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= -0.0362 X(o=-0.036,f=-0.036) USER MOD Single : A 3 MET CE :methyl -118:sc= -3.19! (180deg=-7.36!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 139:sc= -1.84 (180deg=-5.05!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 164:sc= -0.0988 (180deg=-0.566) USER MOD Single : A 26 SER OG : rot 93:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 23 N HIS A 2 1.060 0.391 -2.797 1.00 65.32 N ATOM 24 CA HIS A 2 0.074 0.605 -3.851 1.00 5.05 C ATOM 25 C HIS A 2 0.707 1.298 -5.054 1.00 32.03 C ATOM 26 O HIS A 2 0.033 1.579 -6.045 1.00 3.35 O ATOM 27 CB HIS A 2 -1.094 1.439 -3.323 1.00 24.42 C ATOM 28 CG HIS A 2 -2.333 1.327 -4.156 1.00 35.15 C ATOM 29 ND1 HIS A 2 -2.808 2.356 -4.941 1.00 1.21 N ATOM 30 CD2 HIS A 2 -3.197 0.298 -4.324 1.00 11.41 C ATOM 31 CE1 HIS A 2 -3.911 1.966 -5.555 1.00 3.30 C ATOM 32 NE2 HIS A 2 -4.168 0.721 -5.198 1.00 13.01 N ATOM 0 HA HIS A 2 -0.299 -0.368 -4.170 1.00 5.05 H new ATOM 0 HB2 HIS A 2 -1.322 1.127 -2.304 1.00 24.42 H new ATOM 0 HB3 HIS A 2 -0.791 2.485 -3.276 1.00 24.42 H new ATOM 0 HD2 HIS A 2 -3.134 -0.674 -3.858 1.00 11.41 H new ATOM 0 HE1 HIS A 2 -4.502 2.564 -6.233 1.00 3.30 H new ATOM 0 HE2 HIS A 2 -4.960 0.164 -5.519 1.00 13.01 H new ATOM 40 N MET A 3 2.004 1.571 -4.959 1.00 61.32 N ATOM 41 CA MET A 3 2.727 2.230 -6.041 1.00 13.55 C ATOM 42 C MET A 3 2.786 1.340 -7.277 1.00 63.33 C ATOM 43 O MET A 3 2.796 1.829 -8.406 1.00 44.33 O ATOM 44 CB MET A 3 4.143 2.593 -5.590 1.00 20.54 C ATOM 45 CG MET A 3 4.869 1.453 -4.894 1.00 65.32 C ATOM 46 SD MET A 3 6.277 0.845 -5.843 1.00 24.04 S ATOM 47 CE MET A 3 5.814 -0.869 -6.076 1.00 30.42 C ATOM 0 H MET A 3 2.576 1.346 -4.145 1.00 61.32 H new ATOM 0 HA MET A 3 2.191 3.143 -6.299 1.00 13.55 H new ATOM 0 HB2 MET A 3 4.723 2.906 -6.458 1.00 20.54 H new ATOM 0 HB3 MET A 3 4.093 3.447 -4.915 1.00 20.54 H new ATOM 0 HG2 MET A 3 5.213 1.790 -3.916 1.00 65.32 H new ATOM 0 HG3 MET A 3 4.171 0.634 -4.722 1.00 65.32 H new ATOM 0 HE1 MET A 3 6.552 -1.513 -5.599 1.00 30.42 H new ATOM 0 HE2 MET A 3 4.835 -1.045 -5.629 1.00 30.42 H new ATOM 0 HE3 MET A 3 5.772 -1.093 -7.142 1.00 30.42 H new ATOM 57 N ALA A 4 2.826 0.030 -7.056 1.00 62.23 N ATOM 58 CA ALA A 4 2.883 -0.929 -8.153 1.00 41.41 C ATOM 59 C ALA A 4 1.550 -0.998 -8.891 