USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 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+ 151:sc= 0 (180deg=-0.556) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 156:sc= 0.234 (180deg=0.0859) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.106 K(o=-0.11,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.811 -3.998 -2.619 1.00 1.34 N ATOM 2 CA GLY A 1 1.578 -3.116 -1.490 1.00 14.20 C ATOM 3 C GLY A 1 1.498 -1.659 -1.899 1.00 45.55 C ATOM 4 O GLY A 1 0.536 -1.239 -2.543 1.00 61.43 O ATOM 0 H1 GLY A 1 2.328 -4.842 -2.299 1.00 1.34 H new ATOM 0 H2 GLY A 1 0.899 -4.285 -3.029 1.00 1.34 H new ATOM 0 H3 GLY A 1 2.373 -3.500 -3.338 1.00 1.34 H new ATOM 0 HA2 GLY A 1 0.650 -3.402 -0.995 1.00 14.20 H new ATOM 0 HA3 GLY A 1 2.380 -3.242 -0.763 1.00 14.20 H new ATOM 8 N ILE A 2 2.511 -0.884 -1.525 1.00 22.44 N ATOM 9 CA ILE A 2 2.551 0.534 -1.857 1.00 4.33 C ATOM 10 C ILE A 2 2.409 0.751 -3.359 1.00 43.34 C ATOM 11 O ILE A 2 1.747 1.689 -3.802 1.00 31.20 O ATOM 12 CB ILE A 2 3.861 1.188 -1.376 1.00 55.15 C ATOM 13 CG1 ILE A 2 4.035 0.985 0.130 1.00 14.31 C ATOM 14 CG2 ILE A 2 3.870 2.670 -1.722 1.00 23.33 C ATOM 15 CD1 ILE A 2 2.902 1.559 0.952 1.00 51.51 C ATOM 0 H ILE A 2 3.315 -1.215 -0.992 1.00 22.44 H new ATOM 0 HA ILE A 2 1.711 1.002 -1.344 1.00 4.33 H new ATOM 0 HB ILE A 2 4.698 0.711 -1.886 1.00 55.15 H new ATOM 0 HG12 ILE A 2 4.119 -0.082 0.337 1.00 14.31 H new ATOM 0 HG13 ILE A 2 4.971 1.446 0.445 1.00 14.31 H new ATOM 0 HG21 ILE A 2 4.801 3.119 -1.376 1.00 23.33 H new ATOM 0 HG22 ILE A 2 3.787 2.792 -2.802 1.00 23.33 H new ATOM 0 HG23 ILE A 2 3.028 3.162 -1.236 1.00 23.33 H new ATOM 0 HD11 ILE A 2 3.092 1.378 2.010 1.00 51.51 H new ATOM 0 HD12 ILE A 2 2.831 2.632 0.774 1.00 51.51 H new ATOM 0 HD13 ILE A 2 1.966 1.081 0.665 1.00 51.51 H new ATOM 27 N GLY A 3 3.035 -0.124 -4.140 1.00 63.23 N ATOM 28 CA GLY A 3 2.965 -0.012 -5.585 1.00 70.24 C ATOM 29 C GLY A 3 1.651 -0.523 -6.143 1.00 64.03 C ATOM 30 O GLY A 3 1.301 -0.235 -7.287 1.00 65.14 O ATOM 0 H GLY A 3 3.590 -0.909 -3.798 1.00 63.23 H new ATOM 0 HA2 GLY A 3 3.097 1.031 -5.872 1.00 70.24 H new ATOM 0 HA3 GLY A 3 3.788 -0.572 -6.030 1.00 70.24 H new ATOM 34 N ALA A 4 0.923 -1.285 -5.334 1.00 10.11 N ATOM 35 CA ALA A 4 -0.359 -1.837 -5.753 1.00 53.22 C ATOM 36 C ALA A 4 -1.453 -0.775 -5.715 1.00 41.21 C ATOM 37 O ALA A 4 -2.491 -0.915 -6.362 1.00 0.40 O ATOM 38 CB ALA A 4 -0.738 -3.019 -4.874 1.00 31.15 C ATOM 0 H ALA A 4 1.199 -1.534 -4.384 1.00 10.11 H new ATOM 0 HA ALA A 4 -0.259 -2.181 -6.782 1.00 53.22 H new ATOM 0 HB1 ALA A 4 -1.698 -3.421 -5.199 1.00 31.15 H new ATOM 0 HB2 ALA A 4 0.026 -3.793 -4.955 1.00 31.15 H new ATOM 0 HB3 ALA A 4 -0.814 -2.692 -3.837 1.00 31.15 H new ATOM 44 N VAL A 5 -1.214 0.287 -4.952 1.00 42.22 N ATOM 45 CA VAL A 5 -2.179 1.374 -4.830 1.00 24.51 C ATOM 46 C VAL A 5 -2.601 1.890 -6.201 1.00 11.14 C ATOM 47 O VAL A 5 -3.773 2.192 -6.428 1.00 75.44 O ATOM 48 CB VAL A 5 -1.606 2.543 -4.007 1.00 21.21 C ATOM 49 CG1 VAL A 5 -0.463 3.212 -4.754 1.00 45.31 C ATOM 50 CG2 VAL A 5 -2.699 3.548 -3.678 1.00 33.24 C ATOM 0 H VAL A 5 -0.361 0.418 -4.409 