0 HD12 LEU A 9 -4.077 4.317 -10.494 1.00 72.51 H new ATOM 0 HD13 LEU A 9 -5.451 5.298 -9.931 1.00 72.51 H new ATOM 0 HD21 LEU A 9 -5.469 4.160 -7.069 1.00 40.20 H new ATOM 0 HD22 LEU A 9 -6.934 4.371 -8.056 1.00 40.20 H new ATOM 0 HD23 LEU A 9 -6.545 2.775 -7.372 1.00 40.20 H new ATOM 136 N THR A 10 -7.206 -0.075 -11.393 1.00 15.14 N ATOM 137 CA THR A 10 -7.801 -0.773 -12.525 1.00 54.23 C ATOM 138 C THR A 10 -8.568 -2.009 -12.069 1.00 0.24 C ATOM 139 O THR A 10 -9.581 -2.380 -12.663 1.00 43.42 O ATOM 140 CB THR A 10 -6.731 -1.196 -13.550 1.00 15.34 C ATOM 141 OG1 THR A 10 -5.615 -1.788 -12.876 1.00 13.11 O ATOM 142 CG2 THR A 10 -6.262 -0.001 -14.366 1.00 60.11 C ATOM 0 H THR A 10 -6.268 -0.391 -11.148 1.00 15.14 H new ATOM 0 HA THR A 10 -8.492 -0.075 -12.998 1.00 54.23 H new ATOM 0 HB THR A 10 -7.175 -1.926 -14.227 1.00 15.34 H new ATOM 0 HG1 THR A 10 -5.821 -1.883 -11.923 1.00 13.11 H new ATOM 0 HG21 THR A 10 -5.507 -0.324 -15.083 1.00 60.11 H new ATOM 0 HG22 THR A 10 -7.109 0.430 -14.900 1.00 60.11 H new ATOM 0 HG23 THR A 10 -5.834 0.748 -13.700 1.00 60.11 H new ATOM 150 N THR A 11 -8.079 -2.644 -11.008 1.00 35.12 N ATOM 151 CA THR A 11 -8.718 -3.839 -10.471 1.00 75.03 C ATOM 152 C THR A 11 -10.059 -3.504 -9.827 1.00 41.25 C ATOM 153 O THR A 11 -10.928 -4.364 -9.696 1.00 71.51 O ATOM 154 CB THR A 11 -7.822 -4.536 -9.431 1.00 31.43 C ATOM 155 OG1 THR A 11 -6.454 -4.484 -9.849 1.00 63.02 O ATOM 156 CG2 THR A 11 -8.244 -5.985 -9.238 1.00 25.34 C ATOM 0 H THR A 11 -7.242 -2.350 -10.504 1.00 35.12 H new ATOM 0 HA THR A 11 -8.880 -4.515 -11.311 1.00 75.03 H new ATOM 0 HB THR A 11 -7.931 -4.013 -8.481 1.00 31.43 H new ATOM 0 HG1 THR A 11 -5.891 -4.928 -9.181 1.00 63.02 H new ATOM 0 HG21 THR A 11 -7.597 -6.457 -8.499 1.00 25.34 H new ATOM 0 HG22 THR A 11 -9.277 -6.020 -8.891 1.00 25.34 H new ATOM 0 HG23 THR A 11 -8.161 -6.517 -10.186 1.00 25.34 H new ATOM 164 N GLY A 12 -10.220 -2.246 -9.428 1.00 12.04 N ATOM 165 CA GLY A 12 -11.459 -1.819 -8.802 1.00 65.35 C ATOM 166 C GLY A 12 -12.593 -1.682 -9.798 1.00 73.10 C ATOM 167 O GLY A 12 -13.765 -1.688 -9.419 1.00 54.15 O ATOM 0 H GLY A 12 -9.515 -1.515 -9.527 1.00 12.04 H new ATOM 0 HA2 GLY A 12 -11.740 -2.538 -8.032 1.00 65.35 H new ATOM 0 HA3 GLY A 12 -11.300 -0.863 -8.303 1.00 65.35 H new ATOM 171 N LEU A 13 -12.246 -1.557 -11.074 1.00 55.32 N ATOM 172 CA LEU A 13 -13.245 -1.415 -12.128 1.00 72.41 C ATOM 173 C LEU A 13 -14.106 -2.670 -12.234 1.00 70.23 C ATOM 174 O LEU A 13 -15.329 -2.627 -12.101 1.00 11.24 O ATOM 175 CB LEU A 13 -12.564 -1.135 -13.469 1.00 33.31 C ATOM 176 CG LEU A 13 -13.291 -1.652 -14.711 1.00 43.45 C ATOM 177 CD1 LEU A 13 -14.655 -0.994 -14.844 1.00 14.21 C ATOM 178 CD2 LEU A 13 -12.455 -1.405 -15.959 1.00 24.41 C ATOM 0 H LEU A 13 -11.281 -1.551 -11.404 1.00 55.32 H new ATOM 0 HA LEU A 13 -13.890 -0.574 -11.873 1.00 72.41 H new ATOM 0 HB2 LEU A 13 -12.435 -0.057 -13.570 1.00 33.31 H new ATOM 0 HB3 LEU A 13 -11.567 -1.575 -13.446 1.00 33.31 H new ATOM 0 HG LEU A 13 -13.438 -2.727 -14.602 1.00 43.45 H new ATOM 0 HD11 LEU A 13 -15.157 -1.374 -15.733 1.00 14.21 H new ATOM 0 HD12 LEU A 13 -15.256 -1.221 -13.963 1.00 14.21 H new ATOM 0 HD13 LEU A 13 -14.531 0.085 -14.931 1.00 14.21 H new ATOM 0 HD21 LEU A 13 -12.987 -1.779 -16.833 1.00 24.41 H new ATOM 0 HD22 LEU A 13 -12.277 -0.336 -16.072 1.00 24.41 H new ATOM 0 HD23 LEU A 13 -11.501 -1.923 -15.866 1.00 24.41 H new ATOM 190 N PRO A 14 -13.454 -3.817 -12.478 1.00 41.45 N ATOM 191 CA PRO A 14 -14.140 -5.106 -12.605 1.00 43.10 C ATOM 192 C PRO A 14 -14.704 -5.596 -11.276 1.00 5.44 C ATOM 193 O PRO A 14 -15.670 -6.356 -11.243 1.00 71.51 O ATOM 194 CB PRO A 14 -13.038 -6.047 -13.098 1.00 24.14 C ATOM 195 CG PRO A 14 -11.769 -5.429 -12.619 1.00 55.54 C ATOM 196 CD PRO A 14 -11.997 -3.942 -12.649 1.00 63.42 C ATOM 0 HA PRO A 14 -14.999 -5.046 -13.273 1.00 43.10 H new ATOM 0 HB2 PRO A 14 -13.166 -7.052 -12.695 1.00 24.14 H new ATOM 0 HB3 PRO A 14 -13.050 -6.136 -14.184 1.00 24.14 H new ATOM 0 HG2 PRO A 14 -11.526 -5.767 -11.611 1.00 55.54 H new ATOM 0 HG3 PRO A 14 -10.932 -5.709 -13.259 1.00 55.54 H new ATOM 0 HD2 PRO A 14 -11.454 -3.436 -11.851 1.00 63.42 H new ATOM 0 HD3 PRO A 14 -11.664 -3.503 -13.589 1.00 63.42 H new ATOM 204 N ALA A 15 -14.093 -5.154 -10.181 1.00 14.23 N ATOM 205 CA ALA A 15 -14.537 -5.545 -8.848 1.00 65.54 C ATOM 206 C ALA A 15 -15.702 -4.680 -8.381 1.00 3.21 