USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 156 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 48:sc= 0.0378 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc=-0.00954 X(o=-0.0095,f=-0.24) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N LYS A 3 -0.341 13.643 -4.053 1.00 2.02 N ATOM 32 CA LYS A 3 0.002 15.023 -3.752 1.00 72.23 C ATOM 33 C LYS A 3 1.431 15.302 -4.220 1.00 44.23 C ATOM 34 O LYS A 3 1.645 16.097 -5.134 1.00 51.05 O ATOM 35 CB LYS A 3 -0.229 15.322 -2.270 1.00 33.54 C ATOM 36 CG LYS A 3 -0.388 16.825 -2.031 1.00 63.44 C ATOM 37 CD LYS A 3 -1.760 17.312 -2.499 1.00 53.35 C ATOM 38 CE LYS A 3 -2.873 16.398 -1.982 1.00 43.02 C ATOM 39 NZ LYS A 3 -4.180 17.090 -2.038 1.00 21.14 N ATOM 0 HA LYS A 3 -0.651 15.705 -4.296 1.00 72.23 H new ATOM 0 HB2 LYS A 3 -1.121 14.799 -1.925 1.00 33.54 H new ATOM 0 HB3 LYS A 3 0.609 14.944 -1.684 1.00 33.54 H new ATOM 0 HG2 LYS A 3 -0.263 17.043 -0.970 1.00 63.44 H new ATOM 0 HG3 LYS A 3 0.395 17.366 -2.562 1.00 63.44 H new ATOM 0 HD2 LYS A 3 -1.928 18.330 -2.147 1.00 53.35 H new ATOM 0 HD3 LYS A 3 -1.787 17.343 -3.588 1.00 53.35 H new ATOM 0 HE2 LYS A 3 -2.911 15.487 -2.580 1.00 43.02 H new ATOM 0 HE3 LYS A 3 -2.658 16.097 -0.957 1.00 43.02 H new ATOM 0 HZ1 LYS A 3 -4.924 16.456 -1.684 1.00 21.14 H new ATOM 0 HZ2 LYS A 3 -4.145 17.946 -1.449 1.00 21.14 H new ATOM 0 HZ3 LYS A 3 -4.391 17.355 -3.021 1.00 21.14 H new ATOM 52 N TRP A 4 2.374 14.633 -3.572 1.00 54.12 N ATOM 53 CA TRP A 4 3.777 14.799 -3.911 1.00 11.54 C ATOM 54 C TRP A 4 4.503 13.496 -3.572 1.00 74.21 C ATOM 55 O TRP A 4 3.873 12.513 -3.185 1.00 34.03 O ATOM 56 CB TRP A 4 4.372 16.017 -3.200 1.00 33.21 C ATOM 57 CG TRP A 4 3.852 16.221 -1.775 1.00 50.15 C ATOM 58 CD1 TRP A 4 2.926 17.092 -1.352 1.00 53.12 C ATOM 59 CD2 TRP A 4 4.269 15.501 -0.596 1.00 61.24 C ATOM 60 NE1 TRP A 4 2.716 16.986 0.008 1.00 41.42 N ATOM 61 CE2 TRP A 4 3.559 15.988 0.482 1.00 71.21 C ATOM 62 CE3 TRP A 4 5.215 14.472 -0.446 1.00 60.42 C ATOM 63 CZ2 TRP A 4 3.720 15.506 1.787 1.00 51.25 C ATOM 64 CZ3 TRP A 4 5.364 14.001 0.864 1.00 3.10 C ATOM 65 CH2 TRP A 4 4.657 14.481 1.960 1.00 21.13 C ATOM 0 H TRP A 4 2.193 13.975 -2.814 1.00 54.12 H new ATOM 0 HA TRP A 