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+ -166:sc= -0.075 (180deg=-0.312) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.039 X(o=-0.039,f=-0.16) USER MOD Single : A 3 MET CE :methyl -117:sc= -3.12! (180deg=-7.27!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 137:sc= -1.77 (180deg=-4.99!) 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 91:sc= 0.101 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.845 1.234 -0.762 1.00 65.24 N ATOM 2 CA LYS A 1 2.646 -0.066 -1.393 1.00 52.42 C ATOM 3 C LYS A 1 1.689 0.045 -2.576 1.00 45.23 C ATOM 4 O LYS A 1 1.770 -0.733 -3.527 1.00 72.13 O ATOM 5 CB LYS A 1 2.101 -1.071 -0.376 1.00 3.00 C ATOM 6 CG LYS A 1 2.417 -2.516 -0.720 1.00 64.21 C ATOM 7 CD LYS A 1 1.282 -3.445 -0.325 1.00 15.10 C ATOM 8 CE LYS A 1 0.158 -3.418 -1.349 1.00 55.13 C ATOM 9 NZ LYS A 1 0.457 -4.282 -2.525 1.00 4.33 N ATOM 0 H1 LYS A 1 3.665 1.188 -0.124 1.00 65.24 H new ATOM 0 H2 LYS A 1 3.016 1.953 -1.494 1.00 65.24 H new ATOM 0 H3 LYS A 1 1.996 1.489 -0.218 1.00 65.24 H new ATOM 0 HA LYS A 1 3.611 -0.416 -1.760 1.00 52.42 H new ATOM 0 HB2 LYS A 1 2.514 -0.841 0.606 1.00 3.00 H new ATOM 0 HB3 LYS A 1 1.020 -0.952 -0.303 1.00 3.00 H new ATOM 0 HG2 LYS A 1 2.604 -2.603 -1.790 1.00 64.21 H new ATOM 0 HG3 LYS A 1 3.331 -2.820 -0.211 1.00 64.21 H new ATOM 0 HD2 LYS A 1 1.661 -4.462 -0.226 1.00 15.10 H new ATOM 0 HD3 LYS A 1 0.894 -3.153 0.651 1.00 15.10 H new ATOM 0 HE2 LYS A 1 -0.768 -3.751 -0.880 1.00 55.13 H new ATOM 0 HE3 LYS A 1 -0.004 -2.393 -1.683 1.00 55.13 H new ATOM 0 HZ1 LYS A 1 -0.333 -4.236 -3.199 1.00 4.33 H new ATOM 0 HZ2 LYS A 1 1.327 -3.949 -2.988 1.00 4.33 H new ATOM 0 HZ3 LYS A 1 0.586 -5.265 -2.210 1.00 4.33 H new ATOM 23 N HIS A 2 0.786 1.018 -2.512 1.00 33.10 N ATOM 24 CA HIS A 2 -0.185 1.231 -3.580 1.00 1.54 C ATOM 25 C HIS A 2 0.480 1.861 -4.800 1.00 52.11 C ATOM 26 O HIS A 2 -0.176 2.132 -5.805 1.00 73.45 O ATOM 27 CB HIS A 2 -1.326 2.123 -3.089 1.00 72.13 C ATOM 28 CG HIS A 2 -2.625 1.874 -3.792 1.00 32.42 C ATOM 29 ND1 HIS A 2 -3.208 0.627 -3.876 1.00 71.20 N ATOM 30 CD2 HIS A 2 -3.456 2.720 -4.444 1.00 2.51 C ATOM 31 CE1 HIS A 2 -4.340 0.717 -4.551 1.00 11.20 C ATOM 32 NE2 HIS A 2 -4.514 1.977 -4.906 1.00 42.45 N ATOM 0 H HIS A 2 0.706 1.671 -1.733 1.00 33.10 H new ATOM 0 HA HIS A 2 -0.590 0.261 -3.869 1.00 1.54 H new ATOM 0 HB2 HIS A 2 -1.465 1.966 -2.019 1.00 72.13 H new ATOM 0 HB3 HIS A 2 -1.044 3.167 -3.223 1.00 72.13 H new ATOM 0 HD2 HIS A 2 -3.313 3.782 -4.576 1.00 2.51 H new ATOM 0 HE1 HIS A 2 -5.009 -0.101 -4.774 1.00 11.20 H new ATOM 0 HE2 HIS A 2 -5.306 2.339 -5.437 1.00 42.45 H new ATOM 40 N MET A 3 1.785 2.092 -4.704 1.00 0.12 N ATOM 41 CA MET A 3 2.538 2.690 -5.801 1.00 31.44 C ATOM 42 C MET A 3 2.576 1.756 -7.006 1.00 74.12 C ATOM 43 O MET A 3 2.611 2.206 -8.151 1.00 3.42 O ATOM 44 CB MET A 3 3.963 3.018 -5.350 1.00 73.22 C ATOM 45 CG MET A 3 4.644 1.877 -4.612 1.00 5.33 C ATOM 46 SD MET A 3 6.035 1.188 -5.530 1.00 74.11 S ATOM 47 CE MET A 3 5.513 -0.517 -5.705 1.00 1.43 C ATOM 0 H MET A 3 2.343 1.874 -3.878 1.00 0.12 H new ATOM 0 HA MET A 3 2.036 3.612 -6.094 1.00 31.44 H new ATOM 0 HB2 MET A 3 4.560 3.283 -6.223 1.00 73.22 H new ATOM 0 HB3 MET A 3 3.938 3.895 -4.703 1.00 73.22 H new ATOM 0 HG2 MET A 3 4.994 2.234 -3.643 1.00 5.33 H new ATOM 0 HG3 MET A 3 3.916 1.089 -4.418 1.00 5.33 H new ATOM 0 HE1 MET A 3 6.216 -1.168 -5.185 1.00 1.43 H new ATOM 0 HE2 MET A 3 4.519 -0.639 -5.274 1.00 1.43 H new ATOM 0 HE3 MET A 3 5.486 -0.782 -6.762 1.00 1.43 H new ATOM 57 N ALA A 4 2.568 0.454 -6.741 1.00 72.30 N ATOM 58 CA ALA A 4 2.599 -0.543 -7.804 1.00 43.35 C ATOM 59 C ALA A 4 1.270 -0.591 -8.551 1.00 25.21 C ATOM 60 O ALA A 4 1.237 -0.759 -9.769 1.00 44.42 O ATOM 61 CB ALA A 4 2.937 -1.912 -7.235 1.00 21.45 C ATOM 0 H ALA A 4 2.540 0.065 -5.799 1.00 72.30 H new ATOM 0 HA ALA A 4 3.375 -0.256 -8.514 1.00 43.35 H new ATOM 0 HB1 ALA A 4 2.956 -2.646 -8.040 1.00 21.45 H new ATOM 0 HB2 ALA A 4 3.914 -1.875 -6.754 1.00 21.45 H new ATOM 0 HB3 ALA A 4 2.183 -2.198 -6.502 1.00 21.45 H new ATOM 67 N GLY A 5 0.175 -0.444 -7.811 1.00 64.40 N ATOM 68 CA GLY A 5 -1.141 -0.475 -8.420 1.00 73.44 C ATOM 69 C GLY A 5 -1.436 0.773 -9.229 1.00 25.51 C ATOM 70 O GLY A 5 -1.916 0.689 -10.359 1.00 10.23 O ATOM 0 H GLY A 5 0.176 -0.304 -6.801 1.00 64.40 H new ATOM 0 HA2 GLY A 5 -1.218 -1.350 -9.066 1.00 73.44 H new ATOM 0 HA3 GLY A 5 -1.896 -0.586 -7.641 1.00 73.44 H new ATOM 74 N ALA A 6 -1.148 1.933 -8.649 1.00 11.14 N ATOM 75 CA ALA A 6 -1.385 3.204 -9.323 1.00 24.41 C ATOM 76 C ALA A 6 -0.457 3.370 -10.522 1.00 31.22 C ATOM 77 O ALA A 6 -0.850 3.918 -11.551 1.00 41.20 O ATOM 78 CB ALA A 6 -1.204 4.359 -8.350 1.00 14.14 C ATOM 0 H ALA A 6 -0.750 2.019 -7.714 1.00 11.14 H new ATOM 0 HA ALA A 6 -2.412 3.208 -9.688 1.00 24.41 H new ATOM 0 HB1 ALA A 6 -1.384 5.302 -8.867 1.00 14.14 H new ATOM 0 HB2 ALA A 6 -1.911 4.256 -7.527 1.00 14.14 H new ATOM 0 HB3 ALA A 6 -0.187 4.349 -7.958 1.00 14.14 