C ATOM 207 O ALA A 15 -16.527 -5.114 -7.576 1.00 50.30 O ATOM 208 CB ALA A 15 -13.382 -5.458 -7.861 1.00 51.12 C ATOM 0 H ALA A 15 -13.290 -4.525 -10.191 1.00 14.23 H new ATOM 0 HA ALA A 15 -14.883 -6.578 -8.895 1.00 65.54 H new ATOM 0 HB1 ALA A 15 -13.727 -5.753 -6.870 1.00 51.12 H new ATOM 0 HB2 ALA A 15 -12.581 -6.125 -8.179 1.00 51.12 H new ATOM 0 HB3 ALA A 15 -13.010 -4.434 -7.826 1.00 51.12 H new ATOM 214 N LEU A 16 -15.763 -3.454 -8.889 1.00 70.13 N ATOM 215 CA LEU A 16 -16.828 -2.526 -8.523 1.00 64.41 C ATOM 216 C LEU A 16 -18.194 -3.086 -8.907 1.00 23.35 C ATOM 217 O LEU A 16 -19.053 -3.294 -8.049 1.00 51.34 O ATOM 218 CB LEU A 16 -16.609 -1.174 -9.203 1.00 42.14 C ATOM 219 CG LEU A 16 -17.765 -0.178 -9.104 1.00 43.22 C ATOM 220 CD1 LEU A 16 -17.276 1.155 -8.558 1.00 22.41 C ATOM 221 CD2 LEU A 16 -18.425 0.010 -10.462 1.00 44.45 C ATOM 0 H LEU A 16 -15.088 -3.079 -9.555 1.00 70.13 H new ATOM 0 HA LEU A 16 -16.802 -2.390 -7.442 1.00 64.41 H new ATOM 0 HB2 LEU A 16 -15.720 -0.713 -8.772 1.00 42.14 H new ATOM 0 HB3 LEU A 16 -16.397 -1.350 -10.258 1.00 42.14 H new ATOM 0 HG LEU A 16 -18.507 -0.580 -8.414 1.00 43.22 H new ATOM 0 HD11 LEU A 16 -18.112 1.851 -8.495 1.00 22.41 H new ATOM 0 HD12 LEU A 16 -16.851 1.008 -7.565 1.00 22.41 H new ATOM 0 HD13 LEU A 16 -16.514 1.563 -9.222 1.00 22.41 H new ATOM 0 HD21 LEU A 16 -19.245 0.722 -10.372 1.00 44.45 H new ATOM 0 HD22 LEU A 16 -17.692 0.389 -11.174 1.00 44.45 H new ATOM 0 HD23 LEU A 16 -18.812 -0.946 -10.814 1.00 44.45 H new ATOM 233 N ILE A 17 -18.386 -3.331 -10.198 1.00 43.54 N ATOM 234 CA ILE A 17 -19.646 -3.870 -10.694 1.00 41.33 C ATOM 235 C ILE A 17 -19.830 -5.321 -10.264 1.00 61.13 C ATOM 236 O ILE A 17 -20.954 -5.787 -10.079 1.00 53.41 O ATOM 237 CB ILE A 17 -19.728 -3.787 -12.230 1.00 14.51 C ATOM 238 CG1 ILE A 17 -18.878 -4.887 -12.868 1.00 52.24 C ATOM 239 CG2 ILE A 17 -19.278 -2.415 -12.711 1.00 70.30 C ATOM 240 CD1 ILE A 17 -17.390 -4.641 -12.759 1.00 2.42 C ATOM 0 H ILE A 17 -17.685 -3.165 -10.920 1.00 43.54 H new ATOM 0 HA ILE A 17 -20.441 -3.262 -10.263 1.00 41.33 H new ATOM 0 HB ILE A 17 -20.765 -3.934 -12.533 1.00 14.51 H new ATOM 0 HG12 ILE A 17 -19.116 -5.839 -12.395 1.00 