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= -0.0395 (180deg=-0.266) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.468 K(o=-0.47,f=-1.4) USER MOD Single : A 3 MET CE :methyl -120:sc= -3.22! (180deg=-7.33!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 137:sc= -1.85 (180deg=-5.11!) 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 95:sc= 0.034 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.529 1.082 -0.881 1.00 50.34 N ATOM 2 CA LYS A 1 2.351 -0.222 -1.508 1.00 31.44 C ATOM 3 C LYS A 1 1.419 -0.126 -2.711 1.00 14.31 C ATOM 4 O LYS A 1 1.549 -0.884 -3.673 1.00 3.33 O ATOM 5 CB LYS A 1 1.792 -1.225 -0.495 1.00 40.13 C ATOM 6 CG LYS A 1 1.689 -2.641 -1.035 1.00 53.21 C ATOM 7 CD LYS A 1 0.695 -3.470 -0.239 1.00 21.03 C ATOM 8 CE LYS A 1 0.366 -4.776 -0.946 1.00 21.04 C ATOM 9 NZ LYS A 1 1.261 -5.883 -0.510 1.00 24.31 N ATOM 0 H1 LYS A 1 3.325 1.040 -0.213 1.00 50.34 H new ATOM 0 H2 LYS A 1 2.727 1.795 -1.612 1.00 50.34 H new ATOM 0 H3 LYS A 1 1.662 1.343 -0.370 1.00 50.34 H new ATOM 0 HA LYS A 1 3.326 -0.567 -1.853 1.00 31.44 H new ATOM 0 HB2 LYS A 1 2.428 -1.228 0.390 1.00 40.13 H new ATOM 0 HB3 LYS A 1 0.804 -0.894 -0.176 1.00 40.13 H new ATOM 0 HG2 LYS A 1 1.384 -2.611 -2.081 1.00 53.21 H new ATOM 0 HG3 LYS A 1 2.669 -3.116 -1.002 1.00 53.21 H new ATOM 0 HD2 LYS A 1 1.105 -3.683 0.748 1.00 21.03 H new ATOM 0 HD3 LYS A 1 -0.220 -2.897 -0.087 1.00 21.03 H new ATOM 0 HE2 LYS A 1 -0.671 -5.047 -0.745 1.00 21.04 H new ATOM 0 HE3 LYS A 1 0.457 -4.639 -2.023 1.00 21.04 H new ATOM 0 HZ1 LYS A 1 1.005 -6.756 -1.014 1.00 24.31 H new ATOM 0 HZ2 LYS A 1 2.248 -5.636 -0.724 1.00 24.31 H new ATOM 0 HZ3 LYS A 1 1.156 -6.032 0.514 1.00 24.31 H new ATOM 23 N HIS A 2 0.478 0.812 -2.652 1.00 5.23 N ATOM 24 CA HIS A 2 -0.474 1.009 -3.738 1.00 55.22 C ATOM 25 C HIS A 2 0.194 1.684 -4.932 1.00 5.01 C ATOM 26 O HIS A 2 -0.448 1.948 -5.948 1.00 0.53 O ATOM 27 CB HIS A 2 -1.659 1.850 -3.260 1.00 62.30 C ATOM 28 CG HIS A 2 -1.266 3.201 -2.746 1.00 62.42 C ATOM 29 ND1 HIS A 2 -0.790 4.206 -3.561 1.00 3.33 N ATOM 30 CD2 HIS A 2 -1.282 3.710 -1.492 1.00 72.03 C ATOM 31 CE1 HIS A 2 -0.528 5.275 -2.830 1.00 15.23 C ATOM 32 NE2 HIS A 2 -0.819 5.000 -1.571 1.00 13.41 N ATOM 0 H HIS A 2 0.355 1.447 -1.863 1.00 5.23 H new ATOM 0 HA HIS A 2 -0.835 0.030 -4.052 1.00 55.22 H new ATOM 0 HB2 HIS A 2 -2.362 1.974 -4.084 1.00 62.30 H new ATOM 0 HB3 HIS A 2 -2.184 1.309 -2.472 1.00 62.30 H new ATOM 0 HD2 HIS A 2 -1.600 3.197 -0.596 