1.00 24.41 C ATOM 60 O ALA A 4 1.513 -1.126 -10.114 1.00 12.20 O ATOM 61 CB ALA A 4 3.273 -2.304 -7.632 1.00 70.04 C ATOM 0 H ALA A 4 2.820 -0.392 -6.127 1.00 62.23 H new ATOM 0 HA ALA A 4 3.642 -0.592 -8.859 1.00 41.41 H new ATOM 0 HB1 ALA A 4 3.312 -3.010 -8.462 1.00 70.04 H new ATOM 0 HB2 ALA A 4 4.252 -2.249 -7.157 1.00 70.04 H new ATOM 0 HB3 ALA A 4 2.535 -2.640 -6.904 1.00 70.04 H new ATOM 67 N GLY A 5 0.457 -0.915 -8.138 1.00 43.45 N ATOM 68 CA GLY A 5 -0.863 -0.971 -8.739 1.00 23.11 C ATOM 69 C GLY A 5 -1.207 0.292 -9.503 1.00 2.24 C ATOM 70 O GLY A 5 -1.694 0.230 -10.631 1.00 43.10 O ATOM 0 H GLY A 5 0.462 -0.810 -7.123 1.00 43.45 H new ATOM 0 HA2 GLY A 5 -0.916 -1.826 -9.414 1.00 23.11 H new ATOM 0 HA3 GLY A 5 -1.607 -1.134 -7.959 1.00 23.11 H new ATOM 74 N ALA A 6 -0.955 1.442 -8.886 1.00 3.04 N ATOM 75 CA ALA A 6 -1.241 2.725 -9.515 1.00 3.33 C ATOM 76 C ALA A 6 -0.330 2.964 -10.714 1.00 62.12 C ATOM 77 O ALA A 6 -0.750 3.532 -11.721 1.00 51.34 O ATOM 78 CB ALA A 6 -1.092 3.853 -8.504 1.00 54.23 C ATOM 0 H ALA A 6 -0.553 1.511 -7.951 1.00 3.04 H new ATOM 0 HA ALA A 6 -2.271 2.705 -9.872 1.00 3.33 H new ATOM 0 HB1 ALA A 6 -1.308 4.806 -8.987 1.00 54.23 H new ATOM 0 HB2 ALA A 6 -1.788 3.698 -7.680 1.00 54.23 H new ATOM 0 HB3 ALA A 6 -0.072 3.865 -8.120 1.00 54.23 H new ATOM 84 N ALA A 7 0.920 2.526 -10.599 1.00 12.45 N ATOM 85 CA ALA A 7 1.890 2.691 -11.674 1.00 54.42 C ATOM 86 C ALA A 7 1.564 1.779 -12.852 1.00 14.31 C ATOM 87 O ALA A 7 1.671 2.182 -14.010 1.00 12.54 O ATOM 88 CB ALA A 7 3.296 2.415 -11.164 1.00 0.23 C ATOM 0 H ALA A 7 1.284 2.054 -9.771 1.00 12.45 H new ATOM 0 HA ALA A 7 1.838 3.723 -12.021 1.00 54.42 H new ATOM 0 HB1 ALA A 7 4.010 2.542 -11.978 1.00 0.23 H new ATOM 0 HB2 ALA A 7 3.535 3.111 -10.360 1.00 0.23 H new ATOM 0 HB3 ALA A 7 3.353 1.393 -10.788 1.00 0.23 H new ATOM 94 N ALA A 8 1.166 0.548 -12.548 1.00 60.04 N ATOM 95 CA ALA A 8 0.823 -0.421 -13.582 1.00 44.33 C ATOM 96 C ALA A 8 -0.421 0.013 -14.350 1.00 31.42 C ATOM 97 O ALA A 8 -0.446 -0.021 -15.580 1.00 12.44 O ATOM 98 CB ALA A 8 0.614 -1.797 -12.968 1.00 3.22 C ATOM 0 H ALA A 8 1.073 0.198 -11.594 1.00 60.04 H new ATOM 0 HA ALA A 8 1.653 -0.473 -14.287 1.00 44.33 H new ATOM 0 HB1 ALA A 8 0.358 -2.510 -13.752 1.00 3.22 H new ATOM 0 HB2 ALA A 8 1.530 -2.117 -12.471 