1.00 42.22 H new ATOM 0 HA VAL A 5 -3.049 0.969 -4.314 1.00 24.51 H new ATOM 0 HB VAL A 5 -1.214 2.147 -3.070 1.00 21.21 H new ATOM 0 HG11 VAL A 5 -0.071 4.035 -4.157 1.00 45.31 H new ATOM 0 HG12 VAL A 5 0.329 2.485 -4.934 1.00 45.31 H new ATOM 0 HG13 VAL A 5 -0.827 3.596 -5.707 1.00 45.31 H new ATOM 0 HG21 VAL A 5 -2.277 4.367 -3.096 1.00 33.24 H new ATOM 0 HG22 VAL A 5 -3.123 3.940 -4.602 1.00 33.24 H new ATOM 0 HG23 VAL A 5 -3.482 3.058 -3.099 1.00 33.24 H new ATOM 60 N LEU A 6 -1.639 1.990 -7.111 1.00 71.33 N ATOM 61 CA LEU A 6 -1.911 2.470 -8.462 1.00 21.31 C ATOM 62 C LEU A 6 -2.567 1.381 -9.305 1.00 13.02 C ATOM 63 O LEU A 6 -3.370 1.668 -10.193 1.00 72.42 O ATOM 64 CB LEU A 6 -0.616 2.936 -9.129 1.00 24.30 C ATOM 65 CG LEU A 6 0.555 1.954 -9.080 1.00 65.22 C ATOM 66 CD1 LEU A 6 1.121 1.728 -10.474 1.00 30.23 C ATOM 67 CD2 LEU A 6 1.638 2.461 -8.139 1.00 42.31 C ATOM 0 H LEU A 6 -0.664 1.745 -6.939 1.00 71.33 H new ATOM 0 HA LEU A 6 -2.599 3.312 -8.390 1.00 21.31 H new ATOM 0 HB2 LEU A 6 -0.830 3.163 -10.173 1.00 24.30 H new ATOM 0 HB3 LEU A 6 -0.303 3.868 -8.658 1.00 24.30 H new ATOM 0 HG LEU A 6 0.188 1.001 -8.700 1.00 65.22 H new ATOM 0 HD11 LEU A 6 1.953 1.026 -10.419 1.00 30.23 H new ATOM 0 HD12 LEU A 6 0.344 1.320 -11.120 1.00 30.23 H new ATOM 0 HD13 LEU A 6 1.472 2.676 -10.882 1.00 30.23 H new ATOM 0 HD21 LEU A 6 2.463 1.749 -8.117 1.00 42.31 H new ATOM 0 HD22 LEU A 6 2.001 3.427 -8.489 1.00 42.31 H new ATOM 0 HD23 LEU A 6 1.226 2.570 -7.136 1.00 42.31 H new ATOM 79 N LYS A 7 -2.222 0.130 -9.019 1.00 51.13 N ATOM 80 CA LYS A 7 -2.780 -1.003 -9.748 1.00 24.22 C ATOM 81 C LYS A 7 -4.256 -1.191 -9.414 1.00 71.33 C ATOM 82 O LYS A 7 -5.099 -1.278 -10.308 1.00 4.31 O ATOM 83 CB LYS A 7 -2.004 -2.280 -9.416 1.00 72.32 C ATOM 84 CG LYS A 7 -0.733 -2.449 -10.230 1.00 41.42 C ATOM 85 CD LYS A 7 0.481 -1.923 -9.483 1.00 3.00 C ATOM 86 CE LYS A 7 1.752 -2.082 -10.303 1.00 42.43 C ATOM 87 NZ LYS A 7 2.510 -3.305 -9.921 1.00 5.25 N ATOM 0 H LYS A 7 -1.559 -0.125 -8.287 1.00 51.13 H new ATOM 0 HA LYS A 7 -2.691 -0.797 -10.815 1.00 24.22 H new ATOM 0 HB2 LYS A 7 -1.749 -2.275 -8.356 1.00 72.32 H new ATOM 0 HB3 LYS A 7 -2.650 -3.142 -9.584 1.00 72.32 H new ATOM 0 HG2 LYS A 7 -0.588 -3.503 -10.465 1.00 41.42 H new ATOM 0 HG3 LYS A 7 -0.834 -1.922 -11.179 1.00 41.42 H new ATOM 0 HD2 LYS A 7 0.332 -0.871 -9.240 1.00 3.00 H new ATOM 0 HD3 LYS A 7 0.587 -2.456 -8.538 1.00 3.00 H new ATOM 0 HE2 LYS A 7 1.497 -2.129 -11.362 1.00 42.43 H new ATOM 0 HE3 LYS A 7 2.385 -1.205 -10.166 1.00 42.43 H new ATOM 0 HZ1 LYS A 7 3.369 -3.377 -10.503 1.00 5.25 H new ATOM 0 HZ2 LYS A 7 2.775 -3.249 -8.917 1.00 5.25 H new ATOM 0 HZ3 LYS A 7 1.916 -4.144 -10.076 1.00 5.25 H new ATOM 101 N VAL A 8 -4.563 -1.253 -8.122 1.00 53.45 N ATOM 102 CA VAL A 8 -5.939 -1.428 -7.671 1.00 44.31 C ATOM 103 C VAL A 8 -6.868 -0.419 -8.336 1.00 41.42 C ATOM 104 O VAL A 8 -8.063 -0.670 -8.496 1.00 11.11 O ATOM 105 CB VAL A 8 -6.050 -1.282 -6.142 1.00 13.21 C ATOM 106 CG1 VAL A 8 -5.290 -2.398 -5.442 1.00 4.41 C ATOM 107 CG2 VAL A 8 -5.541 0.081 -5.699 1.00 12.44 C ATOM 0 H VAL A 8 -3.878 -1.185 -7.369 1.00 53.45 H new ATOM 0 HA VAL A 8 -6.240 -2.436 -7.955 1.00 44.31 H new ATOM 0 HB VAL A 8 -7.101 -1.360 -5.862 1.00 13.21 H new ATOM 0 HG11 VAL A 8 -5.380 -2.278 -4.362 1.00 4.41 H new ATOM 0 HG12 VAL A 8 -5.706 -3.362 -5.736 1.00 4.41 H new ATOM 0 HG13 VAL A 8 -4.238 -2.355 -5.725 1.00 4.41 H new ATOM 0 HG21 VAL A 8 -5.627 0.167 -4.616 1.00 12.44 H new ATOM 0 HG22 VAL A 8 -4.496 0.192 -5.990 1.00 12.44 H new ATOM 0 HG23 VAL A 8 -6.134 0.863 -6.173 1.00 12.44 H new ATOM 117 N LEU A 9 -6.312 0.724 -8.723 1.00 64.01 N ATOM 118 CA LEU A 9 -7.090 1.773 -9.372 1.00 73.25 C ATOM 119 C LEU A 9 -7.848 1.222 -10.576 1.00 54.11 C ATOM 120 O LEU A 9 -8.971 1.640 -10.861 1.00 73.23 O ATOM 121 CB LEU A 9 -6.175 2.917 -9.812 1.00 11.13 C ATOM 122 CG LEU A 9 -5.253 3.490 -8.735 1.00 11.21 C ATOM 123 CD1 LEU A 9 -4.568 4.752 -9.235 1.00 41.33 C ATOM 124 CD2 LEU A 9 -6.034 3.775 -7.460 1.00 71.32 C ATOM 0 H LEU A 9 -5.325 0.948 -8.598 1.00 64.01 H new ATOM 0 HA LEU A 9 -7.814 2.152 -8.651 1.00 73.25 H new ATOM 0 HB2 LEU A 9 -5.559 2.565 -10.640 1.00 11.13 H new ATOM 0 HB3 LEU A 9 -6.797 3.725 -10.198 1.00 11.13 H new ATOM 0 HG LEU A 9 -4.486 2.749 -8.510 1.00 11.21 H new ATOM 0 HD11 LEU A 9 -3.916 5.145 -8.455 1.00 41.33 H new ATOM 0 HD12 LEU A 9 -3.976 4.518 -10.120 1.00 41.33 H new ATOM 0 HD13 LEU A 9 -5.321 5.498 -9.489 1.00 41.33 H new ATOM 0 HD21 LEU A 9 -5.362 4.182 -6.705 1.00 71.32 H new ATOM 0 HD22 LEU A 9 -6.823 4.497 -7.670 1.00 71.32 H new ATOM 0 HD23 LEU A 9 -6.477 2.850 -7.090 1.00 71.32 H new ATOM 136 N THR A 10 -7.228 0.280 -11.279 1.00 60.42 N ATOM 137 CA THR A 10 -7.844 -0.330 -12.451 1.00 42.42 C ATOM 138 C THR A 10 -8.629 -1.580 -12.072 1.00 51.04 C ATOM 139 O THR A 10 -9.660 -1.885 -12.674 1.00 22.15 O ATOM 140 CB THR A 10 -6.789 -0.701 -13.511 1.00 14.21 C ATOM 141 OG1 THR A 10 -5.963 0.433 -13.798 1.00 31.10 O ATOM 142 CG2 THR A 10 -7.455 -1.186 -14.790 1.00 20.43 C ATOM 0 H THR A 10 -6.299 -0.078 -11.057 1.00 60.42 H new ATOM 0 HA THR A 10 -8.526 0.410 -12.871 1.00 42.42 H new ATOM 0 HB THR A 10 -6.173 -1.507 -13.112 1.00 14.21 H new ATOM 0 HG1 THR A 10 -5.294 0.188 -14.471 1.00 31.10 H new ATOM 0 HG21 THR A 10 -6.691 -1.442 -15.524 1.00 20.43 H new ATOM 0 HG22 THR A 10 -8.060 -2.067 -14.574 1.00 20.43 H new ATOM 0 HG23 THR A 10 -8.092 -0.397 -15.190 1.00 20.43 H new ATOM 150 N THR A 11 -8.136 -2.302 -11.071 1.00 14.14 N ATOM 151 CA THR A 11 -8.792 -3.520 -10.612 1.00 1.04 C ATOM 152 C THR A 11 -10.125 -3.208 -9.941 1.00 4.23 C ATOM 153 O THR A 11 -11.002 -4.066 -9.851 1.00 44.11 O ATOM 154 CB THR A 11 -7.903 -4.298 -9.624 1.00 23.43 C ATOM 155 OG1 THR A 11 -6.553 -4.330 -10.100 1.00 63.31 O ATOM 156 CG2 THR A 11 -8.414 -5.719 -9.439 1.00 33.11 C ATOM 0 H THR A 11 -7.284 -2.064 -10.562 1.00 14.14 H new ATOM 0 HA THR A 11 -8.968 -4.136 -11.494 1.00 1.04 H new ATOM 0 HB THR A 11 -7.937 -3.788 -8.661 1.00 23.43 H new ATOM 0 HG1 THR A 11 -5.994 -4.825 -9.465 1.00 63.31 H new ATOM 0 HG21 THR A 11 -7.770 -6.249 -8.737 1.00 33.11 H new ATOM 0 HG22 THR A 11 -9.431 -5.692 -9.049 1.00 33.11 H new ATOM 0 HG23 THR A 11 -8.407 -6.236 -10.399 1.00 33.11 H