USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -113:sc= 1.21 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 79:sc= 0.427 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 30:sc= 0.905 USER MOD Single : A 30 GLN : amide:sc= -3.37! C(o=-3.4!,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 2.776 -25.869 1.315 1.00 0.00 N ATOM 2 CA ALA A 2 3.281 -25.413 -0.009 1.00 0.00 C ATOM 3 C ALA A 2 2.298 -24.407 -0.612 1.00 0.00 C ATOM 4 O ALA A 2 1.273 -24.105 -0.037 1.00 0.00 O ATOM 5 CB ALA A 2 3.419 -26.617 -0.944 1.00 0.00 C ATOM 0 HA ALA A 2 4.254 -24.938 0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.789 -26.284 -1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.120 -27.333 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.447 -27.093 -1.070 1.00 0.00 H new ATOM 11 N VAL A 3 2.609 -23.889 -1.770 1.00 0.00 N ATOM 12 CA VAL A 3 1.707 -22.904 -2.431 1.00 0.00 C ATOM 13 C VAL A 3 1.423 -21.730 -1.493 1.00 0.00 C ATOM 14 O VAL A 3 0.608 -21.814 -0.594 1.00 0.00 O ATOM 15 CB VAL A 3 0.386 -23.576 -2.815 1.00 0.00 C ATOM 16 CG1 VAL A 3 -0.438 -22.634 -3.697 1.00 0.00 C ATOM 17 CG2 VAL A 3 0.674 -24.869 -3.582 1.00 0.00 C ATOM 0 H VAL A 3 3.458 -24.109 -2.291 1.00 0.00 H new ATOM 0 HA VAL A 3 2.201 -22.534 -3.329 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.176 -23.806 -1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.377 -23.117 -3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.647 -21.714 -3.151 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.123 -22.399 -4.602 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.267 -25.347 -3.855 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.239 -24.638 -4.485 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.255 -25.544 -2.953 1.00 0.00 H new ATOM 27 N GLY A 4 2.074 -20.634 -1.723 1.00 0.00 N ATOM 28 CA GLY A 4 1.844 -19.422 -0.884 1.00 0.00 C ATOM 29 C GLY A 4 2.818 -18.291 -1.230 1.00 0.00 C ATOM 30 O GLY A 4 3.037 -17.402 -0.437 1.00 0.00 O ATOM 0 H GLY A 4 2.765 -20.518 -2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.820 -19.074 -1.023 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.952 -19.684 0.169 1.00 0.00 H new ATOM 34 N ILE A 5 3.401 -18.300 -2.396 1.00 0.00 N ATOM 35 CA ILE A 5 4.347 -17.208 -2.768 1.00 0.00 C ATOM 36 C ILE A 5 3.561 -15.903 -2.908 1.00 0.00 C ATOM 37 O ILE A 5 4.065 -14.825 -2.658 1.00 0.00 O ATOM 38 CB ILE A 5 5.046 -17.598 -4.077 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.839 -18.901 -3.866 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.003 -16.473 -4.501 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.338 -19.433 -5.212 1.00 0.00 C ATOM 0 H ILE A 5 3.264 -19.016 -3.109 1.00 0.00 H new ATOM 0 HA ILE A 5 5.109 -17.061 -2.003 1.00 0.00 H new ATOM 0 HB ILE A 5 4.301 -17.751 -4.857 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.684 -18.719 -3.202 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.208 -19.646 -3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.500 -16.749 -5.431 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.439 -15.552 -4.651 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.750 -16.318 -3.722 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.898 -20.355 -5.054 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.487 -19.633 -5.863 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.985 -18.691 -5.679 1.00 0.00 H new ATOM 53 N GLY A 6 2.309 -16.004 -3.279 1.00 0.00 N ATOM 54 CA GLY A 6 1.467 -14.771 -3.402 1.00 0.00 C ATOM 55 C GLY A 6 1.558 -13.991 -2.082 1.00 0.00 C ATOM 56 O GLY A 6 1.492 -12.778 -2.048 1.00 0.00 O ATOM 0 H GLY A 6 1.835 -16.879 -3.501 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.814 -14.155 -4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.432 -15.038 -3.615 1.00 0.00 H new ATOM 60 