H new ATOM 84 N ALA A 7 0.776 2.893 -10.381 1.00 55.31 N ATOM 85 CA ALA A 7 1.758 2.988 -11.453 1.00 43.24 C ATOM 86 C ALA A 7 1.409 2.049 -12.603 1.00 24.44 C ATOM 87 O ALA A 7 1.539 2.408 -13.772 1.00 42.42 O ATOM 88 CB ALA A 7 3.151 2.681 -10.922 1.00 35.10 C ATOM 0 H ALA A 7 1.118 2.437 -9.535 1.00 55.31 H new ATOM 0 HA ALA A 7 1.744 4.009 -11.835 1.00 43.24 H new ATOM 0 HB1 ALA A 7 3.874 2.756 -11.734 1.00 35.10 H new ATOM 0 HB2 ALA A 7 3.408 3.396 -10.140 1.00 35.10 H new ATOM 0 HB3 ALA A 7 3.170 1.672 -10.511 1.00 35.10 H new ATOM 94 N ALA A 8 0.967 0.843 -12.261 1.00 73.24 N ATOM 95 CA ALA A 8 0.598 -0.148 -13.265 1.00 40.21 C ATOM 96 C ALA A 8 -0.625 0.302 -14.057 1.00 43.24 C ATOM 97 O ALA A 8 -0.642 0.228 -15.286 1.00 1.24 O ATOM 98 CB ALA A 8 0.336 -1.494 -12.607 1.00 24.25 C ATOM 0 H ALA A 8 0.856 0.529 -11.297 1.00 73.24 H new ATOM 0 HA ALA A 8 1.431 -0.252 -13.960 1.00 40.21 H new ATOM 0 HB1 ALA A 8 0.062 -2.224 -13.369 1.00 24.25 H new ATOM 0 HB2 ALA A 8 1.236 -1.828 -12.092 1.00 24.25 H new ATOM 0 HB3 ALA A 8 -0.478 -1.396 -11.889 1.00 24.25 H new ATOM 104 N ALA A 9 -1.646 0.768 -13.346 1.00 53.02 N ATOM 105 CA ALA A 9 -2.873 1.231 -13.984 1.00 4.15 C ATOM 106 C ALA A 9 -2.638 2.529 -14.748 1.00 44.50 C ATOM 107 O ALA A 9 -3.206 2.743 -15.818 1.00 61.21 O ATOM 108 CB ALA A 9 -3.969 1.419 -12.945 1.00 63.11 C ATOM 0 H ALA A 9 -1.648 0.835 -12.328 1.00 53.02 H new ATOM 0 HA ALA A 9 -3.191 0.472 -14.699 1.00 4.15 H new ATOM 0 HB1 ALA A 9 -4.879 1.765 -13.435 1.00 63.11 H new ATOM 0 HB2 ALA A 9 -4.164 0.470 -12.446 1.00 63.11 H new ATOM 0 HB3 ALA A 9 -3.650 2.157 -12.209 1.00 63.11 H new ATOM 114 N GLY A 10 -1.796 3.395 -14.191 1.00 11.23 N ATOM 115 CA GLY A 10 -1.502 4.662 -14.834 1.00 3.42 C ATOM 116 C GLY A 10 -0.618 4.501 -16.055 1.00 2.43 C ATOM 117 O GLY A 10 -0.776 5.218 -17.042 1.00 40.15 O ATOM 0 H GLY A 10 -1.313 3.241 -13.306 1.00 11.23 H new ATOM 0 HA2 GLY A 10 -2.436 5.143 -15.126 1.00 3.42 H new ATOM 0 HA3 GLY A 10 -1.012 5.324 -14.119 1.00 3.42 H new ATOM 121 N ALA A 11 0.317 3.559 -15.987 1.00 34.13 N ATOM 122 CA ALA A 11 1.229 3.306 -17.095 1.00 52.12 C ATOM 123 C ALA A 11 0.497 2.675 -18.275 1.00 43.21 C ATOM 124 O ALA A 11 0.714 3.053 -19.427 1.00 22.33 O ATOM 125 CB ALA A 11 2.374 2.413 -16.643 1.00 22.42 C ATOM 0 H ALA A 11 0.463 2.958 -15.176 1.00 34.13 H new ATOM 0 HA ALA A 11 1.637 4.262 -17.423 1.00 52.12 H new ATOM 0 HB1 ALA A 11 3.047 2.232 -17.481 1.00 22.42 H new ATOM 0 HB2 ALA