USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 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+ -175:sc= -0.319 (180deg=-0.404) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.0781 X(o=-0.078,f=-0.33) USER MOD Single : A 3 MET CE :methyl -113:sc= -3.3! (180deg=-7.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 136:sc= -1.77 (180deg=-5.08!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 173:sc= 0 (180deg=-0.0898) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.643 0.972 -0.756 1.00 53.42 N ATOM 2 CA LYS A 1 2.466 -0.337 -1.374 1.00 11.44 C ATOM 3 C LYS A 1 1.551 -0.245 -2.590 1.00 74.23 C ATOM 4 O LYS A 1 1.686 -1.016 -3.541 1.00 31.42 O ATOM 5 CB LYS A 1 1.888 -1.327 -0.360 1.00 74.24 C ATOM 6 CG LYS A 1 0.630 -0.827 0.330 1.00 63.14 C ATOM 7 CD LYS A 1 -0.203 -1.976 0.872 1.00 62.42 C ATOM 8 CE LYS A 1 -1.644 -1.554 1.114 1.00 21.30 C ATOM 9 NZ LYS A 1 -1.816 -0.905 2.443 1.00 21.32 N ATOM 0 H1 LYS A 1 3.335 0.900 0.017 1.00 53.42 H new ATOM 0 H2 LYS A 1 2.987 1.648 -1.467 1.00 53.42 H new ATOM 0 H3 LYS A 1 1.733 1.302 -0.376 1.00 53.42 H new ATOM 0 HA LYS A 1 3.443 -0.692 -1.703 1.00 11.44 H new ATOM 0 HB2 LYS A 1 1.665 -2.265 -0.868 1.00 74.24 H new ATOM 0 HB3 LYS A 1 2.644 -1.544 0.394 1.00 74.24 H new ATOM 0 HG2 LYS A 1 0.903 -0.158 1.146 1.00 63.14 H new ATOM 0 HG3 LYS A 1 0.035 -0.245 -0.374 1.00 63.14 H new ATOM 0 HD2 LYS A 1 -0.180 -2.808 0.168 1.00 62.42 H new ATOM 0 HD3 LYS A 1 0.233 -2.335 1.804 1.00 62.42 H new ATOM 0 HE2 LYS A 1 -1.957 -0.865 0.330 1.00 21.30 H new ATOM 0 HE3 LYS A 1 -2.294 -2.427 1.049 1.00 21.30 H new ATOM 0 HZ1 LYS A 1 -2.811 -0.632 2.570 1.00 21.32 H new ATOM 0 HZ2 LYS A 1 -1.541 -1.571 3.193 1.00 21.32 H new ATOM 0 HZ3 LYS A 1 -1.215 -0.058 2.496 1.00 21.32 H new ATOM 23 N HIS A 2 0.620 0.703 -2.555 1.00 53.01 N ATOM 24 CA HIS A 2 -0.317 0.896 -3.657 1.00 2.34 C ATOM 25 C HIS A 2 0.375 1.549 -4.849 1.00 51.35 C ATOM 26 O HIS A 2 -0.251 1.808 -5.877 1.00 32.21 O ATOM 27 CB HIS A 2 -1.498 1.755 -3.205 1.00 34.04 C ATOM 28 CG HIS A 2 -2.676 1.687 -4.127 1.00 71.43 C ATOM 29 ND1 HIS A 2 -2.952 2.656 -5.069 1.00 20.25 N ATOM 30 CD2 HIS A 2 -3.651 0.756 -4.251 1.00 32.02 C ATOM 31 CE1 HIS A 2 -4.047 2.325 -5.730 1.00 2.32 C ATOM 32 NE2 HIS A 2 -4.491 1.176 -5.253 1.00 45.21 N ATOM 0 H HIS A 2 0.494 1.349 -1.776 1.00 53.01 H new ATOM 0 HA HIS A 2 -0.686 -0.083 -3.964 1.00 2.34 H new ATOM 0 HB2 HIS A 2 -1.808 1.437 -2.209 1.00 34.04 H new ATOM 0 HB3 HIS A 2 -1.172 2.792 -3.122 1.00 34.04 H new ATOM 0 HD2 HIS A 2 -3.750 -0.149 -3.670 1.00 32.02 H new ATOM 0 HE1 HIS A 2 -4.502 2.897 -6.525 1.00 2.32 H new ATOM 0 HE2 HIS A 2 -5.322 0.681 -5.576 1.00 45.21 H new ATOM 40 N MET A 3 1.669 1.814 -4.705 1.00 23.21 N ATOM 41 CA MET A 3 2.445 2.436 -5.771 1.00 44.30 C ATOM 42 C MET A 3 2.551 1.510 -6.979 1.00 0.35 C ATOM 43 O MET A 3 2.617 1.967 -8.119 1.00 51.51 O ATOM 44 CB MET A 3 3.844 2.799 -5.268 1.00 30.01 C ATOM 45 CG MET A 3 4.529 1.672 -4.513 1.00 25.40 C ATOM 46 SD MET A 3 5.962 1.018 -5.391 1.00 42.13 S ATOM 47 CE MET A 3 5.489 -0.699 -5.580 1.00 23.22 C ATOM 0 H MET A 3 2.202 1.608 -3.860 1.00 23.21 H new ATOM 0 HA MET A 3 1.929 3.346 -6.077 1.00 44.30 H new ATOM 0 HB2 MET A 3 4.464 3.086 -6.118 1.00 30.01 H new ATOM 0 HB3 MET A 3 3.773 3.671 -4.617 1.00 30.01 H new ATOM 0 HG2 MET A 3 4.842 2.034 -3.534 1.00 25.40 H new ATOM 0 HG3 MET A 3 3.814 0.867 -4.342 1.00 25.40 H new ATOM 0 HE1 MET A 3 6.151 -1.327 -4.983 1.00 23.22 H new ATOM 0 HE2 MET A 3 4.461 -0.832 -5.243 1.00 23.22 H new ATOM 0 HE3 MET A 3 5.567 -0.984 -6.629 1.00 23.22 H new ATOM 57 N ALA A 4 2.567 0.207 -6.719 1.00 71.14 N ATOM 58 CA ALA A 4 2.663 -0.783 -7.785 1.00 52.23 C ATOM 59 C ALA A 4 1.364 -0.862 -8.580 1.00 15.34 C ATOM 60 O ALA A 4 1.379 -1.023 -9.799 1.00 70.31 O ATOM 61 CB ALA A 4 3.015 -2.146 -7.209 1.00 62.34 C ATOM 0 H ALA A 4 2.515 -0.188 -5.780 1.00 71.14 H new ATOM 0 HA ALA A 4 3.456 -0.472 -8.465 1.00 52.23 H new ATOM 0 HB1 ALA A 4 3.083 -2.875 -8.016 1.00 62.34 H new ATOM 0 HB2 ALA A 4 3.973 -2.086 -6.692 1.00 62.34 H new ATOM 0 HB3 ALA A 4 2.242 -2.455 -6.506 1.00 62.34 H new ATOM 67 N GLY A 5 0.239 -0.747 -7.879 1.00 60.13 N ATOM 68 CA GLY A 5 -1.054 -0.809 -8.536 1.00 45.03 C ATOM 69 C GLY A 5 -1.351 0.435 -9.350 1.00 4.12 C ATOM 70 O GLY A 5 -1.788 0.345 -10.497 1.00 4.24 O ATOM 0 H GLY A 5 0.200 -0.612 -6.869 1.00 60.13 H new ATOM 0 HA2 GLY A 5 -1.085 -1.682 -9.188 1.00 45.03 H new ATOM 0 HA3 GLY A 5 -1.833 -0.943 -7.786 1.00 45.03 H new ATOM 74 N ALA A 6 -1.114 1.600 -8.755 1.00 35.34 N ATOM 75 CA ALA A 6 -1.359 2.867 -9.432 1.00 13.13 C ATOM 76 C ALA A 6 -0.394 3.063 -10.595 1.00 44.25 C ATOM 77 O ALA A 6 -0.763 3.606 -11.636 1.00 51.21 O ATOM 78 CB ALA A 6 -1.245 4.022 -8.448 1.00 24.12 C ATOM 0 H ALA A 6 -0.753 1.692 -7.806 1.00 35.34 H new ATOM 0 HA ALA A 6 -2.372 2.846 -9.834 1.00 13.13 H new ATOM 0 HB1 ALA A 6 -1.430 4.962 -8.967 1.00 24.12 H new ATOM 0 HB2 ALA A 6 -1.979 3.896 -7.652 1.00 24.12 H new