1.00 3.22 H new ATOM 0 HB3 ALA A 8 -0.196 -1.752 -12.241 1.00 3.22 H new ATOM 104 N ALA A 9 -1.452 0.418 -13.616 1.00 11.03 N ATOM 105 CA ALA A 9 -2.699 0.859 -14.228 1.00 32.02 C ATOM 106 C ALA A 9 -2.516 2.190 -14.950 1.00 30.42 C ATOM 107 O ALA A 9 -3.100 2.419 -16.008 1.00 34.41 O ATOM 108 CB ALA A 9 -3.792 0.973 -13.175 1.00 52.45 C ATOM 0 H ALA A 9 -1.448 0.450 -12.597 1.00 11.03 H new ATOM 0 HA ALA A 9 -2.997 0.114 -14.966 1.00 32.02 H new ATOM 0 HB1 ALA A 9 -4.718 1.303 -13.646 1.00 52.45 H new ATOM 0 HB2 ALA A 9 -3.949 0.001 -12.707 1.00 52.45 H new ATOM 0 HB3 ALA A 9 -3.493 1.696 -12.417 1.00 52.45 H new ATOM 114 N GLY A 10 -1.701 3.065 -14.370 1.00 4.23 N ATOM 115 CA GLY A 10 -1.456 4.363 -14.972 1.00 20.22 C ATOM 116 C GLY A 10 -0.578 4.274 -16.204 1.00 24.11 C ATOM 117 O GLY A 10 -0.769 5.017 -17.166 1.00 1.43 O ATOM 0 H GLY A 10 -1.206 2.899 -13.494 1.00 4.23 H new ATOM 0 HA2 GLY A 10 -2.408 4.821 -15.240 1.00 20.22 H new ATOM 0 HA3 GLY A 10 -0.983 5.017 -14.239 1.00 20.22 H new ATOM 121 N ALA A 11 0.390 3.363 -16.175 1.00 35.22 N ATOM 122 CA ALA A 11 1.300 3.179 -17.298 1.00 3.41 C ATOM 123 C ALA A 11 0.581 2.563 -18.493 1.00 41.31 C ATOM 124 O ALA A 11 0.775 2.987 -19.633 1.00 32.42 O ATOM 125 CB ALA A 11 2.480 2.312 -16.885 1.00 31.24 C ATOM 0 H ALA A 11 0.564 2.741 -15.385 1.00 35.22 H new ATOM 0 HA ALA A 11 1.671 4.159 -17.597 1.00 3.41 H new ATOM 0 HB1 ALA A 11 3.151 2.183 -17.734 1.00 31.24 H new ATOM 0 HB2 ALA A 11 3.017 2.793 -16.068 1.00 31.24 H new ATOM 0 HB3 ALA A 11 2.118 1.337 -16.557 1.00 31.24 H new ATOM 131 N VAL A 12 -0.250 1.561 -18.226 1.00 25.44 N ATOM 132 CA VAL A 12 -0.998 0.886 -19.279 1.00 52.23 C ATOM 133 C VAL A 12 -2.004 1.830 -19.929 1.00 61.11 C ATOM 134 O VAL A 12 -2.010 2.005 -21.148 1.00 3.34 O ATOM 135 CB VAL A 12 -1.745 -0.347 -18.736 1.00 45.05 C ATOM 136 CG1 VAL A 12 -0.768 -1.474 -18.438 1.00 45.01 C ATOM 137 CG2 VAL A 12 -2.545 0.019 -17.495 1.00 64.34 C ATOM 0 H VAL A 12 -0.422 1.199 -17.288 1.00 25.44 H new ATOM 0 HA VAL A 12 -0.272 0.562 -20.025 1.00 52.23 H new ATOM 0 HB VAL A 12 -2.441 -0.694 -19.499 1.00 45.05 H new ATOM 0 HG11 VAL A 12 -1.313 -2.337 -18.055 1.00 45.01 H new ATOM 0 HG12 VAL A 12 -0.244 -1.752 -19.352 1.00 45.01 H new ATOM 0 HG13 VAL A 12 -0.046 -1.142 -17.693 1.00 45.01 H new