new ATOM 164 N GLY A 12 -10.271 -1.973 -9.471 1.00 4.53 N ATOM 165 CA GLY A 12 -11.500 -1.569 -8.814 1.00 74.13 C ATOM 166 C GLY A 12 -12.643 -1.378 -9.791 1.00 53.34 C ATOM 167 O GLY A 12 -13.813 -1.412 -9.405 1.00 45.32 O ATOM 0 H GLY A 12 -9.560 -1.245 -9.534 1.00 4.53 H new ATOM 0 HA2 GLY A 12 -11.778 -2.322 -8.076 1.00 74.13 H new ATOM 0 HA3 GLY A 12 -11.330 -0.639 -8.272 1.00 74.13 H new ATOM 171 N LEU A 13 -12.307 -1.174 -11.060 1.00 61.33 N ATOM 172 CA LEU A 13 -13.314 -0.975 -12.096 1.00 52.34 C ATOM 173 C LEU A 13 -14.172 -2.224 -12.270 1.00 12.05 C ATOM 174 O LEU A 13 -15.394 -2.193 -12.123 1.00 12.13 O ATOM 175 CB LEU A 13 -12.645 -0.614 -13.424 1.00 23.14 C ATOM 176 CG LEU A 13 -13.380 -1.058 -14.689 1.00 24.33 C ATOM 177 CD1 LEU A 13 -14.746 -0.396 -14.773 1.00 31.14 C ATOM 178 CD2 LEU A 13 -12.553 -0.739 -15.926 1.00 11.52 C ATOM 0 H LEU A 13 -11.345 -1.142 -11.396 1.00 61.33 H new ATOM 0 HA LEU A 13 -13.960 -0.153 -11.786 1.00 52.34 H new ATOM 0 HB2 LEU A 13 -12.519 0.468 -13.462 1.00 23.14 H new ATOM 0 HB3 LEU A 13 -11.647 -1.052 -13.436 1.00 23.14 H new ATOM 0 HG LEU A 13 -13.525 -2.137 -14.642 1.00 24.33 H new ATOM 0 HD11 LEU A 13 -15.254 -0.724 -15.680 1.00 31.14 H new ATOM 0 HD12 LEU A 13 -15.340 -0.676 -13.903 1.00 31.14 H new ATOM 0 HD13 LEU A 13 -14.625 0.687 -14.797 1.00 31.14 H new ATOM 0 HD21 LEU A 13 -13.092 -1.062 -16.817 1.00 11.52 H new ATOM 0 HD22 LEU A 13 -12.376 0.335 -15.978 1.00 11.52 H new ATOM 0 HD23 LEU A 13 -11.598 -1.262 -15.870 1.00 11.52 H new ATOM 190 N PRO A 14 -13.519 -3.351 -12.587 1.00 61.53 N ATOM 191 CA PRO A 14 -14.202 -4.633 -12.784 1.00 60.44 C ATOM 192 C PRO A 14 -14.752 -5.203 -11.481 1.00 73.45 C ATOM 193 O PRO A 14 -15.717 -5.967 -11.486 1.00 30.41 O ATOM 194 CB PRO A 14 -13.102 -5.540 -13.342 1.00 5.32 C ATOM 195 CG PRO A 14 -11.831 -4.946 -12.839 1.00 30.33 C ATOM 196 CD PRO A 14 -12.063 -3.462 -12.778 1.00 1.20 C ATOM 0 HA PRO A 14 -15.067 -4.537 -13.440 1.00 60.44 H new ATOM 0 HB2 PRO A 14 -13.223 -6.567 -12.997 1.00 5.32 H new ATOM 0 HB3 PRO A 14 -13.124 -5.565 -14.432 1.00 5.32 H new ATOM 0 HG2 PRO A 14 -11.578 -5.342 -11.856 1.00 30.33 H new ATOM 0 HG3 PRO A 14 -11.000 -5.184 -13.502 1.00 30.33 H new ATOM 0 HD2 PRO A 14 -11.514 -3.003 -11.956 1.00 1.20 H new ATOM 0 HD3 PRO A 14 -11.739 -2.967 -13.693 1.00 1.20 H new ATOM 204 N ALA A 15 -14.133 -4.826 -10.368 1.00 20.33 N ATOM 205 CA ALA A 15 -14.563 -5.298 -9.057 1.00 61.23 C ATOM 206 C ALA A 15 -15.727 -4.467 -8.529 1.00 51.23 C ATOM 207 O ALA A 15 -16.542 -4.950 -7.742 1.00 22.21 O ATOM 208 CB ALA A 15 -13.400 -5.264 -8.077 1.00 32.44 C ATOM 0 H ALA A 15 -13.332 -4.195 -10.347 1.00 20.33 H new ATOM 0 HA ALA A 15 -14.905 -6.328 -9.163 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -13.735 -5.619 -7.102 1.00 32.44 H new ATOM 0 HB2 ALA A 15 -12.598 -5.907 -8.441 1.00 32.44 H new ATOM 0 HB3 ALA A 15 -13.032 -4.242 -7.984 1.00 32.44 H new ATOM 214 N LEU A 16 -15.800 -3.215 -8.966 1.00 42.54 N ATOM 215 CA LEU A 16 -16.865 -2.315 -8.537 1.00 41.10 C ATOM 216 C LEU A 16 -18.232 -2.858 -8.940 1.00 31.34 C ATOM 217 O LEU A 16 -19.083 -3.118 -8.088 