ATOM 0 HB3 ALA A 6 -0.243 4.036 -8.018 1.00 24.12 H new ATOM 84 N ALA A 7 0.845 2.618 -10.412 1.00 2.42 N ATOM 85 CA ALA A 7 1.863 2.744 -11.447 1.00 44.12 C ATOM 86 C ALA A 7 1.580 1.803 -12.613 1.00 51.01 C ATOM 87 O ALA A 7 1.742 2.173 -13.775 1.00 42.24 O ATOM 88 CB ALA A 7 3.243 2.468 -10.867 1.00 52.42 C ATOM 0 H ALA A 7 1.168 2.167 -9.556 1.00 2.42 H new ATOM 0 HA ALA A 7 1.837 3.766 -11.824 1.00 44.12 H new ATOM 0 HB1 ALA A 7 3.994 2.566 -11.651 1.00 52.42 H new ATOM 0 HB2 ALA A 7 3.453 3.184 -10.072 1.00 52.42 H new ATOM 0 HB3 ALA A 7 3.272 1.457 -10.461 1.00 52.42 H new ATOM 94 N ALA A 8 1.156 0.584 -12.294 1.00 43.43 N ATOM 95 CA ALA A 8 0.849 -0.409 -13.316 1.00 21.13 C ATOM 96 C ALA A 8 -0.356 0.015 -14.149 1.00 64.31 C ATOM 97 O ALA A 8 -0.326 -0.050 -15.378 1.00 1.24 O ATOM 98 CB ALA A 8 0.598 -1.766 -12.674 1.00 45.30 C ATOM 0 H ALA A 8 1.017 0.261 -11.336 1.00 43.43 H new ATOM 0 HA ALA A 8 1.708 -0.487 -13.982 1.00 21.13 H new ATOM 0 HB1 ALA A 8 0.370 -2.498 -13.448 1.00 45.30 H new ATOM 0 HB2 ALA A 8 1.488 -2.080 -12.128 1.00 45.30 H new ATOM 0 HB3 ALA A 8 -0.243 -1.693 -11.985 1.00 45.30 H new ATOM 104 N ALA A 9 -1.414 0.448 -13.473 1.00 34.54 N ATOM 105 CA ALA A 9 -2.629 0.883 -14.151 1.00 43.02 C ATOM 106 C ALA A 9 -2.398 2.187 -14.906 1.00 42.45 C ATOM 107 O ALA A 9 -2.935 2.389 -15.995 1.00 3.42 O ATOM 108 CB ALA A 9 -3.764 1.044 -13.151 1.00 4.14 C ATOM 0 H ALA A 9 -1.455 0.507 -12.456 1.00 34.54 H new ATOM 0 HA ALA A 9 -2.905 0.117 -14.876 1.00 43.02 H new ATOM 0 HB1 ALA A 9 -4.665 1.369 -13.672 1.00 4.14 H new ATOM 0 HB2 ALA A 9 -3.954 0.090 -12.659 1.00 4.14 H new ATOM 0 HB3 ALA A 9 -3.488 1.788 -12.404 1.00 4.14 H new ATOM 114 N GLY A 10 -1.595 3.071 -14.321 1.00 12.22 N ATOM 115 CA GLY A 10 -1.308 4.346 -14.953 1.00 33.41 C ATOM 116 C GLY A 10 -0.376 4.207 -16.140 1.00 52.22 C ATOM 117 O GLY A 10 -0.516 4.919 -17.134 1.00 52.20 O ATOM 0 H GLY A 10 -1.138 2.927 -13.421 1.00 12.22 H new ATOM 0 HA2 GLY A 10 -2.241 4.805 -15.279 1.00 33.41 H new ATOM 0 HA3 GLY A 10 -0.861 5.019 -14.221 1.00 33.41 H new ATOM 121 N ALA A 11 0.579 3.289 -16.036 1.00 42.25 N ATOM 122 CA ALA A 11 1.538 3.060 -17.110 1.00 71.22 C ATOM 123 C ALA A 11 0.866 2.412 -18.317 1.00 4.43 C ATOM 124 O ALA A 11 1.113 2.800 -19.459 1.00 70.50 O ATOM 125 CB ALA A 11 2.687 2.194 -16.616 1.00 20.24 C ATOM 0 H ALA A 11 0.709 2.692 -15.219 1.00 42.25 H new ATOM 0 HA ALA A 11 1.934 4.026 -17.422 1.00 71.22 H new ATOM 0 HB1 ALA A 11 3.395 2.031 -17.428 1.00 20.24 H new ATOM 0 HB2 ALA A 11 3.191 2.695 -15.790 1.00 20.24 H new ATOM 0 HB3 ALA A 11 2.299 1.234 -16.275 1.00 20.24 H new ATOM 131 N VAL A 12 0.017 1.424 -18.056 1.00 32.13 N ATOM 132 CA VAL A 12 -0.691 0.723 -19.120 1.00 63.24 C ATOM 133 C VAL A 12 -1.660 1.653 -19.841 1.00 72.11 C ATOM 134 O VAL A 12 -1.612 1.791 -21.063 1.00 41.54 O ATOM 135 CB VAL A 12 -1.469 -0.489 -18.574 1.00 51.30 C ATOM 136 CG1 VAL A 12 -0.516 -1.618 -18.213 1.00 44.34 C ATOM 137 CG2 VAL A 12 -2.308 -0.084 -17.371 1.00 52.05 C ATOM 0 H VAL A 12 -0.197 1.091 -17.116 1.00 32.13 H new ATOM 0 HA VAL A 12 0.064 0.373 -19.824 1.00 63.24 H new ATOM 0 HB VAL A 12 -2.141 -0.849 -19.354 1.00 51.30 H new ATOM 0 HG11 VAL A 12 -1.084 -2.465 -17.829 1.00 44.34 H new ATOM 0 HG12 VAL A 12 0.038 -1.925 -19.100 1.00 44.34 H new ATOM 0 HG13 VAL A 12 0.183 -1.274 -17.450 1.00 44.34 H new ATOM 0 HG21 VAL A 12 -2.851 -0.952 -16.998 1.00 52.05 H new ATOM 0 HG22 VAL A 12 -1.657 0.302 -16.587 1.00 52.05 H new ATOM 0 HG23 VAL A 12 -3.018 0.689 -17.666 1.00 52.05 H new ATOM 147 N VAL A 13 -2.541 2.290 -19.075 1.00 63.54 N ATOM 148 CA VAL A 13 -3.522 3.209 -19.640 1.00 65.42 C ATOM 149 C VAL A 13 -2.839 4.381 -20.336 1.00 71.24 C ATOM 150 O VAL A 13 -3.272 4.822 -21.400 1.00 64.33 O ATOM 151 CB VAL A 13 -4.471 3.752 -18.556 1.00 72.11 C ATOM 152 CG1 VAL A 13 -5.497 4.694 -19.168 1.00 31.42 C ATOM 153 CG2 VAL A 13 -5.156 2.607 -17.825 1.00 65.53 C ATOM 0 H VAL A 13 -2.595 2.186 -18.062 1.00 63.54 H new ATOM 0 HA VAL A 13 -4.102 2.644 -20.370 1.00 65.42 H new ATOM 0 HB VAL A 13 -3.883 4.315 -17.831 1.00 72.11 H new ATOM 0 HG11 VAL A 13 -6.159 5.068 -18.387 1.00 31.42 H new ATOM 0 HG12 VAL A 13 -4.985 5.532 -19.641 1.00 31.42 H new ATOM 0 HG13 VAL A 13 -6.083 4.158 -19.915 1.00 31.42 H new ATOM 0 HG21 VAL A 13 -5.823 3.009 -17.062 1.00 65.53 H new ATOM 0 HG22 VAL A 13 -5.733 2.015 -18.536 1.00 65.53 H new ATOM 0 HG23 VAL A 13 -4.404 1.975 -17.352 1.00 65.53 H new ATOM 163 N GLY A 14 -1.768 4.882 -19.728 1.00 32.42 N ATOM 164 CA GLY A 14 -1.042 5.998 -20.304 1.00 12.43 C ATOM 165 C GLY A 14 -0.402 5.650 -21.633 1.00 11.32 C ATOM 166 O GLY A 14 -0.276 6.502 -22.511 1.00 51.42 O ATOM 0 H GLY A 14 -1.390 4.534 -18.847 1.00 32.42 H new ATOM 0 HA2 GLY A 14 -1.723 6.838 -20.441 1.00 12.43 H new ATOM 0 HA3 GLY A 14 -0.270 6.324 -19.607 1.00 12.43 H new ATOM 170 N GLY A 15 0.005 4.393 -21.781 1.00 4.33 N ATOM 171 CA GLY A 15 0.633 3.957 -23.014 1.00 51.25 C ATOM 172 C GLY A 15 -0.351 