USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 162 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 2 HIS : no HD1:sc= -0.0989 X(o=-0.099,f=-0.25) USER MOD Single : A 3 MET CE :methyl -116:sc= -3.24! (180deg=-7.47!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 135:sc= -1.81 (180deg=-4.91!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 169:sc= 0 (180deg=-0.16) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N HIS A 2 0.705 1.056 -2.424 1.00 44.14 N ATOM 24 CA HIS A 2 -0.244 1.252 -3.514 1.00 14.41 C ATOM 25 C HIS A 2 0.448 1.841 -4.739 1.00 44.01 C ATOM 26 O HIS A 2 -0.187 2.093 -5.762 1.00 74.43 O ATOM 27 CB HIS A 2 -1.383 2.170 -3.067 1.00 42.11 C ATOM 28 CG HIS A 2 -2.531 1.439 -2.443 1.00 14.33 C ATOM 29 ND1 HIS A 2 -3.117 0.329 -3.014 1.00 2.02 N ATOM 30 CD2 HIS A 2 -3.202 1.665 -1.289 1.00 22.43 C ATOM 31 CE1 HIS A 2 -4.099 -0.096 -2.239 1.00 2.21 C ATOM 32 NE2 HIS A 2 -4.171 0.697 -1.185 1.00 41.31 N ATOM 0 HA HIS A 2 -0.655 0.279 -3.784 1.00 14.41 H new ATOM 0 HB2 HIS A 2 -0.994 2.896 -2.353 1.00 42.11 H new ATOM 0 HB3 HIS A 2 -1.745 2.732 -3.928 1.00 42.11 H new ATOM 0 HD2 HIS A 2 -3.011 2.459 -0.582 1.00 22.43 H new ATOM 0 HE1 HIS A 2 -4.735 -0.947 -2.434 1.00 2.21 H new ATOM 0 HE2 HIS A 2 -4.838 0.605 -0.419 1.00 41.31 H new ATOM 40 N MET A 3 1.755 2.059 -4.627 1.00 34.32 N ATOM 41 CA MET A 3 2.533 2.617 -5.726 1.00 41.51 C ATOM 42 C MET A 3 2.579 1.652 -6.906 1.00 75.20 C ATOM 43 O MET A 3 2.640 2.071 -8.061 1.00 44.42 O ATOM 44 CB MET A 3 3.954 2.939 -5.261 1.00 5.54 C ATOM 45 CG MET A 3 4.611 1.809 -4.485 1.00 72.20 C ATOM 46 SD MET A 3 5.995 1.069 -5.373 1.00 11.30 S ATOM 47 CE MET A 3 5.451 -0.633 -5.490 1.00 25.44 C ATOM 0 H MET A 3 2.296 1.858 -3.786 1.00 34.32 H new ATOM 0 HA MET A 3 2.047 3.537 -6.051 1.00 41.51 H new ATOM 0 HB2 MET A 3 4.567 3.176 -6.131 1.00 5.54 H new ATOM 0 HB3 MET A 3 3.929 3.832 -4.636 1.00 5.54 H new ATOM 0 HG2 MET A 3 4.961 2.188 -3.525 1.00 72.20 H new ATOM 0 HG3 MET A 3 3.868 1.040 -4.272 1.00 72.20 H new ATOM 0 HE1 MET A 3 6.134 -1.272 -4.931 1.00 25.44 H new ATOM 0 HE2 MET A 3 4.447 -0.723 -5.075 1.00 25.44 H new ATOM 0 HE3 MET A 3 5.440 -0.941 -6.536 1.00 25.44 H new ATOM 57 N ALA A 4 2.548 0.357 -6.607 1.00 54.31 N ATOM 58 CA ALA A 4 2.583 -0.667 -7.643 1.00 65.14 C ATOM 59 C ALA