1.00 50.51 O ATOM 218 CB LEU A 16 -16.659 -0.924 -9.140 1.00 24.13 C ATOM 219 CG LEU A 16 -17.816 0.060 -8.969 1.00 33.02 C ATOM 220 CD1 LEU A 16 -17.329 1.353 -8.334 1.00 65.00 C ATOM 221 CD2 LEU A 16 -18.481 0.339 -10.309 1.00 12.22 C ATOM 0 H LEU A 16 -15.134 -2.800 -9.617 1.00 42.54 H new ATOM 0 HA LEU A 16 -16.829 -2.242 -7.450 1.00 41.10 H new ATOM 0 HB2 LEU A 16 -15.766 -0.485 -8.694 1.00 24.13 H new ATOM 0 HB3 LEU A 16 -16.460 -1.038 -10.206 1.00 24.13 H new ATOM 0 HG LEU A 16 -18.555 -0.390 -8.306 1.00 33.02 H new ATOM 0 HD11 LEU A 16 -18.167 2.041 -8.220 1.00 65.00 H new ATOM 0 HD12 LEU A 16 -16.900 1.139 -7.355 1.00 65.00 H new ATOM 0 HD13 LEU A 16 -16.570 1.808 -8.971 1.00 65.00 H new ATOM 0 HD21 LEU A 16 -19.302 1.041 -10.168 1.00 12.22 H new ATOM 0 HD22 LEU A 16 -17.751 0.767 -10.995 1.00 12.22 H new ATOM 0 HD23 LEU A 16 -18.867 -0.592 -10.725 1.00 12.22 H new ATOM 233 N ILE A 17 -18.435 -3.030 -10.241 1.00 63.15 N ATOM 234 CA ILE A 17 -19.697 -3.546 -10.756 1.00 31.10 C ATOM 235 C ILE A 17 -19.868 -5.022 -10.414 1.00 20.31 C ATOM 236 O ILE A 17 -20.988 -5.506 -10.247 1.00 4.32 O ATOM 237 CB ILE A 17 -19.797 -3.370 -12.283 1.00 10.43 C ATOM 238 CG1 ILE A 17 -18.947 -4.423 -12.996 1.00 74.04 C ATOM 239 CG2 ILE A 17 -19.360 -1.968 -12.684 1.00 32.54 C ATOM 240 CD1 ILE A 17 -17.459 -4.174 -12.888 1.00 13.01 C ATOM 0 H ILE A 17 -17.741 -2.819 -10.959 1.00 63.15 H new ATOM 0 HA ILE A 17 -20.490 -2.970 -10.279 1.00 31.10 H new ATOM 0 HB ILE A 17 -20.836 -3.505 -12.583 1.00 10.43 H new ATOM 0 HG12 ILE A 17 -19.174 -5.404 -12.579 1.00 74.04 H new ATOM 0 HG13 ILE A 17 -19.227 -4.452 -14.049 1.00 74.04 H new ATOM 0 HG21 ILE A 17 -19.436 -1.859 -13.766 1.00 32.54 H new ATOM 0 HG22 ILE A 17 -20.003 -1.234 -12.199 1.00 32.54 H new ATOM 0 HG23 ILE A 17 -18.327 -1.806 -12.375 1.00 32.54 H new ATOM 0 HD11 ILE A 17 -16.919 -4.960 -13.417 1.00 13.01 H new ATOM 0 HD12 ILE A 17 -17.219 -3.208 -13.331 1.00 13.01 H new ATOM 0 HD13 ILE A 17 -17.165 -4.175 -11.838 1.00 13.01 H new ATOM 252 N SER A 18 -18.750 -5.733 -10.309 1.00 63.25 N ATOM 253 CA SER A 18 -18.775 -7.155 -9.989 1.00 33.51 C ATOM 254 C SER A 18 -19.524 -7.405 -8.683 1.00 50.41 C ATOM 255 O SER A 18 -20.136 -8.456 -8.497 1.00 22.50 O ATOM 256 CB SER A 18 -17.350 -7.702 -9.885 1.00 72.21 C ATOM 257 OG SER A 18 -17.334 -8.963 -9.239 1.00 65.30 O ATOM 0 H SER A 18 -17.815 -5.347 -10.441 1.00 63.25 H new ATOM 0 HA SER A 18 -19.298 -7.673 -10.793 1.00 33.51 H new ATOM 0 HB2 SER A 18 -16.919 -7.795 -10.882 1.00 72.21 H new ATOM 0 HB3 SER A 18 -16.727 -6.999 -9.333 1.00 72.21 H new ATOM 0 HG SER A 18 -16.412 -9.292 -9.186 1.00 65.30 H new ATOM 263 N TRP A 19 -19.470 -6.430 -7.783 1.00 13.21 N ATOM 264 CA TRP A 19 -20.143 -6.542 -6.494 1.00 32.53 C ATOM 265 C TRP A 19 -21.656 -6.594 -6.672 1.00 75.41 C ATOM 266 O TRP A 19 -22.324 -7.476 -6.131 1.00 13.14 O ATOM 267 CB TRP A 19 -19.764 -5.366 -5.593 1.00 25.23 C ATOM 268 CG TRP A 19 -19.724 -5.721 -4.137 1.00 75.41 C ATOM 269 CD1 TRP A 19 -18.674 -6.264 -3.454 1.00 20.41 C ATOM 270 CD2 TRP A 19 -20.783 -5.560 -3.187 1.00 32.11 C ATOM 271 NE1 TRP A 19 -19.016 -6.450 -2.136 1.00 70.51 N ATOM 272 CE2 TRP A 19 -20.304 -6.026 -1.947 1.00 14.54 C ATOM 273 CE3 TRP A 19 -22.088 -5.066 -3.262 1.00 72.05 C ATOM 274 CZ2 TRP A 19 -21.086 -6.012 -0.795 1.00 11.55 C ATOM 275 CZ3 TRP A 19 -22.863 -5.053 -2.118 1.00 62.12 C ATOM 276 CH2 TRP A 19 -22.360 -5.523 -0.897 1.00 40.55 C ATOM 0 H TRP A 19 -18.967 -5.553 -7.922 1.00 13.21 H new ATOM 0 HA TRP A 19 -19.819 -7.470 -6.023 1.00 32.53 H new ATOM 0 HB2 TRP A 19 -18.787 -4.987 -5.894 1.00 25.23 H new ATOM 0 HB3 TRP A 19 -20.480 -4.558 -5.743 1.00 25.23 H new ATOM 0 HD1 TRP A 19 -17.715 -6.511 -3.886 1.00 20.41 H new ATOM 0 HE1 TRP A 19 -18.409 -6.841 -1.415 1.00 70.51 H new ATOM 0 HE3 TRP A 19 -22.484 -4.701 -4.198 1.00 72.05 H new ATOM 0 HZ2 TRP A 19 -20.700 -6.375 0.146 1.00 11.55 H new ATOM 0 HZ3 TRP A 19 -23.873 -4.674 -2.165 1.00 62.12 H new ATOM 0 HH2 TRP A 19 -22.990 -5.499 -0.020 1.00 40.55 H new ATOM 287 N ILE A 20 -22.191 -5.646 -7.434 1.00 0.02 N ATOM 288 CA ILE A 20 -23.626 -5.586 -7.684 1.00 3.22 C ATOM 289 C ILE A 20 -24.061 -6.679 -8.654 1.00 10.02 C ATOM 290 O ILE A 20 -25.179 -7.188 -8.572 1.00 21.42 O ATOM 291 CB ILE A 20 -24.041 -4.216 -8.252 1.00 13.12 C ATOM 292 CG1 ILE A 20 -25.546 -4.190 -8.530 1.00 3.34 C ATOM 293 CG2 ILE A 20 -23.258 -3.908 -9.519 1.00 23.11 C ATOM 294 CD1 ILE A 20 -26.391 -4.475 -7.308 1.00 2.21 C ATOM 0 H ILE A 20 -21.652 -4.909 -7.889 1.00 0.02 H new ATOM 0 HA ILE A 20 -24.120 -5.737 -6.724 1.00 3.22 H new ATOM 0 HB ILE A 20 -23.813 -3.449 -7.512 1.00 13.12 H new ATOM 0 HG12 ILE A 20 -25.817 -3.212 -8.929 1.00 3.34 H new ATOM 0 HG13 ILE A 20 -25.778 -4.925 -9.301 1.00 3.34 H new ATOM 0 HG21 ILE A 20 -23.563 -2.937 -9.908 1.00 23.11 H new ATOM 0 HG22 ILE A 20 -22.192 -3.890 -9.293 1.00 23.11 H new ATOM 0 HG23 ILE A 20 -23.457 -4.677 -10.266 1.00 23.11 H new ATOM 0 HD11 ILE A 20 -27.446 -4.440 -7.579 1.00 2.21 H new ATOM 0 HD12 ILE A 20 -26.148 -5.464 -6.921 1.00 2.21 H new ATOM 0 HD13 ILE A 20 -26.188 -3.726 -6.543 1.00 2.21 H new ATOM 306 N LYS A 21 -23.170 -7.037 -9.572 1.00 3.12 N ATOM 307 CA LYS A 21 -23.459 -8.072 -10.557 1.00 22.31 C ATOM 308 C LYS A 21 -23.747 -9.406 -9.876 1.00 33.24 C ATOM 309 O LYS A 21 -24.789 -10.020 -10.107 1.00 53.42 O ATOM 310 CB LYS A 21 -22.284 -8.226 -11.526 1.00 0.24 C ATOM 311 CG LYS A 21 -22.224 -7.140 -12.586 1.00 1.23 C ATOM 312 CD LYS A 21 -23.491 -7.107 -13.423 1.00 75.10 C ATOM 313 CE LYS A 21 -23.186 -6.829 -14.887 1.00 4.43 C ATOM 314 NZ LYS A 21 -24.387 -7.007 -15.748 1.00 71.21 N ATOM 0 H LYS A 21 -22.241 -6.625 -9.654 1.00 3.12 H new ATOM 0 HA LYS A 21 -24.345 -7.770 -11.115 1.00 22.31 H new ATOM 0 HB2 LYS A 21 -21.353 -8.220 -10.959 1.00 0.24 H new ATOM 0 HB3 LYS A 21 -22.353 -9.197 -12.016 1.00 0.24 H new ATOM 0 HG2 LYS A 21 -22.077 -6.171 -12.108 1.00 1.23 H new ATOM 0 HG3 LYS A 21 -21.364 -7.309 -13.233 1.00 1.23 H new ATOM 0 HD2 LYS A 21 -24.012 -8.060 -13.334 1.00 75.10 H new ATOM 0 HD3 LYS A 21 -24.162 -6.339 -13.038 1.00 75.10 H new ATOM 0 HE2 LYS A 21 -22.811 -5.811 -14.993 1.00 4.43 H new ATOM 0 HE3 LYS A 21 -22.394 -7.497 -15.226 1.00 4.43 H new ATOM 0 HZ1 LYS A 21 -24.137 -6.808 -16.738 1.00 71.21 H new ATOM 0 HZ2 LYS A 21 -24.730 -7.985 -15.667 1.00 71.21 H new ATOM 0 HZ3 LYS A 21 -25.134 -6.352 -15.441 1.00 71.21 H new ATOM 328 N ARG A 22 -22.819 -9.849 -9.034 1.00 3.40 N ATOM 329 CA ARG A 22 -22.974 -11.110 -8.319 1.00 11.41 C ATOM 330 C ARG A 22 -24.277 -11.127 -7.525 1.00 72.51 C ATOM 331 O ARG A 22 -24.849 -12.188 -7.273 1.00 60.30 O ATOM 332 CB ARG A 22 -21.789 -11.337 -7.379 1.00 43.10 C ATOM 333 CG ARG A 22 -21.662 -10.282 -6.292 1.00 40.34 C ATOM 334 CD ARG A 22 -20.798 -10.770 -5.140 1.00 15.12 C ATOM 335 NE ARG A 22 -19.633 -9.916 -4.929 1.00 0.51 N ATOM 336 CZ ARG A 22 -18.519 -10.001 -5.648 1.00 55.33 C ATOM 337 NH1 ARG A 22 -18.421 -10.897 -6.620 1.00 72.13 N ATOM 338 NH2 ARG A 22 -17.501 -9.188 -5.396 1.00 55.21 N ATOM 0 H ARG A 22 -21.951 -9.353 -8.830 1.00 3.40 H new ATOM 0 HA ARG A 22 -23.005 -11.914 -9.054 1.00 11.41 H new ATOM 0 HB2 ARG A 22 -21.889 -12.317 -6.912 1.00 43.10 H new ATOM 0 HB3 ARG A 22 -20.870 -11.355 -7.965 1.00 43.10 H new ATOM 0 HG2 ARG A 22 -21.230 -9.374 -6.713 1.00 40.34 H new ATOM 0 HG3 ARG A 22 -22.653 -10.020 -5.920 1.00 40.34 H new ATOM 0 HD2 ARG A 22 -21.394 -10.801 -4.228 1.00 15.12 H new ATOM 0 HD3 ARG A 22 -20.468 -11.789 -5.341 1.00 15.12 H new ATOM 0 HE ARG A 22 -19.677 -9.216 -4.189 1.00 0.51 H new ATOM 0 HH11 ARG A 22 -19.202 -11.523 -6.817 1.00 72.13 H new ATOM 0 HH12 ARG A 22 -17.565 -10.960 -7.171 1.00 72.13 H new ATOM 0 HH21 ARG A 22 -17.573 -8.497 -4.649 1.00 55.21 H new ATOM 0 HH22 ARG A 22 -16.646 -9.254 -5.949 1.00 55.21 H new ATOM 352 N LYS A 23 -24.741 -9.946 -7.133 1.00 53.21 N ATOM 353 CA LYS A 23 -25.977 -9.824 -6.369 1.00 2.15 C ATOM 354 C LYS A 23 -27.151 -10.426 -7.133 1.00 55.21 C ATOM 355 O LYS A 23 -27.829 -11.328 -6.639 1.00 44.35 O ATOM 356 CB LYS A 23 -26.261 -8.354 -6.051 1.00 30.15 C ATOM 357 CG LYS A 23 -27.260 -8.158 -4.923 1.00 41.12 C ATOM 358 CD LYS A 23 -26.620 -8.391 -3.565 1.00 13.43 C ATOM 359 CE LYS A 23 -25.808 -7.185 -3.117 1.00 64.24 C ATOM 360 NZ LYS A 23 -25.537 -7.211 -1.653 1.00 52.12 N ATOM 0 H LYS A 23 -24.279 -9.058 -7.332 1.00 53.21 H new ATOM 0 HA LYS A 23 -25.854 -10.374 -5.436 1.00 2.15 H new ATOM 0 HB2 LYS A 23 -25.326 -7.861 -5.787 1.00 30.15 H new ATOM 0 HB3 LYS A 23 -26.638 -7.863 -6.948 1.00 30.15 H new ATOM 0 HG2 LYS A 23 -27.666 -7.147 -4.966 1.00 41.12 H new ATOM 0 HG3 LYS A 23 -28.097 -8.843 -5.054 1.00 41.12 H new ATOM 0 HD2 LYS A 23 -27.395 -8.603 -2.828 1.00 13.43 H new ATOM 0 HD3 LYS A 23 -25.975 -9.268 -3.611 1.00 13.43 H new ATOM 0 HE2 LYS A 23 -24.864 -7.161 -3.661 1.00 64.24 H new ATOM 0 HE3 LYS A 23 -26.345 -6.271 -3.371 1.00 64.24 H new ATOM 0 HZ1 LYS A 23 -24.687 -6.648 -1.447 1.00 52.12 H new ATOM 0 HZ2 LYS A 23 -26.350 -6.810 -1.142 1.00 52.12 H new ATOM 0 HZ3 LYS A 23 -25.385 -8.193 -1.346 1.00 52.12 H new ATOM 374 N ARG A 24 -27.386 -9.922 -8.340 1.00 73.23 N ATOM 375 CA ARG A 24 -28.479 -10.411 -9.173 1.00 0.13 C ATOM 376 C ARG A 24 -28.003 -11.532 -10.092 1.00 43.31 C ATOM 377 O ARG A 24 -28.398 -12.686 -9.934 1.00 22.42 O ATOM 378 CB ARG A 24 -29.065 -9.269 -10.005 1.00 2.43 C ATOM 379 CG ARG A 