3.866 -24.164 1.00 64.43 C ATOM 173 O GLY A 15 -0.104 4.401 -25.246 1.00 72.31 O ATOM 0 H GLY A 15 -0.089 3.669 -21.069 1.00 4.33 H new ATOM 0 HA2 GLY A 15 1.431 4.651 -23.277 1.00 51.25 H new ATOM 0 HA3 GLY A 15 1.096 2.983 -22.858 1.00 51.25 H new ATOM 177 N LEU A 16 -1.468 3.185 -23.932 1.00 65.15 N ATOM 178 CA LEU A 16 -2.492 3.023 -24.958 1.00 40.34 C ATOM 179 C LEU A 16 -3.227 4.337 -25.206 1.00 30.33 C ATOM 180 O LEU A 16 -3.514 4.694 -26.347 1.00 62.15 O ATOM 181 CB LEU A 16 -3.488 1.938 -24.546 1.00 0.00 C ATOM 182 CG LEU A 16 -4.146 2.116 -23.177 1.00 51.13 C ATOM 183 CD1 LEU A 16 -5.622 2.448 -23.334 1.00 1.03 C ATOM 184 CD2 LEU A 16 -3.966 0.864 -22.332 1.00 21.31 C ATOM 0 H LEU A 16 -1.687 2.736 -23.043 1.00 65.15 H new ATOM 0 HA LEU A 16 -2.000 2.723 -25.883 1.00 40.34 H new ATOM 0 HB2 LEU A 16 -4.273 1.888 -25.300 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.973 0.977 -24.557 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.660 2.947 -22.666 1.00 51.13 H new ATOM 0 HD11 LEU A 16 -6.074 2.571 -22.350 1.00 1.03 H new ATOM 0 HD12 LEU A 16 -5.729 3.373 -23.901 1.00 1.03 H new ATOM 0 HD13 LEU A 16 -6.123 1.638 -23.864 1.00 1.03 H new ATOM 0 HD21 LEU A 16 -4.440 1.009 -21.361 1.00 21.31 H new ATOM 0 HD22 LEU A 16 -4.426 0.015 -22.838 1.00 21.31 H new ATOM 0 HD23 LEU A 16 -2.903 0.670 -22.191 1.00 21.31 H new ATOM 196 N GLY A 17 -3.527 5.053 -24.127 1.00 15.33 N ATOM 197 CA GLY A 17 -4.224 6.320 -24.248 1.00 54.41 C ATOM 198 C GLY A 17 -3.369 7.394 -24.891 1.00 25.40 C ATOM 199 O GLY A 17 -3.852 8.178 -25.706 1.00 14.02 O ATOM 0 H GLY A 17 -3.300 4.778 -23.171 1.00 15.33 H new ATOM 0 HA2 GLY A 17 -5.129 6.178 -24.839 1.00 54.41 H new ATOM 0 HA3 GLY A 17 -4.538 6.654 -23.259 1.00 54.41 H new ATOM 203 N GLY A 18 -2.091 7.430 -24.522 1.00 75.13 N ATOM 204 CA GLY A 18 -1.187 8.420 -25.077 1.00 51.10 C ATOM 205 C GLY A 18 -0.928 8.205 -26.555 1.00 3.01 C ATOM 206 O GLY A 18 -0.711 9.161 -27.300 1.00 15.21 O ATOM 0 H GLY A 18 -1.667 6.791 -23.849 1.00 75.13 H new ATOM 0 HA2 GLY A 18 -1.606 9.415 -24.926 1.00 51.10 H new ATOM 0 HA3 GLY A 18 -0.241 8.387 -24.537 1.00 51.10 H new ATOM 210 N TYR A 19 -0.947 6.947 -26.980 1.00 74.23 N ATOM 211 CA TYR A 19 -0.708 6.609 -28.378 1.00 73.23 C ATOM 212 C TYR A 19 -1.885 7.036 -29.251 1.00 4.01 C ATOM 213 O TYR A 19 -1.730 7.841 -30.169 1.00 74.21 O ATOM 214 CB TYR A 19 -0.468 5.106 -28.527 1.00 62.44 C ATOM 215 CG TYR A 19 -0.259 4.665 -29.959 1.00 22.14 C ATOM 216 CD1 TYR A 