A 11 2.921 2.902 -15.837 1.00 22.42 H new ATOM 0 HB3 ALA A 11 1.976 1.463 -16.286 1.00 22.42 H new ATOM 131 N VAL A 12 -0.370 1.712 -17.981 1.00 62.52 N ATOM 132 CA VAL A 12 -1.134 1.028 -19.018 1.00 42.21 C ATOM 133 C VAL A 12 -2.101 1.984 -19.708 1.00 33.44 C ATOM 134 O VAL A 12 -2.092 2.118 -20.931 1.00 72.54 O ATOM 135 CB VAL A 12 -1.926 -0.159 -18.441 1.00 34.53 C ATOM 136 CG1 VAL A 12 -0.991 -1.309 -18.096 1.00 54.32 C ATOM 137 CG2 VAL A 12 -2.723 0.275 -17.220 1.00 4.35 C ATOM 0 H VAL A 12 -0.561 1.387 -17.033 1.00 62.52 H new ATOM 0 HA VAL A 12 -0.415 0.654 -19.747 1.00 42.21 H new ATOM 0 HB VAL A 12 -2.627 -0.507 -19.199 1.00 34.53 H new ATOM 0 HG11 VAL A 12 -1.569 -2.139 -17.690 1.00 54.32 H new ATOM 0 HG12 VAL A 12 -0.470 -1.636 -18.995 1.00 54.32 H new ATOM 0 HG13 VAL A 12 -0.263 -0.977 -17.355 1.00 54.32 H new ATOM 0 HG21 VAL A 12 -3.277 -0.577 -16.825 1.00 4.35 H new ATOM 0 HG22 VAL A 12 -2.042 0.651 -16.456 1.00 4.35 H new ATOM 0 HG23 VAL A 12 -3.422 1.062 -17.503 1.00 4.35 H new ATOM 147 N VAL A 13 -2.936 2.647 -18.914 1.00 2.13 N ATOM 148 CA VAL A 13 -3.909 3.592 -19.447 1.00 54.30 C ATOM 149 C VAL A 13 -3.219 4.745 -20.167 1.00 2.21 C ATOM 150 O VAL A 13 -3.674 5.197 -21.217 1.00 12.34 O ATOM 151 CB VAL A 13 -4.808 4.162 -18.333 1.00 25.32 C ATOM 152 CG1 VAL A 13 -5.839 5.116 -18.914 1.00 14.31 C ATOM 153 CG2 VAL A 13 -5.484 3.035 -17.566 1.00 44.01 C ATOM 0 H VAL A 13 -2.958 2.547 -17.899 1.00 2.13 H new ATOM 0 HA VAL A 13 -4.527 3.042 -20.157 1.00 54.30 H new ATOM 0 HB VAL A 13 -4.184 4.722 -17.637 1.00 25.32 H new ATOM 0 HG11 VAL A 13 -6.464 5.508 -18.112 1.00 14.31 H new ATOM 0 HG12 VAL A 13 -5.331 5.940 -19.414 1.00 14.31 H new ATOM 0 HG13 VAL A 13 -6.462 4.584 -19.633 1.00 14.31 H new ATOM 0 HG21 VAL A 13 -6.115 3.455 -16.783 1.00 44.01 H new ATOM 0 HG22 VAL A 13 -6.097 2.446 -18.249 1.00 44.01 H new ATOM 0 HG23 VAL A 13 -4.725 2.395 -17.116 1.00 44.01 H new ATOM 163 N GLY A 14 -2.115 5.217 -19.595 1.00 31.12 N ATOM 164 CA GLY A 14 -1.378 6.313 -20.196 1.00 15.31 C ATOM 165 C GLY A 14 -0.793 5.948 -21.545 1.00 72.44 C ATOM 166 O GLY A 14 -0.672 6.796 -22.428 1.00 54.01 O ATOM 0 H GLY A 14 -1.718 4.860 -18.726 1.00 31.12 H new ATOM 0 HA2 GLY A 14 -2.040 7.172 -20.311 1.00 15.31 H new ATOM 0 HA3 GLY A 14 -0.574 6.617 -19.525 1.00 15.31 H new ATOM 170 N GLY A 15 -0.427 4.680 -21.706 1.00 63.50 N ATOM 171 CA GLY A 15 0.147 4.226 -22.960 1.00 13.23 C ATOM 172 C GLY A 15 -0.877 4.162 -24.076 1.00 1.12 