A 4 1.267 -0.717 -8.411 1.00 60.53 C ATOM 60 O ALA A 4 1.253 -0.916 -9.625 1.00 75.33 O ATOM 61 CB ALA A 4 2.892 -2.026 -7.032 1.00 44.30 C ATOM 0 H ALA A 4 2.499 -0.007 -5.655 1.00 54.31 H new ATOM 0 HA ALA A 4 3.374 -0.409 -8.347 1.00 65.14 H new ATOM 0 HB1 ALA A 4 2.915 -2.781 -7.818 1.00 44.30 H new ATOM 0 HB2 ALA A 4 3.861 -1.990 -6.535 1.00 44.30 H new ATOM 0 HB3 ALA A 4 2.121 -2.282 -6.305 1.00 44.30 H new ATOM 67 N GLY A 5 0.162 -0.537 -7.695 1.00 14.52 N ATOM 68 CA GLY A 5 -1.145 -0.566 -8.326 1.00 43.00 C ATOM 69 C GLY A 5 -1.408 0.664 -9.172 1.00 0.35 C ATOM 70 O GLY A 5 -1.870 0.558 -10.307 1.00 33.10 O ATOM 0 H GLY A 5 0.148 -0.371 -6.689 1.00 14.52 H new ATOM 0 HA2 GLY A 5 -1.224 -1.456 -8.950 1.00 43.00 H new ATOM 0 HA3 GLY A 5 -1.914 -0.646 -7.558 1.00 43.00 H new ATOM 74 N ALA A 6 -1.114 1.836 -8.617 1.00 34.44 N ATOM 75 CA ALA A 6 -1.322 3.091 -9.327 1.00 41.14 C ATOM 76 C ALA A 6 -0.372 3.214 -10.514 1.00 70.51 C ATOM 77 O ALA A 6 -0.740 3.740 -11.564 1.00 2.23 O ATOM 78 CB ALA A 6 -1.142 4.269 -8.381 1.00 52.24 C ATOM 0 H ALA A 6 -0.731 1.941 -7.678 1.00 34.44 H new ATOM 0 HA ALA A 6 -2.343 3.099 -9.709 1.00 41.14 H new ATOM 0 HB1 ALA A 6 -1.300 5.200 -8.925 1.00 52.24 H new ATOM 0 HB2 ALA A 6 -1.864 4.196 -7.568 1.00 52.24 H new ATOM 0 HB3 ALA A 6 -0.132 4.256 -7.971 1.00 52.24 H new ATOM 84 N ALA A 7 0.851 2.724 -10.340 1.00 3.42 N ATOM 85 CA ALA A 7 1.853 2.778 -11.397 1.00 43.10 C ATOM 86 C ALA A 7 1.511 1.813 -12.527 1.00 50.44 C ATOM 87 O ALA A 7 1.666 2.141 -13.703 1.00 74.35 O ATOM 88 CB ALA A 7 3.232 2.466 -10.834 1.00 10.41 C ATOM 0 H ALA A 7 1.172 2.285 -9.477 1.00 3.42 H new ATOM 0 HA ALA A 7 1.860 3.788 -11.806 1.00 43.10 H new ATOM 0 HB1 ALA A 7 3.970 2.510 -11.635 1.00 10.41 H new ATOM 0 HB2 ALA A 7 3.485 3.197 -10.066 1.00 10.41 H new ATOM 0 HB3 ALA A 7 3.229 1.467 -10.397 1.00 10.41 H new ATOM 94 N ALA A 8 1.046 0.623 -12.163 1.00 11.13 N ATOM 95 CA ALA A 8 0.681 -0.388 -13.147 1.00 34.55 C ATOM 96 C ALA A 8 -0.522 0.057 -13.971 1.00 72.12 C ATOM 97 O ALA A 8 -0.520 -0.049 -15.197 1.00 45.03 O ATOM 98 CB ALA A 8 0.389 -1.714 -12.458 1.00 3.42 C ATOM 0 H ALA A 8 0.913 0.335 -11.193 1.00 11.13 H new ATOM 0 HA ALA A 8 1.524 -0.520 -13.825 1.00 34.55 H new ATOM 0 HB1 ALA A 8 0.118 -2.460 -13.205 1.00 3.42 H new ATOM 0 HB2 