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= -0.0451 X(o=-0.045,f=0) USER MOD Single : A 3 MET CE :methyl -114:sc= -3.38! (180deg=-7.63!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 137:sc= -1.86 (180deg=-5.14!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 169:sc= 0 (180deg=-0.194) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N HIS A 2 0.023 1.069 -2.322 1.00 32.41 N ATOM 24 CA HIS A 2 -0.898 1.243 -3.440 1.00 22.52 C ATOM 25 C HIS A 2 -0.199 1.910 -4.620 1.00 51.52 C ATOM 26 O HIS A 2 -0.812 2.156 -5.659 1.00 12.04 O ATOM 27 CB HIS A 2 -2.105 2.076 -3.009 1.00 31.22 C ATOM 28 CG HIS A 2 -3.127 1.296 -2.240 1.00 10.53 C ATOM 29 ND1 HIS A 2 -4.352 1.815 -1.876 1.00 42.01 N ATOM 30 CD2 HIS A 2 -3.101 0.029 -1.766 1.00 74.45 C ATOM 31 CE1 HIS A 2 -5.035 0.901 -1.211 1.00 23.51 C ATOM 32 NE2 HIS A 2 -4.298 -0.193 -1.131 1.00 34.10 N ATOM 0 HA HIS A 2 -1.241 0.257 -3.754 1.00 22.52 H new ATOM 0 HB2 HIS A 2 -1.761 2.910 -2.397 1.00 31.22 H new ATOM 0 HB3 HIS A 2 -2.576 2.503 -3.894 1.00 31.22 H new ATOM 0 HD2 HIS A 2 -2.290 -0.676 -1.868 1.00 74.45 H new ATOM 0 HE1 HIS A 2 -6.027 1.026 -0.802 1.00 23.51 H new ATOM 0 HE2 HIS A 2 -4.574 -1.061 -0.672 1.00 34.10 H new ATOM 40 N MET A 3 1.087 2.202 -4.453 1.00 14.33 N ATOM 41 CA MET A 3 1.868 2.842 -5.505 1.00 22.51 C ATOM 42 C MET A 3 2.015 1.918 -6.710 1.00 54.54 C ATOM 43 O MET A 3 2.092 2.378 -7.850 1.00 22.45 O ATOM 44 CB MET A 3 3.250 3.233 -4.977 1.00 52.21 C ATOM 45 CG MET A 3 3.947 2.119 -4.213 1.00 71.05 C ATOM 46 SD MET A 3 5.400 1.490 -5.076 1.00 20.33 S ATOM 47 CE MET A 3 4.965 -0.238 -5.257 1.00 34.34 C ATOM 0 H MET A 3 1.610 2.006 -3.600 1.00 14.33 H new ATOM 0 HA MET A 3 1.339 3.741 -5.820 1.00 22.51 H new ATOM 0 HB2 MET A 3 3.878 3.535 -5.815 1.00 52.21 H new ATOM 0 HB3 MET A 3 3.149 4.101 -4.325 1.00 52.21 H new ATOM 0 HG2 MET A 3 4.243 2.487 -3.231 1.00 71.05 H new ATOM 0 HG3 MET A 3 3.245 1.302 -4.048 1.00 71.05 H new ATOM 0 HE1 MET A 3 5.647 -0.849 -4.665 1.00 34.34 H new ATOM 0 HE2 MET A 3 3.944 -0.394 -4.910 1.00 34.34 H new ATOM 0 HE3 MET A 3 5.040 -0.524 -6.306 1.00 34.34 H new ATOM 57 N ALA A 4 2.052 0.615 -6.451 1.00 52.54 N ATOM 58 CA ALA A 4 2.187 -0.371 -7.516 1.00 21.44 C ATOM 59 C ALA A 4 0.904 -0.476 -8.334 1.00 4.14 C ATOM 60 O ALA A 4 0.945 -0.636 -9.553 1.00 23.54 O ATOM 61 CB ALA A 4 2.556 -1.728 -6.934 1.00 3.24 C ATOM 0 H ALA A 4 1.990 0.218 -5.513 1.00 52.54 H new ATOM 0 HA ALA A 4 2.985 -0.043 -8.182 1.00 21.44 H new ATOM 0 HB1 ALA A 4 2.654 -2.455 -7.740 1.00 3.24 H new ATOM 0 HB2 ALA A 4 3.503 -1.649 -6.399 1.00 3.24 H new ATOM 0 HB3 ALA A 4 1.776 -2.053 -6.245 1.00 3.24 H new ATOM 67 N GLY A 5 -0.235 -0.384 -7.654 1.00 21.50 N ATOM 68 CA GLY A 5 -1.514 -0.472 -8.334 1.00 43.14 C ATOM 69 C GLY A 5 -1.821 0.767 -9.152 1.00 71.33 C ATOM 70 O GLY A 5 -2.235 0.669 -10.307 1.00 13.20 O ATOM 0 H GLY A 5 -0.295 -0.250 -6.645 1.00 21.50 H new ATOM 0 HA2 GLY A 5 -1.516 -1.345 -8.987 1.00 43.14 H new ATOM 0 HA3 GLY A 5 -2.304 -0.623 -7.598 1.00 43.14 H new ATOM 74 N ALA A 6 -1.620 1.935 -8.552 1.00 44.22 N ATOM 75 CA ALA A 6 -1.878 3.198 -9.233 1.00 2.13 C ATOM 76 C ALA A 6 -0.895 3.415 -10.379 1.00 34.02 C ATOM 77 O ALA A 6 -1.257 3.952 -11.425 1.00 60.14 O ATOM 78 CB ALA A 6 -1.804 4.354 -8.246 1.00 72.01 C ATOM 0 H ALA A 6 -1.279 2.033 -7.596 1.00 44.22 H new ATOM 0 HA ALA A 6 -2.883 3.157 -9.654 1.00 2.13 H new ATOM 0 HB1 ALA A 6 -1.999 5.291 -8.768 1.00 72.01 H new ATOM 0 HB2 ALA A 6 -2.550 4.213 -7.464 1.00 72.01 H new ATOM 0 HB3 ALA A 6 -0.811 4.387 -7.799 1.00 72.01 H new ATOM 84 N ALA A 7 0.348 2.995 -10.173 1.00 65.43 N ATOM 85 CA ALA A 7 1.382 3.142 -11.190 1.00 64.11 C ATOM 86 C ALA A 7 1.140 2.195 -12.361 1.00 0.13 C ATOM 87 O ALA A 7 1.316 2.569 -13.520 1.00 22.51 O ATOM 88 CB ALA A 7 2.757 2.895 -10.585 1.00 55.42 C ATOM 0 H ALA A 7 0.664 2.550 -9.311 1.00 65.43 H new ATOM 0 HA ALA A 7 1.341 4.163 -11.568 1.00 64.11 H new ATOM 0 HB1 ALA A 7 3.519 3.008 -11.356 1.00 55.42 H new ATOM 0 HB2 ALA A 7 2.938 3.615 -9.787 1.00 55.42 H new ATOM 0 HB3 ALA A 7 2.799 1.885 -10.178 1.00 55.42 H new ATOM 94 N ALA A 8 0.736 0.968 -12.049 1.00 72.03 N ATOM 95 CA ALA A 8 0.468 -0.032 -13.076 1.00 2.33 C ATOM 96 C ALA A 8 -0.729 0.367 -13.931 1.00 54.14 C ATOM 97 O ALA A 8 -0.677 0.301 -15.159 1.00 65.21 O ATOM 98 CB ALA A 8 0.234 -1.393 -12.438 1.00 72.12 C ATOM 0 H ALA A 8 0.587 0.642 -11.094 1.00 72.03 H new ATOM 0 HA ALA A 8 1.341 -0.093 -13.726 1.00 2.33 H new ATOM 0 HB1 ALA A 8 0.035 -2.130 -13.216 1.00 72.12 H new ATOM 0 HB2 ALA A 8 1.120 -1.689 -11.876 1.00 72.12 H new ATOM 0 HB3 