52.24 H new ATOM 0 HG13 ILE A 17 -19.147 -4.978 -13.920 1.00 52.24 H new ATOM 0 HG21 ILE A 17 -19.341 -2.372 -13.798 1.00 70.30 H new ATOM 0 HG22 ILE A 17 -19.922 -1.649 -12.279 1.00 70.30 H new ATOM 0 HG23 ILE A 17 -18.248 -2.240 -12.401 1.00 70.30 H new ATOM 0 HD11 ILE A 17 -16.850 -5.461 -13.233 1.00 2.42 H new ATOM 0 HD12 ILE A 17 -17.138 -3.705 -13.258 1.00 2.42 H new ATOM 0 HD13 ILE A 17 -17.107 -4.580 -11.708 1.00 2.42 H new ATOM 252 N SER A 18 -18.718 -6.031 -10.106 1.00 25.24 N ATOM 253 CA SER A 18 -18.756 -7.431 -9.699 1.00 24.00 C ATOM 254 C SER A 18 -19.509 -7.594 -8.382 1.00 43.21 C ATOM 255 O SER A 18 -20.152 -8.616 -8.145 1.00 22.32 O ATOM 256 CB SER A 18 -17.335 -7.982 -9.559 1.00 34.20 C ATOM 257 OG SER A 18 -17.331 -9.206 -8.844 1.00 13.53 O ATOM 0 H SER A 18 -17.779 -5.660 -10.254 1.00 25.24 H new ATOM 0 HA SER A 18 -19.282 -7.994 -10.470 1.00 24.00 H new ATOM 0 HB2 SER A 18 -16.901 -8.133 -10.547 1.00 34.20 H new ATOM 0 HB3 SER A 18 -16.708 -7.254 -9.044 1.00 34.20 H new ATOM 0 HG SER A 18 -16.412 -9.538 -8.769 1.00 13.53 H new ATOM 263 N TRP A 19 -19.423 -6.579 -7.530 1.00 52.21 N ATOM 264 CA TRP A 19 -20.096 -6.608 -6.236 1.00 72.54 C ATOM 265 C TRP A 19 -21.609 -6.692 -6.411 1.00 45.43 C ATOM 266 O TRP A 19 -22.264 -7.552 -5.823 1.00 20.11 O ATOM 267 CB TRP A 19 -19.732 -5.367 -5.420 1.00 52.05 C ATOM 268 CG TRP A 19 -20.290 -5.386 -4.029 1.00 43.14 C ATOM 269 CD1 TRP A 19 -21.605 -5.299 -3.672 1.00 60.33 C ATOM 270 CD2 TRP A 19 -19.547 -5.497 -2.810 1.00 53.41 C ATOM 271 NE1 TRP A 19 -21.725 -5.349 -2.304 1.00 70.44 N ATOM 272 CE2 TRP A 19 -20.477 -5.471 -1.752 1.00 73.24 C ATOM 273 CE3 TRP A 19 -18.188 -5.617 -2.509 1.00 11.21 C ATOM 274 CZ2 TRP A 19 -20.089 -5.560 -0.418 1.00 73.32 C ATOM 275 CZ3 TRP A 19 -17.805 -5.705 -1.184 1.00 44.23 C ATOM 276 CH2 TRP A 19 -18.752 -5.677 -0.152 1.00 71.13 C ATOM 0 H TRP A 19 -18.894 -5.726 -7.711 1.00 52.21 H new ATOM 0 HA TRP A 19 -19.761 -7.496 -5.700 1.00 72.54 H new ATOM 0 HB2 TRP A 19 -18.647 -5.281 -5.367 1.00 52.05 H new ATOM 0 HB3 TRP A 19 -20.097 -4.480 -5.938 1.00 52.05 H new ATOM 0 HD1 TRP A 19 -22.430 -5.205 -4.363 1.00 60.33 H new ATOM 0 HE1 TRP A 19 -22.601 -5.303 -1.784 1.00 70.44 H new ATOM 0 HE3 TRP A 19 -17.450 -5.641 -3.297 1.00 11.21 H new ATOM 0 HZ2 TRP A 19 -20.818 -5.537 0.379 1.00 73.32 H new ATOM 0 HZ3 TRP A 19 -16.757 -5.797 -0.940 1.00 44.23 H new ATOM 0 HH2 TRP A 19 -18.420 -5.749 0.873 1.00 71.13 H new ATOM 287 N ILE A 20 -22.156 -5.793 -7.223 1.00 32.32 N ATOM 288 CA ILE A 20 -23.592 -5.767 -7.475 1.00 65.22 C ATOM 289 C ILE A 20 -24.011 -6.918 -8.383 1.00 31.51 C ATOM 290 O ILE A 20 -25.122 -7.437 -8.273 1.00 72.42 O ATOM 291 CB ILE A 20 -24.026 -4.437 -8.118 1.00 50.12 C ATOM 292 CG1 ILE A 20 -25.531 -4.447 -8.395 1.00 43.34 C ATOM 293 CG2 ILE A 20 -23.247 -4.189 -9.401 1.00 71.54 C ATOM 294 CD1 ILE A 20 -26.372 -4.646 -7.155 1.00 35.25 C ATOM 0 H ILE A 20 -21.627 -5.074 -7.717 1.00 32.32 H new ATOM 0 HA ILE A 20 -24.085 -5.872 -6.508 1.00 65.22 H new ATOM 0 HB ILE A 20 -23.809 -3.626 -7.423 1.00 50.12 H new ATOM 0 HG12 ILE A 20 -25.812 -3.505 -8.867 1.00 43.34 H new ATOM 0 HG13 ILE A 20 -25.756 -5.240 -9.108 1.00 43.34 H new ATOM 0 HG21 ILE A 20 -23.565 -3.245 -9.843 1.00 71.54 H new ATOM 0 HG22 ILE A 20 -22.181 -4.143 -9.177 1.00 71.54 H new ATOM 0 HG23 ILE A 20 -23.435 -5.001 -10.104 1.00 71.54 H new ATOM 0 HD11 ILE A 20 -27.428 -4.642 -7.427 1.00 35.25 H new ATOM 0 HD12 ILE A 20 -26.120 -5.601 -6.693 1.00 35.25 H new ATOM 0 HD13 ILE A 20 -26.176 -3.839 -6.449 1.00 35.25 H new ATOM 306 N LYS A 21 -23.114 -7.315 -9.279 1.00 60.21 N ATOM 307 CA LYS A 21 -23.388 -8.408 -10.205 1.00 51.30 C ATOM 308 C LYS A 21 -23.602 -9.717 -9.453 1.00 60.41 C ATOM 309 O LYS A 21 -24.570 -10.436 -9.703 1.00 24.42 O ATOM 310 CB LYS A 21 -22.236 -8.561 -11.201 1.00 21.15 C ATOM 311 CG LYS A 21 -22.242 -7.517 -12.304 1.00 35.31 C ATOM 312 CD LYS A 21 -23.536 -7.555 -13.100 1.00 34.04 C ATOM 313 CE LYS A 21 -23.286 -7.326 -14.582 1.00 50.42 C ATOM 314 NZ LYS A 21 -24.557 -7.150 -15.339 1.00 4.34 N ATOM 0 H LYS A 21 -22.190 -6.896 -9.384 1.00 60.21 H new ATOM 0 HA LYS A 21 -24.301 -8.169 -10.750 1.00 51.30 H new ATOM 0 HB2 LYS A 21 -21.291 -8.502 -10.662 1.00 21.15 H new ATOM 0 HB3 LYS A 21 -22.285 -9.553 -11.651 1.00 21.15 H new ATOM 0 HG2 LYS A 21 -22.110 -6.526 -11.869 1.00 35.31 H new ATOM 0 HG3 LYS A 