1.00 72.03 H new ATOM 0 HE1 HIS A 2 -0.142 6.214 -3.199 1.00 15.23 H new ATOM 0 HE2 HIS A 2 -0.716 5.642 -0.785 1.00 13.41 H new ATOM 40 N MET A 3 1.488 1.960 -4.801 1.00 52.41 N ATOM 41 CA MET A 3 2.243 2.604 -5.870 1.00 2.14 C ATOM 42 C MET A 3 2.342 1.694 -7.090 1.00 4.03 C ATOM 43 O MET A 3 2.387 2.166 -8.225 1.00 65.23 O ATOM 44 CB MET A 3 3.644 2.975 -5.380 1.00 45.34 C ATOM 45 CG MET A 3 4.350 1.848 -4.644 1.00 73.22 C ATOM 46 SD MET A 3 5.788 1.228 -5.537 1.00 71.45 S ATOM 47 CE MET A 3 5.332 -0.490 -5.762 1.00 4.02 C ATOM 0 H MET A 3 2.035 1.748 -3.966 1.00 52.41 H new ATOM 0 HA MET A 3 1.714 3.512 -6.159 1.00 2.14 H new ATOM 0 HB2 MET A 3 4.251 3.276 -6.234 1.00 45.34 H new ATOM 0 HB3 MET A 3 3.572 3.839 -4.720 1.00 45.34 H new ATOM 0 HG2 MET A 3 4.662 2.201 -3.661 1.00 73.22 H new ATOM 0 HG3 MET A 3 3.648 1.030 -4.481 1.00 73.22 H new ATOM 0 HE1 MET A 3 6.073 -1.129 -5.282 1.00 4.02 H new ATOM 0 HE2 MET A 3 4.354 -0.669 -5.314 1.00 4.02 H new ATOM 0 HE3 MET A 3 5.291 -0.719 -6.827 1.00 4.02 H new ATOM 57 N ALA A 4 2.376 0.388 -6.847 1.00 24.21 N ATOM 58 CA ALA A 4 2.469 -0.588 -7.926 1.00 54.41 C ATOM 59 C ALA A 4 1.159 -0.671 -8.704 1.00 25.44 C ATOM 60 O ALA A 4 1.160 -0.818 -9.925 1.00 71.21 O ATOM 61 CB ALA A 4 2.844 -1.954 -7.372 1.00 31.01 C ATOM 0 H ALA A 4 2.341 -0.019 -5.912 1.00 24.21 H new ATOM 0 HA ALA A 4 3.250 -0.261 -8.613 1.00 54.41 H new ATOM 0 HB1 ALA A 4 2.910 -2.672 -8.189 1.00 31.01 H new ATOM 0 HB2 ALA A 4 3.808 -1.890 -6.867 1.00 31.01 H new ATOM 0 HB3 ALA A 4 2.084 -2.280 -6.662 1.00 31.01 H new ATOM 67 N GLY A 5 0.043 -0.578 -7.987 1.00 5.22 N ATOM 68 CA GLY A 5 -1.257 -0.646 -8.627 1.00 32.12 C ATOM 69 C GLY A 5 -1.579 0.604 -9.421 1.00 12.44 C ATOM 70 O GLY A 5 -2.031 0.524 -10.563 1.00 22.35 O ATOM 0 H GLY A 5 0.017 -0.457 -6.975 1.00 5.22 H new ATOM 0 HA2 GLY A 5 -1.288 -1.511 -9.289 1.00 32.12 H new ATOM 0 HA3 GLY A 5 -2.024 -0.798 -7.868 1.00 32.12 H new ATOM 74 N ALA A 6 -1.348 1.764 -8.814 1.00 41.23 N ATOM 75 CA ALA A 6 -1.616 3.037 -9.472 1.00 70.02 C ATOM 76 C ALA A 6 -0.669 3.258 -10.647 1.00 3.25 C ATOM 77 O ALA A 6 -1.058 3.810 -11.675 1.00 13.31 O ATOM 78 CB ALA A 6 -1.501 4.181 -8.476 1.00 25.24 C ATOM 0 H ALA A 6 -0.976 1.848 -7.868 1.00 41.23 H new ATOM 0 HA ALA A 6 -2.634 3.010 -9.860 1.00 70.02 H new ATOM 0 HB1 ALA A 6 -1.704 5.125 -8.981 1.00 25.24 H new ATOM 0 HB2 ALA A 6 -2.223 4.037 -7.672 1.00 25.24 H new ATOM 0 HB3 ALA A 6 -0.494 4.201 -8.060 1.00 25.24 H new