ALA A 8 1.276 -2.047 -11.918 1.00 3.42 H new ATOM 0 HB3 ALA A 8 -0.436 -1.586 -11.757 1.00 3.42 H new ATOM 104 N ALA A 9 -1.549 0.555 -13.290 1.00 71.22 N ATOM 105 CA ALA A 9 -2.758 1.017 -13.960 1.00 40.35 C ATOM 106 C ALA A 9 -2.492 2.292 -14.754 1.00 71.13 C ATOM 107 O ALA A 9 -3.039 2.485 -15.839 1.00 71.42 O ATOM 108 CB ALA A 9 -3.869 1.247 -12.946 1.00 62.14 C ATOM 0 H ALA A 9 -1.568 0.649 -12.274 1.00 71.22 H new ATOM 0 HA ALA A 9 -3.074 0.243 -14.659 1.00 40.35 H new ATOM 0 HB1 ALA A 9 -4.766 1.592 -13.461 1.00 62.14 H new ATOM 0 HB2 ALA A 9 -4.085 0.314 -12.426 1.00 62.14 H new ATOM 0 HB3 ALA A 9 -3.553 2.000 -12.224 1.00 62.14 H new ATOM 114 N GLY A 10 -1.648 3.161 -14.205 1.00 74.42 N ATOM 115 CA GLY A 10 -1.326 4.406 -14.876 1.00 4.52 C ATOM 116 C GLY A 10 -0.424 4.202 -16.077 1.00 25.24 C ATOM 117 O GLY A 10 -0.555 4.894 -17.085 1.00 41.43 O ATOM 0 H GLY A 10 -1.182 3.024 -13.308 1.00 74.42 H new ATOM 0 HA2 GLY A 10 -2.248 4.891 -15.196 1.00 4.52 H new ATOM 0 HA3 GLY A 10 -0.840 5.080 -14.171 1.00 4.52 H new ATOM 121 N ALA A 11 0.496 3.249 -15.968 1.00 25.10 N ATOM 122 CA ALA A 11 1.424 2.955 -17.054 1.00 33.04 C ATOM 123 C ALA A 11 0.704 2.303 -18.229 1.00 52.12 C ATOM 124 O ALA A 11 0.945 2.647 -19.386 1.00 43.22 O ATOM 125 CB ALA A 11 2.549 2.058 -16.558 1.00 51.44 C ATOM 0 H ALA A 11 0.619 2.667 -15.139 1.00 25.10 H new ATOM 0 HA ALA A 11 1.850 3.896 -17.400 1.00 33.04 H new ATOM 0 HB1 ALA A 11 3.234 1.846 -17.379 1.00 51.44 H new ATOM 0 HB2 ALA A 11 3.088 2.561 -15.755 1.00 51.44 H new ATOM 0 HB3 ALA A 11 2.131 1.123 -16.184 1.00 51.44 H new ATOM 131 N VAL A 12 -0.181 1.359 -17.925 1.00 55.13 N ATOM 132 CA VAL A 12 -0.937 0.659 -18.957 1.00 51.12 C ATOM 133 C VAL A 12 -1.879 1.609 -19.688 1.00 35.10 C ATOM 134 O VAL A 12 -1.848 1.710 -20.914 1.00 41.54 O ATOM 135 CB VAL A 12 -1.756 -0.502 -18.363 1.00 22.32 C ATOM 136 CG1 VAL A 12 -0.843 -1.654 -17.972 1.00 63.52 C ATOM 137 CG2 VAL A 12 -2.567 -0.025 -17.167 1.00 64.04 C ATOM 0 H VAL A 12 -0.392 1.061 -16.973 1.00 55.13 H new ATOM 0 HA VAL A 12 -0.211 0.257 -19.663 1.00 51.12 H new ATOM 0 HB VAL A 12 -2.449 -0.861 -19.124 1.00 22.32 H new ATOM 0 HG11 VAL A 12 -1.439 -2.465 -17.554 1.00 63.52 H new ATOM 0 HG12 VAL A 12 -0.311 -2.012 -18.853 1.00 63.52 H new ATOM 0 HG13 VAL A 12 -0.124 -1.312 -17.228 1.00 63.52 H new ATOM 0 HG21 VAL A 12 -3.140 -0.858 -16.760 1.00 64.04 H new ATOM 0 HG22 VAL A 12 -1.894 0.361 -16.402 1.00 64.04 H new ATOM 0 HG23 VAL A 12 -3.249 0.765 -17.482 1.00 64.04 H new ATOM 147 N VAL A 13 -2.718 2.304 -18.926 1.00 51.11 N ATOM 148 CA VAL A 13 -3.669 3.248 -19.501 1.00 34.13 C ATOM 149 C VAL A 13 -2.951 4.372 -20.238 1.00 41.21 C ATOM 150 O VAL A 13 -3.382 4.803 -21.307 1.00 31.41 O ATOM 151 CB VAL A 13 -4.578 3.858 -18.417 1.00 55.13 C ATOM 152 CG1 VAL A 13 -5.587 4.811 -19.041 1.00 1.01 C ATOM 153 CG2 VAL A 13 -5.283 2.761 -17.634 1.00 11.13 C ATOM 0 H VAL A 13 -2.758 2.231 -17.909 1.00 51.11 H new ATOM 0 HA VAL A 13 -4.282 2.689 -20.208 1.00 34.13 H new ATOM 0 HB VAL A 13 -3.957 4.426 -17.724 1.00 55.13 H new ATOM 0 HG11 VAL A 13 -6.221 5.232 -18.260 1.00 1.01 H new ATOM 0 HG12 VAL A 13 -5.059 5.615 -19.553 1.00 1.01 H new ATOM 0 HG13 VAL A 13 -6.205 4.269 -19.757 1.00 1.01 H new ATOM 0 HG21 VAL A 13 -5.921 3.210 -16.873 1.00 11.13 H new ATOM 0 HG22 VAL A 13 -5.893 2.164 -18.312 1.00 11.13 H new ATOM 0 HG23 VAL A 13 -4.541 2.122 -17.155 1.00 11.13 H new ATOM 163 N GLY A 14 -1.851 4.844 -19.659 1.00 43.04 N ATOM 164 CA GLY A 14 -1.089 5.914 -20.276 1.00 1.42 C ATOM 165 C GLY A 14 -0.486 5.506 -21.605 1.00 62.31 C ATOM 166 O GLY A 14 -0.338 6.329 -22.507 1.00 74.02 O ATOM 0 H GLY A 14 -1.474 4.505 -18.774 1.00 43.04 H new ATOM 0 HA2 GLY A 14 -1.737 6.778 -20.425 1.00 1.42 H new ATOM 0 HA3 GLY A 14 -0.293 6.225 -19.600 1.00 1.42 H new ATOM 170 N GLY A 15 -0.134 4.229 -21.726 1.00 51.14 N ATOM 171 CA GLY A 15 0.454 3.735 -22.958 1.00 2.43 C ATOM 172 C GLY A 15 -0.551 3.656 -24.089 1.00 72.34 C ATOM 173 O GLY A 15 -0.301 4.152 -25.189 1.00 3.04 O ATOM 0 H GLY A 15 -0.246 3.528 -20.993 1.00 51.14 H new ATOM 0 HA2 GLY A 15 1.276 4.388 -23.252 1.00 2.43 H new ATOM 0 HA3 GLY A 15 0.878 2.746 -22.783 1.00 2.43 H new ATOM 177 N LEU A 16 -1.691 3.028 -23.822 1.00 53.54 N ATOM 178 CA LEU A 16 -2.738 2.884 -24.828 1.00 34.52 C ATOM 179 C LEU A 16 -3.422 4.220 -25.098 1.00 75.21 C ATOM 180 O LEU A 16 -3.713 4.559 -26.244 1.00 50.43 O ATOM 181 CB LEU A 16 -3.772 1.852 -24.372 1.00 24.25 C ATOM 182 CG LEU A 16 -4.400 2.093 -22.999 1.00 1.15 C ATOM 183 CD1 LEU A 16 -5.862 2.484 -23.142 1.00 55.21 C ATOM 184 CD2 LEU A 16 -4.260 0.856 -22.123 