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+ -151:sc= 0 (180deg=-0.0723) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.0913 X(o=-0.091,f=-0.091) USER MOD Single : A 3 MET CE :methyl -112:sc= -3.32! (180deg=-7.51!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 136:sc= -1.79 (180deg=-5.08!) 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= 0.0605 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.109 1.109 -1.078 1.00 2.13 N ATOM 2 CA LYS A 1 2.377 -0.138 -1.265 1.00 55.51 C ATOM 3 C LYS A 1 1.467 -0.056 -2.487 1.00 13.53 C ATOM 4 O LYS A 1 1.604 -0.836 -3.429 1.00 62.12 O ATOM 5 CB LYS A 1 1.548 -0.458 -0.019 1.00 74.23 C ATOM 6 CG LYS A 1 1.100 -1.908 0.057 1.00 3.31 C ATOM 7 CD LYS A 1 -0.254 -2.109 -0.602 1.00 41.21 C ATOM 8 CE LYS A 1 -1.375 -1.514 0.235 1.00 14.54 C ATOM 9 NZ LYS A 1 -1.915 -2.495 1.217 1.00 13.41 N ATOM 0 H1 LYS A 1 4.018 0.911 -0.614 1.00 2.13 H new ATOM 0 H2 LYS A 1 3.281 1.552 -2.003 1.00 2.13 H new ATOM 0 H3 LYS A 1 2.550 1.754 -0.484 1.00 2.13 H new ATOM 0 HA LYS A 1 3.102 -0.936 -1.426 1.00 55.51 H new ATOM 0 HB2 LYS A 1 2.135 -0.221 0.868 1.00 74.23 H new ATOM 0 HB3 LYS A 1 0.669 0.187 -0.002 1.00 74.23 H new ATOM 0 HG2 LYS A 1 1.840 -2.544 -0.429 1.00 3.31 H new ATOM 0 HG3 LYS A 1 1.048 -2.219 1.100 1.00 3.31 H new ATOM 0 HD2 LYS A 1 -0.251 -1.647 -1.589 1.00 41.21 H new ATOM 0 HD3 LYS A 1 -0.434 -3.174 -0.749 1.00 41.21 H new ATOM 0 HE2 LYS A 1 -1.006 -0.636 0.765 1.00 14.54 H new ATOM 0 HE3 LYS A 1 -2.178 -1.177 -0.420 1.00 14.54 H new ATOM 0 HZ1 LYS A 1 -2.677 -2.051 1.768 1.00 13.41 H new ATOM 0 HZ2 LYS A 1 -2.291 -3.322 0.711 1.00 13.41 H new ATOM 0 HZ3 LYS A 1 -1.155 -2.798 1.859 1.00 13.41 H new ATOM 23 N HIS A 2 0.538 0.895 -2.465 1.00 0.34 N ATOM 24 CA HIS A 2 -0.393 1.080 -3.572 1.00 12.31 C ATOM 25 C HIS A 2 0.305 1.720 -4.768 1.00 3.10 C ATOM 26 O HIS A 2 -0.316 1.970 -5.800 1.00 42.35 O ATOM 27 CB HIS A 2 -1.575 1.946 -3.133 1.00 45.22 C ATOM 28 CG HIS A 2 -2.741 1.888 -4.071 1.00 21.50 C ATOM 29 ND1 HIS A 2 -3.556 0.781 -4.191 1.00 4.45 N ATOM 30 CD2 HIS A 2 -3.229 2.808 -4.936 1.00 21.54 C ATOM 31 CE1 HIS A 2 -4.493 1.023 -5.089 1.00 71.14 C ATOM 32 NE2 HIS A 2 -4.317 2.246 -5.556 1.00 75.13 N ATOM 0 H HIS A 2 0.410 1.549 -1.693 1.00 0.34 H new ATOM 0 HA HIS A 2 -0.762 0.099 -3.871 1.00 12.31 H new ATOM 0 HB2 HIS A 2 -1.900 1.628 -2.142 1.00 45.22 H new ATOM 0 HB3 HIS A 2 -1.243 2.980 -3.042 1.00 45.22 H new ATOM 0 HD2 HIS A 2 -2.836 3.799 -5.106 