ATOM 84 N ALA A 7 0.577 2.824 -10.486 1.00 2.44 N ATOM 85 CA ALA A 7 1.580 2.974 -11.533 1.00 55.22 C ATOM 86 C ALA A 7 1.291 2.043 -12.706 1.00 2.11 C ATOM 87 O ALA A 7 1.434 2.428 -13.866 1.00 11.20 O ATOM 88 CB ALA A 7 2.970 2.709 -10.975 1.00 71.52 C ATOM 0 H ALA A 7 0.916 2.366 -9.640 1.00 2.44 H new ATOM 0 HA ALA A 7 1.538 4.000 -11.898 1.00 55.22 H new ATOM 0 HB1 ALA A 7 3.709 2.825 -11.768 1.00 71.52 H new ATOM 0 HB2 ALA A 7 3.182 3.418 -10.175 1.00 71.52 H new ATOM 0 HB3 ALA A 7 3.016 1.694 -10.581 1.00 71.52 H new ATOM 94 N ALA A 8 0.886 0.816 -12.396 1.00 13.25 N ATOM 95 CA ALA A 8 0.576 -0.169 -13.424 1.00 63.21 C ATOM 96 C ALA A 8 -0.644 0.250 -14.236 1.00 73.14 C ATOM 97 O ALA A 8 -0.631 0.197 -15.466 1.00 13.12 O ATOM 98 CB ALA A 8 0.350 -1.536 -12.795 1.00 0.23 C ATOM 0 H ALA A 8 0.765 0.480 -11.440 1.00 13.25 H new ATOM 0 HA ALA A 8 1.427 -0.230 -14.102 1.00 63.21 H new ATOM 0 HB1 ALA A 8 0.119 -2.262 -13.575 1.00 0.23 H new ATOM 0 HB2 ALA A 8 1.251 -1.846 -12.266 1.00 0.23 H new ATOM 0 HB3 ALA A 8 -0.482 -1.481 -12.093 1.00 0.23 H new ATOM 104 N ALA A 9 -1.698 0.665 -13.541 1.00 42.41 N ATOM 105 CA ALA A 9 -2.926 1.095 -14.198 1.00 60.34 C ATOM 106 C ALA A 9 -2.722 2.414 -14.935 1.00 12.54 C ATOM 107 O ALA A 9 -3.274 2.626 -16.014 1.00 4.12 O ATOM 108 CB ALA A 9 -4.051 1.223 -13.182 1.00 52.14 C ATOM 0 H ALA A 9 -1.726 0.712 -12.522 1.00 42.41 H new ATOM 0 HA ALA A 9 -3.200 0.338 -14.933 1.00 60.34 H new ATOM 0 HB1 ALA A 9 -4.962 1.545 -13.687 1.00 52.14 H new ATOM 0 HB2 ALA A 9 -4.222 0.258 -12.705 1.00 52.14 H new ATOM 0 HB3 ALA A 9 -3.776 1.958 -12.426 1.00 52.14 H new ATOM 114 N GLY A 10 -1.926 3.300 -14.343 1.00 15.42 N ATOM 115 CA GLY A 10 -1.665 4.589 -14.957 1.00 11.12 C ATOM 116 C GLY A 10 -0.749 4.483 -16.160 1.00 4.04 C ATOM 117 O GLY A 10 -0.911 5.211 -17.138 1.00 51.22 O ATOM 0 H GLY A 10 -1.458 3.148 -13.450 1.00 15.42 H new ATOM 0 HA2 GLY A 10 -2.609 5.041 -15.262 1.00 11.12 H new ATOM 0 HA3 GLY A 10 -1.216 5.255 -14.220 1.00 11.12 H new ATOM 121 N ALA A 11 0.219 3.574 -16.086 1.00 55.53 N ATOM 122 CA ALA A 11 1.164 3.376 -17.178 1.00 22.34 C ATOM 123 C ALA A 11 0.483 2.740 -18.385 1.00 25.22 C ATOM 124 O ALA A 11 0.712 3.145 -19.524 1.00 43.54 O ATOM 125 CB ALA A 11 2.332 2.517 -16.714 1.00 73.04 C ATOM 0 H ALA A 11 0.369 2.964 -15.282 1.00 55.53 H new ATOM 0 HA ALA A 11 1.542 4.352 -17.481 1.00 22.34 H new ATOM 0 HB1 ALA A 11 3.031 2.377 -17.539 1.00 73.04 H new ATOM 0 HB2 ALA A 11 2.842 