USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 175 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 LYS N :NH3+ 167:sc= -0.0254 (180deg=-0.243) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.662 X(o=-0.66,f=-0.18) USER MOD Single : A 3 MET CE :methyl -114:sc= -3.36! (180deg=-8.33!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 136:sc= -1.89 (180deg=-5.09!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.724 -0.058 -0.002 1.00 20.44 N ATOM 2 CA LYS A 1 1.470 -0.407 -1.205 1.00 53.32 C ATOM 3 C LYS A 1 0.588 -0.290 -2.444 1.00 40.44 C ATOM 4 O LYS A 1 0.755 -1.035 -3.410 1.00 44.24 O ATOM 5 CB LYS A 1 2.024 -1.829 -1.093 1.00 52.21 C ATOM 6 CG LYS A 1 3.247 -2.075 -1.959 1.00 40.02 C ATOM 7 CD LYS A 1 3.507 -3.560 -2.148 1.00 74.23 C ATOM 8 CE LYS A 1 4.696 -3.806 -3.064 1.00 54.14 C ATOM 9 NZ LYS A 1 5.283 -5.159 -2.860 1.00 71.00 N ATOM 0 H1 LYS A 1 1.263 -0.351 0.838 1.00 20.44 H new ATOM 0 H2 LYS A 1 0.572 0.970 0.026 1.00 20.44 H new ATOM 0 H3 LYS A 1 -0.195 -0.544 -0.010 1.00 20.44 H new ATOM 0 HA LYS A 1 2.300 0.292 -1.303 1.00 53.32 H new ATOM 0 HB2 LYS A 1 2.280 -2.029 -0.053 1.00 52.21 H new ATOM 0 HB3 LYS A 1 1.244 -2.537 -1.372 1.00 52.21 H new ATOM 0 HG2 LYS A 1 3.106 -1.603 -2.931 1.00 40.02 H new ATOM 0 HG3 LYS A 1 4.118 -1.608 -1.501 1.00 40.02 H new ATOM 0 HD2 LYS A 1 3.691 -4.024 -1.179 1.00 74.23 H new ATOM 0 HD3 LYS A 1 2.620 -4.035 -2.566 1.00 74.23 H new ATOM 0 HE2 LYS A 1 4.383 -3.699 -4.102 1.00 54.14 H new ATOM 0 HE3 LYS A 1 5.458 -3.048 -2.881 1.00 54.14 H new ATOM 0 HZ1 LYS A 1 6.091 -5.288 -3.503 1.00 71.00 H new ATOM 0 HZ2 LYS A 1 5.605 -5.253 -1.876 1.00 71.00 H new ATOM 0 HZ3 LYS A 1 4.564 -5.883 -3.059 1.00 71.00 H new ATOM 23 N HIS A 2 -0.350 0.651 -2.411 1.00 14.32 N ATOM 24 CA HIS A 2 -1.257 0.867 -3.533 1.00 11.12 C ATOM 25 C HIS A 2 -0.537 1.555 -4.689 1.00 31.03 C ATOM 26 O HIS A 2 -1.136 1.835 -5.727 1.00 21.13 O ATOM 27 CB HIS A 2 -2.457 1.706 -3.092 1.00 42.41 C ATOM 28 CG HIS A 2 -2.078 3.036 -2.517 1.00 13.43 C ATOM 29 ND1 HIS A 2 -2.324 3.387 -1.206 1.00 35.20 N ATOM 30 CD2 HIS A 2 -1.466 4.104 -3.081 1.00 74.43 C ATOM 31 CE1 HIS A 2 -1.882 4.613 -0.990 1.00 20.43 C ATOM 32 NE2 HIS A 2 -1.356 5.070 -2.112 1.00 32.21 N ATOM 0 H HIS A 2 -0.502 1.276 -1.620 1.00 14.32 H new ATOM 0 HA HIS A 2 -1.610 -0.106 -3.876 1.00 11.12 H new ATOM 0 HB2 HIS A 2 -3.114 1.863 -3.947 1.00 42.41 H new ATOM 0 HB3 HIS A 2 -3.027 1.148 -2.350 1.00 42.41 H new ATOM 0 HD2 HIS A 