ALA A 8 -0.621 -1.337 -11.764 1.00 72.12 H new ATOM 104 N ALA A 9 -1.808 0.781 -13.275 1.00 34.41 N ATOM 105 CA ALA A 9 -3.019 1.191 -13.976 1.00 44.21 C ATOM 106 C ALA A 9 -2.803 2.504 -14.721 1.00 43.10 C ATOM 107 O ALA A 9 -3.321 2.698 -15.820 1.00 14.35 O ATOM 108 CB ALA A 9 -4.177 1.321 -12.998 1.00 2.30 C ATOM 0 H ALA A 9 -1.868 0.841 -12.259 1.00 34.41 H new ATOM 0 HA ALA A 9 -3.263 0.423 -14.710 1.00 44.21 H new ATOM 0 HB1 ALA A 9 -5.074 1.628 -13.535 1.00 2.30 H new ATOM 0 HB2 ALA A 9 -4.354 0.360 -12.514 1.00 2.30 H new ATOM 0 HB3 ALA A 9 -3.933 2.068 -12.243 1.00 2.30 H new ATOM 114 N GLY A 10 -2.034 3.404 -14.115 1.00 23.20 N ATOM 115 CA GLY A 10 -1.764 4.688 -14.736 1.00 21.54 C ATOM 116 C GLY A 10 -0.809 4.576 -15.907 1.00 64.32 C ATOM 117 O GLY A 10 -0.946 5.291 -16.899 1.00 41.11 O ATOM 0 H GLY A 10 -1.593 3.267 -13.205 1.00 23.20 H new ATOM 0 HA2 GLY A 10 -2.701 5.128 -15.076 1.00 21.54 H new ATOM 0 HA3 GLY A 10 -1.345 5.367 -13.993 1.00 21.54 H new ATOM 121 N ALA A 11 0.163 3.677 -15.792 1.00 64.35 N ATOM 122 CA ALA A 11 1.145 3.474 -16.851 1.00 20.33 C ATOM 123 C ALA A 11 0.509 2.818 -18.072 1.00 14.15 C ATOM 124 O ALA A 11 0.770 3.213 -19.208 1.00 30.11 O ATOM 125 CB ALA A 11 2.304 2.631 -16.341 1.00 23.54 C ATOM 0 H ALA A 11 0.292 3.078 -14.977 1.00 64.35 H new ATOM 0 HA ALA A 11 1.524 4.450 -17.152 1.00 20.33 H new ATOM 0 HB1 ALA A 11 3.029 2.487 -17.142 1.00 23.54 H new ATOM 0 HB2 ALA A 11 2.783 3.139 -15.504 1.00 23.54 H new ATOM 0 HB3 ALA A 11 1.931 1.661 -16.011 1.00 23.54 H new ATOM 131 N VAL A 12 -0.328 1.814 -17.830 1.00 21.45 N ATOM 132 CA VAL A 12 -1.002 1.103 -18.910 1.00 11.15 C ATOM 133 C VAL A 12 -1.974 2.018 -19.647 1.00 22.14 C ATOM 134 O VAL A 12 -1.905 2.161 -20.867 1.00 64.54 O ATOM 135 CB VAL A 12 -1.769 -0.124 -18.381 1.00 53.53 C ATOM 136 CG1 VAL A 12 -0.802 -1.231 -17.992 1.00 33.15 C ATOM 137 CG2 VAL A 12 -2.650 0.266 -17.203 1.00 63.14 C ATOM 0 H VAL A 12 -0.556 1.475 -16.895 1.00 21.45 H new ATOM 0 HA VAL A 12 -0.228 0.768 -19.601 1.00 11.15 H new ATOM 0 HB VAL A 12 -2.412 -0.500 -19.177 1.00 53.53 H new ATOM 0 HG11 VAL A 12 -1.362 -2.089 -17.621 1.00 33.15 H new ATOM 0 HG12 VAL A 12 -0.219 -1.528 -18.864 1.00 33.15 H new ATOM 0 HG13 VAL A 12 -0.131 -0.871 -17.212 1.00 33.15 H new ATOM 0 HG21 VAL A 12 -3.185 -0.613 -16.842 1.00 63.14 H new ATOM 0 HG22 VAL A 12 -2.030 0.668 -16.402 1.00 63.14 H new ATOM 0 HG23 VAL A 12 -3.368 1.022 -17.520 1.00 63.14 H new ATOM 147 N VAL A 13 -2.880 2.637 -18.896 1.00 41.04 N ATOM 148 CA VAL A 13 -3.866 3.540 -19.478 1.00 3.21 C ATOM 149 C VAL A 13 -3.191 4.728 -20.154 1.00 51.41 C ATOM 150 O VAL A 13 -3.609 5.166 -21.225 1.00 51.30 O ATOM 151 CB VAL A 13 -4.848 4.060 -18.412 1.00 13.12 C ATOM 152 CG1 VAL A 13 -5.890 4.970 -19.044 1.00 53.13 C ATOM 153 CG2 VAL A 13 -5.512 2.898 -17.688 1.00 0.51 C ATOM 0 H VAL A 13 -2.951 2.530 -17.884 1.00 41.04 H new ATOM 0 HA VAL A 13 -4.419 2.968 -20.223 1.00 3.21 H new ATOM 0 HB VAL A 13 -4.288 4.642 -17.680 1.00 13.12 H new ATOM 0 HG11 VAL A 13 -6.575 5.328 -18.275 1.00 53.13 H new ATOM 0 HG12 VAL A 13 -5.394 5.820 -19.512 1.00 53.13 H new ATOM 0 HG13 VAL A 13 -6.448 4.415 -19.798 1.00 53.13 H new ATOM 0 HG21 VAL A 13 -6.203 3.284 -16.938 1.00 0.51 H new ATOM 0 HG22 VAL A 13 -6.059 2.287 -18.406 1.00 0.51 H new ATOM 0 HG23 VAL A 13 -4.750 2.290 -17.201 1.00 0.51 H new ATOM 163 N GLY A 14 -2.143 5.246 -19.521 1.00 0.44 N ATOM 164 CA GLY A 14 -1.426 6.379 -20.076 1.00 12.52 C ATOM 165 C GLY A 14 -0.752 6.050 -21.393 1.00 12.20 C ATOM 166 O GLY A 14 -0.623 6.909 -22.264 1.00 40.30 O ATOM 0 H GLY A 14 -1.778 4.901 -18.633 1.00 0.44 H new ATOM 0 HA2 GLY A 14 -2.119 7.207 -20.223 1.00 12.52 H new ATOM 0 HA3 GLY A 14 -0.675 6.715 -19.361 1.00 12.52 H new ATOM 170 N GLY A 15 -0.319 4.801 -21.539 1.00 14.41 N ATOM 171 CA GLY A 15 0.342 4.383 -22.761 1.00 55.44 C ATOM 172 C GLY A 15 -0.616 4.280 -23.932 1.00 30.01 C ATOM 173 O GLY A 15 -0.357 4.825 -25.006 1.00 11.44 O ATOM 0 H GLY A 15 -0.414 4.072 -20.832 1.00 14.41 H new ATOM 0 HA2 GLY A 15 1.133 5.093 -23.004 1.00 55.44 H new ATOM 0 HA3 GLY A 15 0.819 3.416 -22.600 1.00 55.44 H new ATOM 177 N LEU A 16 -1.725 3.577 -23.727 1.00 4.51 N ATOM 178 CA LEU A 16 -2.724 3.402 -24.775 1.00 13.52 C ATOM 179 C LEU A 16 -3.478 4.703 -25.031 1.00 13.52 C ATOM 180 O LEU A 16 -3.748 5.061 -26.176 1.00 50.55 O ATOM 181 CB LEU A 16 -3.708 2.297 -24.389 1.00 34.14 C ATOM 182 CG LEU A 16 -4.399 2.456 -23.034 1.00 11.23 C ATOM 183 CD1 LEU A 16 -5.877 2.764 -23.221 1.00 23.53 C ATOM 184 CD2 LEU A 16 -4.216 1.203 -22.191 1.00 23.51 C ATOM 0 H LEU A 16 -1.955 3.119 -22.845 1.00 4.51 H new ATOM 0 HA LEU A 16 -2.207 3.116 -25.691 1.00 13.52 H new ATOM 0 HB2 LEU A 16 -4.475 2.236 -25.161 1.00 34.14 H new ATOM 0 HB3 LEU A 16 -3.175 1.346 -24.393 1.00 34.14 H new ATOM 0 HG LEU A 16 -3.938 3.293 -22.509 1.00 11.23 H new ATOM 0 HD11 LEU A 16 -6.352 2.874 -22.246 1.00 23.53 H new ATOM 0 HD12 LEU A 16 -5.987 3.690 -23.785 1.00 23.53 H new ATOM 0 HD13 LEU A 16 -6.352 1.949 -23.766 1.00 23.53 H new ATOM 0 HD21 LEU A 16 -4.714 1.335 -21.231 1.00 23.51 H new ATOM 0 HD22 LEU A 16 -4.649 0.348 -22.711 1.00 23.51 H new ATOM 0 HD23 LEU A 16 -3.153 1.027 -22.027 1.00 23.51 H new ATOM 196 N GLY A 17 -3.814 5.409 -23.955 1.00 33.43 N ATOM 197 CA GLY A 17 -4.532 6.663 -24.084 1.00 40.33 C ATOM 198 C GLY A 17 -3.683 7.756 -24.703 1.00 63.32 C ATOM 199 O GLY A 17 -4.164 8.536 -25.524 1.00 64.52 O ATOM 0 H GLY A 17 -3.601 5.134 -22.996 1.00 33.43 H new ATOM 0 HA2 GLY A 17 -5.421 6.508 -24.695 1.00 40.33 H new ATOM 0 HA3 GLY A 17 -4.873 6.986 -23.100 1.00 40.33 H new ATOM 203 N GLY A 18 -2.415 7.814 -24.307 1.00 63.30 N ATOM 204 CA GLY A 18 -1.517 8.824 -24.837 1.00 74.41 C ATOM 205 C GLY A 18 -1.223 8.622 -26.310 1.00 64.42 C ATOM 206 O GLY A 18 -1.008 9.586 -27.045 1.00 61.33 O ATOM 0 H GLY A 18 -1.993 7.180 -23.629 1.00 63.30 H new ATOM 0 HA2 GLY A 18 -1.957 9.810 -24.689 1.00 74.41 H new ATOM 0 HA3 GLY A 18 -0.582 8.805 -24.277 1.00 74.41 H new ATOM 210 N TYR A 19 -1.210 7.366 -26.743 1.00 35.35 N ATOM 211 CA TYR A 19 -0.936 7.040 -28.137 1.00 25.01 C ATOM 212 C TYR A 19 -2.101 7.450 -29.032 1.00 43.22 C ATOM 213 O TYR A 19 -1.942 8.263 -29.942 1.00 72.05 O ATOM 214 CB TYR A 19 -0.664 5.542 -28.289 1.00 1.33 C ATOM 215 CG TYR A 19 -0.418 5.113 -29.717 1.00 41.35 C ATOM 216 CD1 TYR A 19 -0.106 6.045 -30.700 1.00 24.04 C ATOM 217 CD2 TYR A 19 -0.497 3.776 -30.085 1.00 60.40 C ATOM 218 CE1 TYR A 19 0.119 5.657 -32.006 1.00 40.44 C ATOM 219 CE2 TYR A 19 -0.272 3.379 -31.389 1.00 74.41 C ATOM 220 CZ TYR A 19 0.035 4.323 -32.346 1.00 52.21 C ATOM 221 OH TYR A 19 0.259 3.933 -33.646 1.00 63.14 O ATOM 0 H TYR A 19 -1.386 6.557 -26.148 1.00 35.35 H new ATOM 0 HA TYR A 19 -0.051 7.596 -28.446 1.00 25.01 H new ATOM 0 HB2 TYR A 19 0.203 5.276 -27.684 1.00 1.33 H new ATOM 0 HB3 TYR A 19 -1.513 4.985 -27.892 1.00 1.33 H new ATOM 0 