ATOM 0 HG21 VAL A 12 -3.066 -0.864 -17.125 1.00 64.34 H new ATOM 0 HG22 VAL A 12 -1.871 0.392 -16.724 1.00 64.34 H new ATOM 0 HG23 VAL A 12 -3.272 0.791 -17.746 1.00 64.34 H new ATOM 147 N VAL A 13 -2.854 2.437 -19.107 1.00 74.32 N ATOM 148 CA VAL A 13 -3.865 3.365 -19.601 1.00 64.22 C ATOM 149 C VAL A 13 -3.220 4.564 -20.287 1.00 14.30 C ATOM 150 O VAL A 13 -3.700 5.035 -21.317 1.00 51.14 O ATOM 151 CB VAL A 13 -4.772 3.865 -18.462 1.00 13.02 C ATOM 152 CG1 VAL A 13 -5.842 4.801 -19.003 1.00 0.30 C ATOM 153 CG2 VAL A 13 -5.402 2.691 -17.728 1.00 23.40 C ATOM 0 H VAL A 13 -2.863 2.303 -18.096 1.00 74.32 H new ATOM 0 HA VAL A 13 -4.471 2.819 -20.324 1.00 64.22 H new ATOM 0 HB VAL A 13 -4.160 4.422 -17.752 1.00 13.02 H new ATOM 0 HG11 VAL A 13 -6.473 5.144 -18.183 1.00 0.30 H new ATOM 0 HG12 VAL A 13 -5.368 5.659 -19.480 1.00 0.30 H new ATOM 0 HG13 VAL A 13 -6.453 4.271 -19.734 1.00 0.30 H new ATOM 0 HG21 VAL A 13 -6.040 3.063 -16.926 1.00 23.40 H new ATOM 0 HG22 VAL A 13 -6.000 2.105 -18.425 1.00 23.40 H new ATOM 0 HG23 VAL A 13 -4.618 2.063 -17.306 1.00 23.40 H new ATOM 163 N GLY A 14 -2.129 5.055 -19.708 1.00 23.35 N ATOM 164 CA GLY A 14 -1.436 6.196 -20.277 1.00 25.42 C ATOM 165 C GLY A 14 -0.850 5.896 -21.642 1.00 64.32 C ATOM 166 O GLY A 14 -0.766 6.777 -22.497 1.00 31.22 O ATOM 0 H GLY A 14 -1.712 4.683 -18.855 1.00 23.35 H new ATOM 0 HA2 GLY A 14 -2.128 7.034 -20.358 1.00 25.42 H new ATOM 0 HA3 GLY A 14 -0.638 6.506 -19.602 1.00 25.42 H new ATOM 170 N GLY A 15 -0.441 4.647 -21.848 1.00 43.31 N ATOM 171 CA GLY A 15 0.137 4.256 -23.121 1.00 1.34 C ATOM 172 C GLY A 15 -0.893 4.194 -24.231 1.00 33.14 C ATOM 173 O GLY A 15 -0.696 4.766 -25.304 1.00 35.24 O ATOM 0 H GLY A 15 -0.500 3.900 -21.156 1.00 43.31 H new ATOM 0 HA2 GLY A 15 0.919 4.965 -23.394 1.00 1.34 H new ATOM 0 HA3 GLY A 15 0.613 3.281 -23.016 1.00 1.34 H new ATOM 177 N LEU A 16 -1.995 3.497 -23.975 1.00 23.34 N ATOM 178 CA LEU A 16 -3.060 3.360 -24.961 1.00 73.24 C ATOM 179 C LEU A 16 -3.814 4.675 -25.135 1.00 30.51 C ATOM 180 O LEU A 16 -4.151 5.066 -26.251 1.00 44.34 O ATOM 181 CB LEU A 16 -4.031 2.254 -24.543 1.00 63.21 C ATOM 182 CG LEU A 16 -4.631 2.382 -23.143 1.00 13.12 C ATOM 183 CD1 LEU A 16 -6.114 2.708 -23.226 1.00 35.10 C ATOM 184 CD2 LEU A 16 -4.408 1.104 -22.348 1.00 1.14 C