1.00 21.54 H new ATOM 0 HE1 HIS A 2 -5.271 0.338 -5.391 1.00 71.14 H new ATOM 0 HE2 HIS A 2 -4.896 2.699 -6.263 1.00 75.13 H new ATOM 40 N MET A 3 1.600 1.983 -4.620 1.00 74.23 N ATOM 41 CA MET A 3 2.382 2.593 -5.689 1.00 10.20 C ATOM 42 C MET A 3 2.490 1.655 -6.887 1.00 42.42 C ATOM 43 O MET A 3 2.563 2.102 -8.032 1.00 31.33 O ATOM 44 CB MET A 3 3.779 2.957 -5.183 1.00 63.14 C ATOM 45 CG MET A 3 4.459 1.835 -4.416 1.00 20.32 C ATOM 46 SD MET A 3 5.890 1.166 -5.285 1.00 61.03 S ATOM 47 CE MET A 3 5.413 -0.553 -5.450 1.00 43.45 C ATOM 0 H MET A 3 2.129 1.783 -3.771 1.00 74.23 H new ATOM 0 HA MET A 3 1.871 3.501 -6.007 1.00 10.20 H new ATOM 0 HB2 MET A 3 4.403 3.236 -6.032 1.00 63.14 H new ATOM 0 HB3 MET A 3 3.706 3.834 -4.540 1.00 63.14 H new ATOM 0 HG2 MET A 3 4.772 2.206 -3.440 1.00 20.32 H new ATOM 0 HG3 MET A 3 3.741 1.035 -4.238 1.00 20.32 H new ATOM 0 HE1 MET A 3 6.062 -1.172 -4.831 1.00 43.45 H new ATOM 0 HE2 MET A 3 4.379 -0.676 -5.128 1.00 43.45 H new ATOM 0 HE3 MET A 3 5.507 -0.858 -6.492 1.00 43.45 H new ATOM 57 N ALA A 4 2.501 0.354 -6.616 1.00 14.53 N ATOM 58 CA ALA A 4 2.598 -0.645 -7.672 1.00 22.52 C ATOM 59 C ALA A 4 1.302 -0.728 -8.472 1.00 5.45 C ATOM 60 O ALA A 4 1.323 -0.901 -9.689 1.00 41.33 O ATOM 61 CB ALA A 4 2.943 -2.005 -7.081 1.00 44.44 C ATOM 0 H ALA A 4 2.444 -0.032 -5.674 1.00 14.53 H new ATOM 0 HA ALA A 4 3.395 -0.342 -8.352 1.00 22.52 H new ATOM 0 HB1 ALA A 4 3.012 -2.742 -7.881 1.00 44.44 H new ATOM 0 HB2 ALA A 4 3.899 -1.944 -6.560 1.00 44.44 H new ATOM 0 HB3 ALA A 4 2.165 -2.304 -6.378 1.00 44.44 H new ATOM 67 N GLY A 5 0.175 -0.603 -7.778 1.00 0.13 N ATOM 68 CA GLY A 5 -1.115 -0.667 -8.440 1.00 44.21 C ATOM 69 C GLY A 5 -1.404 0.571 -9.266 1.00 70.21 C ATOM 70 O GLY A 5 -1.836 0.472 -10.414 1.00 71.11 O ATOM 0 H GLY A 5 0.132 -0.459 -6.769 1.00 0.13 H new ATOM 0 HA2 GLY A 5 -1.146 -1.546 -9.084 1.00 44.21 H new ATOM 0 HA3 GLY A 5 -1.898 -0.792 -7.692 1.00 44.21 H new ATOM 74 N ALA A 6 -1.167 1.740 -8.680 1.00 70.03 N ATOM 75 CA ALA A 6 -1.405 3.002 -9.370 1.00 23.01 C ATOM 76 C ALA A 6 -0.433 3.185 -10.531 1.00 73.41 C ATOM 77 O ALA A 6 -0.796 3.720 -11.578 1.00 74.31 O ATOM 78 CB ALA A 6 -1.291 4.165 -8.396 1.00 4.31 C ATOM 0 H ALA A 6 -0.811 1.839 -7.729 1.00 70.03 H new ATOM 0 HA ALA A 6 -2.416 2.980 -9.777 1.00 23.01 H new ATOM 0 HB1 ALA A 6 -1.471 5.101 -8.924 1.00 4.31 H new ATOM 0 HB2 ALA A 6 -2.029 4.049 -7.602 1.00 4.31 H new ATOM 0 HB3 ALA A 6 -0.291 4.180 -7.962 1.00 4.31 H