19 0.050 5.586 -30.952 1.00 10.43 C ATOM 217 CD2 TYR A 19 -0.371 3.328 -30.318 1.00 60.40 C ATOM 218 CE1 TYR A 19 0.241 5.189 -32.261 1.00 21.42 C ATOM 219 CE2 TYR A 19 -0.180 2.921 -31.624 1.00 71.52 C ATOM 220 CZ TYR A 19 0.126 3.855 -32.592 1.00 35.31 C ATOM 221 OH TYR A 19 0.315 3.453 -33.895 1.00 0.45 O ATOM 0 H TYR A 19 -1.125 6.144 -26.377 1.00 74.23 H new ATOM 0 HA TYR A 19 0.180 7.147 -28.709 1.00 73.23 H new ATOM 0 HB2 TYR A 19 0.406 4.826 -27.938 1.00 62.44 H new ATOM 0 HB3 TYR A 19 -1.319 4.568 -28.110 1.00 62.44 H new ATOM 0 HD1 TYR A 19 0.143 6.631 -30.696 1.00 10.43 H new ATOM 0 HD2 TYR A 19 -0.612 2.594 -29.563 1.00 60.40 H new ATOM 0 HE1 TYR A 19 0.479 5.919 -33.021 1.00 21.42 H new ATOM 0 HE2 TYR A 19 -0.270 1.877 -31.886 1.00 71.52 H new ATOM 0 HH TYR A 19 0.199 2.482 -33.958 1.00 0.45 H new ATOM 231 N MET A 20 -3.060 6.491 -28.956 1.00 72.11 N ATOM 232 CA MET A 20 -4.264 6.816 -29.712 1.00 12.41 C ATOM 233 C MET A 20 -4.465 8.326 -29.790 1.00 54.41 C ATOM 234 O MET A 20 -4.484 8.905 -30.877 1.00 73.04 O ATOM 235 CB MET A 20 -5.488 6.160 -29.071 1.00 20.45 C ATOM 236 CG MET A 20 -5.541 6.319 -27.560 1.00 32.33 C ATOM 237 SD MET A 20 -6.601 5.093 -26.769 1.00 54.12 S ATOM 238 CE MET A 20 -5.935 3.578 -27.453 1.00 32.41 C ATOM 0 H MET A 20 -3.204 5.823 -28.199 1.00 72.11 H new ATOM 0 HA MET A 20 -4.142 6.430 -30.724 1.00 12.41 H new ATOM 0 HB2 MET A 20 -6.390 6.591 -29.505 1.00 20.45 H new ATOM 0 HB3 MET A 20 -5.491 5.098 -29.317 1.00 20.45 H new ATOM 0 HG2 MET A 20 -4.533 6.237 -27.154 1.00 32.33 H new ATOM 0 HG3 MET A 20 -5.903 7.318 -27.316 1.00 32.33 H new ATOM 0 HE1 MET A 20 -5.837 2.834 -26.662 1.00 32.41 H new ATOM 0 HE2 MET A 20 -6.607 3.201 -28.224 1.00 32.41 H new ATOM 0 HE3 MET A 20 -4.956 3.775 -27.889 1.00 32.41 H new ATOM 248 N LEU A 21 -4.616 8.959 -28.632 1.00 4.41 N ATOM 249 CA LEU A 21 -4.816 10.403 -28.569 1.00 42.13 C ATOM 250 C LEU A 21 -3.616 11.145 -29.150 1.00 21.15 C ATOM 251 O LEU A 21 -3.741 12.272 -29.625 1.00 41.44 O ATOM 252 CB LEU A 21 -5.051 10.843 -27.123 1.00 72.13 C ATOM 253 CG LEU A 21 -6.358 11.589 -26.853 1.00 52.11 C ATOM 254 CD1 LEU A 21 -6.443 12.844 -27.708 1.00 71.01 C ATOM 255 CD2 LEU A 21 -7.553 10.683 -27.112 1.00 51.14 C ATOM 0 H LEU A 21 -4.604 8.495 -27.724 1.00 4.41 H new ATOM 0 HA LEU A 21 -5.695 10.649 -29.164 1.00 42.13 H new ATOM 0 HB2 LEU A 21 -5.022 9.959 -26.486 1.00 72.13 H new ATOM 0 HB3 LEU A 21 -4.222 11.482 -26.819 1.00 72.13 H new ATOM 0 HG LEU A 21 -6.374 