4 3.896 14.996 -4.976 1.00 11.54 H new ATOM 0 HB2 TRP A 4 5.457 15.913 -3.169 1.00 33.21 H new ATOM 0 HB3 TRP A 4 4.154 16.910 -3.787 1.00 33.21 H new ATOM 0 HD1 TRP A 4 2.409 17.789 -1.994 1.00 53.12 H new ATOM 0 HE1 TRP A 4 2.062 17.538 0.563 1.00 41.42 H new ATOM 0 HE3 TRP A 4 5.782 14.076 -1.276 1.00 60.42 H new ATOM 0 HZ2 TRP A 4 3.152 15.904 2.615 1.00 51.25 H new ATOM 0 HZ3 TRP A 4 6.078 13.209 1.035 1.00 3.10 H new ATOM 0 HH2 TRP A 4 4.830 14.065 2.941 1.00 21.13 H new ATOM 76 N THR A 5 5.818 13.530 -3.731 1.00 34.44 N ATOM 77 CA THR A 5 6.636 12.363 -3.447 1.00 31.15 C ATOM 78 C THR A 5 7.952 12.782 -2.789 1.00 11.05 C ATOM 79 O THR A 5 8.843 13.307 -3.454 1.00 1.41 O ATOM 80 CB THR A 5 6.829 11.591 -4.753 1.00 53.14 C ATOM 81 OG1 THR A 5 6.999 12.609 -5.736 1.00 14.11 O ATOM 82 CG2 THR A 5 5.560 10.857 -5.193 1.00 10.33 C ATOM 0 H THR A 5 6.337 14.347 -4.053 1.00 34.44 H new ATOM 0 HA THR A 5 6.147 11.702 -2.732 1.00 31.15 H new ATOM 0 HB THR A 5 7.641 10.873 -4.633 1.00 53.14 H new ATOM 0 HG1 THR A 5 7.658 13.262 -5.420 1.00 14.11 H new ATOM 0 HG21 THR A 5 5.752 10.325 -6.125 1.00 10.33 H new ATOM 0 HG22 THR A 5 5.266 10.144 -4.422 1.00 10.33 H new ATOM 0 HG23 THR A 5 4.757 11.578 -5.345 1.00 10.33 H new ATOM 90 N TYR A 6 8.032 12.534 -1.490 1.00 23.14 N ATOM 91 CA TYR A 6 9.225 12.879 -0.734 1.00 73.11 C ATOM 92 C TYR A 6 10.187 11.692 -0.657 1.00 2.14 C ATOM 93 O TYR A 6 11.312 11.767 -1.149 1.00 52.23 O ATOM 94 CB TYR A 6 8.745 13.224 0.677 1.00 34.10 C ATOM 95 CG TYR A 6 9.788 13.949 1.529 1.00 12.22 C ATOM 96 CD1 TYR A 6 10.302 15.159 1.109 1.00 14.43 C ATOM 97 CD2 TYR A 6 10.215 13.393 2.718 1.00 42.41 C ATOM 98 CE1 TYR A 6 11.283 15.842 1.911 1.00 5.14 C ATOM 99 CE2 TYR A 6 11.197 14.076 3.520 1.00 1.11 C ATOM 100 CZ TYR A 6 11.683 15.267 3.077 1.00 32.32 C ATOM 101 OH TYR A 6 12.610 15.912 3.835 1.00 61.52 O ATOM 0 H TYR A 6 7.291 12.098 -0.941 1.00 23.14 H new ATOM 0 HA TYR A 6 9.755 13.705 -1.209 1.00 73.11 H new ATOM 0 HB2 TYR A 6 7.854 13.847 0.604 1.00 34.10 H new ATOM 0 HB3 TYR A 6 8.451 12.305 1.185 1.00 34.10 H new ATOM 0 HD1 TYR A 6 9.968 15.594 0.178 1.00 14.43 H new ATOM 0 HD2 TYR A 6 9.813 12.446 3.047 1.00 42.41 H new ATOM 0 HE1 TYR A 