new ATOM 84 N ALA A 7 0.803 2.737 -10.338 1.00 41.01 N ATOM 85 CA ALA A 7 1.826 2.850 -11.370 1.00 43.11 C ATOM 86 C ALA A 7 1.546 1.898 -12.528 1.00 11.12 C ATOM 87 O ALA A 7 1.715 2.256 -13.693 1.00 11.00 O ATOM 88 CB ALA A 7 3.202 2.577 -10.781 1.00 44.21 C ATOM 0 H ALA A 7 1.120 2.292 -9.476 1.00 41.01 H new ATOM 0 HA ALA A 7 1.804 3.868 -11.758 1.00 43.11 H new ATOM 0 HB1 ALA A 7 3.956 2.665 -11.563 1.00 44.21 H new ATOM 0 HB2 ALA A 7 3.410 3.300 -9.993 1.00 44.21 H new ATOM 0 HB3 ALA A 7 3.226 1.570 -10.365 1.00 44.21 H new ATOM 94 N ALA A 8 1.117 0.684 -12.199 1.00 23.22 N ATOM 95 CA ALA A 8 0.812 -0.319 -13.212 1.00 24.14 C ATOM 96 C ALA A 8 -0.387 0.099 -14.055 1.00 50.51 C ATOM 97 O ALA A 8 -0.353 0.020 -15.283 1.00 5.04 O ATOM 98 CB ALA A 8 0.555 -1.668 -12.557 1.00 71.44 C ATOM 0 H ALA A 8 0.973 0.371 -11.239 1.00 23.22 H new ATOM 0 HA ALA A 8 1.674 -0.406 -13.873 1.00 24.14 H new ATOM 0 HB1 ALA A 8 0.328 -2.408 -13.325 1.00 71.44 H new ATOM 0 HB2 ALA A 8 1.441 -1.979 -12.004 1.00 71.44 H new ATOM 0 HB3 ALA A 8 -0.289 -1.585 -11.873 1.00 71.44 H new ATOM 104 N ALA A 9 -1.447 0.545 -13.388 1.00 60.33 N ATOM 105 CA ALA A 9 -2.657 0.977 -14.077 1.00 64.12 C ATOM 106 C ALA A 9 -2.420 2.277 -14.838 1.00 52.11 C ATOM 107 O ALA A 9 -2.949 2.473 -15.932 1.00 31.25 O ATOM 108 CB ALA A 9 -3.798 1.144 -13.085 1.00 60.21 C ATOM 0 H ALA A 9 -1.492 0.616 -12.372 1.00 60.33 H new ATOM 0 HA ALA A 9 -2.929 0.208 -14.800 1.00 64.12 H new ATOM 0 HB1 ALA A 9 -4.695 1.467 -13.613 1.00 60.21 H new ATOM 0 HB2 ALA A 9 -3.991 0.193 -12.589 1.00 60.21 H new ATOM 0 HB3 ALA A 9 -3.526 1.892 -12.341 1.00 60.21 H new ATOM 114 N GLY A 10 -1.622 3.164 -14.251 1.00 52.25 N ATOM 115 CA GLY A 10 -1.331 4.435 -14.889 1.00 2.25 C ATOM 116 C GLY A 10 -0.395 4.290 -16.072 1.00 25.53 C ATOM 117 O GLY A 10 -0.529 4.998 -17.069 1.00 4.33 O ATOM 0 H GLY A 10 -1.172 3.025 -13.346 1.00 52.25 H new ATOM 0 HA2 GLY A 10 -2.263 4.893 -15.221 1.00 2.25 H new ATOM 0 HA3 GLY A 10 -0.886 5.111 -14.159 1.00 2.25 H new ATOM 121 N ALA A 11 0.558 3.369 -15.961 1.00 74.11 N ATOM 122 CA ALA A 11 1.520 3.133 -17.030 1.00 74.43 C ATOM 123 C ALA A 11 0.851 2.480 -18.236 1.00 3.22 C ATOM 124 O ALA A 11 1.106 2.858 -19.379 1.00 63.35 O ATOM 125 CB ALA A 11 2.666 2.267 -16.527 1.00 53.43 C ATOM 0 H ALA A 11 0.684 2.775 -15.142 1.00 74.11 H new ATOM 0 HA ALA A 11 1.919 4.097 -17.346 1.00 74.43 H new ATOM 0 HB1 ALA A 11 3.377 2.099 -17.336 1.00 53.43 H new ATOM 0 HB2 ALA A 11 