USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 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 Set 1.1: A 18 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) 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 21 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.136) 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=-0.044) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.090 -3.530 -0.615 1.00 22.42 N ATOM 2 CA GLY A 1 0.977 -3.295 -1.739 1.00 71.13 C ATOM 3 C GLY A 1 1.115 -1.822 -2.070 1.00 71.44 C ATOM 4 O GLY A 1 0.146 -1.176 -2.470 1.00 11.24 O ATOM 0 H1 GLY A 1 0.029 -4.551 -0.428 1.00 22.42 H new ATOM 0 H2 GLY A 1 0.461 -3.046 0.227 1.00 22.42 H new ATOM 0 H3 GLY A 1 -0.857 -3.162 -0.837 1.00 22.42 H new ATOM 0 HA2 GLY A 1 1.961 -3.707 -1.514 1.00 71.13 H new ATOM 0 HA3 GLY A 1 0.600 -3.827 -2.613 1.00 71.13 H new ATOM 8 N ILE A 2 2.321 -1.291 -1.903 1.00 40.53 N ATOM 9 CA ILE A 2 2.581 0.115 -2.187 1.00 4.31 C ATOM 10 C ILE A 2 2.472 0.404 -3.680 1.00 42.32 C ATOM 11 O ILE A 2 1.830 1.370 -4.091 1.00 21.10 O ATOM 12 CB ILE A 2 3.977 0.540 -1.694 1.00 64.10 C ATOM 13 CG1 ILE A 2 4.140 0.209 -0.209 1.00 64.01 C ATOM 14 CG2 ILE A 2 4.196 2.025 -1.938 1.00 42.54 C ATOM 15 CD1 ILE A 2 3.121 0.890 0.677 1.00 31.31 C ATOM 0 H ILE A 2 3.133 -1.812 -1.573 1.00 40.53 H new ATOM 0 HA ILE A 2 1.825 0.690 -1.652 1.00 4.31 H new ATOM 0 HB ILE A 2 4.729 -0.015 -2.256 1.00 64.10 H new ATOM 0 HG12 ILE A 2 4.063 -0.870 -0.075 1.00 64.01 H new ATOM 0 HG13 ILE A 2 5.140 0.499 0.112 1.00 64.01 H new ATOM 0 HG21 ILE A 2 5.187 2.310 -1.584 1.00 42.54 H new ATOM 0 HG22 ILE A 2 4.118 2.234 -3.005 1.00 42.54 H new ATOM 0 HG23 ILE A 2 3.440 2.597 -1.400 1.00 42.54 H new ATOM 0 HD11 ILE A 2 3.297 0.610 1.716 1.00 31.31 H new ATOM 0 HD12 ILE A 2 3.212 1.971 0.572 1.00 31.31 H new ATOM 0 HD13 ILE A 2 2.118 0.581 0.383 1.00 31.31 H new ATOM 27 N GLY A 3 3.103 -0.442 -4.489 1.00 3.30 N ATOM 28 CA GLY A 3 3.063 -0.261 -5.928 1.00 64.24 C ATOM 29 C GLY A 3 1.754 -0.725 -6.535 1.00 30.12 C ATOM 30 O GLY A 3 1.429 -0.375 -7.669 1.00 30.01 O ATOM 0 H GLY A 3 3.641 -1.249 -4.173 1.00 3.30 H new ATOM 0 HA2 GLY A 3 3.215 0.792 -6.163 1.00 64.24 H new ATOM 0 HA3 GLY A 3 3.886 -0.812 -6.383 1.00 64.24 H new ATOM 34 N ALA A 4 1.001 -1.517 -5.778 1.00 51.13 N ATOM 35 CA ALA A 4 -0.280 -2.029 -6.248 1.00 33.22 C ATOM 36 C ALA A 4 -1.363 -0.959 -6.166 1.00 11.44 C ATOM 37 O ALA A 4 -2.404 -1.063 -6.815 1.00 0.23 O ATOM 38 CB ALA A 4 -0.685 -3.255 -5.443 1.00 35.20 C ATOM 0 H ALA A 4 1.256 -1.818 -4.837 1.00 51.13 H new ATOM 0 HA ALA A 4 -0.167 -2.315 -7.294 1.00 33.22 H new ATOM 0 HB1 ALA A 4 -1.644 -3.627 -5.804 1.00 35.20 H new ATOM 0 HB2 ALA A 4 0.072 -4.031 -5.557 1.00 35.20 H new ATOM 0 HB3 ALA A 4 -0.774 -2.986 -4.390 1.00 35.20 H new ATOM 44 N VAL A 5 -1.112 0.071 -5.363 1.00 25.31 N ATOM 45 CA VAL A 5 -2.065 1.161 -5.196 1.00 41.01 C ATOM 46 C VAL A 5 -2.505 1.718 -6.545 1.00 64.15 C ATOM 47 O VAL A 5 -3.674 2.052 -6.740 1.00 41.34 O ATOM 48 CB VAL A 5 -1.470 2.303 -4.351 1.00 65.02 C ATOM 49 CG1 VAL A 5 -0.317 2.968 -5.088 1.00 63.51 C ATOM 50 CG2 VAL A 5 -2.544 