3.012 -15.887 1.00 73.04 H new ATOM 0 HB3 ALA A 11 1.961 1.547 -16.383 1.00 73.04 H new ATOM 131 N VAL A 12 -0.354 1.740 -18.128 1.00 21.13 N ATOM 132 CA VAL A 12 -1.068 1.048 -19.194 1.00 34.23 C ATOM 133 C VAL A 12 -2.055 1.979 -19.889 1.00 44.42 C ATOM 134 O VAL A 12 -2.023 2.135 -21.110 1.00 1.30 O ATOM 135 CB VAL A 12 -1.830 -0.178 -18.655 1.00 64.12 C ATOM 136 CG1 VAL A 12 -0.861 -1.298 -18.308 1.00 22.13 C ATOM 137 CG2 VAL A 12 -2.670 0.206 -17.446 1.00 64.44 C ATOM 0 H VAL A 12 -0.554 1.391 -17.191 1.00 21.13 H new ATOM 0 HA VAL A 12 -0.319 0.715 -19.912 1.00 34.23 H new ATOM 0 HB VAL A 12 -2.501 -0.539 -19.434 1.00 64.12 H new ATOM 0 HG11 VAL A 12 -1.417 -2.156 -17.929 1.00 22.13 H new ATOM 0 HG12 VAL A 12 -0.308 -1.590 -19.201 1.00 22.13 H new ATOM 0 HG13 VAL A 12 -0.163 -0.952 -17.545 1.00 22.13 H new ATOM 0 HG21 VAL A 12 -3.201 -0.672 -17.078 1.00 64.44 H new ATOM 0 HG22 VAL A 12 -2.021 0.593 -16.660 1.00 64.44 H new ATOM 0 HG23 VAL A 12 -3.390 0.973 -17.732 1.00 64.44 H new ATOM 147 N VAL A 13 -2.931 2.598 -19.104 1.00 23.03 N ATOM 148 CA VAL A 13 -3.926 3.516 -19.643 1.00 51.45 C ATOM 149 C VAL A 13 -3.262 4.706 -20.327 1.00 54.35 C ATOM 150 O VAL A 13 -3.710 5.160 -21.380 1.00 31.03 O ATOM 151 CB VAL A 13 -4.870 4.033 -18.541 1.00 25.21 C ATOM 152 CG1 VAL A 13 -5.922 4.960 -19.129 1.00 70.15 C ATOM 153 CG2 VAL A 13 -5.521 2.869 -17.810 1.00 33.12 C ATOM 0 H VAL A 13 -2.971 2.480 -18.092 1.00 23.03 H new ATOM 0 HA VAL A 13 -4.508 2.957 -20.376 1.00 51.45 H new ATOM 0 HB VAL A 13 -4.282 4.602 -17.821 1.00 25.21 H new ATOM 0 HG11 VAL A 13 -6.579 5.315 -18.335 1.00 70.15 H new ATOM 0 HG12 VAL A 13 -5.433 5.811 -19.603 1.00 70.15 H new ATOM 0 HG13 VAL A 13 -6.509 4.420 -19.872 1.00 70.15 H new ATOM 0 HG21 VAL A 13 -6.185 3.252 -17.035 1.00 33.12 H new ATOM 0 HG22 VAL A 13 -6.096 2.271 -18.517 1.00 33.12 H new ATOM 0 HG23 VAL A 13 -4.750 2.249 -17.353 1.00 33.12 H new ATOM 163 N GLY A 14 -2.190 5.208 -19.722 1.00 31.21 N ATOM 164 CA GLY A 14 -1.481 6.341 -20.287 1.00 61.20 C ATOM 165 C GLY A 14 -0.852 6.021 -21.629 1.00 31.45 C ATOM 166 O GLY A 14 -0.743 6.888 -22.494 1.00 3.43 O ATOM 0 H GLY A 14 -1.800 4.850 -18.850 1.00 31.21 H new ATOM 0 HA2 GLY A 14 -2.171 7.177 -20.403 1.00 61.20 H new ATOM 0 HA3 GLY A 14 -0.705 6.663 -19.593 1.00 61.20 H new ATOM 170 N GLY A 15 -0.436 4.770 -21.802 1.00 25.20 N ATOM 171 CA GLY A 15 0.182 4.360 -23.049 1.00 65.04 C ATOM 172 C GLY A 15 -0.813 4.279 -24.190 1.00 65.41 C