3.168 2.772 -15.702 1.00 53.43 H new ATOM 0 HB3 ALA A 11 2.275 1.310 -16.183 1.00 53.43 H new ATOM 131 N VAL A 12 -0.005 1.498 -17.972 1.00 50.25 N ATOM 132 CA VAL A 12 -0.710 0.793 -19.036 1.00 55.31 C ATOM 133 C VAL A 12 -1.671 1.723 -19.769 1.00 45.51 C ATOM 134 O VAL A 12 -1.615 1.853 -20.992 1.00 63.51 O ATOM 135 CB VAL A 12 -1.499 -0.410 -18.485 1.00 42.22 C ATOM 136 CG1 VAL A 12 -0.553 -1.536 -18.097 1.00 42.14 C ATOM 137 CG2 VAL A 12 -2.354 0.012 -17.300 1.00 24.34 C ATOM 0 H VAL A 12 -0.227 1.173 -17.031 1.00 50.25 H new ATOM 0 HA VAL A 12 0.047 0.434 -19.733 1.00 55.31 H new ATOM 0 HB VAL A 12 -2.161 -0.778 -19.268 1.00 42.22 H new ATOM 0 HG11 VAL A 12 -1.128 -2.377 -17.710 1.00 42.14 H new ATOM 0 HG12 VAL A 12 0.012 -1.855 -18.973 1.00 42.14 H new ATOM 0 HG13 VAL A 12 0.136 -1.184 -17.330 1.00 42.14 H new ATOM 0 HG21 VAL A 12 -2.905 -0.850 -16.923 1.00 24.34 H new ATOM 0 HG22 VAL A 12 -1.713 0.406 -16.511 1.00 24.34 H new ATOM 0 HG23 VAL A 12 -3.058 0.782 -17.615 1.00 24.34 H new ATOM 147 N VAL A 13 -2.552 2.371 -19.013 1.00 65.01 N ATOM 148 CA VAL A 13 -3.524 3.291 -19.590 1.00 41.43 C ATOM 149 C VAL A 13 -2.831 4.457 -20.287 1.00 61.23 C ATOM 150 O VAL A 13 -3.253 4.894 -21.357 1.00 13.12 O ATOM 151 CB VAL A 13 -4.479 3.845 -18.516 1.00 73.43 C ATOM 152 CG1 VAL A 13 -5.508 4.773 -19.144 1.00 33.33 C ATOM 153 CG2 VAL A 13 -5.160 2.706 -17.772 1.00 30.11 C ATOM 0 H VAL A 13 -2.612 2.275 -17.999 1.00 65.01 H new ATOM 0 HA VAL A 13 -4.100 2.724 -20.321 1.00 41.43 H new ATOM 0 HB VAL A 13 -3.896 4.421 -17.798 1.00 73.43 H new ATOM 0 HG11 VAL A 13 -6.174 5.155 -18.370 1.00 33.33 H new ATOM 0 HG12 VAL A 13 -4.999 5.606 -19.628 1.00 33.33 H new ATOM 0 HG13 VAL A 13 -6.089 4.224 -19.884 1.00 33.33 H new ATOM 0 HG21 VAL A 13 -5.831 3.115 -17.017 1.00 30.11 H new ATOM 0 HG22 VAL A 13 -5.731 2.101 -18.476 1.00 30.11 H new ATOM 0 HG23 VAL A 13 -4.406 2.085 -17.289 1.00 30.11 H new ATOM 163 N GLY A 14 -1.762 4.956 -19.673 1.00 54.11 N ATOM 164 CA GLY A 14 -1.027 6.067 -20.249 1.00 70.43 C ATOM 165 C GLY A 14 -0.379 5.709 -21.572 1.00 61.20 C ATOM 166 O GLY A 14 -0.242 6.556 -22.453 1.00 44.13 O ATOM 0 H GLY A 14 -1.392 4.611 -18.787 1.00 54.11 H new ATOM 0 HA2 GLY A 14 -1.703 6.909 -20.395 1.00 70.43 H new ATOM 0 HA3 GLY A 14 -0.259 6.393 -19.548 1.00 70.43 H new ATOM 170 N GLY A 15 0.023 4.449 -21.711 1.00 73.11 N ATOM 171 CA GLY A 15 0.657 4.004 -22.938 1.00 71.41 C ATOM 172 C GLY A 15 -0.319 3.911 -24.095 1.00 4.54 C