C ATOM 173 O GLY A 15 -0.652 4.690 -25.166 1.00 12.33 O ATOM 0 H GLY A 15 -0.518 3.959 -20.990 1.00 63.50 H new ATOM 0 HA2 GLY A 15 0.955 4.897 -23.250 1.00 13.23 H new ATOM 0 HA3 GLY A 15 0.588 3.239 -22.818 1.00 13.23 H new ATOM 177 N LEU A 16 -2.004 3.512 -23.806 1.00 42.52 N ATOM 178 CA LEU A 16 -3.066 3.379 -24.797 1.00 51.41 C ATOM 179 C LEU A 16 -3.772 4.713 -25.021 1.00 35.34 C ATOM 180 O LEU A 16 -4.087 5.078 -26.152 1.00 74.14 O ATOM 181 CB LEU A 16 -4.077 2.322 -24.351 1.00 34.03 C ATOM 182 CG LEU A 16 -4.685 2.519 -22.961 1.00 61.43 C ATOM 183 CD1 LEU A 16 -6.155 2.893 -23.070 1.00 20.24 C ATOM 184 CD2 LEU A 16 -4.513 1.261 -22.121 1.00 52.43 C ATOM 0 H LEU A 16 -2.206 3.069 -22.910 1.00 42.52 H new ATOM 0 HA LEU A 16 -2.614 3.066 -25.738 1.00 51.41 H new ATOM 0 HB2 LEU A 16 -4.887 2.293 -25.079 1.00 34.03 H new ATOM 0 HB3 LEU A 16 -3.589 1.348 -24.378 1.00 34.03 H new ATOM 0 HG LEU A 16 -4.159 3.336 -22.467 1.00 61.43 H new ATOM 0 HD11 LEU A 16 -6.571 3.029 -22.072 1.00 20.24 H new ATOM 0 HD12 LEU A 16 -6.254 3.821 -23.634 1.00 20.24 H new ATOM 0 HD13 LEU A 16 -6.696 2.098 -23.583 1.00 20.24 H new ATOM 0 HD21 LEU A 16 -4.951 1.419 -21.135 1.00 52.43 H new ATOM 0 HD22 LEU A 16 -5.013 0.425 -22.611 1.00 52.43 H new ATOM 0 HD23 LEU A 16 -3.452 1.037 -22.014 1.00 52.43 H new ATOM 196 N GLY A 17 -4.017 5.437 -23.933 1.00 3.04 N ATOM 197 CA GLY A 17 -4.682 6.723 -24.032 1.00 31.15 C ATOM 198 C GLY A 17 -3.819 7.772 -24.703 1.00 4.41 C ATOM 199 O GLY A 17 -4.307 8.570 -25.502 1.00 14.12 O ATOM 0 H GLY A 17 -3.767 5.156 -22.985 1.00 3.04 H new ATOM 0 HA2 GLY A 17 -5.609 6.607 -24.593 1.00 31.15 H new ATOM 0 HA3 GLY A 17 -4.954 7.065 -23.034 1.00 31.15 H new ATOM 203 N GLY A 18 -2.530 7.773 -24.377 1.00 4.44 N ATOM 204 CA GLY A 18 -1.617 8.739 -24.961 1.00 72.44 C ATOM 205 C GLY A 18 -1.413 8.517 -26.447 1.00 23.11 C ATOM 206 O GLY A 18 -1.195 9.467 -27.199 1.00 64.12 O ATOM 0 H GLY A 18 -2.101 7.122 -23.719 1.00 4.44 H new ATOM 0 HA2 GLY A 18 -2.003 9.745 -24.796 1.00 72.44 H new ATOM 0 HA3 GLY A 18 -0.655 8.679 -24.452 1.00 72.44 H new ATOM 210 N TYR A 19 -1.481 7.260 -26.871 1.00 33.13 N ATOM 211 CA TYR A 19 -1.298 6.916 -28.276 1.00 22.13 C ATOM 212 C TYR A 19 -2.490 7.376 -29.109 1.00 61.13 C ATOM 213 O TYR A 19 -2.344 8.176 -30.032 1.00 41.45 O ATOM 214 CB TYR A 19 -1.104 5.407 -28.432 1.00 31.32 C ATOM 215 CG TYR A 19 -0.955 4.961 -29.869 1.00 34.31 C ATOM 216 CD1 TYR A 19 -0.654 5.873 -30.873 1.00 34.04 C ATOM 