3.320 -3.998 1.00 32.01 C ATOM 0 H VAL A 5 -0.256 0.173 -4.818 1.00 25.31 H new ATOM 0 HA VAL A 5 -2.930 0.748 -4.677 1.00 41.01 H new ATOM 0 HB VAL A 5 -1.082 1.881 -3.424 1.00 65.02 H new ATOM 0 HG11 VAL A 5 0.091 3.772 -4.476 1.00 63.51 H new ATOM 0 HG12 VAL A 5 0.462 2.231 -5.285 1.00 63.51 H new ATOM 0 HG13 VAL A 5 -0.676 3.377 -6.032 1.00 63.51 H new ATOM 0 HG21 VAL A 5 -2.106 4.120 -3.401 1.00 32.01 H new ATOM 0 HG22 VAL A 5 -2.964 3.738 -4.913 1.00 32.01 H new ATOM 0 HG23 VAL A 5 -3.334 2.832 -3.427 1.00 32.01 H new ATOM 60 N LEU A 6 -1.561 1.815 -7.475 1.00 64.41 N ATOM 61 CA LEU A 6 -1.850 2.331 -8.809 1.00 20.35 C ATOM 62 C LEU A 6 -2.558 1.280 -9.657 1.00 73.23 C ATOM 63 O LEU A 6 -3.362 1.609 -10.530 1.00 44.23 O ATOM 64 CB LEU A 6 -0.558 2.773 -9.497 1.00 64.34 C ATOM 65 CG LEU A 6 0.598 1.772 -9.462 1.00 72.23 C ATOM 66 CD1 LEU A 6 1.122 1.512 -10.866 1.00 72.01 C ATOM 67 CD2 LEU A 6 1.714 2.277 -8.559 1.00 72.05 C ATOM 0 H LEU A 6 -0.589 1.543 -7.330 1.00 64.41 H new ATOM 0 HA LEU A 6 -2.511 3.192 -8.704 1.00 20.35 H new ATOM 0 HB2 LEU A 6 -0.784 3.000 -10.539 1.00 64.34 H new ATOM 0 HB3 LEU A 6 -0.223 3.701 -9.034 1.00 64.34 H new ATOM 0 HG LEU A 6 0.226 0.831 -9.055 1.00 72.23 H new ATOM 0 HD11 LEU A 6 1.944 0.798 -10.821 1.00 72.01 H new ATOM 0 HD12 LEU A 6 0.321 1.106 -11.484 1.00 72.01 H new ATOM 0 HD13 LEU A 6 1.477 2.446 -11.301 1.00 72.01 H new ATOM 0 HD21 LEU A 6 2.528 1.552 -8.546 1.00 72.05 H new ATOM 0 HD22 LEU A 6 2.083 3.231 -8.936 1.00 72.05 H new ATOM 0 HD23 LEU A 6 1.331 2.410 -7.547 1.00 72.05 H new ATOM 79 N LYS A 7 -2.257 0.013 -9.394 1.00 60.20 N ATOM 80 CA LYS A 7 -2.867 -1.088 -10.130 1.00 63.14 C ATOM 81 C LYS A 7 -4.333 -1.253 -9.746 1.00 75.50 C ATOM 82 O LYS A 7 -5.210 -1.304 -10.609 1.00 41.11 O ATOM 83 CB LYS A 7 -2.108 -2.390 -9.862 1.00 73.02 C ATOM 84 CG LYS A 7 -0.842 -2.537 -10.688 1.00 20.41 C ATOM 85 CD LYS A 7 0.360 -1.938 -9.977 1.00 60.32 C ATOM 86 CE LYS A 7 1.417 -2.992 -9.684 1.00 34.40 C ATOM 87 NZ LYS A 7 2.177 -3.371 -10.907 1.00 42.42 N ATOM 0 H LYS A 7 -1.593 -0.277 -8.676 1.00 60.20 H new ATOM 0 HA LYS A 7 -2.813 -0.855 -11.194 1.00 63.14 H new ATOM 0 HB2 LYS A 7 -1.849 -2.439 -8.804 1.00 73.02 H new ATOM 0 HB3 LYS A 7 -2.767 -3.234 -10.068 1.00 73.02 H new ATOM 0 HG2 LYS A 7 -0.658 -3.592 -10.889 1.00 20.41 H new ATOM 0 HG3 LYS A 7 -0.977 -2.047 -11.652 1.00 20.41 H new ATOM 0 HD2 LYS A 7 0.792 -1.149 -10.593 1.00 60.32 H new ATOM 0 HD3 LYS A 7 0.039 -1.474 -9.044 1.00 60.32 H new ATOM 0 HE2 LYS A 7 2.107 -2.614 -8.930 1.00 34.40 H new ATOM 0 HE3 LYS A 7 0.940 -3.878 -9.264 1.00 34.40 H new ATOM 0 HZ1 LYS A 7 2.887 -4.091 -10.665 1.00 42.42 H new ATOM 0 HZ2 LYS A 7 1.522 -3.756 -11.617 1.00 42.42 H new ATOM 0 HZ3 LYS A 7 2.653 -2.531 -11.294 1.00 42.42 H new ATOM 101 N VAL A 8 -4.594 -1.336 -8.445 1.00 51.01 N ATOM 102 CA VAL A 8 -5.955 -1.493 -7.947 1.00 12.24 C ATOM 103 C VAL A 8 -6.887 -0.452 -8.556 1.00 51.41 C ATOM 104 O VAL A 8 -8.088 -0.685 -8.698 1.00 13.50 O ATOM 105 CB VAL A 8 -6.008 -1.377 -6.412 1.00 5.24 C ATOM 106 CG1 VAL A 8 -5.260 -2.532 -5.763 1.00 4.52 C ATOM 107 CG2 VAL A 8 -5.438 -0.041 -5.959 1.00 53.30 C ATOM 0 H VAL A 8 -3.880 -1.297 -7.717 1.00 51.01 H new ATOM 0 HA VAL A 8 -6.286 -2.489 -8.241 1.00 12.24 H new ATOM 0 HB VAL A 8 -7.050 -1.427 -6.097 1.00 5.24 H new ATOM 0 HG11 VAL A 8 -5.308 -2.433 -4.679 1.00 4.52 H new ATOM 0 HG12 VAL A 8 -5.717 -3.475 -6.062 1.00 4.52 H new ATOM 0 HG13 VAL A 8 -4.218 -2.516 -6.083 1.00 4.52 H new ATOM 0 HG21 VAL A 8 -5.483 0.024 -4.872 1.00 53.30 H new ATOM 0 HG22 VAL A 8 -4.401 0.041 -6.285 1.00 53.30 H new ATOM 0 HG23 VAL A 8 -6.021 0.770 -6.396 1.00 53.30 H new ATOM 117 N LEU A 9 -6.326 0.698 -8.916 1.00 34.24 N ATOM 118 CA LEU A 9 -7.107 1.777 -9.511 1.00 71.43 C ATOM 119 C LEU A 9 -7.941 1.264 -10.681 1.00 33.53 C ATOM 120 O LEU A 9 -9.066 1.714 -10.900 1.00 74.43 O ATOM 121 CB LEU A 9 -6.183 2.901 -9.984 1.00 31.45 C ATOM 122 CG LEU A 9 -5.184 3.426 -8.952 1.00 14.40 C ATOM 123 CD1 LEU A 9 -4.496 4.681 -9.467 1.00 12.14 C ATOM 124 CD2 LEU A 9 -5.881 3.703 -7.628 1.00 12.13 C ATOM 0 H LEU A 9 -5.334 0.907 -8.806 1.00 34.24 H new ATOM 0 HA LEU A 9 -7.783 2.166 -8.749 1.00 71.43 H new ATOM 0 HB2 LEU A 9 -5.626 2.546 -10.851 1.00 31.45 H new ATOM 0 HB3 LEU A 9 -6.800 3.734 -10.320 1.00 31.45 H new ATOM 0 HG LEU A 9 -4.425 2.661 -8.787 1.00 14.40 H new ATOM 0 HD11 LEU A 9 -3.789 5.041 -8.720 1.00 12.14 H new ATOM 0 HD12 LEU A 9 -3.963 4.451 -10.390 1.00 12.14 H new ATOM 0 HD13 LEU A 9 -5.242 5.452 -9.661 1.00 12.14 H new ATOM 0 HD21 LEU A 9 -5.155 4.076 -6.906 1.00 12.13 H new ATOM 0 HD22 LEU A 9 -6.661 4.450 -7.777 1.00 12.13 H new ATOM 0 HD23 LEU A 9 -6.327 2.782 -7.252 1.00 12.13 H new ATOM 136 N THR A 10 -7.383 0.317 -11.429 1.00 33.53 N ATOM 137 CA THR A 10 -8.075 -0.259 -12.575 1.00 34.02 C ATOM 138 C THR A 10 -8.873 -1.494 -12.172 1.00 61.11 C ATOM 139 O THR A 10 -9.943 -1.762 -12.720 1.00 41.41 O ATOM 140 CB THR A 10 -7.088 -0.642 -13.693 1.00 42.23 C ATOM 141 OG1 THR A 10 -6.157 0.425 -13.911 1.00 73.53 O ATOM 142 CG2 THR A 10 -7.828 -0.949 -14.987 1.00 5.53 C ATOM 0 H THR A 10 -6.453 -0.067 -11.261 1.00 33.53 H new ATOM 0 HA THR A 10 -8.757 0.505 -12.949 1.00 34.02 H new ATOM 0 HB THR A 10 -6.549 -1.536 -13.381 1.00 42.23 H new ATOM 0 HG1 THR A 10 -5.532 0.173 -14.622 1.00 73.53 H new ATOM 0 HG21 THR A 10 -7.110 -1.217 -15.762 1.00 5.53 H new ATOM 0 HG22 THR A 10 -8.514 -1.780 -14.825 1.00 5.53 H new ATOM 0 HG23 THR A 10 -8.390 -0.070 -15.302 1.00 5.53 H new ATOM 150 N THR A 11 -8.346 -2.245 -11.210 1.00 33.41 N ATOM 151 CA THR A 11 -9.009 -3.453 -10.734 1.00 10.11 C ATOM 152 C THR A 11 -10.306 -3.118 -10.007 1.00 13.11 C ATOM 153 O THR A 11 -11.193 -3.961 -9.878 1.00 24.33 O ATOM 154 CB THR A 11 -8.098 -4.259 -9.789 1.00 3.41 C ATOM 155 OG1 THR A 11 -6.783 -4.363 -10.347 1.00 10.41 O ATOM 156 CG2 THR A 11 -8.663 -5.650 -9.548 1.00 33.03 C ATOM 0 H THR A 11 -7.462 -2.038 -10.745 1.00 33.41 H new ATOM 0 HA THR A 11 -9.234 -4.057 -11.613 1.00 10.11 H new ATOM 0 HB THR A 11 -8.047 -3.735 -8.835 1.00 3.41 H new ATOM 0 HG1 THR A 11 -6.209 -4.875 -9.740 1.00 10.41 H new ATOM 0 HG21 THR A 11 -8.002 -6.200 -8.878 1.00 33.03 H new ATOM 0 HG22 THR A 11 -9.652 -5.568 -9.096 1.00 33.03 H new ATOM 0 HG23 