ATOM 173 O GLY A 15 -0.062 4.440 -25.177 1.00 43.30 O ATOM 0 H GLY A 15 -0.079 3.729 -20.996 1.00 73.11 H new ATOM 0 HA2 GLY A 15 1.460 4.693 -23.199 1.00 71.41 H new ATOM 0 HA3 GLY A 15 1.115 3.029 -22.774 1.00 71.41 H new ATOM 177 N LEU A 16 -1.440 3.237 -23.868 1.00 14.11 N ATOM 178 CA LEU A 16 -2.458 3.076 -24.901 1.00 30.55 C ATOM 179 C LEU A 16 -3.185 4.391 -25.159 1.00 51.22 C ATOM 180 O LEU A 16 -3.462 4.745 -26.305 1.00 21.44 O ATOM 181 CB LEU A 16 -3.462 1.997 -24.490 1.00 71.25 C ATOM 182 CG LEU A 16 -4.130 2.185 -23.128 1.00 20.32 C ATOM 183 CD1 LEU A 16 -5.603 2.524 -23.297 1.00 44.34 C ATOM 184 CD2 LEU A 16 -3.964 0.935 -22.276 1.00 3.15 C ATOM 0 H LEU A 16 -1.668 2.793 -22.978 1.00 14.11 H new ATOM 0 HA LEU A 16 -1.961 2.771 -25.822 1.00 30.55 H new ATOM 0 HB2 LEU A 16 -4.241 1.946 -25.250 1.00 71.25 H new ATOM 0 HB3 LEU A 16 -2.951 1.034 -24.492 1.00 71.25 H new ATOM 0 HG LEU A 16 -3.643 3.016 -22.618 1.00 20.32 H new ATOM 0 HD11 LEU A 16 -6.061 2.654 -22.317 1.00 44.34 H new ATOM 0 HD12 LEU A 16 -5.701 3.447 -23.869 1.00 44.34 H new ATOM 0 HD13 LEU A 16 -6.104 1.714 -23.827 1.00 44.34 H new ATOM 0 HD21 LEU A 16 -4.446 1.087 -21.310 1.00 3.15 H new ATOM 0 HD22 LEU A 16 -4.424 0.086 -22.782 1.00 3.15 H new ATOM 0 HD23 LEU A 16 -2.903 0.736 -22.125 1.00 3.15 H new ATOM 196 N GLY A 17 -3.490 5.114 -24.086 1.00 0.14 N ATOM 197 CA GLY A 17 -4.180 6.384 -24.218 1.00 31.12 C ATOM 198 C GLY A 17 -3.314 7.450 -24.859 1.00 13.32 C ATOM 199 O GLY A 17 -3.788 8.233 -25.681 1.00 13.43 O ATOM 0 H GLY A 17 -3.272 4.843 -23.127 1.00 0.14 H new ATOM 0 HA2 GLY A 17 -5.081 6.244 -24.816 1.00 31.12 H new ATOM 0 HA3 GLY A 17 -4.500 6.724 -23.233 1.00 31.12 H new ATOM 203 N GLY A 18 -2.040 7.482 -24.481 1.00 1.34 N ATOM 204 CA GLY A 18 -1.127 8.466 -25.033 1.00 22.14 C ATOM 205 C GLY A 18 -0.857 8.243 -26.508 1.00 10.15 C ATOM 206 O GLY A 18 -0.631 9.195 -27.255 1.00 64.10 O ATOM 0 H GLY A 18 -1.624 6.844 -23.802 1.00 1.34 H new ATOM 0 HA2 GLY A 18 -1.543 9.463 -24.890 1.00 22.14 H new ATOM 0 HA3 GLY A 18 -0.185 8.431 -24.485 1.00 22.14 H new ATOM 210 N TYR A 19 -0.879 6.983 -26.927 1.00 54.15 N ATOM 211 CA TYR A 19 -0.631 6.638 -28.322 1.00 72.12 C ATOM 212 C TYR A 19 -1.799 7.067 -29.206 1.00 23.33 C ATOM 213 O TYR A 19 -1.634 7.867 -30.126 1.00 64.42 O ATOM 214 CB TYR A 19 -0.397 5.133 -28.463 1.00 24.11 C ATOM 215 CG TYR A 19 -0.179 4.685 -29.890 1.00 60.15 C ATOM 216 CD1 TYR A 19 0.142 5.601 -30.885 1.00 72.52 C ATOM 217 CD2 