ATOM 0 H LEU A 16 -2.174 3.018 -23.092 1.00 23.34 H new ATOM 0 HA LEU A 16 -2.605 3.094 -25.915 1.00 73.24 H new ATOM 0 HB2 LEU A 16 -4.847 2.223 -25.265 1.00 63.21 H new ATOM 0 HB3 LEU A 16 -3.511 1.298 -24.608 1.00 63.21 H new ATOM 0 HG LEU A 16 -4.128 3.200 -22.627 1.00 13.12 H new ATOM 0 HD11 LEU A 16 -6.524 2.795 -22.220 1.00 35.10 H new ATOM 0 HD12 LEU A 16 -6.250 3.650 -23.757 1.00 35.10 H new ATOM 0 HD13 LEU A 16 -6.632 1.912 -23.761 1.00 35.10 H new ATOM 0 HD21 LEU A 16 -4.842 1.213 -21.354 1.00 1.14 H new ATOM 0 HD22 LEU A 16 -4.884 0.268 -22.861 1.00 1.14 H new ATOM 0 HD23 LEU A 16 -3.339 0.913 -22.258 1.00 1.14 H new ATOM 196 N GLY A 17 -4.074 5.353 -24.021 1.00 52.24 N ATOM 197 CA GLY A 17 -4.784 6.618 -24.072 1.00 73.22 C ATOM 198 C GLY A 17 -3.964 7.718 -24.715 1.00 43.04 C ATOM 199 O GLY A 17 -4.487 8.524 -25.483 1.00 50.50 O ATOM 0 H GLY A 17 -3.806 5.049 -23.085 1.00 52.24 H new ATOM 0 HA2 GLY A 17 -5.712 6.488 -24.629 1.00 73.22 H new ATOM 0 HA3 GLY A 17 -5.059 6.918 -23.061 1.00 73.22 H new ATOM 203 N GLY A 18 -2.672 7.753 -24.400 1.00 74.32 N ATOM 204 CA GLY A 18 -1.799 8.768 -24.960 1.00 71.51 C ATOM 205 C GLY A 18 -1.601 8.602 -26.454 1.00 14.42 C ATOM 206 O GLY A 18 -1.424 9.584 -27.176 1.00 23.22 O ATOM 0 H GLY A 18 -2.215 7.096 -23.767 1.00 74.32 H new ATOM 0 HA2 GLY A 18 -2.218 9.754 -24.759 1.00 71.51 H new ATOM 0 HA3 GLY A 18 -0.831 8.726 -24.461 1.00 71.51 H new ATOM 210 N TYR A 19 -1.631 7.358 -26.919 1.00 4.43 N ATOM 211 CA TYR A 19 -1.449 7.068 -28.336 1.00 21.31 C ATOM 212 C TYR A 19 -2.664 7.513 -29.144 1.00 10.54 C ATOM 213 O TYR A 19 -2.554 8.349 -30.041 1.00 33.24 O ATOM 214 CB TYR A 19 -1.205 5.572 -28.544 1.00 51.00 C ATOM 215 CG TYR A 19 -1.053 5.180 -29.996 1.00 71.43 C ATOM 216 CD1 TYR A 19 -0.793 6.135 -30.971 1.00 72.21 C ATOM 217 CD2 TYR A 19 -1.168 3.853 -30.393 1.00 75.03 C ATOM 218 CE1 TYR A 19 -0.654 5.781 -32.299 1.00 75.31 C ATOM 219 CE2 TYR A 19 -1.030 3.489 -31.719 1.00 3.51 C ATOM 220 CZ TYR A 19 -0.773 4.457 -32.668 1.00 73.10 C ATOM 221 OH TYR A 19 -0.634 4.100 -33.990 1.00 33.13 O ATOM 0 H TYR A 19 -1.780 6.535 -26.335 1.00 4.43 H new ATOM 0 HA TYR A 19 -0.579 7.624 -28.686 1.00 21.31 H new ATOM 0 HB2 TYR A 19 -0.306 5.280 -28.001 1.00 51.00 H new ATOM 0 HB3 TYR A 19 -2.034 5.013 -28.110 1.00 51.00 