ATOM 173 O GLY A 15 -0.583 4.834 -25.265 1.00 63.02 O ATOM 0 H GLY A 15 -0.516 4.034 -21.101 1.00 25.20 H new ATOM 0 HA2 GLY A 15 0.971 5.065 -23.309 1.00 65.04 H new ATOM 0 HA3 GLY A 15 0.655 3.387 -22.914 1.00 65.04 H new ATOM 177 N LEU A 16 -1.921 3.584 -23.958 1.00 24.42 N ATOM 178 CA LEU A 16 -2.954 3.430 -24.975 1.00 75.44 C ATOM 179 C LEU A 16 -3.704 4.740 -25.193 1.00 11.13 C ATOM 180 O LEU A 16 -4.006 5.114 -26.325 1.00 75.32 O ATOM 181 CB LEU A 16 -3.936 2.328 -24.571 1.00 11.44 C ATOM 182 CG LEU A 16 -4.582 2.478 -23.193 1.00 1.23 C ATOM 183 CD1 LEU A 16 -6.062 2.801 -23.329 1.00 61.31 C ATOM 184 CD2 LEU A 16 -4.383 1.213 -22.370 1.00 54.33 C ATOM 0 H LEU A 16 -2.127 3.118 -23.074 1.00 24.42 H new ATOM 0 HA LEU A 16 -2.469 3.151 -25.910 1.00 75.44 H new ATOM 0 HB2 LEU A 16 -4.728 2.283 -25.319 1.00 11.44 H new ATOM 0 HB3 LEU A 16 -3.412 1.373 -24.603 1.00 11.44 H new ATOM 0 HG LEU A 16 -4.097 3.305 -22.674 1.00 1.23 H new ATOM 0 HD11 LEU A 16 -6.504 2.904 -22.338 1.00 61.31 H new ATOM 0 HD12 LEU A 16 -6.182 3.735 -23.879 1.00 61.31 H new ATOM 0 HD13 LEU A 16 -6.562 1.996 -23.868 1.00 61.31 H new ATOM 0 HD21 LEU A 16 -4.849 1.338 -21.393 1.00 54.33 H new ATOM 0 HD22 LEU A 16 -4.840 0.368 -22.885 1.00 54.33 H new ATOM 0 HD23 LEU A 16 -3.317 1.026 -22.242 1.00 54.33 H new ATOM 196 N GLY A 17 -3.999 5.436 -24.099 1.00 34.33 N ATOM 197 CA GLY A 17 -4.709 6.698 -24.191 1.00 52.13 C ATOM 198 C GLY A 17 -3.870 7.790 -24.824 1.00 42.04 C ATOM 199 O GLY A 17 -4.369 8.584 -25.621 1.00 32.51 O ATOM 0 H GLY A 17 -3.759 5.148 -23.150 1.00 34.33 H new ATOM 0 HA2 GLY A 17 -5.618 6.558 -24.775 1.00 52.13 H new ATOM 0 HA3 GLY A 17 -5.016 7.012 -23.193 1.00 52.13 H new ATOM 203 N GLY A 18 -2.589 7.832 -24.468 1.00 55.10 N ATOM 204 CA GLY A 18 -1.700 8.840 -25.015 1.00 10.02 C ATOM 205 C GLY A 18 -1.454 8.652 -26.499 1.00 3.53 C ATOM 206 O GLY A 18 -1.254 9.623 -27.229 1.00 44.04 O ATOM 0 H GLY A 18 -2.152 7.186 -23.811 1.00 55.10 H new ATOM 0 HA2 GLY A 18 -2.126 9.828 -24.843 1.00 10.02 H new ATOM 0 HA3 GLY A 18 -0.748 8.807 -24.485 1.00 10.02 H new ATOM 210 N TYR A 19 -1.466 7.402 -26.945 1.00 75.52 N ATOM 211 CA TYR A 19 -1.239 7.090 -28.351 1.00 64.52 C ATOM 212 C TYR A 19 -2.427 7.521 -29.205 1.00 35.35 C ATOM 213 O TYR A 19 -2.290 8.342 -30.110 1.00 41.33 O ATOM 214 CB TYR A 19 -0.986 5.591 -28.528 1.00 40.43 C ATOM 215 CG TYR A 19 -0.789 5.177 -29.969 1.00 24.31 C ATOM 216 CD1 TYR A 19 -0.498 6.117 -30.950 1.00 35.03 C ATOM 