TYR A 19 -0.295 3.347 -30.245 1.00 31.41 C ATOM 218 CE1 TYR A 19 0.341 5.196 -32.191 1.00 51.01 C ATOM 219 CE2 TYR A 19 -0.096 2.933 -31.548 1.00 33.12 C ATOM 220 CZ TYR A 19 0.221 3.861 -32.517 1.00 42.23 C ATOM 221 OH TYR A 19 0.419 3.453 -33.817 1.00 15.34 O ATOM 0 H TYR A 19 -1.066 6.184 -26.321 1.00 54.15 H new ATOM 0 HA TYR A 19 0.262 7.171 -28.648 1.00 72.12 H new ATOM 0 HB2 TYR A 19 0.470 4.851 -27.866 1.00 24.11 H new ATOM 0 HB3 TYR A 19 -1.254 4.600 -28.051 1.00 24.11 H new ATOM 0 HD1 TYR A 19 0.237 6.647 -30.633 1.00 72.52 H new ATOM 0 HD2 TYR A 19 -0.545 2.617 -29.489 1.00 31.41 H new ATOM 0 HE1 TYR A 19 0.589 5.921 -32.952 1.00 51.01 H new ATOM 0 HE2 TYR A 19 -0.188 1.888 -31.806 1.00 33.12 H new ATOM 0 HH TYR A 19 0.298 2.482 -33.877 1.00 15.34 H new ATOM 231 N MET A 20 -2.979 6.529 -28.917 1.00 71.54 N ATOM 232 CA MET A 20 -4.176 6.856 -29.684 1.00 3.31 C ATOM 233 C MET A 20 -4.369 8.367 -29.770 1.00 72.13 C ATOM 234 O MET A 20 -4.377 8.941 -30.860 1.00 71.32 O ATOM 235 CB MET A 20 -5.407 6.208 -29.049 1.00 55.01 C ATOM 236 CG MET A 20 -5.472 6.374 -27.539 1.00 45.05 C ATOM 237 SD MET A 20 -6.544 5.157 -26.752 1.00 10.32 S ATOM 238 CE MET A 20 -5.880 3.635 -27.424 1.00 14.50 C ATOM 0 H MET A 20 -3.132 5.865 -28.158 1.00 71.54 H new ATOM 0 HA MET A 20 -4.049 6.465 -30.694 1.00 3.31 H new ATOM 0 HB2 MET A 20 -6.304 6.640 -29.493 1.00 55.01 H new ATOM 0 HB3 MET A 20 -5.413 5.145 -29.290 1.00 55.01 H new ATOM 0 HG2 MET A 20 -4.467 6.290 -27.125 1.00 45.05 H new ATOM 0 HG3 MET A 20 -5.831 7.376 -27.303 1.00 45.05 H new ATOM 0 HE1 MET A 20 -5.792 2.894 -26.629 1.00 14.50 H new ATOM 0 HE2 MET A 20 -6.547 3.258 -28.199 1.00 14.50 H new ATOM 0 HE3 MET A 20 -4.896 3.825 -27.853 1.00 14.50 H new ATOM 248 N LEU A 21 -4.525 9.006 -28.616 1.00 72.40 N ATOM 249 CA LEU A 21 -4.719 10.451 -28.561 1.00 70.53 C ATOM 250 C LEU A 21 -3.511 11.184 -29.135 1.00 52.14 C ATOM 251 O LEU A 21 -3.627 12.310 -29.617 1.00 53.21 O ATOM 252 CB LEU A 21 -4.964 10.898 -27.119 1.00 64.20 C ATOM 253 CG LEU A 21 -6.269 11.651 -26.862 1.00 73.21 C ATOM 254 CD1 LEU A 21 -7.410 10.674 -26.622 1.00 54.44 C ATOM 255 CD2 LEU A 21 -6.116 12.596 -25.679 1.00 71.31 C ATOM 0 H LEU A 21 -4.521 8.546 -27.705 1.00 72.40 H new ATOM 0 HA LEU A 21 -5.592 10.699 -29.165 1.00 70.53 H new ATOM 0 HB2 LEU A 21 -4.944 10.016 -26.478 1.00 64.20 H new ATOM 0 HB3 LEU A 21 -4.134 11.534 -26.811 1.00 64.20 H new ATOM 0 HG LEU A 21 -6.504 12.243 -27.746 1.00 73.21 H