1.00 51.13 C ATOM 0 H LEU A 16 -1.914 2.611 -22.918 1.00 53.54 H new ATOM 0 HA LEU A 16 -2.274 2.541 -25.753 1.00 34.52 H new ATOM 0 HB2 LEU A 16 -4.570 1.815 -25.113 1.00 24.25 H new ATOM 0 HB3 LEU A 16 -3.298 0.871 -24.365 1.00 24.25 H new ATOM 0 HG LEU A 16 -3.870 2.916 -22.518 1.00 1.15 H new ATOM 0 HD11 LEU A 16 -6.292 2.651 -22.155 1.00 55.21 H new ATOM 0 HD12 LEU A 16 -5.938 3.398 -23.731 1.00 55.21 H new ATOM 0 HD13 LEU A 16 -6.405 1.683 -23.643 1.00 55.21 H new ATOM 0 HD21 LEU A 16 -4.713 1.046 -21.150 1.00 51.13 H new ATOM 0 HD22 LEU A 16 -4.763 0.014 -22.599 1.00 51.13 H new ATOM 0 HD23 LEU A 16 -3.204 0.621 -21.992 1.00 51.13 H new ATOM 196 N GLY A 17 -3.675 4.976 -24.034 1.00 32.32 N ATOM 197 CA GLY A 17 -4.321 6.267 -24.178 1.00 10.34 C ATOM 198 C GLY A 17 -3.432 7.287 -24.861 1.00 40.11 C ATOM 199 O GLY A 17 -3.896 8.070 -25.689 1.00 11.02 O ATOM 0 H GLY A 17 -3.444 4.717 -23.075 1.00 32.32 H new ATOM 0 HA2 GLY A 17 -5.240 6.148 -24.752 1.00 10.34 H new ATOM 0 HA3 GLY A 17 -4.606 6.639 -23.194 1.00 10.34 H new ATOM 203 N GLY A 18 -2.149 7.279 -24.513 1.00 3.52 N ATOM 204 CA GLY A 18 -1.213 8.217 -25.107 1.00 33.33 C ATOM 205 C GLY A 18 -0.987 7.953 -26.582 1.00 41.42 C ATOM 206 O GLY A 18 -0.743 8.880 -27.355 1.00 51.31 O ATOM 0 H GLY A 18 -1.741 6.640 -23.831 1.00 3.52 H new ATOM 0 HA2 GLY A 18 -1.588 9.232 -24.976 1.00 33.33 H new ATOM 0 HA3 GLY A 18 -0.261 8.158 -24.580 1.00 33.33 H new ATOM 210 N TYR A 19 -1.066 6.687 -26.974 1.00 64.32 N ATOM 211 CA TYR A 19 -0.863 6.304 -28.366 1.00 73.54 C ATOM 212 C TYR A 19 -2.035 6.757 -29.232 1.00 43.32 C ATOM 213 O TYR A 19 -1.862 7.531 -30.173 1.00 51.32 O ATOM 214 CB TYR A 19 -0.688 4.788 -28.480 1.00 3.21 C ATOM 215 CG TYR A 19 -0.521 4.303 -29.902 1.00 71.21 C ATOM 216 CD1 TYR A 19 -0.191 5.184 -30.924 1.00 4.21 C ATOM 217 CD2 TYR A 19 -0.693 2.962 -30.224 1.00 33.02 C ATOM 218 CE1 TYR A 19 -0.038 4.745 -32.225 1.00 12.03 C ATOM 219 CE2 TYR A 19 -0.541 2.514 -31.522 1.00 34.44 C ATOM 220 CZ TYR A 19 -0.214 3.409 -32.519 1.00 34.15 C ATOM 221 OH TYR A 19 -0.062 2.967 -33.813 1.00 11.21 O ATOM 0 H TYR A 19 -1.269 5.908 -26.348 1.00 64.32 H new ATOM 0 HA TYR A 19 0.042 6.796 -28.723 1.00 73.54 H new ATOM 0 HB2 TYR A 19 0.183 4.486 -27.898 1.00 3.21 H new ATOM 0 HB3 TYR A 19 -1.554 4.296 -28.037 