6 11.692 16.790 1.594 1.00 5.14 H new ATOM 0 HE2 TYR A 6 11.540 13.652 4.452 1.00 1.11 H new ATOM 0 HH TYR A 6 12.799 15.385 4.639 1.00 61.52 H new ATOM 111 N ASN A 7 9.710 10.624 -0.034 1.00 44.22 N ATOM 112 CA ASN A 7 10.515 9.423 0.114 1.00 13.12 C ATOM 113 C ASN A 7 9.760 8.232 -0.480 1.00 14.42 C ATOM 114 O ASN A 7 9.387 7.307 0.240 1.00 2.21 O ATOM 115 CB ASN A 7 10.788 9.122 1.589 1.00 34.31 C ATOM 116 CG ASN A 7 12.087 8.332 1.756 1.00 4.20 C ATOM 117 OD1 ASN A 7 12.260 7.250 1.220 1.00 31.21 O ATOM 118 ND2 ASN A 7 12.990 8.932 2.527 1.00 15.23 N ATOM 0 H ASN A 7 8.777 10.565 0.374 1.00 44.22 H new ATOM 0 HA ASN A 7 11.461 9.585 -0.402 1.00 13.12 H new ATOM 0 HB2 ASN A 7 10.851 10.055 2.149 1.00 34.31 H new ATOM 0 HB3 ASN A 7 9.957 8.555 2.008 1.00 34.31 H new ATOM 0 HD21 ASN A 7 13.891 8.486 2.699 1.00 15.23 H new ATOM 0 HD22 ASN A 7 12.782 9.838 2.946 1.00 15.23 H new ATOM 125 N GLY A 8 9.556 8.294 -1.788 1.00 1.35 N ATOM 126 CA GLY A 8 8.852 7.233 -2.487 1.00 22.45 C ATOM 127 C GLY A 8 7.482 6.975 -1.856 1.00 2.32 C ATOM 128 O GLY A 8 7.034 5.832 -1.782 1.00 12.34 O ATOM 0 H GLY A 8 9.866 9.063 -2.382 1.00 1.35 H new ATOM 0 HA2 GLY A 8 8.728 7.503 -3.536 1.00 22.45 H new ATOM 0 HA3 GLY A 8 9.446 6.319 -2.461 1.00 22.45 H new ATOM 132 N ILE A 9 6.855 8.057 -1.417 1.00 44.14 N ATOM 133 CA ILE A 9 5.546 7.963 -0.795 1.00 74.24 C ATOM 134 C ILE A 9 4.678 9.132 -1.265 1.00 13.24 C ATOM 135 O ILE A 9 5.182 10.230 -1.498 1.00 32.33 O ATOM 136 CB ILE A 9 5.680 7.869 0.726 1.00 64.43 C ATOM 137 CG1 ILE A 9 6.746 8.837 1.243 1.00 64.22 C ATOM 138 CG2 ILE A 9 5.953 6.428 1.164 1.00 44.23 C ATOM 139 CD1 ILE A 9 6.483 10.259 0.744 1.00 2.23 C ATOM 0 H ILE A 9 7.230 9.003 -1.480 1.00 44.14 H new ATOM 0 HA ILE A 9 5.043 7.047 -1.104 1.00 74.24 H new ATOM 0 HB ILE A 9 4.731 8.167 1.172 1.00 64.43 H new ATOM 0 HG12 ILE A 9 6.755 8.826 2.333 1.00 64.22 H new ATOM 0 HG13 ILE A 9 7.732 8.508 0.913 1.00 64.22 H new ATOM 0 HG21 ILE A 9 6.044 6.389 2.249 1.00 44.23 H new ATOM 0 HG22 ILE A 9 5.130 5.789 0.846 1.00 44.23 H new ATOM 0 HG23 ILE A 9 6.880 6.079 0.709 1.00 44.23 H new ATOM 0 HD11 ILE A 9 7.255 10.927 1.126 1.00 2.23 H new ATOM 0 HD12 ILE A 9 6.499 10.271 -0.346 1.00 