11.887 -25.805 1.00 52.11 H new ATOM 0 HD11 LEU A 21 -7.380 13.362 -27.502 1.00 71.01 H new ATOM 0 HD12 LEU A 21 -5.606 13.502 -27.473 1.00 71.01 H new ATOM 0 HD13 LEU A 21 -6.404 12.569 -28.762 1.00 71.01 H new ATOM 0 HD21 LEU A 21 -8.474 11.231 -26.915 1.00 51.14 H new ATOM 0 HD22 LEU A 21 -7.542 10.354 -28.151 1.00 51.14 H new ATOM 0 HD23 LEU A 21 -7.500 9.814 -26.456 1.00 51.14 H new ATOM 267 N GLY A 22 -2.453 10.502 -29.108 1.00 45.22 N ATOM 268 CA GLY A 22 -1.247 11.115 -29.635 1.00 12.32 C ATOM 269 C GLY A 22 -1.237 11.166 -31.150 1.00 11.42 C ATOM 270 O GLY A 22 -1.042 12.229 -31.740 1.00 73.35 O ATOM 0 H GLY A 22 -2.324 9.568 -28.719 1.00 45.22 H new ATOM 0 HA2 GLY A 22 -1.155 12.127 -29.240 1.00 12.32 H new ATOM 0 HA3 GLY A 22 -0.378 10.557 -29.288 1.00 12.32 H new ATOM 274 N SER A 23 -1.446 10.015 -31.781 1.00 2.34 N ATOM 275 CA SER A 23 -1.454 9.932 -33.236 1.00 54.04 C ATOM 276 C SER A 23 -2.739 10.525 -33.807 1.00 10.21 C ATOM 277 O SER A 23 -2.757 11.033 -34.928 1.00 1.24 O ATOM 278 CB SER A 23 -1.308 8.477 -33.686 1.00 45.10 C ATOM 279 OG SER A 23 -0.090 8.279 -34.383 1.00 41.34 O ATOM 0 H SER A 23 -1.612 9.127 -31.307 1.00 2.34 H new ATOM 0 HA SER A 23 -0.609 10.508 -33.612 1.00 54.04 H new ATOM 0 HB2 SER A 23 -1.345 7.819 -32.818 1.00 45.10 H new ATOM 0 HB3 SER A 23 -2.146 8.206 -34.328 1.00 45.10 H new ATOM 0 HG SER A 23 -0.019 7.341 -34.659 1.00 41.34 H new ATOM 285 N ALA A 24 -3.813 10.456 -33.027 1.00 4.45 N ATOM 286 CA ALA A 24 -5.102 10.988 -33.452 1.00 25.22 C ATOM 287 C ALA A 24 -5.046 12.504 -33.608 1.00 21.25 C ATOM 288 O ALA A 24 -5.548 13.055 -34.586 1.00 54.32 O ATOM 289 CB ALA A 24 -6.187 10.597 -32.460 1.00 21.40 C ATOM 0 H ALA A 24 -3.816 10.037 -32.097 1.00 4.45 H new ATOM 0 HA ALA A 24 -5.342 10.558 -34.424 1.00 25.22 H new ATOM 0 HB1 ALA A 24 -7.144 11.001 -32.790 1.00 21.40 H new ATOM 0 HB2 ALA A 24 -6.252 9.511 -32.402 1.00 21.40 H new ATOM 0 HB3 ALA A 24 -5.943 10.999 -31.477 1.00 21.40 H new ATOM 295 N MET A 25 -4.433 13.172 -32.636 1.00 23.41 N ATOM 296 CA MET A 25 -4.312 14.625 -32.666 1.00 64.43 C ATOM 297 C MET A 25 -3.184 15.057 -33.599 1.00 34.22 C ATOM 298 O MET A 25 -3.209 16.158 -34.149 1.00 30.31 O ATOM 299 CB MET A 25 -4.060 15.166 -31.258 1.00 11.41 C ATOM 300 CG MET A 25 -5.206 16.006 -30.716 1.00 62.30 C ATOM 301 SD MET A 25 -5.328 15.937 -28.918 1.00 63.34 S ATOM 302 CE MET A 25 -3.726 16.583 -28.445 1.00 42.43 C ATOM 0 H MET A 25 -4.013 12.730 -31.818 1.00 23.41 H new ATOM 0 