H new ATOM 0 HD1 TYR A 19 -0.698 7.172 -30.686 1.00 72.21 H new ATOM 0 HD2 TYR A 19 -1.369 3.093 -29.652 1.00 75.03 H new ATOM 0 HE1 TYR A 19 -0.453 6.536 -33.044 1.00 75.31 H new ATOM 0 HE2 TYR A 19 -1.123 2.453 -32.011 1.00 3.51 H new ATOM 0 HH TYR A 19 -0.745 3.131 -34.080 1.00 33.13 H new ATOM 231 N MET A 20 -3.822 6.950 -28.817 1.00 74.34 N ATOM 232 CA MET A 20 -5.060 7.290 -29.511 1.00 25.24 C ATOM 233 C MET A 20 -5.274 8.800 -29.530 1.00 71.14 C ATOM 234 O MET A 20 -5.342 9.414 -30.596 1.00 63.32 O ATOM 235 CB MET A 20 -6.251 6.602 -28.840 1.00 45.42 C ATOM 236 CG MET A 20 -6.240 6.711 -27.324 1.00 30.50 C ATOM 237 SD MET A 20 -7.256 5.450 -26.531 1.00 30.33 S ATOM 238 CE MET A 20 -6.606 3.964 -27.290 1.00 63.32 C ATOM 0 H MET A 20 -3.930 6.257 -28.077 1.00 74.34 H new ATOM 0 HA MET A 20 -4.980 6.939 -30.540 1.00 25.24 H new ATOM 0 HB2 MET A 20 -7.174 7.039 -29.221 1.00 45.42 H new ATOM 0 HB3 MET A 20 -6.257 5.549 -29.120 1.00 45.42 H new ATOM 0 HG2 MET A 20 -5.215 6.625 -26.965 1.00 30.50 H new ATOM 0 HG3 MET A 20 -6.599 7.698 -27.032 1.00 30.50 H new ATOM 0 HE1 MET A 20 -6.519 3.180 -26.538 1.00 63.32 H new ATOM 0 HE2 MET A 20 -7.279 3.635 -28.081 1.00 63.32 H new ATOM 0 HE3 MET A 20 -5.623 4.172 -27.713 1.00 63.32 H new ATOM 248 N LEU A 21 -5.381 9.393 -28.347 1.00 1.24 N ATOM 249 CA LEU A 21 -5.588 10.832 -28.228 1.00 52.41 C ATOM 250 C LEU A 21 -4.416 11.603 -28.827 1.00 23.41 C ATOM 251 O LEU A 21 -4.564 12.747 -29.253 1.00 74.13 O ATOM 252 CB LEU A 21 -5.773 11.222 -26.760 1.00 63.33 C ATOM 253 CG LEU A 21 -7.078 11.939 -26.415 1.00 73.21 C ATOM 254 CD1 LEU A 21 -7.257 13.172 -27.287 1.00 4.11 C ATOM 255 CD2 LEU A 21 -8.262 10.996 -26.573 1.00 14.10 C ATOM 0 H LEU A 21 -5.328 8.900 -27.456 1.00 1.24 H new ATOM 0 HA LEU A 21 -6.490 11.091 -28.782 1.00 52.41 H new ATOM 0 HB2 LEU A 21 -5.707 10.318 -26.154 1.00 63.33 H new ATOM 0 HB3 LEU A 21 -4.941 11.863 -26.468 1.00 63.33 H new ATOM 0 HG LEU A 21 -7.030 12.259 -25.374 1.00 73.21 H new ATOM 0 HD11 LEU A 21 -8.191 13.669 -27.027 1.00 4.11 H new ATOM 0 HD12 LEU A 21 -6.424 13.856 -27.125 1.00 4.11 H new ATOM 0 HD13 LEU A 21 -7.284 12.875 -28.336 1.00 4.11 H new ATOM 0 HD21 LEU A 21 -9.183 11.523 -26.323 1.00 14.10 H new ATOM 0 HD22 LEU A 21 -8.313 10.645 -27.604 1.00 14.10 H new ATOM 0 HD23 LEU