2 -1.127 4.181 -4.104 1.00 74.43 H new ATOM 0 HE1 HIS A 2 -1.941 5.150 -0.055 1.00 20.43 H new ATOM 0 HE2 HIS A 2 -0.936 5.991 -2.238 1.00 32.21 H new ATOM 40 N MET A 3 0.751 1.825 -4.501 1.00 34.13 N ATOM 41 CA MET A 3 1.552 2.480 -5.528 1.00 73.33 C ATOM 42 C MET A 3 1.698 1.585 -6.755 1.00 43.43 C ATOM 43 O MET A 3 1.794 2.072 -7.882 1.00 34.14 O ATOM 44 CB MET A 3 2.933 2.839 -4.977 1.00 13.03 C ATOM 45 CG MET A 3 3.606 1.697 -4.232 1.00 54.32 C ATOM 46 SD MET A 3 5.065 1.074 -5.089 1.00 33.13 S ATOM 47 CE MET A 3 4.609 -0.642 -5.329 1.00 3.44 C ATOM 0 H MET A 3 1.262 1.600 -3.647 1.00 34.13 H new ATOM 0 HA MET A 3 1.039 3.395 -5.825 1.00 73.33 H new ATOM 0 HB2 MET A 3 3.574 3.152 -5.801 1.00 13.03 H new ATOM 0 HB3 MET A 3 2.837 3.693 -4.306 1.00 13.03 H new ATOM 0 HG2 MET A 3 3.891 2.036 -3.236 1.00 54.32 H new ATOM 0 HG3 MET A 3 2.892 0.884 -4.100 1.00 54.32 H new ATOM 0 HE1 MET A 3 5.272 -1.280 -4.744 1.00 3.44 H new ATOM 0 HE2 MET A 3 3.580 -0.794 -5.004 1.00 3.44 H new ATOM 0 HE3 MET A 3 4.698 -0.898 -6.385 1.00 3.44 H new ATOM 57 N ALA A 4 1.716 0.276 -6.529 1.00 20.11 N ATOM 58 CA ALA A 4 1.849 -0.686 -7.616 1.00 43.43 C ATOM 59 C ALA A 4 0.574 -0.753 -8.449 1.00 52.33 C ATOM 60 O ALA A 4 0.625 -0.883 -9.671 1.00 60.35 O ATOM 61 CB ALA A 4 2.195 -2.061 -7.065 1.00 40.02 C ATOM 0 H ALA A 4 1.640 -0.143 -5.602 1.00 20.11 H new ATOM 0 HA ALA A 4 2.659 -0.353 -8.265 1.00 43.43 H new ATOM 0 HB1 ALA A 4 2.291 -2.769 -7.888 1.00 40.02 H new ATOM 0 HB2 ALA A 4 3.137 -2.008 -6.520 1.00 40.02 H new ATOM 0 HB3 ALA A 4 1.405 -2.393 -6.392 1.00 40.02 H new ATOM 67 N GLY A 5 -0.571 -0.663 -7.779 1.00 30.12 N ATOM 68 CA GLY A 5 -1.844 -0.717 -8.474 1.00 1.42 C ATOM 69 C GLY A 5 -2.127 0.546 -9.264 1.00 24.22 C ATOM 70 O GLY A 5 -2.530 0.482 -10.425 1.00 13.24 O ATOM 0 H GLY A 5 -0.640 -0.554 -6.767 1.00 30.12 H new ATOM 0 HA2 GLY A 5 -1.850 -1.573 -9.149 1.00 1.42 H new ATOM 0 HA3 GLY A 5 -2.643 -0.876 -7.750 1.00 1.42 H new ATOM 74 N ALA A 6 -1.916 1.696 -8.633 1.00 43.40 N ATOM 75 CA ALA A 6 -2.150 2.979 -9.285 1.00 32.03 C ATOM 76 C ALA A 6 -1.153 3.211 -10.415 1.00 32.10 C ATOM 77 O ALA A 6 -1.497 3.778 -11.452 1.00 23.23 O ATOM 78 CB ALA A 6 -2.072 4.109 -8.269 1.00 41.10 C ATOM 0 H ALA A 6 -1.584 1.766 -7.671 1.00 43.40 H new ATOM 0 HA ALA A 6 -3.151 2.962 -9.717 1.00 32.03 H new ATOM 0 HB1 ALA A 6 -2.249 5.061 -8.769 1.00 41.10 H new ATOM 0 HB2 ALA A 6 -2.828 3.958 -7.498 1.00 41.10 H new ATOM 0 HB3 ALA A 6 -1.083 4.118 -7.810 1.00 41.10 H new ATOM 84 N ALA A 7 0.083 2.769 -10.207 1.00 40.41 N ATOM 85 CA ALA A 7 1.129 2.928 -11.209 1.00 44.04 C ATOM 86 C ALA A 7 0.886 2.015 -12.406 1.00 40.13 C ATOM 87 O ALA A 7 1.079 2.416 -13.554 1.00 34.32 O ATOM 88 CB ALA A 7 2.494 2.647 -10.597 1.00 74.43 C ATOM 0 H ALA A 7 0.384 2.298 -9.354 1.00 40.41 H new ATOM 0 HA ALA A 7 1.106 3.959 -11.561 1.00 44.04 H new ATOM 0 HB1 ALA A 7 3.266 2.770 -11.357 1.00 74.43 H new ATOM 0 HB2 ALA A 7 2.676 3.344 -9.779 1.00 74.43 H new ATOM 0 HB3 ALA A 7 2.519 1.626 -10.216 1.00 74.43 H new ATOM 94 N ALA A 8 0.462 0.786 -12.131 1.00 24.14 N ATOM 95 CA ALA A 8 0.192 -0.183 -13.185 1.00 73.32 C ATOM 96 C ALA A 8 -0.992 0.254 -14.042 1.00 21.33 C ATOM 97 O ALA A 8 -0.927 0.220 -15.270 1.00 41.51 O ATOM 98 CB ALA A 8 -0.067 -1.557 -12.585 1.00 72.43 C ATOM 0 H ALA A 8 0.298 0.438 -11.186 1.00 24.14 H new ATOM 0 HA ALA A 8 1.071 -0.239 -13.827 1.00 73.32 H new ATOM 0 HB1 ALA A 8 -0.267 -2.271 -13.384 1.00 72.43 H new ATOM 0 HB2 ALA A 8 0.809 -1.879 -12.022 1.00 72.43 H new ATOM 0 HB3 ALA A 8 -0.928 -1.507 -11.919 1.00 72.43 H new ATOM 104 N ALA A 9 -2.073 0.662 -13.385 1.00 43.20 N ATOM 105 CA ALA A 9 -3.270 1.107 -14.087 1.00 33.11 C ATOM 106 C ALA A 9 -3.027 2.431 -14.802 1.00 54.44 C ATOM 107 O ALA A 9 -3.535 2.657 -15.900 1.00 45.22 O ATOM 108 CB ALA A 9 -4.434 1.235 -13.115 1.00 53.24 C ATOM 0 H ALA A 9 -2.144 0.693 -12.368 1.00 43.20 H new ATOM 0 HA ALA A 9 -3.520 0.359 -14.840 1.00 33.11 H new ATOM 0 HB1 ALA A 9 -5.322 1.568 -13.652 1.00 53.24 H new ATOM 0 HB2 ALA A 9 -4.631 0.267 -12.654 1.00 53.24 H new ATOM 0 HB3 ALA A 9 -4.184 1.961 -12.342 1.00 53.24 H new ATOM 114 N GLY A 10 -2.248 3.305 -14.172 1.00 14.31 N ATOM 115 CA GLY A 10 -1.953 4.597 -14.763 1.00 41.24 C ATOM 116 C GLY A 10 -0.986 4.495 -15.927 1.00 34.14 C ATOM 117 O GLY A 10 -1.103 5.231 -16.906 1.00 0.33 O ATOM 0 H GLY A 10 -1.816 3.141 -13.263 1.00 14.31 H new ATOM 0 HA2 GLY A 10 -2.880 5.057 -15.104 1.00 41.24 H new ATOM 0 HA3 GLY A 10 -1.532 5.254 -14.002 1.00 41.24 H new ATOM 121 N ALA A 11 -0.028 3.580 -15.819 1.00 51.40 N ATOM 122 CA ALA A 11 0.962 3.384 -16.870 1.00 42.34 C ATOM 123 C ALA A 11 0.330 2.764 -18.111 1.00 71.35 C ATOM 124 O ALA A 11 0.606 3.181 -19.236 1.00 50.42 O ATOM 125 CB ALA A 11 2.103 2.513 -16.365 1.00 51.32 C ATOM 0 H ALA A 11 0.083 2.963 -15.014 1.00 51.40 H new ATOM 0 HA ALA A 11 1.360 4.360 -17.146 1.00 42.34 H new ATOM 0 HB1 ALA A 11 2.835 2.375 -17.161 1.00 51.32 