2.23 H new ATOM 0 HD13 ILE A 9 5.507 10.593 1.096 1.00 2.23 H new ATOM 151 N THR A 10 3.388 8.857 -1.389 1.00 54.23 N ATOM 152 CA THR A 10 2.445 9.873 -1.826 1.00 72.35 C ATOM 153 C THR A 10 1.524 10.277 -0.674 1.00 33.13 C ATOM 154 O THR A 10 0.860 9.429 -0.078 1.00 42.41 O ATOM 155 CB THR A 10 1.693 9.328 -3.043 1.00 21.25 C ATOM 156 OG1 THR A 10 2.464 9.773 -4.155 1.00 54.33 O ATOM 157 CG2 THR A 10 0.332 9.999 -3.239 1.00 3.11 C ATOM 0 H THR A 10 2.973 7.946 -1.195 1.00 54.23 H new ATOM 0 HA THR A 10 2.959 10.787 -2.125 1.00 72.35 H new ATOM 0 HB THR A 10 1.554 8.253 -2.932 1.00 21.25 H new ATOM 0 HG1 THR A 10 2.049 9.462 -4.986 1.00 54.33 H new ATOM 0 HG21 THR A 10 -0.159 9.576 -4.115 1.00 3.11 H new ATOM 0 HG22 THR A 10 -0.287 9.829 -2.358 1.00 3.11 H new ATOM 0 HG23 THR A 10 0.472 11.070 -3.383 1.00 3.11 H new ATOM 165 N TYR A 11 1.512 11.572 -0.394 1.00 24.23 N ATOM 166 CA TYR A 11 0.684 12.099 0.677 1.00 34.32 C ATOM 167 C TYR A 11 -0.650 12.617 0.134 1.00 3.13 C ATOM 168 O TYR A 11 -0.791 12.838 -1.067 1.00 61.14 O ATOM 169 CB TYR A 11 1.465 13.268 1.279 1.00 41.43 C ATOM 170 CG TYR A 11 2.496 12.853 2.330 1.00 60.01 C ATOM 171 CD1 TYR A 11 3.566 12.059 1.971 1.00 45.12 C ATOM 172 CD2 TYR A 11 2.356 13.272 3.637 1.00 32.04 C ATOM 173 CE1 TYR A 11 4.537 11.668 2.960 1.00 12.03 C ATOM 174 CE2 TYR A 11 3.326 12.881 4.627 1.00 62.12 C ATOM 175 CZ TYR A 11 4.369 12.098 4.239 1.00 12.34 C ATOM 176 OH TYR A 11 5.285 11.729 5.174 1.00 63.01 O ATOM 0 H TYR A 11 2.063 12.272 -0.891 1.00 24.23 H new ATOM 0 HA TYR A 11 0.465 11.322 1.410 1.00 34.32 H new ATOM 0 HB2 TYR A 11 1.974 13.803 0.477 1.00 41.43 H new ATOM 0 HB3 TYR A 11 0.761 13.967 1.731 1.00 41.43 H new ATOM 0 HD1 TYR A 11 3.675 11.731 0.948 1.00 45.12 H new ATOM 0 HD2 TYR A 11 1.519 13.894 3.918 1.00 32.04 H new ATOM 0 HE1 TYR A 11 5.379 11.047 2.692 1.00 12.03 H new ATOM 0 HE2 TYR A 11 3.228 13.202 5.654 1.00 62.12 H new ATOM 0 HH TYR A 11 5.038 12.110 6.042 1.00 63.01 H new ATOM 186 N GLU A 12 -1.594 12.796 1.046 1.00 0.13 N ATOM 187 CA GLU A 12 -2.911 13.284 0.674 1.00 1.41 C ATOM 188 C GLU A 12 -3.263 14.532 1.486 1.00 54.41 C ATOM 189 O GLU A 12 -4.345 14.615 2.066 1.00 51.24 O ATOM 190 CB GLU A 12 -3.971 