A 21 -8.140 10.143 -25.905 1.00 14.10 H new ATOM 267 N GLY A 22 -3.249 10.965 -28.857 1.00 51.32 N ATOM 268 CA GLY A 22 -2.069 11.605 -29.408 1.00 25.12 C ATOM 269 C GLY A 22 -2.118 11.712 -30.919 1.00 33.50 C ATOM 270 O GLY A 22 -1.953 12.796 -31.477 1.00 53.13 O ATOM 0 H GLY A 22 -3.100 10.017 -28.510 1.00 51.32 H new ATOM 0 HA2 GLY A 22 -1.967 12.602 -28.980 1.00 25.12 H new ATOM 0 HA3 GLY A 22 -1.184 11.040 -29.116 1.00 25.12 H new ATOM 274 N SER A 23 -2.345 10.583 -31.583 1.00 62.42 N ATOM 275 CA SER A 23 -2.410 10.553 -33.040 1.00 31.44 C ATOM 276 C SER A 23 -3.722 11.153 -33.537 1.00 62.50 C ATOM 277 O SER A 23 -3.787 11.706 -34.634 1.00 51.21 O ATOM 278 CB SER A 23 -2.268 9.117 -33.548 1.00 64.21 C ATOM 279 OG SER A 23 -3.303 8.794 -34.460 1.00 61.33 O ATOM 0 H SER A 23 -2.487 9.677 -31.136 1.00 62.42 H new ATOM 0 HA SER A 23 -1.586 11.152 -33.429 1.00 31.44 H new ATOM 0 HB2 SER A 23 -1.300 8.994 -34.033 1.00 64.21 H new ATOM 0 HB3 SER A 23 -2.293 8.426 -32.706 1.00 64.21 H new ATOM 0 HG SER A 23 -3.189 7.872 -34.771 1.00 61.33 H new ATOM 285 N ALA A 24 -4.765 11.038 -32.721 1.00 64.22 N ATOM 286 CA ALA A 24 -6.074 11.570 -33.076 1.00 74.21 C ATOM 287 C ALA A 24 -6.043 13.092 -33.165 1.00 61.20 C ATOM 288 O ALA A 24 -6.590 13.680 -34.098 1.00 21.35 O ATOM 289 CB ALA A 24 -7.118 11.120 -32.065 1.00 75.20 C ATOM 0 H ALA A 24 -4.728 10.581 -31.810 1.00 64.22 H new ATOM 0 HA ALA A 24 -6.343 11.180 -34.058 1.00 74.21 H new ATOM 0 HB1 ALA A 24 -8.091 11.525 -32.342 1.00 75.20 H new ATOM 0 HB2 ALA A 24 -7.168 10.031 -32.053 1.00 75.20 H new ATOM 0 HB3 ALA A 24 -6.844 11.481 -31.074 1.00 75.20 H new ATOM 295 N MET A 25 -5.400 13.724 -32.189 1.00 22.23 N ATOM 296 CA MET A 25 -5.297 15.178 -32.158 1.00 12.20 C ATOM 297 C MET A 25 -4.211 15.667 -33.111 1.00 71.21 C ATOM 298 O MET A 25 -4.269 16.791 -33.609 1.00 73.15 O ATOM 299 CB MET A 25 -4.999 15.660 -30.737 1.00 34.02 C ATOM 300 CG MET A 25 -4.281 16.999 -30.687 1.00 32.31 C ATOM 301 SD MET A 25 -4.136 17.647 -29.011 1.00 14.32 S ATOM 302 CE MET A 25 -3.265 16.307 -28.203 1.00 71.22 C ATOM 0 H MET A 25 -4.942 13.252 -31.409 1.00 22.23 H new ATOM 0 HA MET A 25 -6.252 15.591 -32.481 1.00 12.20 H new ATOM 0 HB2 MET A 25 -5.936 15.738 -30.185 1.00 34.02 H new ATOM 0 HB3 MET A 25 -4.391 14.912 -30.228 1.00 