HA MET A 25 -5.249 15.035 -33.043 1.00 64.43 H new ATOM 0 HB2 MET A 25 -3.882 14.329 -30.582 1.00 11.41 H new ATOM 0 HB3 MET A 25 -3.151 15.768 -31.266 1.00 11.41 H new ATOM 0 HG2 MET A 25 -5.071 17.042 -31.028 1.00 62.30 H new ATOM 0 HG3 MET A 25 -6.143 15.661 -31.153 1.00 62.30 H new ATOM 0 HE1 MET A 25 -3.694 16.720 -27.364 1.00 42.43 H new ATOM 0 HE2 MET A 25 -2.948 15.882 -28.746 1.00 42.43 H new ATOM 0 HE3 MET A 25 -3.560 17.541 -28.937 1.00 42.43 H new ATOM 312 N SER A 26 -2.198 14.183 -33.772 1.00 4.33 N ATOM 313 CA SER A 26 -1.059 14.477 -34.635 1.00 33.15 C ATOM 314 C SER A 26 -1.463 14.418 -36.105 1.00 3.23 C ATOM 315 O SER A 26 -0.925 15.149 -36.937 1.00 12.12 O ATOM 316 CB SER A 26 0.079 13.490 -34.366 1.00 52.24 C ATOM 317 OG SER A 26 1.060 13.554 -35.386 1.00 43.45 O ATOM 0 H SER A 26 -2.164 13.266 -33.327 1.00 4.33 H new ATOM 0 HA SER A 26 -0.715 15.487 -34.411 1.00 33.15 H new ATOM 0 HB2 SER A 26 0.537 13.712 -33.402 1.00 52.24 H new ATOM 0 HB3 SER A 26 -0.320 12.478 -34.304 1.00 52.24 H new ATOM 0 HG SER A 26 1.777 12.915 -35.191 1.00 43.45 H new ATOM 323 N ARG A 27 -2.413 13.543 -36.417 1.00 22.24 N ATOM 324 CA ARG A 27 -2.888 13.387 -37.786 1.00 32.31 C ATOM 325 C ARG A 27 -1.749 12.971 -38.713 1.00 15.32 C ATOM 326 O ARG A 27 -1.738 13.321 -39.893 1.00 72.42 O ATOM 327 CB ARG A 27 -3.514 14.691 -38.283 1.00 14.02 C ATOM 328 CG ARG A 27 -4.514 15.296 -37.310 1.00 61.14 C ATOM 329 CD ARG A 27 -5.756 14.428 -37.176 1.00 44.43 C ATOM 330 NE ARG A 27 -6.697 14.968 -36.199 1.00 20.55 N ATOM 331 CZ ARG A 27 -7.981 14.629 -36.150 1.00 44.32 C ATOM 332 NH1 ARG A 27 -8.473 13.757 -37.019 1.00 51.53 N ATOM 333 NH2 ARG A 27 -8.775 15.163 -35.231 1.00 5.22 N ATOM 0 H ARG A 27 -2.869 12.931 -35.740 1.00 22.24 H new ATOM 0 HA ARG A 27 -3.645 12.603 -37.794 1.00 32.31 H new ATOM 0 HB2 ARG A 27 -2.722 15.415 -38.474 1.00 14.02 H new ATOM 0 HB3 ARG A 27 -4.012 14.506 -39.235 1.00 14.02 H new ATOM 0 HG2 ARG A 27 -4.046 15.416 -36.333 1.00 61.14 H new ATOM 0 HG3 ARG A 27 -4.799 16.291 -37.651 1.00 61.14 H new ATOM 0 HD2 ARG A 27 -6.247 14.346 -38.146 1.00 44.43 H new ATOM 0 HD3 ARG A 27 -5.464 13.420 -36.880 1.00 44.43 H new ATOM 0 HE ARG A 27 -6.350 15.642 -35.517 1.00 20.55 H new ATOM 0 HH11 ARG A 27 -7.866 13.345 -37.727 1.00 51.53 H new ATOM 0 HH12 ARG A 27 -9.459 13.498 -36.979 1.00 51.53 H new ATOM 0 HH21 ARG A 27 -8.400 15.835 -34.561 1.00 5.22 H new ATOM 0 HH22 ARG A 27 -9.760 14.902 -35.194 1.00 5.22 H new TER 347 ARG A 27