217 CD2 TYR A 19 -0.891 3.844 -30.349 1.00 13.11 C ATOM 218 CE1 TYR A 19 -0.318 5.743 -32.267 1.00 72.41 C ATOM 219 CE2 TYR A 19 -0.711 3.460 -31.664 1.00 11.42 C ATOM 220 CZ TYR A 19 -0.425 4.413 -32.619 1.00 53.31 C ATOM 221 OH TYR A 19 -0.245 4.036 -33.930 1.00 41.12 O ATOM 0 H TYR A 19 -1.631 6.587 -26.353 1.00 75.52 H new ATOM 0 HA TYR A 19 -0.359 7.642 -28.681 1.00 64.52 H new ATOM 0 HB2 TYR A 19 -0.103 5.310 -27.954 1.00 40.43 H new ATOM 0 HB3 TYR A 19 -1.827 5.037 -28.111 1.00 40.43 H new ATOM 0 HD1 TYR A 19 -0.411 7.158 -30.678 1.00 35.03 H new ATOM 0 HD2 TYR A 19 -1.115 3.095 -29.603 1.00 13.11 H new ATOM 0 HE1 TYR A 19 -0.095 6.487 -33.017 1.00 72.41 H new ATOM 0 HE2 TYR A 19 -0.794 2.420 -31.942 1.00 11.42 H new ATOM 0 HH TYR A 19 -0.353 3.065 -34.009 1.00 41.12 H new ATOM 231 N MET A 20 -3.595 6.960 -28.907 1.00 71.23 N ATOM 232 CA MET A 20 -4.810 7.287 -29.645 1.00 65.04 C ATOM 233 C MET A 20 -5.025 8.796 -29.696 1.00 0.20 C ATOM 234 O MET A 20 -5.060 9.393 -30.773 1.00 72.31 O ATOM 235 CB MET A 20 -6.021 6.608 -29.003 1.00 2.31 C ATOM 236 CG MET A 20 -6.060 6.741 -27.489 1.00 41.21 C ATOM 237 SD MET A 20 -7.101 5.493 -26.709 1.00 14.20 S ATOM 238 CE MET A 20 -6.429 3.995 -27.425 1.00 11.41 C ATOM 0 H MET A 20 -3.726 6.277 -28.160 1.00 71.23 H new ATOM 0 HA MET A 20 -4.696 6.920 -30.665 1.00 65.04 H new ATOM 0 HB2 MET A 20 -6.932 7.037 -29.421 1.00 2.31 H new ATOM 0 HB3 MET A 20 -6.017 5.550 -29.267 1.00 2.31 H new ATOM 0 HG2 MET A 20 -5.047 6.661 -27.095 1.00 41.21 H new ATOM 0 HG3 MET A 20 -6.428 7.732 -27.225 1.00 41.21 H new ATOM 0 HE1 MET A 20 -6.333 3.233 -26.651 1.00 11.41 H new ATOM 0 HE2 MET A 20 -7.096 3.635 -28.208 1.00 11.41 H new ATOM 0 HE3 MET A 20 -5.448 4.204 -27.852 1.00 11.41 H new ATOM 248 N LEU A 21 -5.169 9.408 -28.526 1.00 10.22 N ATOM 249 CA LEU A 21 -5.381 10.849 -28.437 1.00 34.33 C ATOM 250 C LEU A 21 -4.194 11.611 -29.016 1.00 51.12 C ATOM 251 O LEU A 21 -4.334 12.745 -29.472 1.00 11.35 O ATOM 252 CB LEU A 21 -5.606 11.262 -26.981 1.00 72.02 C ATOM 253 CG LEU A 21 -6.918 11.989 -26.685 1.00 34.22 C ATOM 254 CD1 LEU A 21 -8.045 10.990 -26.470 1.00 10.12 C ATOM 255 CD2 LEU A 21 -6.765 12.892 -25.470 1.00 11.21 C ATOM 0 H LEU A 21 -5.143 8.929 -27.626 1.00 10.22 H new ATOM 0 HA LEU A 21 -6.268 11.098 -29.020 1.00 34.33 H new ATOM 0 HB2 LEU A 21 -5.561 10.368 -26.359 1.00 72.02 H new ATOM 0 HB3 LEU A 21 -4.781 11.905 -26.675 1.00 72.02 H new ATOM 0 HG LEU A 21 -7.169 12.610 -27.545 1.00 