THR A 11 -8.741 -6.181 -10.497 1.00 33.03 H new ATOM 164 N GLY A 12 -10.412 -1.880 -9.534 1.00 3.33 N ATOM 165 CA GLY A 12 -11.605 -1.455 -8.826 1.00 32.12 C ATOM 166 C GLY A 12 -12.788 -1.252 -9.752 1.00 64.34 C ATOM 167 O GLY A 12 -13.939 -1.277 -9.316 1.00 53.41 O ATOM 0 H GLY A 12 -9.692 -1.163 -9.629 1.00 3.33 H new ATOM 0 HA2 GLY A 12 -11.861 -2.200 -8.072 1.00 32.12 H new ATOM 0 HA3 GLY A 12 -11.398 -0.525 -8.297 1.00 32.12 H new ATOM 171 N LEU A 13 -12.504 -1.050 -11.034 1.00 75.14 N ATOM 172 CA LEU A 13 -13.554 -0.840 -12.026 1.00 21.22 C ATOM 173 C LEU A 13 -14.428 -2.083 -12.165 1.00 2.40 C ATOM 174 O LEU A 13 -15.642 -2.043 -11.965 1.00 51.05 O ATOM 175 CB LEU A 13 -12.939 -0.481 -13.380 1.00 12.13 C ATOM 176 CG LEU A 13 -13.731 -0.917 -14.613 1.00 43.12 C ATOM 177 CD1 LEU A 13 -15.096 -0.247 -14.636 1.00 4.40 C ATOM 178 CD2 LEU A 13 -12.957 -0.598 -15.884 1.00 24.01 C ATOM 0 H LEU A 13 -11.557 -1.027 -11.411 1.00 75.14 H new ATOM 0 HA LEU A 13 -14.180 -0.014 -11.688 1.00 21.22 H new ATOM 0 HB2 LEU A 13 -12.807 0.600 -13.421 1.00 12.13 H new ATOM 0 HB3 LEU A 13 -11.945 -0.926 -13.435 1.00 12.13 H new ATOM 0 HG LEU A 13 -13.880 -1.996 -14.562 1.00 43.12 H new ATOM 0 HD11 LEU A 13 -15.645 -0.570 -15.521 1.00 4.40 H new ATOM 0 HD12 LEU A 13 -15.653 -0.526 -13.742 1.00 4.40 H new ATOM 0 HD13 LEU A 13 -14.970 0.835 -14.662 1.00 4.40 H new ATOM 0 HD21 LEU A 13 -13.536 -0.915 -16.752 1.00 24.01 H new ATOM 0 HD22 LEU A 13 -12.777 0.476 -15.941 1.00 24.01 H new ATOM 0 HD23 LEU A 13 -12.003 -1.126 -15.871 1.00 24.01 H new ATOM 190 N PRO A 14 -13.797 -3.214 -12.513 1.00 53.05 N ATOM 191 CA PRO A 14 -14.498 -4.490 -12.684 1.00 62.32 C ATOM 192 C PRO A 14 -14.996 -5.060 -11.360 1.00 43.13 C ATOM 193 O PRO A 14 -15.964 -5.818 -11.325 1.00 55.11 O ATOM 194 CB PRO A 14 -13.429 -5.403 -13.291 1.00 32.11 C ATOM 195 CG PRO A 14 -12.134 -4.820 -12.842 1.00 22.44 C ATOM 196 CD PRO A 14 -12.352 -3.334 -12.767 1.00 63.52 C ATOM 0 HA PRO A 14 -15.390 -4.386 -13.302 1.00 62.32 H new ATOM 0 HB2 PRO A 14 -13.542 -6.430 -12.944 1.00 32.11 H new ATOM 0 HB3 PRO A 14 -13.498 -5.424 -14.379 1.00 32.11 H new ATOM 0 HG2 PRO A 14 -11.841 -5.221 -11.872 1.00 22.44 H new ATOM 0 HG3 PRO A 14 -11.334 -5.062 -13.541 1.00 22.44 H new ATOM 0 HD2 PRO A 14 -11.765 -2.881 -11.968 1.00 63.52 H new ATOM 0 HD3 PRO A 14 -12.064 -2.838 -13.694 1.00 63.52 H new ATOM 204 N ALA A 15 -14.327 -4.689 -10.273 1.00 70.41 N ATOM 205 CA ALA A 15 -14.704 -5.162 -8.947 1.00 3.34 C ATOM 206 C ALA A 15 -15.837 -4.323 -8.367 1.00 14.04 C ATOM 207 O ALA A 15 -16.621 -4.802 -7.546 1.00 72.32 O ATOM 208 CB ALA A 15 -13.499 -5.140 -8.017 1.00 14.20 C ATOM 0 H ALA A 15 -13.522 -4.063 -10.285 1.00 70.41 H new ATOM 0 HA ALA A 15 -15.058 -6.188 -9.041 1.00 3.34 H new ATOM 0 HB1 ALA A 15 -13.795 -5.496 -7.030 1.00 14.20 H new ATOM 0 HB2 ALA A 15 -12.719 -5.787 -8.417 1.00 14.20 H new ATOM 0 HB3 ALA A 15 -13.120 -4.121 -7.937 1.00 14.20 H new ATOM 214 N LEU A 16 -15.919 -3.069 -8.797 1.00 1.22 N ATOM 215 CA LEU A 16 -16.957 -2.162 -8.319 1.00 73.14 C ATOM 216 C LEU A 16 -18.345 -2.693 -8.665 1.00 62.20 C ATOM 217 O LEU A 16 -19.161 -2.948 -7.779 1.00 21.22 O ATOM 218 CB LEU A 16 -16.766 -0.771 -8.926 1.00 5.01 C ATOM 219 CG LEU A 16 -17.909 0.220 -8.707 1.00 52.12 C ATOM 220 CD1 LEU A 16 -17.384 1.519 -8.115 1.00 34.44 C ATOM 221 CD2 LEU A 16 -18.642 0.486 -10.014 1.00 62.12 C ATOM 0 H LEU A 16 -15.279 -2.657 -9.476 1.00 1.22 H new ATOM 0 HA LEU A 16 -16.873 -2.093 -7.234 1.00 73.14 H new ATOM 0 HB2 LEU A 16 -15.854 -0.339 -8.514 1.00 5.01 H new ATOM 0 HB3 LEU A 16 -16.610 -0.883 -9.999 1.00 5.01 H new ATOM 0 HG LEU A 16 -18.614 -0.219 -8.001 1.00 52.12 H new ATOM 0 HD11 LEU A 16 -18.212 2.212 -7.966 1.00 34.44 H new ATOM 0 HD12 LEU A 16 -16.905 1.315 -7.157 1.00 34.44 H new ATOM 0 HD13 LEU A 16 -16.658 1.962 -8.797 1.00 34.44 H new ATOM 0 HD21 LEU A 16 -19.452 1.194 -9.839 1.00 62.12 H new ATOM 0 HD22 LEU A 16 -17.947 0.903 -10.743 1.00 62.12 H new ATOM 0 HD23 LEU A 16 -19.052 -0.448 -10.398 1.00 62.12 H new ATOM 233 N ILE A 17 -18.604 -2.859 -9.958 1.00 30.24 N ATOM 234 CA ILE A 17 -19.891 -3.363 -10.419 1.00 74.24 C ATOM 235 C ILE A 17 -20.060 -4.839 -10.073 1.00 54.42 C ATOM 236 O ILE A 17 -21.177 -5.314 -9.865 1.00 5.03 O ATOM 237 CB ILE A 17 -20.054 -3.182 -11.940 1.00 61.52 C ATOM 238 CG1 ILE A 17 -19.245 -4.242 -12.691 1.00 60.21 C ATOM 239 CG2 ILE A 17 -19.621 -1.785 -12.357 1.00 14.43 C ATOM 240 CD1 ILE A 17 -17.751 -4.008 -12.644 1.00 13.12 C ATOM 0 H ILE A 17 -17.940 -2.652 -10.704 1.00 30.24 H new ATOM 0 HA ILE A 17 -20.659 -2.782 -9.908 1.00 74.24 H new ATOM 0 HB ILE A 17 -21.107 -3.306 -12.195 1.00 61.52 H new ATOM 0 HG12 ILE A 17 -19.464 -5.222 -12.268 1.00 60.21 H new ATOM 0 HG13 ILE A 17 -19.568 -4.264 -13.732 1.00 60.21 H new ATOM 0 HG21 ILE A 17 -19.742 -1.673 -13.434 1.00 14.43 H new ATOM 0 HG22 ILE A 17 -20.235 -1.045 -11.844 1.00 14.43 H new ATOM 0 HG23 ILE A 17 -18.575 -1.634 -12.092 1.00 14.43 H new ATOM 0 HD11 ILE A 17 -17.242 -4.797 -13.197 1.00 13.12 H new ATOM 0 HD12 ILE A 17 -17.520 -3.043 -13.094 1.00 13.12 H new ATOM 0 HD13 ILE A 17 -17.414 -4.015 -11.607 1.00 13.12 H new ATOM 252 N SER A 18 -18.944 -5.558 -10.012 1.00 34.02 N ATOM 253 CA SER A 18 -18.969 -6.981 -9.692 1.00 44.44 C ATOM 254 C SER A 18 -19.653 -7.225 -8.351 1.00 1.42 C ATOM 255 O SER A 18 -20.291 -8.257 -8.146 1.00 71.11 O ATOM 256 CB SER A 18 -17.546 -7.542 -9.662 1.00 21.32 C ATOM 257 OG SER A 18 -17.511 -8.808 -9.025 1.00 3.43 O ATOM 0 H SER A 18 -18.012 -5.179 -10.180 1.00 34.02 H new ATOM 0 HA SER A 18 -19.538 -7.493 -10.468 1.00 44.44 H new ATOM 0 HB2 SER A 18 -17.166 -7.633 -10.679 1.00 21.32 H new ATOM 0 HB3 SER A 18 -16.889 -6.849 -9.137 1.00 21.32 H new ATOM 0 HG SER A 18 -16.591 -9.146 -9.020 1.00 3.43 H new ATOM 263 N TRP A 19 -19.515 -6.267 -7.441 1.00 25.20 N ATOM 264 CA TRP A 19 -20.119 -6.377 -6.118 1.00 60.11 C ATOM 265 C TRP A 19 -21.640 -6.429 -6.217 1.00 44.31 C ATOM 266 O TRP A 19 -22.278 -7.314 -5.646 1.00 41.52 O ATOM 267 CB TRP A 19 -19.692 -5.199 -5.240 1.00 73.44 C ATOM 268 CG TRP A 19 -19.647 -5.533 -3.780 1.00 12.22 C ATOM 269 CD1 TRP A 19 -18.532 -5.752 -3.023 1.00 64.43 C ATOM 270 CD2 TRP A 19 -20.767 -5.686 -2.901 1.00 20.30 C ATOM 271 NE1 TRP A 19 -18.890 -6.033 -1.727 1.00 34.20 N ATOM 272 CE2 TRP A 19 -20.256 -5.998 -1.626 1.00 0.13 C ATOM 273 CE3 TRP A 19 -22.151 -5.589 -3.066 1.00 51.14 C ATOM 274 CZ2 TRP A 19 -21.082 -6.213 -0.526 1.00 23.34 C ATOM 275 CZ3 TRP A 19 -22.969 -5.803 -1.974 1.00 33.24 C ATOM 276 CH2 TRP A 19 -22.433 -6.112 -0.716 1.00 40.33 C ATOM 0 H TRP A 19 -18.990 -5.406 -7.595 1.00 25.20 H new ATOM 0 HA TRP A 19 -19.771 -7.304 -5.663 1.00 60.11 H new ATOM 0 HB2 TRP A 19 -18.707 -4.856 -5.558 1.00 73.44 H new ATOM 0 HB3 TRP A 19 -20.383 -4.370 -5.395 1.00 73.44 H new ATOM 0 HD1 TRP A 19 -17.517 -5.710 -3.390 1.00 64.43 H new ATOM 0 HE1 TRP A 19 -18.244 -6.235 -0.964 1.00 34.20 H new ATOM 0 HE3 TRP A 19 -22.574 -5.351 -4.031 1.00 51.14 H new ATOM 0 HZ2 TRP A 19 -20.670 -6.451 0.444 1.00 23.34 H new ATOM 0 HZ3 TRP A 19 -24.040 -5.731 -2.091 1.00 33.24 H new ATOM 0 HH2 TRP A 19 -23.099 -6.273 0.119 1.00 40.33 H new ATOM 287 N ILE A 20 -22.214 -5.476 -6.944 1.00 65.22 N ATOM 288 CA ILE A 20 -23.659 -5.415 -7.118 1.00 74.21 C ATOM 289 C ILE A 20 -24.144 -6.497 -8.077 1.00 61.04 C ATOM 290 O ILE A 20 -25.258 -7.005 -7.947 1.00 23.22 O ATOM 291 CB ILE A 20 -24.105 -4.039 -7.647 1.00 34.14 C ATOM 292 CG1 ILE A 20 -25.625 -4.005 -7.825 1.00 4.10 C ATOM 293 CG2 ILE A 20 -23.405 -3.724 -8.960 1.00 11.31 C ATOM 294 CD1 ILE A 20 -26.215 -2.617 -7.711 1.00 53.13 C ATOM 0 H ILE A 20 -21.700 -4.736 -7.422 1.00 65.22 H new ATOM 0 HA ILE A 20 -24.102 -5.579 -6.136 1.00 74.21 H new ATOM 0 HB ILE A 20 -23.826 -3.278 -6.918 1.00 34.14 H new ATOM 0 HG12 ILE A 20 -25.878 -4.420 -8.801 1.00 4.10 H new ATOM 0 HG13 ILE A 20 -26.085 -4.649 -7.076 1.00 4.10 H new ATOM 0 HG21 ILE A 20 -23.731 -2.748 -9.321 1.00 11.31 H new ATOM 0 HG22 ILE A 20 -22.326 -3.711 -8.803 1.00 11.31 H new ATOM 0 HG23 ILE A 20 -23.656 -4.486 -9.698 1.00 11.31 H new ATOM 0 HD11 ILE A 20 -27.295 -2.668 -7.848 1.00 53.13 H new ATOM 0 HD12 ILE A 20 -25.993 -2.207 -6.726 1.00 53.13 H new ATOM 0 HD13 ILE A 20 -25.783 -1.974 -8.477 1.00 53.13 H new ATOM 306 N LYS A 21 -23.299 -6.847 -9.041 1.00 41.34 N ATOM 307 CA LYS A 21 -23.638 -7.871 -10.022 1.00 41.13 C ATOM 308 C LYS A 21 -23.685 -9.251 -9.374 1.00 14.21 C ATOM 309 O LYS A 21 -24.633 -10.010 -9.577 1.00 10.00 O ATOM 310 CB LYS A 21 -22.621 -7.868 -11.166 1.00 2.23 C ATOM 311 CG LYS A 21 -22.777 -6.693 -12.116 1.00 33.12 C ATOM 312 CD LYS A 21 -24.161 -6.665 -12.744 1.00 45.32 C ATOM 313 CE LYS A 21 -24.182 -5.817 -14.007 1.00 23.10 C ATOM 314 NZ LYS A 21 -23.600 -4.465 -13.778 1.00 34.45 N ATOM 0 H LYS A 21 -22.374 -6.436 -9.164 1.00 41.34 H new ATOM 0 HA LYS A 21 -24.626 -7.642 -10.422 1.00 41.13 H new ATOM 0 HB2 LYS A 21 -21.615 -7.854 -10.747 1.00 2.23 H new ATOM 0 HB3 LYS A 21 -22.718 -8.796 -11.730 1.00 2.23 H new ATOM 0 HG2 LYS A 21 -22.602 -5.762 -11.577 1.00 33.12 H new ATOM 0 HG3 LYS A 21 -22.022 -6.754 -12.900 1.00 33.12 H new ATOM 0 HD2 LYS A 21 -24.475 -7.681 -12.982 1.00 45.32 H new ATOM 0 HD3 LYS A 21 -24.880 -6.269 -12.026 1.00 45.32 H new ATOM 0 HE2 LYS A 21 -23.624 -6.324 -14.794 1.00 23.10 H new ATOM 0 HE3 LYS A 21 -25.209 -5.715 -14.359 1.00 23.10 H new ATOM 0 HZ1 LYS A 21 -23.842 -3.843 -14.576 1.00 34.45 H new ATOM 0 HZ2 LYS A 21 -23.985 -4.066 -12.898 1.00 34.45 H new ATOM 0 HZ3 LYS A 21 -22.566 -4.541 -13.700 1.00 34.45 H new ATOM 328 N ARG A 22 -22.658 -9.568 -8.592 1.00 74.04 N ATOM 329 CA ARG A 22 -22.584 -10.856 -7.914 1.00 62.41 C ATOM 330 C ARG A 22 -23.794 -11.065 -7.009 1.00 75.21 C ATOM 331 O ARG A 22 -24.125 -12.194 -6.646 1.00 61.42 O ATOM 332 CB ARG A 22 -21.297 -10.950 -7.092 1.00 70.43 C ATOM 333 CG ARG A 22 -21.268 -10.013 -5.896 1.00 54.13 C ATOM 334 CD ARG A 22 -20.864 -10.743 -4.625 1.00 72.53 C ATOM 335 NE ARG A 22 -22.016 -11.313 -3.931 1.00 53.42 N ATOM 336 CZ ARG A 22 -21.922 -12.035 -2.820 1.00 41.52 C ATOM 337 NH1 ARG A 22 -20.735 -12.274 -2.280 1.00 10.42 N ATOM 338 NH2 ARG A 22 -23.016 -12.518 -2.247 1.00 35.50 N ATOM 0 H ARG A 22 -21.866 -8.951 -8.413 1.00 74.04 H new ATOM 0 HA ARG A 22 -22.581 -11.638 -8.673 1.00 62.41 H new ATOM 0 HB2 ARG A 22 -21.173 -11.975 -6.743 1.00 70.43 H new ATOM 0 HB3 ARG A 22 -20.447 -10.728 -7.737 1.00 70.43 H new ATOM 0 HG2 ARG A 22 -20.569 -9.199 -6.087 1.00 54.13 H new ATOM 0 HG3 ARG A 22 -22.252 -9.563 -5.761 1.00 54.13 H new ATOM 0 HD2 ARG A 22 -20.160 -11.538 -4.872 1.00 72.53 H new ATOM 0 HD3 ARG A 22 -20.345 -10.053 -3.960 1.00 72.53 H new ATOM 0 HE ARG A 22 -22.944 -11.147 -4.321 1.00 53.42 H new ATOM 0 HH11 ARG A 22 -19.892 -11.903 -2.718 1.00 10.42 H new ATOM 0 HH12 ARG A 22 -20.665 -12.829 -1.427 1.00 10.42 H new ATOM 0 HH21 ARG A 22 -23.931 -12.335 -2.659 1.00 35.50 H new ATOM 0 HH22 ARG A 22 -22.943 -13.072 -1.394 1.00 35.50 H new ATOM 352 N LYS A 23 -24.452 -9.969 -6.647 1.00 53.04 N ATOM 353 CA LYS A 23 -25.627 -10.030 -5.786 1.00 22.24 C ATOM 354 C LYS A 23 -26.622 -11.069 -6.294 1.00 45.33 C ATOM 355 O LYS A 23 -26.994 -11.992 -5.570 1.00 51.11 O ATOM 356 CB LYS A 23 -26.300 -8.658 -5.709 1.00 34.25 C ATOM 357 CG LYS A 23 -27.519 -8.629 -4.803 1.00 33.03 C ATOM 358 CD LYS A 23 -27.644 -7.299 -4.079 1.00 15.11 C ATOM 359 CE LYS A 23 -26.801 -7.271 -2.813 1.00 73.54 C ATOM 360 NZ LYS A 23 -27.500 -7.917 -1.668 1.00 24.25 N ATOM 0 H LYS A 23 -24.191 -9.027 -6.937 1.00 53.04 H new ATOM 0 HA LYS A 23 -25.300 -10.324 -4.789 1.00 22.24 H new ATOM 0 HB2 LYS A 23 -25.575 -7.926 -5.352 1.00 34.25 H new ATOM 0 HB3 LYS A 23 -26.596 -8.351 -6.712 1.00 34.25 H new ATOM 0 HG2 LYS A 23 -28.417 -8.808 -5.394 1.00 33.03 H new ATOM 0 HG3 LYS A 23 -27.451 -9.436 -4.074 1.00 33.03 H new ATOM 0 HD2 LYS A 23 -27.333 -6.492 -4.742 1.00 15.11 H new ATOM 0 HD3 LYS A 23 -28.689 -7.118 -3.826 1.00 15.11 H new ATOM 0 HE2 LYS A 23 -25.855 -7.780 -2.995 1.00 73.54 H new ATOM 0 HE3 LYS A 23 -26.563 -6.238 -2.558 1.00 73.54 H new ATOM 0 HZ1 LYS A 23 -26.893 -7.878 -0.824 1.00 24.25 H new ATOM 0 HZ2 LYS A 23 -28.391 -7.415 -1.478 1.00 24.25 H new ATOM 0 HZ3 LYS A 23 -27.705 -8.910 -1.901 1.00 24.25 H new ATOM 374 N ARG A 24 -27.046 -10.912 -7.544 1.00 34.12 N ATOM 375 CA ARG A 24 -27.998 -11.837 -8.149 1.00 5.42 C ATOM 376 C ARG A 24 -27.325 -12.680 -9.228 1.00 42.53 C ATOM 377 O ARG A 24 -27.634 -13.860 -9.389 1.00 41.23 O ATOM 378 CB ARG A 24 -29.177 -11.069 -8.748 1.00 13.33 C ATOM 379 CG ARG A 24 -28.764 -9.843 -9.546 1.00 31.10 C ATOM 380 CD ARG A 24 -29.482 -9.782 -10.885 1.00 33.10 C ATOM 381 NE ARG A 24 -28.619 -10.196 -11.988 1.00 54.43 N ATOM 382 CZ ARG A 24 -28.936 -10.036 -13.268 1.00 71.45 C ATOM 383 NH1 ARG A 24 -30.089 -9.475 -13.605 1.00 34.44 N ATOM 384 NH2 ARG A 24 -28.098 -10.438 -14.215 1.00 71.45 N ATOM 0 H ARG A 24 -26.746 -10.154 -8.157 1.00 34.12 H new ATOM 0 HA ARG A 24 -28.366 -12.503 -7.369 1.00 5.42 H new ATOM 0 HB2 ARG A 24 -29.745 -11.738 -9.394 1.00 13.33 H new ATOM 0 HB3 ARG A 24 -29.845 -10.760 -7.944 1.00 13.33 H new ATOM 0 HG2 ARG A 24 -28.985 -8.943 -8.972 1.00 31.10 H new ATOM 0 HG3 ARG A 24 -27.687 -9.860 -9.710 1.00 31.10 H new ATOM 0 HD2 ARG A 24 -30.363 -10.423 -10.854 1.00 33.10 H new ATOM 0 HD3 ARG A 24 -29.834 -8.766 -11.062 1.00 33.10 H new ATOM 0 HE ARG A 24 -27.724 -10.632 -11.763 1.00 54.43 H new ATOM 0 HH11 ARG A 24 -30.736 -9.165 -12.880 1.00 34.44 H new ATOM 0 HH12 ARG A 24 -30.329 -9.354 -14.589 1.00 34.44 H new ATOM 0 HH21 ARG A 24 -27.210 -10.870 -13.960 1.00 71.45 H new ATOM 0 HH22 ARG A 24 -28.342 -10.315 -15.198 1.00 71.45 H new ATOM 398 N GLN A 25 -26.405 -12.064 -9.965 1.00 21.45 N ATOM 399 CA GLN A 25 -25.690 -12.758 -11.029 1.00 60.32 C ATOM 400 C GLN A 25 -24.676 -11.835 -11.696 1.00 3.34 C ATOM 401 O GLN A 25 -24.997 -10.702 -12.055 1.00 24.14 O ATOM 402 CB GLN A 25 -26.675 -13.290 -12.072 1.00 33.05 C ATOM 403 CG GLN A 25 -26.758 -14.807 -12.112 1.00 34.43 C ATOM 404 CD GLN A 25 -26.947 -15.344 -13.517 1.00 34.53 C ATOM 405 OE1 GLN A 25 -26.101 -15.145 -14.389 1.00 32.52 O ATOM 406 NE2 GLN A 25 -28.062 -16.030 -13.744 1.00 24.32 N ATOM 0 H GLN A 25 -26.138 -11.087 -9.844 1.00 21.45 H new ATOM 0 HA GLN A 25 -25.154 -13.596 -10.584 1.00 60.32 H new ATOM 0 HB2 GLN A 25 -27.666 -12.886 -11.864 1.00 33.05 H new ATOM 0 HB3 GLN A 25 -26.382 -12.924 -13.056 1.00 33.05 H new ATOM 0 HG2 GLN A 25 -25.848 -15.228 -11.685 1.00 34.43 H new ATOM 0 HG3 GLN A 25 -27.586 -15.138 -11.486 1.00 34.43 H new ATOM 0 HE21 GLN A 25 -28.736 -16.171 -12.992 1.00 24.32 H new ATOM 0 HE22 GLN A 25 -28.244 -16.416 -14.671 1.00 24.32 H new ATOM 415 N GLN A 26 -23.452 -12.326 -11.857 1.00 25.41 N ATOM 416 CA GLN A 26 -22.390 -11.544 -12.479 1.00 53.33 C ATOM 417 C GLN A 26 -22.825 -11.029 -13.848 1.00 3.34 C ATOM 418 O GLN A 26 -22.741 -11.743 -14.847 1.00 62.50 O ATOM 419 CB GLN A 26 -21.121 -12.386 -12.618 1.00 2.23 C ATOM 420 CG GLN A 26 -19.994 -11.672 -13.347 1.00 71.45 C ATOM 421 CD GLN A 26 -19.413 -10.525 -12.545 1.00 31.13 C ATOM 422 OE1 GLN A 26 -18.769 -10.735 -11.517 1.00 24.32 O ATOM 423 NE2 GLN A 26 -19.638 -9.302 -13.011 1.00 34.32 N ATOM 0 H GLN A 26 -23.171 -13.262 -11.565 1.00 25.41 H new ATOM 0 HA GLN A 26 -22.180 -10.688 -11.838 1.00 53.33 H new ATOM 0 HB2 GLN A 26 -20.775 -12.674 -11.625 1.00 2.23 H new ATOM 0 HB3 GLN A 26 -21.362 -13.306 -13.151 1.00 2.23 H new ATOM 0 HG2 GLN A 26 -19.204 -12.387 -13.575 1.00 71.45 H new ATOM 0 HG3 GLN A 26 -20.365 -11.293 -14.299 1.00 71.45 H new ATOM 0 HE21 GLN A 26 -20.177 -9.174 -13.867 1.00 34.32 H new ATOM 0 HE22 GLN A 26 -19.272 -8.491 -12.513 1.00 34.32 H new TER 432 GLN A 26