34.02 H new ATOM 0 HG2 MET A 25 -3.286 16.889 -31.117 1.00 32.31 H new ATOM 0 HG3 MET A 25 -4.818 17.718 -31.305 1.00 32.31 H new ATOM 0 HE1 MET A 25 -2.852 16.659 -27.257 1.00 71.22 H new ATOM 0 HE2 MET A 25 -3.956 15.486 -28.014 1.00 71.22 H new ATOM 0 HE3 MET A 25 -2.456 15.960 -28.845 1.00 71.22 H new ATOM 312 N SER A 26 -3.221 14.815 -33.360 1.00 13.32 N ATOM 313 CA SER A 26 -2.120 15.162 -34.250 1.00 42.51 C ATOM 314 C SER A 26 -2.577 15.161 -35.706 1.00 3.23 C ATOM 315 O SER A 26 -2.080 15.935 -36.524 1.00 53.22 O ATOM 316 CB SER A 26 -0.960 14.182 -34.067 1.00 3.10 C ATOM 317 OG SER A 26 -0.108 14.591 -33.011 1.00 12.23 O ATOM 0 H SER A 26 -3.159 13.880 -32.958 1.00 13.32 H new ATOM 0 HA SER A 26 -1.782 16.166 -33.994 1.00 42.51 H new ATOM 0 HB2 SER A 26 -1.351 13.186 -33.858 1.00 3.10 H new ATOM 0 HB3 SER A 26 -0.389 14.113 -34.993 1.00 3.10 H new ATOM 0 HG SER A 26 -0.388 14.157 -32.178 1.00 12.23 H new ATOM 323 N ARG A 27 -3.526 14.286 -36.020 1.00 71.15 N ATOM 324 CA ARG A 27 -4.050 14.182 -37.377 1.00 61.10 C ATOM 325 C ARG A 27 -5.470 13.624 -37.370 1.00 71.11 C ATOM 326 O ARG A 27 -5.813 12.783 -36.539 1.00 0.13 O ATOM 327 CB ARG A 27 -3.145 13.291 -38.229 1.00 64.42 C ATOM 328 CG ARG A 27 -2.796 11.967 -37.568 1.00 4.42 C ATOM 329 CD ARG A 27 -1.538 12.083 -36.720 1.00 74.21 C ATOM 330 NE ARG A 27 -0.707 10.886 -36.809 1.00 25.30 N ATOM 331 CZ ARG A 27 0.098 10.625 -37.833 1.00 24.52 C ATOM 332 NH1 ARG A 27 0.180 11.472 -38.849 1.00 60.02 N ATOM 333 NH2 ARG A 27 0.824 9.514 -37.841 1.00 64.21 N ATOM 0 H ARG A 27 -3.948 13.639 -35.354 1.00 71.15 H new ATOM 0 HA ARG A 27 -4.073 15.183 -37.808 1.00 61.10 H new ATOM 0 HB2 ARG A 27 -3.637 13.093 -39.181 1.00 64.42 H new ATOM 0 HB3 ARG A 27 -2.224 13.830 -38.452 1.00 64.42 H new ATOM 0 HG2 ARG A 27 -3.628 11.640 -36.944 1.00 4.42 H new ATOM 0 HG3 ARG A 27 -2.652 11.204 -38.333 1.00 4.42 H new ATOM 0 HD2 ARG A 27 -0.961 12.950 -37.043 1.00 74.21 H new ATOM 0 HD3 ARG A 27 -1.816 12.255 -35.680 1.00 74.21 H new ATOM 0 HE ARG A 27 -0.747 10.213 -36.043 1.00 25.30 H new ATOM 0 HH11 ARG A 27 -0.376 12.327 -38.846 1.00 60.02 H new ATOM 0 HH12 ARG A 27 0.799 11.269 -39.634 1.00 60.02 H new ATOM 0 HH21 ARG A 27 0.764 8.860 -37.061 1.00 64.21 H new ATOM 0 HH22 ARG A 27 1.442 9.314 -38.628 1.00 64.21 H new