12.196 0.855 1.00 65.44 C ATOM 191 CG GLU A 12 -3.980 11.673 2.293 1.00 55.24 C ATOM 192 CD GLU A 12 -4.730 10.343 2.387 1.00 22.44 C ATOM 193 OE1 GLU A 12 -5.823 10.287 2.970 1.00 21.21 O ATOM 194 OE2 GLU A 12 -4.138 9.342 1.828 1.00 42.45 O ATOM 0 H GLU A 12 -1.473 12.612 2.042 1.00 0.13 H new ATOM 0 HA GLU A 12 -2.892 13.554 -0.382 1.00 1.41 H new ATOM 0 HB2 GLU A 12 -4.954 12.595 0.603 1.00 65.44 H new ATOM 0 HB3 GLU A 12 -3.775 11.374 0.167 1.00 65.44 H new ATOM 0 HG2 GLU A 12 -2.956 11.543 2.643 1.00 55.24 H new ATOM 0 HG3 GLU A 12 -4.450 12.407 2.948 1.00 55.24 H new ATOM 287 N TYR A 22 -9.587 5.028 10.925 1.00 72.24 N ATOM 288 CA TYR A 22 -10.708 4.541 11.711 1.00 22.30 C ATOM 289 C TYR A 22 -10.599 3.032 11.944 1.00 15.43 C ATOM 290 O TYR A 22 -10.869 2.550 13.043 1.00 31.31 O ATOM 291 CB TYR A 22 -11.961 4.828 10.882 1.00 72.31 C ATOM 292 CG TYR A 22 -12.319 3.719 9.890 1.00 24.12 C ATOM 293 CD1 TYR A 22 -12.786 2.505 10.351 1.00 11.02 C ATOM 294 CD2 TYR A 22 -12.174 3.933 8.534 1.00 24.33 C ATOM 295 CE1 TYR A 22 -13.122 1.461 9.418 1.00 54.53 C ATOM 296 CE2 TYR A 22 -12.510 2.889 7.601 1.00 41.12 C ATOM 297 CZ TYR A 22 -12.968 1.705 8.089 1.00 63.04 C ATOM 298 OH TYR A 22 -13.285 0.719 7.207 1.00 54.40 O ATOM 0 HA TYR A 22 -10.733 5.026 12.687 1.00 22.30 H new ATOM 0 HB2 TYR A 22 -12.803 4.983 11.557 1.00 72.31 H new ATOM 0 HB3 TYR A 22 -11.816 5.759 10.334 1.00 72.31 H new ATOM 0 HD1 TYR A 22 -12.899 2.338 11.412 1.00 11.02 H new ATOM 0 HD2 TYR A 22 -11.809 4.883 8.173 1.00 24.33 H new ATOM 0 HE1 TYR A 22 -13.488 0.506 9.766 1.00 54.53 H new ATOM 0 HE2 TYR A 22 -12.401 3.043 6.538 1.00 41.12 H new ATOM 0 HH TYR A 22 -13.126 1.034 6.293 1.00 54.40 H new ATOM 308 N ALA A 23 -10.204 2.330 10.893 1.00 53.13 N ATOM 309 CA ALA A 23 -10.057 0.887 10.969 1.00 30.42 C ATOM 310 C ALA A 23 -9.289 0.523 12.242 1.00 52.32 C ATOM 311 O ALA A 23 -9.599 -0.471 12.896 1.00 73.45 O ATOM 312 CB ALA A 23 -9.364 0.376 9.704 1.00 1.23 C ATOM 0 H ALA A 23 -9.981 2.734 9.983 1.00 53.13 H new ATOM 0 HA ALA A 23 -11.033 0.405 11.023 1.00 30.42 H new ATOM 0 HB1 ALA A 23 -9.254 -0.707 9.762 1.00 1.23 H new ATOM 0 HB2 ALA A 23 -9.964 0.634 8.831 1.00 1.23 H new ATOM 0 HB3 ALA A 23 -8.380 0.837 9.617 1.00 1.23 H new ATOM 318 N LYS A 24 -8.302 1.350 12.555 1.00 20.51 N ATOM 319 CA LYS A 24 -7.487 1.128 13.738 1.00 74.22 C ATOM 320 C LYS A 24 -8.351 1.309 14.988 1.00 42.42 C ATOM 321 O LYS A 24 -8.339 0.465 15.883 1.00 52.55 O ATOM 322 CB LYS A 24 -6.248 2.025 13.711 1.00 72.23 C ATOM 323 CG LYS A 24 -5.024 1.285 14.254 1.00 40.00 C ATOM 324 CD LYS A 24 -3.833 2.234 14.407 1.00 74.31 C ATOM 325 CE LYS A 24 -3.072 1.954 15.704 1.00 33.43 C ATOM 326 NZ LYS A 24 -1.895 1.096 15.440 1.00 54.01 N ATOM 0 H LYS A 24 -8.048 2.174 12.010 1.00 20.51 H new ATOM 0 HA LYS A 24 -7.111 0.105 13.755 1.00 74.22 H new ATOM 0 HB2 LYS A 24 -6.055 2.354 12.690 1.00 72.23 H new ATOM 0 HB3 LYS A 24 -6.430 2.920 14.306 1.00 72.23 H new ATOM 0 HG2 LYS A 24 -5.263 0.838 15.219 1.00 40.00 H new ATOM 0 HG3 LYS A 24 -4.760 0.469 13.581 1.00 40.00 H new ATOM 0 HD2 LYS A 24 -3.162 2.121 13.556 1.00 74.31 H new ATOM 0 HD3 LYS A 24 -4.183 3.266 14.402 1.00 74.31 H new ATOM 0 HE2 LYS A 24 -2.751 2.893 16.154 1.00 33.43 H new ATOM 0 HE3 LYS A 24 -3.732 1.466 16.421 1.00 33.43 H new ATOM 0 HZ1 LYS A 24 -1.390 0.916 16.331 1.00 54.01 H new ATOM 0 HZ2 LYS A 24 -2.209 0.193 15.031 1.00 54.01 H new ATOM 0 HZ3 LYS A 24 -1.258 1.576 14.772 1.00 54.01 H new ATOM 339 N ARG A 25 -9.079 2.416 15.009 1.00 31.03 N ATOM 340 CA ARG A 25 -9.947 2.719 16.135 1.00 42.13 C ATOM 341 C ARG A 25 -10.972 1.601 16.331 1.00 72.42 C ATOM 342 O ARG A 25 -11.362 1.302 17.458 1.00 14.14 O ATOM 343 CB ARG A 25 -10.682 4.044 15.922 1.00 2.03 C ATOM 344 CG ARG A 25 -9.768 5.233 16.227 1.00 71.13 C ATOM 345 CD ARG A 25 -10.456 6.555 15.881 1.00 3.44 C ATOM 346 NE ARG A 25 -11.430 6.910 16.938 1.00 43.23 N ATOM 347 CZ ARG A 25 -11.979 8.135 17.080 1.00 1.22 C ATOM 348 NH1 ARG A 25 -11.653 9.135 16.233 1.00 35.31 N ATOM 349 NH2 ARG A 25 -12.839 8.341 18.060 1.00 2.03 N ATOM 0 H ARG A 25 -9.086 3.114 14.265 1.00 31.03 H new ATOM 0 HA ARG A 25 -9.321 2.802 17.023 1.00 42.13 H new ATOM 0 HB2 ARG A 25 -11.035 4.107 14.893 1.00 2.03 H new ATOM 0 HB3 ARG A 25 -11.562 4.083 16.564 1.00 2.03 H new ATOM 0 HG2 ARG A 25 -9.496 5.226 17.282 1.00 71.13 H new ATOM 0 HG3 ARG A 25 -8.843 5.141 15.658 1.00 71.13 H new ATOM 0 HD2 