24 -29.169 -7.955 -9.248 1.00 3.24 C ATOM 380 CD ARG A 24 -30.550 -7.336 -9.393 1.00 11.22 C ATOM 381 NE ARG A 24 -31.563 -8.077 -8.646 1.00 52.11 N ATOM 382 CZ ARG A 24 -31.741 -7.960 -7.335 1.00 35.30 C ATOM 383 NH1 ARG A 24 -30.979 -7.136 -6.630 1.00 21.44 N ATOM 384 NH2 ARG A 24 -32.685 -8.668 -6.727 1.00 23.31 N ATOM 0 H ARG A 24 -26.835 -9.175 -8.763 1.00 73.23 H new ATOM 0 HA ARG A 24 -29.253 -10.807 -8.516 1.00 0.13 H new ATOM 0 HB2 ARG A 24 -28.446 -9.121 -10.890 1.00 2.43 H new ATOM 0 HB3 ARG A 24 -30.057 -9.557 -10.354 1.00 2.43 H new ATOM 0 HG2 ARG A 24 -28.954 -8.124 -8.193 1.00 3.24 H new ATOM 0 HG3 ARG A 24 -28.417 -7.259 -9.619 1.00 3.24 H new ATOM 0 HD2 ARG A 24 -30.523 -6.304 -9.042 1.00 11.22 H new ATOM 0 HD3 ARG A 24 -30.826 -7.307 -10.447 1.00 11.22 H new ATOM 0 HE ARG A 24 -32.167 -8.719 -9.159 1.00 52.11 H new ATOM 0 HH11 ARG A 24 -30.253 -6.590 -7.094 1.00 21.44 H new ATOM 0 HH12 ARG A 24 -31.118 -7.048 -5.623 1.00 21.44 H new ATOM 0 HH21 ARG A 24 -33.274 -9.302 -7.267 1.00 23.31 H new ATOM 0 HH22 ARG A 24 -32.821 -8.578 -5.720 1.00 23.31 H new ATOM 398 N GLN A 25 -27.153 -11.182 -11.052 1.00 41.21 N ATOM 399 CA GLN A 25 -26.624 -12.158 -11.997 1.00 74.41 C ATOM 400 C GLN A 25 -25.447 -12.917 -11.394 1.00 61.32 C ATOM 401 O GLN A 25 -25.102 -12.722 -10.229 1.00 52.41 O ATOM 402 CB GLN A 25 -26.191 -11.466 -13.290 1.00 54.44 C ATOM 403 CG GLN A 25 -26.631 -12.197 -14.549 1.00 2.43 C ATOM 404 CD GLN A 25 -25.582 -12.157 -15.643 1.00 14.20 C ATOM 405 OE1 GLN A 25 -24.846 -13.122 -15.849 1.00 75.30 O ATOM 406 NE2 GLN A 25 -25.509 -11.037 -16.352 1.00 42.42 N ATOM 0 H GLN A 25 -26.816 -10.230 -11.196 1.00 41.21 H new ATOM 0 HA GLN A 25 -27.416 -12.872 -12.224 1.00 74.41 H new ATOM 0 HB2 GLN A 25 -26.599 -10.455 -13.305 1.00 54.44 H new ATOM 0 HB3 GLN A 25 -25.105 -11.372 -13.296 1.00 54.44 H new ATOM 0 HG2 GLN A 25 -26.854 -13.235 -14.303 1.00 2.43 H new ATOM 0 HG3 GLN A 25 -27.554 -11.752 -14.919 1.00 2.43 H new ATOM 0 HE21 GLN A 25 -26.139 -10.262 -16.147 1.00 42.42 H new ATOM 0 HE22 GLN A 25 -24.823 -10.952 -17.102 1.00 42.42 H new ATOM 415 N GLN A 26 -24.835 -13.784 -12.195 1.00 41.53 N ATOM 416 CA GLN A 26 -23.697 -14.572 -11.739 1.00 64.52 C ATOM 417 C GLN A 26 -22.484 -13.683 -11.487 1.00 1.25 C ATOM 418 O GLN A 26 -21.822 -13.796 -10.454 1.00 62.12 O ATOM 419 CB GLN A 26 -23.349 -15.648 -12.770 1.00 31.13 C ATOM 420 CG GLN A 26 -24.168 -16.920 -12.621 1.00 22.30 C ATOM 421 CD GLN A 26 -23.791 -17.716 -11.387 1.00 22.10 C ATOM 422 OE1 GLN A 26 -22.663 -17.631 -10.900 1.00 61.31 O ATOM 423 NE2 GLN A 26 -24.735 -18.495 -10.873 1.00 73.54 N ATOM 0 H GLN A 26 -25.108 -13.958 -13.162 1.00 41.53 H new ATOM 0 HA GLN A 26 -23.974 -15.053 -10.801 1.00 64.52 H new ATOM 0 HB2 GLN A 26 -23.500 -15.243 -13.771 1.00 31.13 H new ATOM 0 HB3 GLN A 26 -22.291 -15.895 -12.683 1.00 31.13 H new ATOM 0 HG2 GLN A 26 -25.226 -16.663 -12.573 1.00 22.30 H new ATOM 0 HG3 GLN A 26 -24.031 -17.542 -13.506 1.00 22.30 H new ATOM 0 HE21 GLN A 26 -25.656 -18.535 -11.309 1.00 73.54 H new ATOM 0 HE22 GLN A 26 -24.539 -19.053 -10.042 1.00 73.54 H new TER 432 GLN A 26