H new ATOM 0 HB2 ALA A 11 2.580 2.997 -15.513 1.00 51.32 H new ATOM 0 HB3 ALA A 11 1.712 1.542 -16.059 1.00 51.32 H new ATOM 131 N VAL A 12 -0.520 1.764 -17.900 1.00 23.50 N ATOM 132 CA VAL A 12 -1.192 1.085 -19.002 1.00 2.32 C ATOM 133 C VAL A 12 -2.147 2.027 -19.726 1.00 51.21 C ATOM 134 O VAL A 12 -2.065 2.197 -20.943 1.00 11.44 O ATOM 135 CB VAL A 12 -1.977 -0.145 -18.509 1.00 3.23 C ATOM 136 CG1 VAL A 12 -1.026 -1.277 -18.150 1.00 42.42 C ATOM 137 CG2 VAL A 12 -2.852 0.224 -17.320 1.00 72.34 C ATOM 0 H VAL A 12 -0.760 1.406 -16.976 1.00 23.50 H new ATOM 0 HA VAL A 12 -0.415 0.757 -19.693 1.00 2.32 H new ATOM 0 HB VAL A 12 -2.625 -0.489 -19.316 1.00 3.23 H new ATOM 0 HG11 VAL A 12 -1.599 -2.137 -17.804 1.00 42.42 H new ATOM 0 HG12 VAL A 12 -0.446 -1.557 -19.029 1.00 42.42 H new ATOM 0 HG13 VAL A 12 -0.351 -0.948 -17.360 1.00 42.42 H new ATOM 0 HG21 VAL A 12 -3.400 -0.657 -16.984 1.00 72.34 H new ATOM 0 HG22 VAL A 12 -2.226 0.593 -16.508 1.00 72.34 H new ATOM 0 HG23 VAL A 12 -3.558 1.000 -17.615 1.00 72.34 H new ATOM 147 N VAL A 13 -3.054 2.638 -18.970 1.00 4.31 N ATOM 148 CA VAL A 13 -4.025 3.565 -19.539 1.00 4.20 C ATOM 149 C VAL A 13 -3.331 4.759 -20.185 1.00 11.40 C ATOM 150 O VAL A 13 -3.736 5.225 -21.249 1.00 73.12 O ATOM 151 CB VAL A 13 -5.009 4.074 -18.469 1.00 42.10 C ATOM 152 CG1 VAL A 13 -6.024 5.024 -19.086 1.00 31.12 C ATOM 153 CG2 VAL A 13 -5.705 2.906 -17.787 1.00 62.23 C ATOM 0 H VAL A 13 -3.136 2.508 -17.962 1.00 4.31 H new ATOM 0 HA VAL A 13 -4.580 3.015 -20.300 1.00 4.20 H new ATOM 0 HB VAL A 13 -4.446 4.623 -17.714 1.00 42.10 H new ATOM 0 HG11 VAL A 13 -6.711 5.373 -18.315 1.00 31.12 H new ATOM 0 HG12 VAL A 13 -5.505 5.877 -19.523 1.00 31.12 H new ATOM 0 HG13 VAL A 13 -6.585 4.503 -19.862 1.00 31.12 H new ATOM 0 HG21 VAL A 13 -6.397 3.284 -17.034 1.00 62.23 H new ATOM 0 HG22 VAL A 13 -6.256 2.328 -18.528 1.00 62.23 H new ATOM 0 HG23 VAL A 13 -4.961 2.268 -17.309 1.00 62.23 H new ATOM 163 N GLY A 14 -2.282 5.251 -19.533 1.00 43.43 N ATOM 164 CA GLY A 14 -1.548 6.387 -20.059 1.00 43.42 C ATOM 165 C GLY A 14 -0.867 6.078 -21.378 1.00 34.10 C ATOM 166 O GLY A 14 -0.723 6.953 -22.230 1.00 44.23 O ATOM 0 H GLY A 14 -1.927 4.883 -18.650 1.00 43.43 H new ATOM 0 HA2 GLY A 14 -2.231 7.226 -20.194 1.00 43.42 H new ATOM 0 HA3 GLY A 14 -0.799 6.700 -19.332 1.00 43.42 H new ATOM 170 N GLY A 15 -0.447 4.828 -21.546 1.00 63.23 N ATOM 171 CA GLY A 15 0.219 4.428 -22.772 1.00 71.23 C ATOM 172 C GLY A 15 -0.731 4.359 -23.952 1.00 2.42 C ATOM 173 O GLY A 15 -0.458 4.924 -25.012 1.00 23.00 O ATOM 0 H GLY A 15 -0.556 4.085 -20.855 1.00 63.23 H new ATOM 0 HA2 GLY A 15 1.019 5.134 -22.994 1.00 71.23 H new ATOM 0 HA3 GLY A 15 0.685 3.453 -22.627 1.00 71.23 H new ATOM 177 N LEU A 16 -1.849 3.665 -23.770 1.00 4.14 N ATOM 178 CA LEU A 16 -2.842 3.523 -24.828 1.00 51.03 C ATOM 179 C LEU A 16 -3.580 4.837 -25.063 1.00 0.34 C ATOM 180 O LEU A 16 -3.837 5.222 -26.203 1.00 0.15 O ATOM 181 CB LEU A 16 -3.841 2.421 -24.473 1.00 30.53 C ATOM 182 CG LEU A 16 -4.539 2.558 -23.119 1.00 51.33 C ATOM 183 CD1 LEU A 16 -6.012 2.884 -23.309 1.00 75.33 C ATOM 184 CD2 LEU A 16 -4.373 1.286 -22.302 1.00 33.34 C ATOM 0 H LEU A 16 -2.090 3.192 -22.899 1.00 4.14 H new ATOM 0 HA LEU A 16 -2.321 3.251 -25.746 1.00 51.03 H new ATOM 0 HB2 LEU A 16 -4.604 2.386 -25.251 1.00 30.53 H new ATOM 0 HB3 LEU A 16 -3.319 1.464 -24.495 1.00 30.53 H new ATOM 0 HG LEU A 16 -4.074 3.379 -22.573 1.00 51.33 H new ATOM 0 HD11 LEU A 16 -6.492 2.978 -22.335 1.00 75.33 H new ATOM 0 HD12 LEU A 16 -6.109 3.823 -23.854 1.00 75.33 H new ATOM 0 HD13 LEU A 16 -6.491 2.085 -23.875 1.00 75.33 H new ATOM 0 HD21 LEU A 16 -4.876 1.402 -21.342 1.00 33.34 H new ATOM 0 HD22 LEU A 16 -4.811 0.447 -22.842 1.00 33.34 H new ATOM 0 HD23 LEU A 16 -3.313 1.096 -22.135 1.00 33.34 H new ATOM 196 N GLY A 17 -3.917 5.523 -23.974 1.00 44.45 N ATOM 197 CA GLY A 17 -4.620 6.788 -24.083 1.00 44.30 C ATOM 198 C GLY A 17 -3.754 7.884 -24.673 1.00 72.13 C ATOM 199 O GLY A 17 -4.221 8.686 -25.481 1.00 62.22 O ATOM 0 H GLY A 17 -3.716 5.225 -23.019 1.00 44.45 H new ATOM 0 HA2 GLY A 17 -5.506 6.655 -24.704 1.00 44.30 H new ATOM 0 HA3 GLY A 17 -4.966 7.094 -23.096 1.00 44.30 H new ATOM 203 N GLY A 18 -2.488 7.920 -24.268 1.00 34.54 N ATOM 204 CA GLY A 18 -1.576 8.930 -24.771 1.00 14.15 C ATOM 205 C GLY A 18 -1.274 8.755 -26.245 1.00 44.45 C ATOM 206 O GLY A 18 -1.044 9.732 -26.959 1.00 42.11 O ATOM 0 H GLY A 18 -2.078 7.267 -23.600 1.00 34.54 H new ATOM 0 HA2 GLY A 18 -2.006 9.918 -24.606 1.00 14.15 H new ATOM 0 HA3 GLY A 18 -0.645 8.889 -24.205 1.00 14.15 H new ATOM 210 N TYR A 19 -1.271 7.509 -26.704 1.00 34.45 N ATOM 211 CA TYR A 19 -0.990 7.209 -28.102 1.00 73.25 C ATOM 212 C TYR A 19 -2.145 7.650 -28.997 1.00 4.31 C ATOM 213 O TYR A 19 -1.971 8.480 -29.889 1.00 62.12 O ATOM 214 CB TYR A 19 -0.734 5.712 -28.283 1.00 61.25 C ATOM 215 CG TYR A 19 -0.481 5.310 -29.719 1.00 72.10 C ATOM 216 CD1 TYR A 19 -0.152 6.259 -30.679 1.00 