ARG A 25 -9.713 7.346 15.779 1.00 3.44 H new ATOM 0 HD3 ARG A 25 -10.964 6.470 14.920 1.00 3.44 H new ATOM 0 HE ARG A 25 -11.703 6.184 17.600 1.00 43.23 H new ATOM 0 HH11 ARG A 25 -10.987 8.968 15.479 1.00 35.31 H new ATOM 0 HH12 ARG A 25 -12.073 10.058 16.348 1.00 35.31 H new ATOM 0 HH21 ARG A 25 -13.079 7.581 18.696 1.00 2.03 H new ATOM 0 HH22 ARG A 25 -13.263 9.261 18.181 1.00 2.03 H new ATOM 362 N ILE A 26 -11.379 1.012 15.216 1.00 54.54 N ATOM 363 CA ILE A 26 -12.352 -0.067 15.251 1.00 41.44 C ATOM 364 C ILE A 26 -11.861 -1.159 16.202 1.00 64.51 C ATOM 365 O ILE A 26 -12.548 -1.508 17.160 1.00 31.24 O ATOM 366 CB ILE A 26 -12.646 -0.569 13.836 1.00 63.33 C ATOM 367 CG1 ILE A 26 -13.227 0.548 12.967 1.00 63.15 C ATOM 368 CG2 ILE A 26 -13.553 -1.801 13.869 1.00 52.32 C ATOM 369 CD1 ILE A 26 -14.749 0.617 13.107 1.00 23.51 C ATOM 0 H ILE A 26 -11.053 1.262 14.282 1.00 54.54 H new ATOM 0 HA ILE A 26 -13.305 0.291 15.641 1.00 41.44 H new ATOM 0 HB ILE A 26 -11.705 -0.874 13.379 1.00 63.33 H new ATOM 0 HG12 ILE A 26 -12.788 1.503 13.255 1.00 63.15 H new ATOM 0 HG13 ILE A 26 -12.962 0.377 11.924 1.00 63.15 H new ATOM 0 HG21 ILE A 26 -13.747 -2.138 12.851 1.00 52.32 H new ATOM 0 HG22 ILE A 26 -13.063 -2.598 14.428 1.00 52.32 H new ATOM 0 HG23 ILE A 26 -14.496 -1.546 14.352 1.00 52.32 H new ATOM 0 HD11 ILE A 26 -15.136 1.419 12.479 1.00 23.51 H new ATOM 0 HD12 ILE A 26 -15.186 -0.331 12.795 1.00 23.51 H new ATOM 0 HD13 ILE A 26 -15.010 0.812 14.147 1.00 23.51 H new ATOM 381 N ALA A 27 -10.675 -1.670 15.904 1.00 43.41 N ATOM 382 CA ALA A 27 -10.083 -2.716 16.721 1.00 54.23 C ATOM 383 C ALA A 27 -10.139 -2.301 18.192 1.00 12.23 C ATOM 384 O ALA A 27 -10.535 -3.090 19.049 1.00 52.31 O ATOM 385 CB ALA A 27 -8.655 -2.988 16.246 1.00 62.54 C ATOM 0 H ALA A 27 -10.108 -1.379 15.108 1.00 43.41 H new ATOM 0 HA ALA A 27 -10.643 -3.646 16.619 1.00 54.23 H new ATOM 0 HB1 ALA A 27 -8.211 -3.772 16.859 1.00 62.54 H new ATOM 0 HB2 ALA A 27 -8.673 -3.308 15.204 1.00 62.54 H new ATOM 0 HB3 ALA A 27 -8.062 -2.078 16.336 1.00 62.54 H new ATOM 391 N GLU A 28 -9.737 -1.063 18.441 1.00 63.23 N ATOM 392 CA GLU A 28 -9.736 -0.534 19.794 1.00 41.21 C ATOM 393 C GLU A 28 -11.124 -0.679 20.421 1.00 