21 -21.398 -7.687 -12.972 1.00 35.31 H new ATOM 0 HD2 LYS A 21 -24.024 -8.519 -12.957 1.00 34.04 H new ATOM 0 HD3 LYS A 21 -24.219 -6.793 -12.723 1.00 34.04 H new ATOM 0 HE2 LYS A 21 -22.660 -6.443 -14.712 1.00 50.42 H new ATOM 0 HE3 LYS A 21 -22.733 -8.171 -14.992 1.00 50.42 H new ATOM 0 HZ1 LYS A 21 -24.502 -7.672 -16.237 1.00 4.34 H new ATOM 0 HZ2 LYS A 21 -25.351 -7.515 -14.774 1.00 4.34 H new ATOM 0 HZ3 LYS A 21 -24.707 -6.140 -15.535 1.00 4.34 H new ATOM 328 N ARG A 22 -22.694 -10.020 -8.531 1.00 61.21 N ATOM 329 CA ARG A 22 -22.784 -11.243 -7.743 1.00 30.32 C ATOM 330 C ARG A 22 -24.049 -11.248 -6.890 1.00 32.42 C ATOM 331 O ARG A 22 -24.538 -12.306 -6.490 1.00 44.40 O ATOM 332 CB ARG A 22 -21.552 -11.390 -6.848 1.00 31.52 C ATOM 333 CG ARG A 22 -21.454 -10.327 -5.767 1.00 13.34 C ATOM 334 CD ARG A 22 -20.624 -10.807 -4.586 1.00 52.33 C ATOM 335 NE ARG A 22 -21.409 -11.617 -3.659 1.00 21.12 N ATOM 336 CZ ARG A 22 -22.303 -11.112 -2.816 1.00 51.45 C ATOM 337 NH1 ARG A 22 -22.525 -9.805 -2.786 1.00 1.24 N ATOM 338 NH2 ARG A 22 -22.978 -11.914 -2.003 1.00 41.11 N ATOM 0 H ARG A 22 -21.888 -9.435 -8.311 1.00 61.21 H new ATOM 0 HA ARG A 22 -22.827 -12.087 -8.432 1.00 30.32 H new ATOM 0 HB2 ARG A 22 -21.570 -12.373 -6.378 1.00 31.52 H new ATOM 0 HB3 ARG A 22 -20.656 -11.349 -7.468 1.00 31.52 H new ATOM 0 HG2 ARG A 22 -21.008 -9.424 -6.183 1.00 13.34 H new ATOM 0 HG3 ARG A 22 -22.454 -10.061 -5.426 1.00 13.34 H new ATOM 0 HD2 ARG A 22 -19.778 -11.390 -4.950 1.00 52.33 H new ATOM 0 HD3 ARG A 22 -20.214 -9.946 -4.058 1.00 52.33 H new ATOM 0 HE ARG A 22 -21.263 -12.626 -3.659 1.00 21.12 H new ATOM 0 HH11 ARG A 22 -22.009 -9.186 -3.411 1.00 1.24 H new ATOM 0 HH12 ARG A 22 -23.212 -9.419 -2.138 1.00 1.24 H new ATOM 0 HH21 ARG A 22 -22.811 -12.920 -2.025 1.00 41.11 H new ATOM 0 HH22 ARG A 22 -23.664 -11.525 -1.356 1.00 41.11 H new ATOM 352 N LYS A 23 -24.575 -10.060 -6.614 1.00 13.11 N ATOM 353 CA LYS A 23 -25.784 -9.926 -5.809 1.00 42.43 C ATOM 354 C LYS A 23 -26.877 -10.864 -6.309 1.00 74.13 C ATOM 355 O LYS A 23 -27.378 -11.704 -5.561 1.00 1.43 O ATOM 356 CB LYS A 23 -26.284 -8.480 -5.841 1.00 12.33 C ATOM 357 CG LYS A 23 -27.353 -8.183 -4.803 1.00 