HD1 TYR A 19 -0.038 7.091 -30.438 1.00 24.04 H new ATOM 0 HD2 TYR A 19 -0.739 3.034 -29.339 1.00 60.40 H new ATOM 0 HE1 TYR A 19 0.360 6.394 -32.757 1.00 40.44 H new ATOM 0 HE2 TYR A 19 -0.336 2.335 -31.657 1.00 74.41 H new ATOM 0 HH TYR A 19 0.162 2.960 -33.717 1.00 63.14 H new ATOM 231 N MET A 20 -3.272 6.882 -28.765 1.00 61.55 N ATOM 232 CA MET A 20 -4.465 7.189 -29.545 1.00 74.22 C ATOM 233 C MET A 20 -4.693 8.695 -29.620 1.00 44.34 C ATOM 234 O MET A 20 -4.700 9.279 -30.705 1.00 61.22 O ATOM 235 CB MET A 20 -5.690 6.506 -28.933 1.00 12.50 C ATOM 236 CG MET A 20 -5.778 6.657 -27.423 1.00 33.21 C ATOM 237 SD MET A 20 -6.834 5.409 -26.661 1.00 43.10 S ATOM 238 CE MET A 20 -6.126 3.909 -27.337 1.00 75.22 C ATOM 0 H MET A 20 -3.420 6.207 -28.015 1.00 61.55 H new ATOM 0 HA MET A 20 -4.314 6.811 -30.556 1.00 74.22 H new ATOM 0 HB2 MET A 20 -6.591 6.921 -29.385 1.00 12.50 H new ATOM 0 HB3 MET A 20 -5.668 5.445 -29.183 1.00 12.50 H new ATOM 0 HG2 MET A 20 -4.777 6.591 -26.996 1.00 33.21 H new ATOM 0 HG3 MET A 20 -6.162 7.648 -27.183 1.00 33.21 H new ATOM 0 HE1 MET A 20 -6.048 3.157 -26.552 1.00 75.22 H new ATOM 0 HE2 MET A 20 -6.764 3.534 -28.137 1.00 75.22 H new ATOM 0 HE3 MET A 20 -5.134 4.122 -27.735 1.00 75.22 H new ATOM 248 N LEU A 21 -4.878 9.320 -28.463 1.00 30.44 N ATOM 249 CA LEU A 21 -5.106 10.759 -28.397 1.00 41.15 C ATOM 250 C LEU A 21 -3.909 11.525 -28.951 1.00 3.54 C ATOM 251 O LEU A 21 -4.046 12.651 -29.427 1.00 42.24 O ATOM 252 CB LEU A 21 -5.378 11.187 -26.954 1.00 43.54 C ATOM 253 CG LEU A 21 -6.703 11.909 -26.707 1.00 30.23 C ATOM 254 CD1 LEU A 21 -6.789 13.172 -27.549 1.00 4.22 C ATOM 255 CD2 LEU A 21 -7.876 10.986 -27.005 1.00 11.42 C ATOM 0 H LEU A 21 -4.875 8.852 -27.557 1.00 30.44 H new ATOM 0 HA LEU A 21 -5.978 10.993 -29.008 1.00 41.15 H new ATOM 0 HB2 LEU A 21 -5.347 10.300 -26.321 1.00 43.54 H new ATOM 0 HB3 LEU A 21 -4.566 11.838 -26.630 1.00 43.54 H new ATOM 0 HG LEU A 21 -6.748 12.195 -25.656 1.00 30.23 H new ATOM 0 HD11 LEU A 21 -7.739 13.672 -27.359 1.00 4.22 H new ATOM 0 HD12 LEU A 21 -5.969 13.840 -27.287 1.00 4.22 H new ATOM 0 HD13 LEU A 21 -6.721 12.911 -28.605 1.00 4.22 H new ATOM 0 HD21 LEU A 21 -8.811 11.516 -26.824 1.00 11.42 H new ATOM 0 HD22 LEU A 21 -7.834 10.669 -28.047 1.00 11.42 H new ATOM 0 HD23 LEU A 21 -7.824 10.111 -26.358 1.00 11.42 H new ATOM 267 N GLY A 22 -2.734 10.906 -28.885 1.00 70.20 N ATOM 268 CA GLY A 22 -1.530 11.544 -29.385 1.00 20.44 C ATOM 269 C GLY A 22 -1.490 11.602 -30.899 1.00 15.12 C ATOM 270 O GLY A 22 -1.307 12.671 -31.481 1.00 14.11 O ATOM 0 H GLY A 22 -2.594 9.974 -28.494 1.00 70.20 H new ATOM 0 HA2 GLY A 22 -1.465 12.555 -28.984 1.00 20.44 H new ATOM 0 HA3 GLY A 22 -0.657 11.001 -29.022 1.00 20.44 H new ATOM 274 N SER A 23 -1.661 10.450 -31.539 1.00 21.43 N ATOM 275 CA SER A 23 -1.638 10.373 -32.995 1.00 14.03 C ATOM 276 C SER A 23 -2.919 10.951 -33.589 1.00 11.10 C ATOM 277 O SER A 23 -2.915 11.487 -34.697 1.00 15.24 O ATOM 278 CB SER A 23 -1.462 8.922 -33.448 1.00 0.45 C ATOM 279 OG SER A 23 -2.443 8.564 -34.405 1.00 52.11 O ATOM 0 H SER A 23 -1.817 9.557 -31.072 1.00 21.43 H new ATOM 0 HA SER A 23 -0.793 10.962 -33.352 1.00 14.03 H new ATOM 0 HB2 SER A 23 -0.468 8.789 -33.875 1.00 0.45 H new ATOM 0 HB3 SER A 23 -1.531 8.258 -32.586 1.00 0.45 H new ATOM 0 HG SER A 23 -2.308 7.633 -34.680 1.00 52.11 H new ATOM 285 N ALA A 24 -4.014 10.837 -32.844 1.00 4.43 N ATOM 286 CA ALA A 24 -5.301 11.350 -33.295 1.00 35.23 C ATOM 287 C ALA A 24 -5.266 12.867 -33.447 1.00 31.34 C ATOM 288 O ALA A 24 -5.757 13.412 -34.434 1.00 41.44 O ATOM 289 CB ALA A 24 -6.401 10.940 -32.326 1.00 50.01 C ATOM 0 H ALA A 24 -4.035 10.394 -31.926 1.00 4.43 H new ATOM 0 HA ALA A 24 -5.513 10.919 -34.273 1.00 35.23 H new ATOM 0 HB1 ALA A 24 -7.357 11.330 -32.675 1.00 50.01 H new ATOM 0 HB2 ALA A 24 -6.451 9.853 -32.271 1.00 50.01 H new ATOM 0 HB3 ALA A 24 -6.184 11.344 -31.337 1.00 50.01 H new ATOM 295 N MET A 25 -4.683 13.542 -32.462 1.00 20.04 N ATOM 296 CA MET A 25 -4.584 14.997 -32.487 1.00 63.31 C ATOM 297 C MET A 25 -3.447 15.448 -33.399 1.00 12.11 C ATOM 298 O MET A 25 -3.463 16.563 -33.920 1.00 44.11 O ATOM 299 CB MET A 25 -4.365 15.539 -31.073 1.00 50.24 C ATOM 300 CG MET A 25 -5.532 16.360 -30.550 1.00 54.44 C ATOM 301 SD MET A 25 -5.687 16.283 -28.756 1.00 33.23 S ATOM 302 CE MET A 25 -4.052 16.811 -28.252 1.00 2.25 C ATOM 0 H MET A 25 -4.272 13.105 -31.637 1.00 20.04 H new ATOM 0 HA MET A 25 -5.520 15.394 -32.879 1.00 63.31 H new ATOM 0 HB2 MET A 25 -4.187 14.704 -30.396 1.00 50.24 H new ATOM 0 HB3 MET A 25 -3.465 16.154 -31.064 1.00 50.24 H