4.12 C ATOM 217 CD2 TYR A 19 -0.573 3.982 -30.116 1.00 30.30 C ATOM 218 CE1 TYR A 19 0.080 5.897 -31.992 1.00 35.12 C ATOM 219 CE2 TYR A 19 -0.342 3.610 -31.426 1.00 51.13 C ATOM 220 CZ TYR A 19 -0.016 4.571 -32.360 1.00 55.24 C ATOM 221 OH TYR A 19 0.213 4.205 -33.667 1.00 52.40 O ATOM 0 H TYR A 19 -1.460 6.689 -26.127 1.00 34.45 H new ATOM 0 HA TYR A 19 -0.097 7.762 -28.393 1.00 73.25 H new ATOM 0 HB2 TYR A 19 0.125 5.423 -27.677 1.00 61.25 H new ATOM 0 HB3 TYR A 19 -1.592 5.157 -27.905 1.00 61.25 H new ATOM 0 HD1 TYR A 19 -0.076 7.298 -30.394 1.00 4.12 H new ATOM 0 HD2 TYR A 19 -0.830 3.227 -29.388 1.00 30.30 H new ATOM 0 HE1 TYR A 19 0.335 6.647 -32.726 1.00 35.12 H new ATOM 0 HE2 TYR A 19 -0.416 2.573 -31.717 1.00 51.13 H new ATOM 0 HH TYR A 19 0.106 3.235 -33.759 1.00 52.40 H new ATOM 231 N MET A 20 -3.324 7.089 -28.750 1.00 1.41 N ATOM 232 CA MET A 20 -4.508 7.426 -29.531 1.00 54.01 C ATOM 233 C MET A 20 -4.719 8.936 -29.576 1.00 12.12 C ATOM 234 O MET A 20 -4.712 9.543 -30.648 1.00 21.32 O ATOM 235 CB MET A 20 -5.745 6.744 -28.942 1.00 63.01 C ATOM 236 CG MET A 20 -5.842 6.863 -27.430 1.00 10.12 C ATOM 237 SD MET A 20 -6.915 5.610 -26.702 1.00 1.00 S ATOM 238 CE MET A 20 -6.217 4.117 -27.405 1.00 13.44 C ATOM 0 H MET A 20 -3.485 6.400 -28.016 1.00 1.41 H new ATOM 0 HA MET A 20 -4.354 7.068 -30.549 1.00 54.01 H new ATOM 0 HB2 MET A 20 -6.638 7.179 -29.391 1.00 63.01 H new ATOM 0 HB3 MET A 20 -5.733 5.689 -29.215 1.00 63.01 H new ATOM 0 HG2 MET A 20 -4.845 6.777 -26.998 1.00 10.12 H new ATOM 0 HG3 MET A 20 -6.218 7.853 -27.171 1.00 10.12 H new ATOM 0 HE1 MET A 20 -6.136 3.354 -26.631 1.00 13.44 H new ATOM 0 HE2 MET A 20 -6.863 3.755 -28.205 1.00 13.44 H new ATOM 0 HE3 MET A 20 -5.227 4.333 -27.807 1.00 13.44 H new ATOM 248 N LEU A 21 -4.907 9.537 -28.406 1.00 51.53 N ATOM 249 CA LEU A 21 -5.120 10.978 -28.312 1.00 33.40 C ATOM 250 C LEU A 21 -3.910 11.743 -28.838 1.00 74.25 C ATOM 251 O LEU A 21 -4.031 12.881 -29.288 1.00 41.45 O ATOM 252 CB LEU A 21 -5.400 11.378 -26.862 1.00 62.23 C ATOM 253 CG LEU A 21 -6.718 12.110 -26.610 1.00 74.14 C ATOM 254 CD1 LEU A 21 -7.817 11.122 -26.248 1.00 5.32 C ATOM 255 CD2 LEU A 21 -6.550 13.150 -25.512 1.00 63.32 C ATOM 0 H LEU A 21 -4.916 9.050 -27.510 1.00 51.53 H new ATOM 0 HA LEU A 21 -5.983 11.234 -28.927 1.00 33.40 H new ATOM 0 HB2 LEU A 21 -5.385 10.477 -26.248 1.00 62.23 H new ATOM 0 HB3 LEU A 21 -4.584 12.012 -26.517 1.00 62.23 H new ATOM 0 HG LEU A 21 -7.007 12.623 -27.527 