34.22 H new ATOM 0 HD11 LEU A 21 -8.971 11.526 -26.261 1.00 10.12 H new ATOM 0 HD12 LEU A 21 -8.171 10.385 -27.368 1.00 10.12 H new ATOM 0 HD13 LEU A 21 -7.802 10.343 -25.627 1.00 10.12 H new ATOM 0 HD21 LEU A 21 -7.709 13.401 -25.274 1.00 11.21 H new ATOM 0 HD22 LEU A 21 -6.490 12.292 -24.603 1.00 11.21 H new ATOM 0 HD23 LEU A 21 -5.987 13.631 -25.661 1.00 11.21 H new ATOM 267 N GLY A 22 -3.025 10.978 -28.997 1.00 42.44 N ATOM 268 CA GLY A 22 -1.830 11.611 -29.526 1.00 14.24 C ATOM 269 C GLY A 22 -1.836 11.688 -31.039 1.00 51.15 C ATOM 270 O GLY A 22 -1.657 12.762 -31.614 1.00 23.11 O ATOM 0 H GLY A 22 -2.884 10.039 -28.625 1.00 42.44 H new ATOM 0 HA2 GLY A 22 -1.743 12.617 -29.115 1.00 14.24 H new ATOM 0 HA3 GLY A 22 -0.952 11.055 -29.197 1.00 14.24 H new ATOM 274 N SER A 23 -2.041 10.546 -31.688 1.00 32.03 N ATOM 275 CA SER A 23 -2.064 10.487 -33.145 1.00 1.44 C ATOM 276 C SER A 23 -3.360 11.078 -33.692 1.00 4.31 C ATOM 277 O SER A 23 -3.393 11.605 -34.804 1.00 34.14 O ATOM 278 CB SER A 23 -1.908 9.042 -33.620 1.00 74.34 C ATOM 279 OG SER A 23 -2.918 8.701 -34.554 1.00 71.24 O ATOM 0 H SER A 23 -2.194 9.649 -31.227 1.00 32.03 H new ATOM 0 HA SER A 23 -1.229 11.077 -33.522 1.00 1.44 H new ATOM 0 HB2 SER A 23 -0.927 8.910 -34.076 1.00 74.34 H new ATOM 0 HB3 SER A 23 -1.956 8.368 -32.765 1.00 74.34 H new ATOM 0 HG SER A 23 -2.796 7.773 -34.844 1.00 71.24 H new ATOM 285 N ALA A 24 -4.424 10.986 -32.902 1.00 54.50 N ATOM 286 CA ALA A 24 -5.722 11.513 -33.305 1.00 53.13 C ATOM 287 C ALA A 24 -5.682 13.032 -33.436 1.00 30.13 C ATOM 288 O ALA A 24 -6.199 13.595 -34.400 1.00 13.21 O ATOM 289 CB ALA A 24 -6.794 11.095 -32.309 1.00 50.33 C ATOM 0 H ALA A 24 -4.413 10.552 -31.979 1.00 54.50 H new ATOM 0 HA ALA A 24 -5.967 11.097 -34.282 1.00 53.13 H new ATOM 0 HB1 ALA A 24 -7.758 11.496 -32.623 1.00 50.33 H new ATOM 0 HB2 ALA A 24 -6.849 10.007 -32.269 1.00 50.33 H new ATOM 0 HB3 ALA A 24 -6.544 11.483 -31.321 1.00 50.33 H new ATOM 295 N MET A 25 -5.065 13.689 -32.459 1.00 70.11 N ATOM 296 CA MET A 25 -4.957 15.143 -32.466 1.00 54.21 C ATOM 297 C MET A 25 -3.844 15.601 -33.402 1.00 43.53 C ATOM 298 O MET A 25 -3.884 16.711 -33.933 1.00 42.33 O ATOM 299 CB MET A 25 -4.696 15.663 -31.051 1.00 55.52 C ATOM 300 CG MET A 25 -5.842 16.486 -30.485 1.00 54.54 C ATOM 301 SD MET A 25 -7.121 15.467 -29.727 1.00 33.15 S ATOM 302 CE MET A 25 -6.951 15.935 -28.006 1.00 61.20 C ATOM 0 H MET A 25 -4.633 13.238 -31.653 1.00 70.11 H new ATOM 0 