new ATOM 0 HG2 MET A 25 -5.406 17.399 -30.856 1.00 54.44 H new ATOM 0 HG3 MET A 25 -6.455 16.003 -31.006 1.00 54.44 H new ATOM 0 HE1 MET A 25 -4.046 17.003 -27.179 1.00 2.25 H new ATOM 0 HE2 MET A 25 -3.329 16.029 -28.484 1.00 2.25 H new ATOM 0 HE3 MET A 25 -3.784 17.723 -28.786 1.00 2.25 H new ATOM 312 N SER A 26 -2.463 14.575 -33.587 1.00 3.02 N ATOM 313 CA SER A 26 -1.316 14.886 -34.432 1.00 72.05 C ATOM 314 C SER A 26 -1.716 14.901 -35.905 1.00 5.11 C ATOM 315 O SER A 26 -1.113 15.605 -36.716 1.00 23.44 O ATOM 316 CB SER A 26 -0.197 13.867 -34.206 1.00 55.22 C ATOM 317 OG SER A 26 0.581 13.696 -35.378 1.00 3.33 O ATOM 0 H SER A 26 -2.437 13.647 -33.166 1.00 3.02 H new ATOM 0 HA SER A 26 -0.954 15.878 -34.161 1.00 72.05 H new ATOM 0 HB2 SER A 26 0.441 14.199 -33.387 1.00 55.22 H new ATOM 0 HB3 SER A 26 -0.627 12.911 -33.908 1.00 55.22 H new ATOM 0 HG SER A 26 1.290 13.041 -35.207 1.00 3.33 H new ATOM 323 N ARG A 27 -2.736 14.120 -36.243 1.00 20.43 N ATOM 324 CA ARG A 27 -3.216 14.041 -37.617 1.00 50.31 C ATOM 325 C ARG A 27 -3.251 15.425 -38.260 1.00 61.55 C ATOM 326 O ARG A 27 -3.656 16.402 -37.631 1.00 41.25 O ATOM 327 CB ARG A 27 -4.610 13.413 -37.658 1.00 32.11 C ATOM 328 CG ARG A 27 -4.676 12.035 -37.021 1.00 22.54 C ATOM 329 CD ARG A 27 -3.538 11.145 -37.498 1.00 55.22 C ATOM 330 NE ARG A 27 -3.451 11.104 -38.955 1.00 71.34 N ATOM 331 CZ ARG A 27 -2.626 10.302 -39.620 1.00 32.24 C ATOM 332 NH1 ARG A 27 -1.822 9.479 -38.960 1.00 75.13 N ATOM 333 NH2 ARG A 27 -2.605 10.322 -40.946 1.00 63.32 N ATOM 0 H ARG A 27 -3.246 13.532 -35.584 1.00 20.43 H new ATOM 0 HA ARG A 27 -2.526 13.413 -38.181 1.00 50.31 H new ATOM 0 HB2 ARG A 27 -5.312 14.073 -37.149 1.00 32.11 H new ATOM 0 HB3 ARG A 27 -4.936 13.340 -38.696 1.00 32.11 H new ATOM 0 HG2 ARG A 27 -4.633 12.132 -35.936 1.00 22.54 H new ATOM 0 HG3 ARG A 27 -5.631 11.567 -37.262 1.00 22.54 H new ATOM 0 HD2 ARG A 27 -2.596 11.510 -37.088 1.00 55.22 H new ATOM 0 HD3 ARG A 27 -3.682 10.135 -37.115 1.00 55.22 H new ATOM 0 HE ARG A 27 -4.057 11.725 -39.492 1.00 71.34 H new ATOM 0 HH11 ARG A 27 -1.836 9.461 -37.940 1.00 75.13 H new ATOM 0 HH12 ARG A 27 -1.190 8.864 -39.472 1.00 75.13 H new ATOM 0 HH21 ARG A 27 -3.222 10.953 -41.456 1.00 63.32 H new ATOM 0 HH22 ARG A 27 -1.971 9.706 -41.455 1.00 63.32 H new