1.00 74.14 H new ATOM 0 HD11 LEU A 21 -8.748 11.661 -26.072 1.00 5.32 H new ATOM 0 HD12 LEU A 21 -7.956 10.416 -27.067 1.00 5.32 H new ATOM 0 HD13 LEU A 21 -7.536 10.580 -25.345 1.00 5.32 H new ATOM 0 HD21 LEU A 21 -7.499 13.661 -25.347 1.00 63.32 H new ATOM 0 HD22 LEU A 21 -6.237 12.659 -24.591 1.00 63.32 H new ATOM 0 HD23 LEU A 21 -5.794 13.876 -25.811 1.00 63.32 H new ATOM 267 N GLY A 22 -2.744 11.108 -28.781 1.00 24.44 N ATOM 268 CA GLY A 22 -1.529 11.743 -29.257 1.00 22.12 C ATOM 269 C GLY A 22 -1.476 11.834 -30.769 1.00 33.50 C ATOM 270 O GLY A 22 -1.273 12.912 -31.326 1.00 51.13 O ATOM 0 H GLY A 22 -2.619 10.165 -28.414 1.00 24.44 H new ATOM 0 HA2 GLY A 22 -1.456 12.745 -28.833 1.00 22.12 H new ATOM 0 HA3 GLY A 22 -0.666 11.182 -28.899 1.00 22.12 H new ATOM 274 N SER A 23 -1.658 10.698 -31.435 1.00 74.21 N ATOM 275 CA SER A 23 -1.625 10.652 -32.892 1.00 52.42 C ATOM 276 C SER A 23 -2.898 11.251 -33.483 1.00 42.34 C ATOM 277 O SER A 23 -2.888 11.788 -34.591 1.00 0.24 O ATOM 278 CB SER A 23 -1.454 9.211 -33.375 1.00 35.21 C ATOM 279 OG SER A 23 -2.428 8.881 -34.350 1.00 33.31 O ATOM 0 H SER A 23 -1.830 9.797 -30.989 1.00 74.21 H new ATOM 0 HA SER A 23 -0.774 11.244 -33.230 1.00 52.42 H new ATOM 0 HB2 SER A 23 -0.456 9.081 -33.794 1.00 35.21 H new ATOM 0 HB3 SER A 23 -1.536 8.528 -32.529 1.00 35.21 H new ATOM 0 HG SER A 23 -2.296 7.955 -34.644 1.00 33.31 H new ATOM 285 N ALA A 24 -3.992 11.155 -32.736 1.00 34.51 N ATOM 286 CA ALA A 24 -5.273 11.688 -33.184 1.00 21.22 C ATOM 287 C ALA A 24 -5.225 13.208 -33.298 1.00 62.44 C ATOM 288 O ALA A 24 -5.704 13.781 -34.276 1.00 43.03 O ATOM 289 CB ALA A 24 -6.383 11.263 -32.234 1.00 1.13 C ATOM 0 H ALA A 24 -4.017 10.713 -31.817 1.00 34.51 H new ATOM 0 HA ALA A 24 -5.482 11.282 -34.174 1.00 21.22 H new ATOM 0 HB1 ALA A 24 -7.334 11.668 -32.581 1.00 1.13 H new ATOM 0 HB2 ALA A 24 -6.441 10.175 -32.206 1.00 1.13 H new ATOM 0 HB3 ALA A 24 -6.171 11.641 -31.234 1.00 1.13 H new ATOM 295 N MET A 25 -4.644 13.854 -32.293 1.00 13.22 N ATOM 296 CA MET A 25 -4.534 15.308 -32.282 1.00 42.31 C ATOM 297 C MET A 25 -3.384 15.773 -33.171 1.00 32.44 C ATOM 298 O MET A 25 -3.402 16.887 -33.692 1.00 42.44 O ATOM 299 CB MET A 25 -4.326 15.815 -30.853 1.00 73.24 C ATOM 300 CG MET A 25 -5.494 16.630 -30.322 1.00 71.01 C ATOM 301 SD MET A 25 -6.683 15.627 -29.410 1.00 11.20 S ATOM 302 CE MET A 25 -7.855 15.230 -30.705 1.00 12.41 C ATOM 0 H MET A 25 -4.242 13.394 -31.476 1.00 13.22 H new ATOM 0 HA