new ATOM 0 HD11 LEU A 21 -8.331 11.228 -26.441 1.00 54.44 H new ATOM 0 HD12 LEU A 21 -7.535 10.038 -27.499 1.00 54.44 H new ATOM 0 HD13 LEU A 21 -7.182 10.055 -25.754 1.00 54.44 H new ATOM 0 HD21 LEU A 21 -7.055 13.123 -25.511 1.00 71.31 H new ATOM 0 HD22 LEU A 21 -5.856 12.024 -24.788 1.00 71.31 H new ATOM 0 HD23 LEU A 21 -5.327 13.318 -25.890 1.00 71.31 H new ATOM 267 N GLY A 22 -2.351 10.536 -29.082 1.00 53.13 N ATOM 268 CA GLY A 22 -1.139 11.141 -29.602 1.00 51.33 C ATOM 269 C GLY A 22 -1.117 11.186 -31.117 1.00 70.33 C ATOM 270 O GLY A 22 -0.913 12.244 -31.711 1.00 45.41 O ATOM 0 H GLY A 22 -2.229 9.603 -28.688 1.00 53.13 H new ATOM 0 HA2 GLY A 22 -1.045 12.154 -29.210 1.00 51.33 H new ATOM 0 HA3 GLY A 22 -0.275 10.580 -29.246 1.00 51.33 H new ATOM 274 N SER A 23 -1.327 10.033 -31.745 1.00 24.23 N ATOM 275 CA SER A 23 -1.324 9.943 -33.200 1.00 54.22 C ATOM 276 C SER A 23 -2.602 10.540 -33.783 1.00 62.11 C ATOM 277 O SER A 23 -2.609 11.043 -34.906 1.00 63.12 O ATOM 278 CB SER A 23 -1.181 8.486 -33.642 1.00 61.43 C ATOM 279 OG SER A 23 -2.178 8.139 -34.587 1.00 73.22 O ATOM 0 H SER A 23 -1.501 9.148 -31.268 1.00 24.23 H new ATOM 0 HA SER A 23 -0.473 10.513 -33.573 1.00 54.22 H new ATOM 0 HB2 SER A 23 -0.194 8.330 -34.077 1.00 61.43 H new ATOM 0 HB3 SER A 23 -1.254 7.831 -32.774 1.00 61.43 H new ATOM 0 HG SER A 23 -2.063 7.203 -34.855 1.00 73.22 H new ATOM 285 N ALA A 24 -3.682 10.480 -33.011 1.00 24.53 N ATOM 286 CA ALA A 24 -4.965 11.015 -33.448 1.00 43.13 C ATOM 287 C ALA A 24 -4.901 12.530 -33.610 1.00 41.02 C ATOM 288 O ALA A 24 -5.393 13.080 -34.595 1.00 71.51 O ATOM 289 CB ALA A 24 -6.060 10.633 -32.463 1.00 44.31 C ATOM 0 H ALA A 24 -3.694 10.066 -32.079 1.00 24.53 H new ATOM 0 HA ALA A 24 -5.199 10.581 -34.420 1.00 43.13 H new ATOM 0 HB1 ALA A 24 -7.013 11.040 -32.802 1.00 44.31 H new ATOM 0 HB2 ALA A 24 -6.130 9.547 -32.400 1.00 44.31 H new ATOM 0 HB3 ALA A 24 -5.822 11.038 -31.480 1.00 44.31 H new ATOM 295 N MET A 25 -4.292 13.199 -32.637 1.00 11.33 N ATOM 296 CA MET A 25 -4.164 14.652 -32.673 1.00 20.44 C ATOM 297 C MET A 25 -3.028 15.074 -33.598 1.00 45.41 C ATOM 298 O MET A 25 -3.043 16.173 -34.153 1.00 44.01 O ATOM 299 CB MET A 25 -3.921 15.198 -31.265 1.00 1.44 C ATOM 300 CG MET A 25 -5.066 16.047 -30.736 1.00 50.13 C ATOM 301 SD MET A 25 -4.651 16.896 -29.200 1.00 64.45 S ATOM 302 CE MET A 25 -5.755 16.077 -28.052 1.00 65.40 C ATOM 0 H MET A 25 -3.879 12.759 -31.814 1.00 11.33 H new ATOM 0 HA MET A 25 -5.096 15.065 -33.059 1.00 20.44 H new ATOM 0 HB2 MET A 25 -3.754 14.363 -30.584 1.00 1.44 H new ATOM 0 HB3 MET A 25 -3.009 15.794 -31.268 1.00 1.44 H new ATOM 0 HG2 MET A 25 -5.345 16.784 -31.490 1.00 50.13 H new ATOM 0 HG3 MET A 25 -5.937 15.413 -30.572 1.00 50.13 H new ATOM 0 HE1 MET A 25 -5.617 16.494 -27.054 1.00 65.40 H new ATOM 0 HE2 MET A 25 -6.787 16.228 -28.369 1.00 65.40 H new ATOM 0 HE3 MET A 25 -5.534 15.010 -28.033 1.00 65.40 H new ATOM 312 N SER A 26 -2.043 14.196 -33.759 1.00 75.54 N ATOM 313 CA SER A 26 -0.897 14.480 -34.615 1.00 31.04 C ATOM 314 C SER A 26 -1.289 14.417 -36.088 1.00 32.44 C ATOM 315 O SER A 26 -0.742 15.141 -36.919 1.00 2.43 O ATOM 316 CB SER A 26 0.234 13.489 -34.333 1.00 42.22 C ATOM 317 OG SER A 26 1.070 13.953 -33.287 1.00 35.24 O ATOM 0 H SER A 26 -2.016 13.282 -33.308 1.00 75.54 H new ATOM 0 HA SER A 26 -0.550 15.489 -34.393 1.00 31.04 H new ATOM 0 HB2 SER A 26 -0.186 12.520 -34.064 1.00 42.22 H new ATOM 0 HB3 SER A 26 0.825 13.340 -35.237 1.00 42.22 H new ATOM 0 HG SER A 26 0.736 13.619 -32.428 1.00 35.24 H new ATOM 323 N ARG A 27 -2.241 13.544 -36.403 1.00 40.31 N ATOM 324 CA ARG A 27 -2.706 13.384 -37.775 1.00 54.44 C ATOM 325 C ARG A 27 -1.546 13.045 -38.707 1.00 13.41 C ATOM 326 O ARG A 27 -1.577 13.368 -39.895 1.00 24.14 O ATOM 327 CB ARG A 27 -3.402 14.661 -38.253 1.00 25.23 C ATOM 328 CG ARG A 27 -4.448 15.184 -37.282 1.00 61.23 C ATOM 329 CD ARG A 27 -5.665 14.274 -37.232 1.00 31.43 C ATOM 330 NE ARG A 27 -6.469 14.366 -38.447 1.00 41.54 N ATOM 331 CZ ARG A 27 -7.726 13.945 -38.531 1.00 41.14 C ATOM 332 NH1 ARG A 27 -8.319 13.405 -37.476 1.00 14.11 N ATOM 333 NH2 ARG A 27 -8.392 14.064 -39.673 1.00 21.12 N ATOM 0 H ARG A 27 -2.705 12.937 -35.727 1.00 40.31 H new ATOM 0 HA ARG A 27 -3.419 12.560 -37.796 1.00 54.44 H new ATOM 0 HB2 ARG A 27 -2.651 15.434 -38.417 1.00 25.23 H new ATOM 0 HB3 ARG A 27 -3.876 14.468 -39.215 1.00 25.23 H new ATOM 0 HG2 ARG A 27 -4.013 15.267 -36.286 1.00 61.23 H new ATOM 0 HG3 ARG A 27 -4.754 16.187 -37.580 1.00 61.23 H new ATOM 0 HD2 ARG A 27 -5.341 13.243 -37.089 1.00 31.43 H new ATOM 0 HD3 ARG A 27 -6.279 14.537 -36.371 1.00 31.43 H new ATOM 0 HE ARG A 27 -6.042 14.776 -39.277 1.00 41.54 H new ATOM 0 HH11 ARG A 27 -7.810 13.312 -36.597 1.00 14.11 H new ATOM 0 HH12 ARG A 27 -9.284 13.082 -37.543 1.00 14.11 H new ATOM 0 HH21 ARG A 27 -7.939 14.479 -40.487 1.00 21.12 H new ATOM 0 HH22 ARG A 27 -9.357 13.740 -39.737 1.00 21.12 H new TER 347 ARG A 27