1.00 3.21 H new ATOM 0 HD1 TYR A 19 -0.052 6.231 -30.698 1.00 4.21 H new ATOM 0 HD2 TYR A 19 -0.950 2.258 -29.446 1.00 33.02 H new ATOM 0 HE1 TYR A 19 0.218 5.444 -33.007 1.00 12.03 H new ATOM 0 HE2 TYR A 19 -0.678 1.468 -31.755 1.00 34.44 H new ATOM 0 HH TYR A 19 -0.219 2.000 -33.849 1.00 11.21 H new ATOM 231 N MET A 20 -3.227 6.270 -28.906 1.00 30.54 N ATOM 232 CA MET A 20 -4.428 6.626 -29.651 1.00 74.25 C ATOM 233 C MET A 20 -4.568 8.140 -29.766 1.00 40.51 C ATOM 234 O MET A 20 -4.580 8.691 -30.868 1.00 14.42 O ATOM 235 CB MET A 20 -5.668 6.038 -28.975 1.00 20.52 C ATOM 236 CG MET A 20 -5.690 6.237 -27.468 1.00 71.00 C ATOM 237 SD MET A 20 -6.788 5.078 -26.630 1.00 21.20 S ATOM 238 CE MET A 20 -6.197 3.519 -27.284 1.00 25.44 C ATOM 0 H MET A 20 -3.387 5.627 -28.130 1.00 30.54 H new ATOM 0 HA MET A 20 -4.338 6.210 -30.654 1.00 74.25 H new ATOM 0 HB2 MET A 20 -6.558 6.495 -29.407 1.00 20.52 H new ATOM 0 HB3 MET A 20 -5.720 4.971 -29.193 1.00 20.52 H new ATOM 0 HG2 MET A 20 -4.680 6.123 -27.076 1.00 71.00 H new ATOM 0 HG3 MET A 20 -6.005 7.256 -27.245 1.00 71.00 H new ATOM 0 HE1 MET A 20 -6.101 2.797 -26.473 1.00 25.44 H new ATOM 0 HE2 MET A 20 -6.905 3.143 -28.023 1.00 25.44 H new ATOM 0 HE3 MET A 20 -5.225 3.667 -27.755 1.00 25.44 H new ATOM 248 N LEU A 21 -4.673 8.809 -28.623 1.00 31.53 N ATOM 249 CA LEU A 21 -4.812 10.260 -28.595 1.00 11.50 C ATOM 250 C LEU A 21 -3.592 10.936 -29.212 1.00 41.23 C ATOM 251 O LEU A 21 -3.678 12.056 -29.715 1.00 63.45 O ATOM 252 CB LEU A 21 -5.006 10.747 -27.158 1.00 21.54 C ATOM 253 CG LEU A 21 -6.277 11.552 -26.887 1.00 11.00 C ATOM 254 CD1 LEU A 21 -6.378 12.728 -27.846 1.00 2.45 C ATOM 255 CD2 LEU A 21 -7.506 10.662 -27.001 1.00 15.34 C ATOM 0 H LEU A 21 -4.664 8.369 -27.703 1.00 31.53 H new ATOM 0 HA LEU A 21 -5.690 10.527 -29.184 1.00 11.50 H new ATOM 0 HB2 LEU A 21 -5.002 9.879 -26.498 1.00 21.54 H new ATOM 0 HB3 LEU A 21 -4.147 11.360 -26.884 1.00 21.54 H new ATOM 0 HG LEU A 21 -6.228 11.942 -25.870 1.00 11.00 H new ATOM 0 HD11 LEU A 21 -7.289 13.290 -27.638 1.00 2.45 H new ATOM 0 HD12 LEU A 21 -5.513 13.379 -27.716 1.00 2.45 H new ATOM 0 HD13 LEU A 21 -6.405 12.360 -28.872 1.00 2.45 H new ATOM 0 HD21 LEU A 21 -8.402 11.252 -26.805 1.00 15.34 H new ATOM 0 HD22 LEU A 21 -7.560 10.243 -28.006 1.00 15.34 H new ATOM 0 