MET A 25 -5.464 15.720 -32.674 1.00 42.31 H new ATOM 0 HB2 MET A 25 -4.159 14.963 -30.194 1.00 73.24 H new ATOM 0 HB3 MET A 25 -3.423 16.425 -30.820 1.00 73.24 H new ATOM 0 HG2 MET A 25 -5.116 17.419 -29.672 1.00 71.01 H new ATOM 0 HG3 MET A 25 -6.000 17.118 -31.155 1.00 71.01 H new ATOM 0 HE1 MET A 25 -8.654 14.611 -30.296 1.00 12.41 H new ATOM 0 HE2 MET A 25 -8.279 16.150 -31.107 1.00 12.41 H new ATOM 0 HE3 MET A 25 -7.347 14.687 -31.502 1.00 12.41 H new ATOM 312 N SER A 26 -2.386 14.911 -33.338 1.00 71.10 N ATOM 313 CA SER A 26 -1.226 15.235 -34.160 1.00 52.03 C ATOM 314 C SER A 26 -1.588 15.212 -35.642 1.00 65.14 C ATOM 315 O SER A 26 -1.032 15.968 -36.440 1.00 15.23 O ATOM 316 CB SER A 26 -0.089 14.250 -33.886 1.00 25.24 C ATOM 317 OG SER A 26 1.040 14.536 -34.693 1.00 42.21 O ATOM 0 H SER A 26 -2.357 13.983 -32.915 1.00 71.10 H new ATOM 0 HA SER A 26 -0.896 16.241 -33.899 1.00 52.03 H new ATOM 0 HB2 SER A 26 0.191 14.297 -32.834 1.00 25.24 H new ATOM 0 HB3 SER A 26 -0.430 13.233 -34.080 1.00 25.24 H new ATOM 0 HG SER A 26 1.753 13.893 -34.497 1.00 42.21 H new ATOM 323 N ARG A 27 -2.522 14.338 -36.004 1.00 4.33 N ATOM 324 CA ARG A 27 -2.957 14.215 -37.390 1.00 20.44 C ATOM 325 C ARG A 27 -4.135 15.142 -37.674 1.00 42.12 C ATOM 326 O ARG A 27 -4.730 15.705 -36.755 1.00 75.34 O ATOM 327 CB ARG A 27 -3.348 12.768 -37.697 1.00 24.24 C ATOM 328 CG ARG A 27 -2.281 11.997 -38.457 1.00 5.04 C ATOM 329 CD ARG A 27 -1.599 10.967 -37.569 1.00 73.14 C ATOM 330 NE ARG A 27 -2.266 9.669 -37.626 1.00 71.24 N ATOM 331 CZ ARG A 27 -2.139 8.821 -38.641 1.00 52.34 C ATOM 332 NH1 ARG A 27 -1.374 9.133 -39.678 1.00 50.52 N ATOM 333 NH2 ARG A 27 -2.778 7.659 -38.620 1.00 60.53 N ATOM 0 H ARG A 27 -2.992 13.705 -35.357 1.00 4.33 H new ATOM 0 HA ARG A 27 -2.126 14.504 -38.033 1.00 20.44 H new ATOM 0 HB2 ARG A 27 -3.560 12.251 -36.761 1.00 24.24 H new ATOM 0 HB3 ARG A 27 -4.270 12.765 -38.279 1.00 24.24 H new ATOM 0 HG2 ARG A 27 -2.732 11.498 -39.314 1.00 5.04 H new ATOM 0 HG3 ARG A 27 -1.537 12.692 -38.848 1.00 5.04 H new ATOM 0 HD2 ARG A 27 -0.559 10.854 -37.877 1.00 73.14 H new ATOM 0 HD3 ARG A 27 -1.590 11.325 -36.540 1.00 73.14 H new ATOM 0 HE ARG A 27 -2.862 9.399 -36.844 1.00 71.24 H new ATOM 0 HH11 ARG A 27 -0.881 10.026 -39.698 1.00 50.52 H new ATOM 0 HH12 ARG A 27 -1.278 8.480 -40.456 1.00 50.52 H new ATOM 0 HH21 ARG A 27 -3.368 7.416 -37.824 1.00 60.53 H new ATOM 0 HH22 ARG A 27 -2.680 7.009 -39.400 1.00 60.53 H new TER 347 ARG A 27