22.22 C ATOM 358 CD LYS A 23 -26.754 -8.024 -3.416 1.00 2.55 C ATOM 359 CE LYS A 23 -26.068 -6.675 -3.256 1.00 62.35 C ATOM 360 NZ LYS A 23 -25.657 -6.425 -1.847 1.00 42.02 N ATOM 0 H LYS A 23 -24.183 -9.175 -6.936 1.00 13.11 H new ATOM 0 HA LYS A 23 -25.539 -10.197 -4.782 1.00 42.43 H new ATOM 0 HB2 LYS A 23 -25.440 -7.809 -5.683 1.00 12.33 H new ATOM 0 HB3 LYS A 23 -26.682 -8.264 -6.832 1.00 12.33 H new ATOM 0 HG2 LYS A 23 -27.885 -7.272 -5.077 1.00 22.22 H new ATOM 0 HG3 LYS A 23 -28.086 -8.989 -4.793 1.00 22.22 H new ATOM 0 HD2 LYS A 23 -27.538 -8.126 -2.666 1.00 2.55 H new ATOM 0 HD3 LYS A 23 -26.035 -8.823 -3.235 1.00 2.55 H new ATOM 0 HE2 LYS A 23 -25.191 -6.635 -3.903 1.00 62.35 H new ATOM 0 HE3 LYS A 23 -26.742 -5.884 -3.583 1.00 62.35 H new ATOM 0 HZ1 LYS A 23 -25.194 -5.496 -1.780 1.00 42.02 H new ATOM 0 HZ2 LYS A 23 -26.496 -6.438 -1.233 1.00 42.02 H new ATOM 0 HZ3 LYS A 23 -24.994 -7.166 -1.542 1.00 42.02 H new ATOM 374 N ARG A 24 -27.242 -10.717 -7.579 1.00 14.13 N ATOM 375 CA ARG A 24 -28.276 -11.552 -8.178 1.00 54.20 C ATOM 376 C ARG A 24 -27.720 -12.342 -9.359 1.00 33.10 C ATOM 377 O ARG A 24 -27.980 -13.537 -9.495 1.00 21.32 O ATOM 378 CB ARG A 24 -29.455 -10.691 -8.636 1.00 41.24 C ATOM 379 CG ARG A 24 -29.045 -9.319 -9.147 1.00 22.21 C ATOM 380 CD ARG A 24 -29.925 -8.869 -10.302 1.00 51.41 C ATOM 381 NE ARG A 24 -30.239 -7.444 -10.228 1.00 63.22 N ATOM 382 CZ ARG A 24 -31.063 -6.919 -9.329 1.00 55.11 C ATOM 383 NH1 ARG A 24 -31.654 -7.697 -8.432 1.00 51.43 N ATOM 384 NH2 ARG A 24 -31.299 -5.613 -9.326 1.00 25.04 N ATOM 0 H ARG A 24 -26.837 -10.028 -8.212 1.00 14.13 H new ATOM 0 HA ARG A 24 -28.622 -12.257 -7.422 1.00 54.20 H new ATOM 0 HB2 ARG A 24 -29.993 -11.217 -9.424 1.00 41.24 H new ATOM 0 HB3 ARG A 24 -30.148 -10.567 -7.804 1.00 41.24 H new ATOM 0 HG2 ARG A 24 -29.108 -8.594 -8.336 1.00 22.21 H new ATOM 0 HG3 ARG A 24 -28.004 -9.346 -9.470 1.00 22.21 H new ATOM 0 HD2 ARG A 24 -29.421 -9.081 -11.245 1.00 51.41 H new ATOM 0 HD3 ARG A 24 -30.850 -9.445 -10.298 1.00 51.41 H new ATOM 0 HE ARG A 24 -29.801 -6.818 -10.904 1.00 63.22 H new ATOM 0 HH11 ARG A 24 -31.476 -8.701 -8.432 1.00 51.43 H new ATOM 0 HH12 ARG A 24 -32.287 -7.291 -7.742 1.00 51.43 H new ATOM 0 HH21 ARG A 24 -30.847 -5.012 -10.015 1.00 25.04 H new ATOM 0 HH22 ARG A 24 -31.932 -5.211 -8.635 1.00 25.04 H new ATOM 398 N GLN A 25 -26.956 -11.665 -10.210 1.00 25.44 N ATOM 399 CA GLN A 25 -26.364 -12.304 -11.379 1.00 74.53 C ATOM 400 C GLN A 25 -25.536 -11.308 -12.184 1.00 55.00 C ATOM 401 O GLN A 25 -25.680 -10.096 -12.024 1.00 21.32 O ATOM 402 CB GLN A 25 -27.457 -12.909 -12.263 1.00 62.10 C ATOM 403 CG GLN A 25 -27.421 -14.428 -12.321 1.00 50.34 C ATOM 404 CD GLN A 25 -27.790 -14.968 -13.689 1.00 34.13 C ATOM 405 OE1 GLN A 25 -28.903 -14.758 -14.172 1.00 52.02 O ATOM 406 NE2 GLN A 25 -26.856 -15.669 -14.321 1.00 12.13 N ATOM 0 H GLN A 25 -26.733 -10.675 -10.112 1.00 25.44 H new ATOM 0 HA GLN A 25 -25.704 -13.099 -11.032 1.00 74.53 H new ATOM 0 HB2 GLN A 25 -28.431 -12.591 -11.891 1.00 62.10 H new ATOM 0 HB3 GLN A 25 -27.356 -12.513 -13.273 1.00 62.10 H new ATOM 0 HG2 GLN A 25 -26.422 -14.775 -12.055 1.00 50.34 H new ATOM 0 HG3 GLN A 25 -28.108 -14.833 -11.577 1.00 50.34 H new ATOM 0 HE21 GLN A 25 -25.947 -15.819 -13.883 1.00 12.13 H new ATOM 0 HE22 GLN A 25 -27.048 -16.058 -15.244 1.00 12.13 H new ATOM 415 N GLN A 26 -24.671 -11.827 -13.048 1.00 63.25 N ATOM 416 CA GLN A 26 -23.819 -10.982 -13.877 1.00 52.11 C ATOM 417 C GLN A 26 -24.657 -10.097 -14.794 1.00 75.41 C ATOM 418 O GLN A 26 -25.112 -10.536 -15.851 1.00 52.14 O ATOM 419 CB GLN A 26 -22.866 -11.842 -14.709 1.00 54.34 C ATOM 420 CG GLN A 26 -21.495 -11.216 -14.904 1.00 3.32 C ATOM 421 CD GLN A 26 -21.293 -10.675 -16.306 1.00 15.24 C ATOM 422 OE1 GLN A 26 -21.208 -9.463 -16.510 1.00 30.53 O ATOM 423 NE2 GLN A 26 -21.216 -11.572 -17.281 1.00 73.24 N ATOM 0 H GLN A 26 -24.541 -12.828 -13.193 1.00 63.25 H new ATOM 0 HA GLN A 26 -23.235 -10.340 -13.217 1.00 52.11 H new ATOM 0 HB2 GLN A 26 -22.748 -12.811 -14.225 1.00 54.34 H new ATOM 0 HB3 GLN A 26 -23.314 -12.026 -15.685 1.00 54.34 H new ATOM 0 HG2 GLN A 26 -21.363 -10.408 -14.185 1.00 3.32 H new ATOM 0 HG3 GLN A 26 -20.727 -11.960 -14.692 1.00 3.32 H new ATOM 0 HE21 GLN A 26 -21.292 -12.566 -17.066 1.00 73.24 H new ATOM 0 HE22 GLN A 26 -21.081 -11.267 -18.245 1.00 73.24 H new TER 432 GLN A 26