2.33 C ATOM 394 O GLU A 28 -11.278 -1.332 21.452 1.00 3.12 O ATOM 395 CB GLU A 28 -9.276 0.925 19.812 1.00 42.24 C ATOM 396 CG GLU A 28 -7.780 1.032 19.510 1.00 5.03 C ATOM 397 CD GLU A 28 -7.096 2.011 20.467 1.00 12.20 C ATOM 398 OE1 GLU A 28 -6.837 1.664 21.629 1.00 73.01 O ATOM 399 OE2 GLU A 28 -6.832 3.170 19.965 1.00 71.33 O ATOM 0 H GLU A 28 -9.410 -0.411 17.728 1.00 63.23 H new ATOM 0 HA GLU A 28 -9.028 -1.111 20.389 1.00 41.21 H new ATOM 0 HB2 GLU A 28 -9.841 1.497 19.076 1.00 42.24 H new ATOM 0 HB3 GLU A 28 -9.486 1.364 20.787 1.00 42.24 H new ATOM 0 HG2 GLU A 28 -7.317 0.049 19.597 1.00 5.03 H new ATOM 0 HG3 GLU A 28 -7.636 1.363 18.481 1.00 5.03 H new ATOM 407 N ALA A 29 -12.099 -0.059 19.773 1.00 1.32 N ATOM 408 CA ALA A 29 -13.469 -0.110 20.255 1.00 62.42 C ATOM 409 C ALA A 29 -13.773 -1.521 20.764 1.00 50.15 C ATOM 410 O ALA A 29 -14.110 -1.704 21.932 1.00 3.03 O ATOM 411 CB ALA A 29 -14.420 0.324 19.138 1.00 44.23 C ATOM 0 H ALA A 29 -11.968 0.481 18.918 1.00 1.32 H new ATOM 0 HA ALA A 29 -13.609 0.579 21.088 1.00 62.42 H new ATOM 0 HB1 ALA A 29 -15.448 0.286 19.500 1.00 44.23 H new ATOM 0 HB2 ALA A 29 -14.181 1.342 18.832 1.00 44.23 H new ATOM 0 HB3 ALA A 29 -14.310 -0.346 18.286 1.00 44.23 H new ATOM 417 N MET A 30 -13.644 -2.482 19.861 1.00 44.24 N ATOM 418 CA MET A 30 -13.901 -3.870 20.203 1.00 25.32 C ATOM 419 C MET A 30 -13.264 -4.230 21.547 1.00 22.31 C ATOM 420 O MET A 30 -13.959 -4.629 22.480 1.00 2.04 O ATOM 421 CB MET A 30 -13.335 -4.779 19.110 1.00 24.12 C ATOM 422 CG MET A 30 -14.018 -4.513 17.768 1.00 75.14 C ATOM 423 SD MET A 30 -14.388 -6.058 16.954 1.00 64.23 S ATOM 424 CE MET A 30 -16.134 -5.841 16.654 1.00 21.43 C ATOM 0 H MET A 30 -13.365 -2.326 18.892 1.00 44.24 H new ATOM 0 HA MET A 30 -14.979 -4.011 20.283 1.00 25.32 H new ATOM 0 HB2 MET A 30 -12.262 -4.614 19.015 1.00 24.12 H new ATOM 0 HB3 MET A 30 -13.474 -5.823 19.392 1.00 24.12 H new ATOM 0 HG2 MET A 30 -14.936 -3.946 17.924 1.00 75.14 H new ATOM 0 HG3 MET A 30 -13.371 -3.905 17.136 1.00 75.14 H new ATOM 0 HE1 MET A 30 -16.528 -6.722 16.148 1.00 21.43 H new ATOM 0 HE2 MET A 30 -16.652 -5.706 17.603 1.00 21.43 H new ATOM 0 HE3 MET A 30 -16.289 -4.963 16.028 1.00 21.43 H new