217 CD2 TYR A 19 -1.115 3.627 -30.223 1.00 32.53 C ATOM 218 CE1 TYR A 19 -0.519 5.470 -32.187 1.00 25.11 C ATOM 219 CE2 TYR A 19 -0.980 3.214 -31.534 1.00 43.22 C ATOM 220 CZ TYR A 19 -0.682 4.140 -32.513 1.00 22.43 C ATOM 221 OH TYR A 19 -0.546 3.734 -33.821 1.00 21.15 O ATOM 0 H TYR A 19 -1.662 6.462 -26.262 1.00 33.13 H new ATOM 0 HA TYR A 19 -0.407 7.429 -28.636 1.00 22.13 H new ATOM 0 HB2 TYR A 19 -0.219 5.103 -27.872 1.00 31.32 H new ATOM 0 HB3 TYR A 19 -1.955 4.892 -27.987 1.00 31.32 H new ATOM 0 HD1 TYR A 19 -0.523 6.915 -30.621 1.00 34.04 H new ATOM 0 HD2 TYR A 19 -1.349 2.900 -29.459 1.00 32.53 H new ATOM 0 HE1 TYR A 19 -0.287 6.193 -32.955 1.00 25.11 H new ATOM 0 HE2 TYR A 19 -1.107 2.173 -31.791 1.00 43.22 H new ATOM 0 HH TYR A 19 -0.691 2.767 -33.880 1.00 21.15 H new ATOM 231 N MET A 20 -3.670 6.863 -28.776 1.00 1.45 N ATOM 232 CA MET A 20 -4.889 7.222 -29.491 1.00 44.45 C ATOM 233 C MET A 20 -5.050 8.737 -29.564 1.00 13.51 C ATOM 234 O MET A 20 -5.089 9.317 -30.650 1.00 60.44 O ATOM 235 CB MET A 20 -6.108 6.600 -28.810 1.00 34.34 C ATOM 236 CG MET A 20 -6.107 6.760 -27.298 1.00 32.41 C ATOM 237 SD MET A 20 -7.175 5.564 -26.472 1.00 64.11 S ATOM 238 CE MET A 20 -6.574 4.031 -27.177 1.00 33.31 C ATOM 0 H MET A 20 -3.808 6.197 -28.015 1.00 1.45 H new ATOM 0 HA MET A 20 -4.812 6.833 -30.506 1.00 44.45 H new ATOM 0 HB2 MET A 20 -7.012 7.055 -29.215 1.00 34.34 H new ATOM 0 HB3 MET A 20 -6.149 5.539 -29.055 1.00 34.34 H new ATOM 0 HG2 MET A 20 -5.089 6.650 -26.926 1.00 32.41 H new ATOM 0 HG3 MET A 20 -6.432 7.769 -27.043 1.00 32.41 H new ATOM 0 HE1 MET A 20 -6.488 3.279 -26.393 1.00 33.31 H new ATOM 0 HE2 MET A 20 -7.272 3.683 -27.938 1.00 33.31 H new ATOM 0 HE3 MET A 20 -5.596 4.197 -27.630 1.00 33.31 H new ATOM 248 N LEU A 21 -5.145 9.374 -28.402 1.00 4.12 N ATOM 249 CA LEU A 21 -5.302 10.823 -28.334 1.00 34.34 C ATOM 250 C LEU A 21 -4.102 11.531 -28.953 1.00 51.03 C ATOM 251 O LEU A 21 -4.211 12.662 -29.425 1.00 73.24 O ATOM 252 CB LEU A 21 -5.478 11.269 -26.881 1.00 31.51 C ATOM 253 CG LEU A 21 -6.756 12.048 -26.568 1.00 22.12 C ATOM 254 CD1 LEU A 21 -7.857 11.105 -26.107 1.00 4.20 C ATOM 255 CD2 LEU A 21 -6.487 13.112 -25.514 1.00 3.10 C ATOM 0 H LEU A 21 -5.116 8.910 -27.494 1.00 4.12 H new ATOM 0 HA LEU A 21 -6.192 11.094 -28.902 1.00 34.34 H new ATOM 0 HB2 LEU A 21 -5.450 10.384 -26.245 1.00 31.51 H new ATOM 0 HB3 LEU A 21 -4.623 11.887 -26.605 1.00 31.51 H new ATOM 0 HG LEU A 21 -7.089 12.544 -27.480 1.00 