HD23 LEU A 21 -7.438 9.853 -26.274 1.00 15.34 H new ATOM 267 N GLY A 22 -2.456 10.247 -29.172 1.00 22.44 N ATOM 268 CA GLY A 22 -1.235 10.795 -29.732 1.00 63.01 C ATOM 269 C GLY A 22 -1.247 10.807 -31.248 1.00 2.11 C ATOM 270 O GLY A 22 -1.017 11.845 -31.869 1.00 35.20 O ATOM 0 H GLY A 22 -2.360 9.318 -28.761 1.00 22.44 H new ATOM 0 HA2 GLY A 22 -1.095 11.812 -29.365 1.00 63.01 H new ATOM 0 HA3 GLY A 22 -0.384 10.210 -29.383 1.00 63.01 H new ATOM 274 N SER A 23 -1.513 9.650 -31.845 1.00 55.03 N ATOM 275 CA SER A 23 -1.549 9.530 -33.298 1.00 40.21 C ATOM 276 C SER A 23 -2.817 10.162 -33.864 1.00 61.05 C ATOM 277 O SER A 23 -2.832 10.641 -34.998 1.00 2.53 O ATOM 278 CB SER A 23 -1.470 8.059 -33.712 1.00 2.43 C ATOM 279 OG SER A 23 -2.501 7.731 -34.626 1.00 34.50 O ATOM 0 H SER A 23 -1.707 8.782 -31.345 1.00 55.03 H new ATOM 0 HA SER A 23 -0.687 10.061 -33.703 1.00 40.21 H new ATOM 0 HB2 SER A 23 -0.500 7.857 -34.166 1.00 2.43 H new ATOM 0 HB3 SER A 23 -1.547 7.425 -32.829 1.00 2.43 H new ATOM 0 HG SER A 23 -2.428 6.786 -34.877 1.00 34.50 H new ATOM 285 N ALA A 24 -3.880 10.158 -33.066 1.00 43.15 N ATOM 286 CA ALA A 24 -5.152 10.732 -33.486 1.00 51.01 C ATOM 287 C ALA A 24 -5.036 12.240 -33.682 1.00 72.11 C ATOM 288 O ALA A 24 -5.531 12.787 -34.667 1.00 71.22 O ATOM 289 CB ALA A 24 -6.237 10.412 -32.468 1.00 43.01 C ATOM 0 H ALA A 24 -3.885 9.764 -32.125 1.00 43.15 H new ATOM 0 HA ALA A 24 -5.425 10.288 -34.443 1.00 51.01 H new ATOM 0 HB1 ALA A 24 -7.182 10.847 -32.794 1.00 43.01 H new ATOM 0 HB2 ALA A 24 -6.346 9.331 -32.380 1.00 43.01 H new ATOM 0 HB3 ALA A 24 -5.961 10.829 -31.499 1.00 43.01 H new ATOM 295 N MET A 25 -4.380 12.906 -32.738 1.00 32.04 N ATOM 296 CA MET A 25 -4.199 14.351 -32.808 1.00 15.42 C ATOM 297 C MET A 25 -3.070 14.712 -33.768 1.00 55.10 C ATOM 298 O MET A 25 -3.058 15.799 -34.346 1.00 71.32 O ATOM 299 CB MET A 25 -3.903 14.918 -31.418 1.00 32.11 C ATOM 300 CG MET A 25 -5.004 15.818 -30.881 1.00 34.41 C ATOM 301 SD MET A 25 -5.098 15.802 -29.080 1.00 70.14 S ATOM 302 CE MET A 25 -3.423 16.269 -28.650 1.00 53.32 C ATOM 0 H MET A 25 -3.965 12.468 -31.916 1.00 32.04 H new ATOM 0 HA MET A 25 -5.124 14.790 -33.182 1.00 15.42 H new ATOM 0 HB2 MET A 25 -3.749 14.092 -30.723 1.00 32.11 H new ATOM 0 HB3 MET A 25 -2.971 15.481 -31.456 1.00 32.11 H