HA MET A 25 -5.901 15.551 -32.827 1.00 54.21 H new ATOM 0 HB2 MET A 25 -4.507 14.817 -30.391 1.00 55.52 H new ATOM 0 HB3 MET A 25 -3.791 16.271 -31.057 1.00 55.52 H new ATOM 0 HG2 MET A 25 -5.452 17.183 -29.744 1.00 54.54 H new ATOM 0 HG3 MET A 25 -6.284 17.083 -31.283 1.00 54.54 H new ATOM 0 HE1 MET A 25 -7.678 15.387 -27.406 1.00 61.20 H new ATOM 0 HE2 MET A 25 -5.944 15.698 -27.662 1.00 61.20 H new ATOM 0 HE3 MET A 25 -7.128 17.005 -27.901 1.00 61.20 H new ATOM 312 N SER A 26 -2.851 14.740 -33.600 1.00 2.11 N ATOM 313 CA SER A 26 -1.724 15.059 -34.469 1.00 31.31 C ATOM 314 C SER A 26 -2.142 15.021 -35.936 1.00 1.32 C ATOM 315 O SER A 26 -1.619 15.771 -36.761 1.00 14.13 O ATOM 316 CB SER A 26 -0.575 14.078 -34.229 1.00 44.01 C ATOM 317 OG SER A 26 0.288 14.544 -33.206 1.00 62.10 O ATOM 0 H SER A 26 -2.804 13.816 -33.170 1.00 2.11 H new ATOM 0 HA SER A 26 -1.387 16.068 -34.231 1.00 31.31 H new ATOM 0 HB2 SER A 26 -0.977 13.103 -33.954 1.00 44.01 H new ATOM 0 HB3 SER A 26 -0.010 13.942 -35.151 1.00 44.01 H new ATOM 0 HG SER A 26 0.026 14.145 -32.350 1.00 62.10 H new ATOM 323 N ARG A 27 -3.087 14.143 -36.253 1.00 33.30 N ATOM 324 CA ARG A 27 -3.575 14.006 -37.620 1.00 32.51 C ATOM 325 C ARG A 27 -4.787 14.902 -37.857 1.00 73.41 C ATOM 326 O ARG A 27 -5.250 15.590 -36.947 1.00 71.32 O ATOM 327 CB ARG A 27 -3.940 12.549 -37.910 1.00 72.50 C ATOM 328 CG ARG A 27 -2.774 11.719 -38.423 1.00 13.04 C ATOM 329 CD ARG A 27 -1.901 11.221 -37.282 1.00 4.33 C ATOM 330 NE ARG A 27 -0.731 10.493 -37.766 1.00 30.23 N ATOM 331 CZ ARG A 27 0.316 10.194 -37.004 1.00 54.12 C ATOM 332 NH1 ARG A 27 0.338 10.559 -35.730 1.00 1.12 N ATOM 333 NH2 ARG A 27 1.342 9.528 -37.517 1.00 44.32 N ATOM 0 H ARG A 27 -3.530 13.516 -35.582 1.00 33.30 H new ATOM 0 HA ARG A 27 -2.778 14.315 -38.296 1.00 32.51 H new ATOM 0 HB2 ARG A 27 -4.327 12.092 -36.999 1.00 72.50 H new ATOM 0 HB3 ARG A 27 -4.744 12.524 -38.646 1.00 72.50 H new ATOM 0 HG2 ARG A 27 -3.153 10.869 -38.991 1.00 13.04 H new ATOM 0 HG3 ARG A 27 -2.173 12.317 -39.108 1.00 13.04 H new ATOM 0 HD2 ARG A 27 -1.577 12.068 -36.677 1.00 4.33 H new ATOM 0 HD3 ARG A 27 -2.489 10.572 -36.632 1.00 4.33 H new ATOM 0 HE ARG A 27 -0.717 10.198 -38.742 1.00 30.23 H new ATOM 0 HH11 ARG A 27 -0.450 11.071 -35.332 1.00 1.12 H new ATOM 0 HH12 ARG A 27 1.143 10.328 -35.147 1.00 1.12 H new ATOM 0 HH21 ARG A 27 1.328 9.245 -38.497 1.00 44.32 H new ATOM 0 HH22 ARG A 27 2.145 9.299 -36.932 1.00 44.32 H new TER 347 ARG A 27