22.12 H new ATOM 0 HD11 LEU A 21 -8.759 11.677 -25.889 1.00 4.20 H new ATOM 0 HD12 LEU A 21 -8.068 10.381 -26.893 1.00 4.20 H new ATOM 0 HD13 LEU A 21 -7.534 10.580 -25.208 1.00 4.20 H new ATOM 0 HD21 LEU A 21 -7.407 13.657 -25.304 1.00 3.10 H new ATOM 0 HD22 LEU A 21 -6.130 12.637 -24.600 1.00 3.10 H new ATOM 0 HD23 LEU A 21 -5.731 13.806 -25.882 1.00 3.10 H new ATOM 267 N GLY A 22 -2.956 10.856 -28.950 1.00 13.21 N ATOM 268 CA GLY A 22 -1.752 11.436 -29.516 1.00 74.21 C ATOM 269 C GLY A 22 -1.791 11.487 -31.031 1.00 4.24 C ATOM 270 O GLY A 22 -1.586 12.544 -31.628 1.00 23.11 O ATOM 0 H GLY A 22 -2.840 9.918 -28.566 1.00 13.21 H new ATOM 0 HA2 GLY A 22 -1.619 12.445 -29.125 1.00 74.21 H new ATOM 0 HA3 GLY A 22 -0.887 10.854 -29.197 1.00 74.21 H new ATOM 274 N SER A 23 -2.052 10.343 -31.654 1.00 31.44 N ATOM 275 CA SER A 23 -2.111 10.260 -33.108 1.00 42.23 C ATOM 276 C SER A 23 -3.397 10.889 -33.637 1.00 4.04 C ATOM 277 O SER A 23 -3.437 11.398 -34.756 1.00 71.34 O ATOM 278 CB SER A 23 -2.019 8.802 -33.562 1.00 31.12 C ATOM 279 OG SER A 23 -3.062 8.483 -34.467 1.00 22.21 O ATOM 0 H SER A 23 -2.226 9.460 -31.174 1.00 31.44 H new ATOM 0 HA SER A 23 -1.263 10.813 -33.513 1.00 42.23 H new ATOM 0 HB2 SER A 23 -1.054 8.626 -34.038 1.00 31.12 H new ATOM 0 HB3 SER A 23 -2.072 8.144 -32.695 1.00 31.12 H new ATOM 0 HG SER A 23 -2.980 7.546 -34.744 1.00 22.21 H new ATOM 285 N ALA A 24 -4.445 10.850 -32.821 1.00 74.33 N ATOM 286 CA ALA A 24 -5.732 11.417 -33.204 1.00 73.23 C ATOM 287 C ALA A 24 -5.640 12.931 -33.363 1.00 21.34 C ATOM 288 O ALA A 24 -6.159 13.496 -34.325 1.00 3.35 O ATOM 289 CB ALA A 24 -6.795 11.056 -32.177 1.00 60.40 C ATOM 0 H ALA A 24 -4.428 10.432 -31.891 1.00 74.33 H new ATOM 0 HA ALA A 24 -6.015 10.993 -34.168 1.00 73.23 H new ATOM 0 HB1 ALA A 24 -7.751 11.486 -32.476 1.00 60.40 H new ATOM 0 HB2 ALA A 24 -6.888 9.972 -32.116 1.00 60.40 H new ATOM 0 HB3 ALA A 24 -6.508 11.451 -31.202 1.00 60.40 H new ATOM 295 N MET A 25 -4.977 13.581 -32.412 1.00 22.00 N ATOM 296 CA MET A 25 -4.817 15.030 -32.447 1.00 45.12 C ATOM 297 C MET A 25 -3.709 15.431 -33.416 1.00 40.14 C ATOM 298 O MET A 25 -3.721 16.533 -33.966 1.00 30.50 O ATOM 299 CB MET A 25 -4.504 15.564 -31.048 1.00 50.21 C ATOM 300 CG MET A 25 -5.607 16.435 -30.470 1.00 14.24 C ATOM 301 SD MET A 25 -5.722 16.311 -28.675 1.00 24.55 S ATOM 302 CE MET A 25 -7.397 16.882 -28.401 1.00 71.24 C ATOM 0 H MET A 25 -4.542 13.128 -31.608 1.00 22.00 H new ATOM 0 HA MET A 