new ATOM 0 HG2 MET A 25 -4.833 16.839 -31.223 1.00 34.41 H new ATOM 0 HG3 MET A 25 -5.961 15.500 -31.294 1.00 34.41 H new ATOM 0 HE1 MET A 25 -3.370 16.493 -27.585 1.00 53.32 H new ATOM 0 HE2 MET A 25 -2.745 15.448 -28.882 1.00 53.32 H new ATOM 0 HE3 MET A 25 -3.133 17.151 -29.221 1.00 53.32 H new ATOM 312 N SER A 26 -2.124 13.794 -33.933 1.00 24.12 N ATOM 313 CA SER A 26 -0.988 14.017 -34.820 1.00 11.41 C ATOM 314 C SER A 26 -1.417 13.938 -36.282 1.00 11.51 C ATOM 315 O SER A 26 -0.863 14.625 -37.141 1.00 13.14 O ATOM 316 CB SER A 26 0.112 12.991 -34.543 1.00 61.13 C ATOM 317 OG SER A 26 0.868 12.726 -35.712 1.00 42.23 O ATOM 0 H SER A 26 -2.121 12.888 -33.464 1.00 24.12 H new ATOM 0 HA SER A 26 -0.599 15.017 -34.627 1.00 11.41 H new ATOM 0 HB2 SER A 26 0.770 13.362 -33.757 1.00 61.13 H new ATOM 0 HB3 SER A 26 -0.333 12.066 -34.176 1.00 61.13 H new ATOM 0 HG SER A 26 1.566 12.068 -35.508 1.00 42.23 H new ATOM 323 N ARG A 27 -2.407 13.096 -36.557 1.00 35.13 N ATOM 324 CA ARG A 27 -2.911 12.925 -37.914 1.00 41.22 C ATOM 325 C ARG A 27 -1.770 12.629 -38.884 1.00 14.42 C ATOM 326 O ARG A 27 -1.862 12.927 -40.075 1.00 14.12 O ATOM 327 CB ARG A 27 -3.664 14.179 -38.363 1.00 61.11 C ATOM 328 CG ARG A 27 -5.013 14.355 -37.685 1.00 22.40 C ATOM 329 CD ARG A 27 -5.228 15.792 -37.237 1.00 21.33 C ATOM 330 NE ARG A 27 -5.971 16.568 -38.225 1.00 53.14 N ATOM 331 CZ ARG A 27 -6.027 17.895 -38.227 1.00 0.30 C ATOM 332 NH1 ARG A 27 -5.386 18.590 -37.297 1.00 50.13 N ATOM 333 NH2 ARG A 27 -6.724 18.530 -39.160 1.00 55.23 N ATOM 0 H ARG A 27 -2.876 12.521 -35.857 1.00 35.13 H new ATOM 0 HA ARG A 27 -3.597 12.078 -37.916 1.00 41.22 H new ATOM 0 HB2 ARG A 27 -3.048 15.055 -38.160 1.00 61.11 H new ATOM 0 HB3 ARG A 27 -3.812 14.137 -39.442 1.00 61.11 H new ATOM 0 HG2 ARG A 27 -5.808 14.064 -38.372 1.00 22.40 H new ATOM 0 HG3 ARG A 27 -5.078 13.691 -36.823 1.00 22.40 H new ATOM 0 HD2 ARG A 27 -5.768 15.799 -36.290 1.00 21.33 H new ATOM 0 HD3 ARG A 27 -4.262 16.264 -37.057 1.00 21.33 H new ATOM 0 HE ARG A 27 -6.475 16.063 -38.954 1.00 53.14 H new ATOM 0 HH11 ARG A 27 -4.848 18.106 -36.578 1.00 50.13 H new ATOM 0 HH12 ARG A 27 -5.430 19.609 -37.301 1.00 50.13 H new ATOM 0 HH21 ARG A 27 -7.218 17.999 -39.877 1.00 55.23 H new ATOM 0 HH22 ARG A 27 -6.766 19.549 -39.160 1.00 55.23 H new