25 -5.754 15.466 -32.793 1.00 45.12 H new ATOM 0 HB2 MET A 25 -4.328 14.723 -30.378 1.00 50.21 H new ATOM 0 HB3 MET A 25 -3.580 16.140 -31.086 1.00 50.21 H new ATOM 0 HG2 MET A 25 -5.427 17.474 -30.748 1.00 14.24 H new ATOM 0 HG3 MET A 25 -6.561 16.147 -30.912 1.00 14.24 H new ATOM 0 HE1 MET A 25 -7.618 16.863 -27.334 1.00 71.24 H new ATOM 0 HE2 MET A 25 -7.500 17.901 -28.774 1.00 71.24 H new ATOM 0 HE3 MET A 25 -8.094 16.231 -28.928 1.00 71.24 H new ATOM 312 N SER A 26 -2.753 14.531 -33.621 1.00 60.41 N ATOM 313 CA SER A 26 -1.636 14.793 -34.521 1.00 21.21 C ATOM 314 C SER A 26 -2.089 14.746 -35.977 1.00 63.21 C ATOM 315 O SER A 26 -1.559 15.462 -36.827 1.00 24.22 O ATOM 316 CB SER A 26 -0.517 13.775 -34.290 1.00 34.13 C ATOM 317 OG SER A 26 0.355 14.202 -33.258 1.00 63.31 O ATOM 0 H SER A 26 -2.729 13.614 -33.176 1.00 60.41 H new ATOM 0 HA SER A 26 -1.257 15.793 -34.308 1.00 21.21 H new ATOM 0 HB2 SER A 26 -0.948 12.808 -34.029 1.00 34.13 H new ATOM 0 HB3 SER A 26 0.047 13.634 -35.212 1.00 34.13 H new ATOM 0 HG SER A 26 0.042 13.849 -32.399 1.00 63.31 H new ATOM 323 N ARG A 27 -3.073 13.897 -36.257 1.00 44.41 N ATOM 324 CA ARG A 27 -3.597 13.755 -37.610 1.00 22.00 C ATOM 325 C ARG A 27 -4.908 14.518 -37.768 1.00 15.41 C ATOM 326 O ARG A 27 -5.411 15.112 -36.814 1.00 1.42 O ATOM 327 CB ARG A 27 -3.811 12.278 -37.944 1.00 62.50 C ATOM 328 CG ARG A 27 -2.560 11.582 -38.456 1.00 74.51 C ATOM 329 CD ARG A 27 -1.748 10.986 -37.317 1.00 32.02 C ATOM 330 NE ARG A 27 -0.606 10.216 -37.803 1.00 12.22 N ATOM 331 CZ ARG A 27 0.508 10.769 -38.269 1.00 51.23 C ATOM 332 NH1 ARG A 27 0.629 12.089 -38.312 1.00 62.23 N ATOM 333 NH2 ARG A 27 1.504 10.002 -38.694 1.00 33.25 N ATOM 0 H ARG A 27 -3.523 13.298 -35.565 1.00 44.41 H new ATOM 0 HA ARG A 27 -2.867 14.175 -38.302 1.00 22.00 H new ATOM 0 HB2 ARG A 27 -4.166 11.760 -37.053 1.00 62.50 H new ATOM 0 HB3 ARG A 27 -4.596 12.194 -38.695 1.00 62.50 H new ATOM 0 HG2 ARG A 27 -2.841 10.794 -39.155 1.00 74.51 H new ATOM 0 HG3 ARG A 27 -1.946 12.294 -39.008 1.00 74.51 H new ATOM 0 HD2 ARG A 27 -1.395 11.786 -36.666 1.00 32.02 H new ATOM 0 HD3 ARG A 27 -2.388 10.343 -36.713 1.00 32.02 H new ATOM 0 HE ARG A 27 -0.667 9.198 -37.783 1.00 12.22 H new ATOM 0 HH11 ARG A 27 -0.135 12.682 -37.987 1.00 62.23 H new ATOM 0 HH12 ARG A 27 1.486 12.511 -38.670 1.00 62.23 H new ATOM 0 HH21 ARG A 27 1.415 8.986 -38.663 1.00 33.25 H new ATOM 0 HH22 ARG A 27 2.359 10.428 -39.052 1.00 33.25 H new TER 347 ARG A 27