N ALA A 7 1.704 -14.706 -0.998 1.00 0.00 N ATOM 61 CA ALA A 7 1.802 -14.082 0.357 1.00 0.00 C ATOM 62 C ALA A 7 3.049 -13.197 0.461 1.00 0.00 C ATOM 63 O ALA A 7 3.078 -12.225 1.190 1.00 0.00 O ATOM 64 CB ALA A 7 1.965 -15.220 1.372 1.00 0.00 C ATOM 0 H ALA A 7 1.761 -15.724 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 7 0.914 -13.477 0.541 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.040 -14.804 2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.101 -15.883 1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.870 -15.784 1.144 1.00 0.00 H new ATOM 70 N LEU A 8 4.086 -13.543 -0.254 1.00 0.00 N ATOM 71 CA LEU A 8 5.354 -12.758 -0.207 1.00 0.00 C ATOM 72 C LEU A 8 5.207 -11.471 -1.022 1.00 0.00 C ATOM 73 O LEU A 8 5.532 -10.399 -0.549 1.00 0.00 O ATOM 74 CB LEU A 8 6.490 -13.628 -0.779 1.00 0.00 C ATOM 75 CG LEU A 8 7.799 -12.825 -0.946 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.169 -12.105 0.367 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.926 -13.790 -1.339 1.00 0.00 C ATOM 0 H LEU A 8 4.108 -14.349 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 8 5.584 -12.483 0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.666 -14.477 -0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.187 -14.033 -1.744 1.00 0.00 H new ATOM 0 HG LEU A 8 7.659 -12.073 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.094 -11.546 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.368 -11.419 0.644 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.306 -12.841 1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.856 -13.234 -1.460 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.051 -14.541 -0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.673 -14.282 -2.278 1.00 0.00 H new ATOM 89 N PHE A 9 4.682 -11.548 -2.224 1.00 0.00 N ATOM 90 CA PHE A 9 4.501 -10.274 -2.986 1.00 0.00 C ATOM 91 C PHE A 9 3.490 -9.419 -2.201 1.00 0.00 C ATOM 92 O PHE A 9 3.704 -8.240 -2.013 1.00 0.00 O ATOM 93 CB PHE A 9 3.976 -10.524 -4.420 1.00 0.00 C ATOM 94 CG PHE A 9 4.296 -9.347 -5.330 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.631 -9.057 -5.639 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.268 -8.557 -5.875 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.940 -7.986 -6.486 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.580 -7.485 -6.720 1.00 0.00 C ATOM 99 CZ PHE A 9 4.916 -7.201 -7.026 1.00 0.00 C ATOM 0 H PHE A 9 4.382 -12.402 -2.694 1.00 0.00 H new ATOM 0 HA PHE A 9 5.462 -9.771 -3.088 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.425 -11.432 -4.822 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.898 -10.686 -4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.424 -9.661 -5.223 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.237 -8.777 -5.642 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.970 -7.766 -6.723 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.790 -6.877 -7.136 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.156 -6.375 -7.679 1.00 0.00 H new ATOM 109 N LEU A 10 2.393 -9.971 -1.753 1.00 0.00 N ATOM 110 CA LEU A 10 1.393 -9.139 -1.015 1.00 0.00 C ATOM 111 C LEU A 10 2.052 -8.451 0.188 1.00 0.00 C ATOM 112 O LEU A 10 1.817 -7.290 0.456 1.00 0.00 O ATOM 113 CB LEU A 10 0.241 -10.050 -0.548 1.00 0.00 C ATOM 114 CG LEU A 10 -0.754 -9.290 0.359 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.250 -8.003 -0.327 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.948 -10.209 0.656 1.00 0.00 C ATOM 0 H LEU A 10 2.146 -10.954 -1.864 1.00 0.00 H new ATOM 0 HA LEU A 10 1.004 -8.363 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.286 -10.445 -1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.648 -10.904 -0.007 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.251 -9.009 1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.949 -7.486 0.331 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.401 -7.353 -0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.752 -8.258 -1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.659 -9.686 1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.436 -10.486 -0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.598 -11.108 1.162 1.00 0.00 H new ATOM 128 N GLY A 11 2.857 -9.162 0.924 1.00 0.00 N ATOM 129 CA GLY A 11 3.510 -8.558 2.123 1.00 0.00 C ATOM 130 C GLY A 11 4.230 -7.252 1.761 1.00 0.00 C ATOM 131 O GLY A 11 4.107 -6.267 2.464 1.00 0.00 O ATOM 0 H GLY A 11 3.093 -10.139 0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.760 -8.363 2.890 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.223 -9.265 2.547 1.00 0.00 H new ATOM 135 N PHE A 12 4.987 -7.216 0.693 1.00 0.00 N ATOM 136 CA PHE A 12 5.721 -5.960 0.314 1.00 0.00 C ATOM 137 C PHE A 12 4.873 -5.052 -0.593 1.00 0.00 C ATOM 138 O PHE A 12 4.960 -3.842 -0.509 1.00 0.00 O ATOM 139 CB PHE A 12 7.023 -6.319 -0.425 1.00 0.00 C ATOM 140 CG PHE A 12 8.011 -6.937 0.549 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.873 -8.280 0.924 1.00 0.00 C ATOM 142 CD2 PHE A 12 9.061 -6.169 1.078 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.781 -8.851 1.824 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.967 -6.744 1.977 1.00 0.00 C ATOM 145 CZ PHE A 12 9.827 -8.085 2.351 1.00 0.00 C ATOM 0 H PHE A 12 5.131 -8.004 0.062 1.00 0.00 H new ATOM 0 HA PHE A 12 5.940 -5.421 1.236 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.812 -7.017 -1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.454 -5.426 -0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.067 -8.874 0.519 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.170 -5.134 0.791 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.674 -9.886 2.113 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.774 -6.152 2.382 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.525 -8.528 3.045 1.00 0.00 H new ATOM 155 N LEU A 13 4.058 -5.603 -1.454 1.00 0.00 N ATOM 156 CA LEU A 13 3.224 -4.735 -2.344 1.00 0.00 C ATOM 157 C LEU A 13 2.216 -3.956 -1.478 1.00 0.00 C ATOM 158 O LEU A 13 1.681 -2.945 -1.880 1.00 0.00 O ATOM 159 CB LEU A 13 2.495 -5.626 -3.390 1.00 0.00 C ATOM 160 CG LEU A 13 2.346 -4.914 -4.762 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.591 -3.584 -4.600 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.734 -4.667 -5.423 1.00 0.00 C ATOM 0 H LEU A 13 3.933 -6.607 -1.581 1.00 0.00 H new ATOM 0 HA LEU A 13 3.849 -4.020 -2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.049 -6.555 -3.523 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.508 -5.894 -3.012 1.00 0.00 H new ATOM 0 HG LEU A 13 1.770 -5.569 -5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.496 -3.099 -5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.599 -3.776 -4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.142 -2.933 -3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.597 -4.167 -6.382 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.341 -4.040 -4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.237 -5.621 -5.580 1.00 0.00 H new ATOM 174 N GLY A 14 1.961 -4.422 -0.283 1.00 0.00 N ATOM 175 CA GLY A 14 0.995 -3.717 0.608 1.00 0.00 C ATOM 176 C GLY A 14 1.622 -2.420 1.125 1.00 0.00 C ATOM 177 O GLY A 14 0.968 -1.401 1.238 1.00 0.00 O ATOM 0 H GLY A 14 2.381 -5.262 0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.077 -3.497 0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.722 -4.359 1.445 1.00 0.00 H new ATOM 181 N ALA A 15 2.883 -2.458 1.452 1.00 0.00 N ATOM 182 CA ALA A 15 3.599 -1.263 1.982 1.00 0.00 C ATOM 183 C ALA A 15 3.484 -0.103 0.988 1.00 0.00 C ATOM 184 O ALA A 15 3.492 1.053 1.358 1.00 0.00 O ATOM 185 CB ALA A 15 5.068 -1.659 2.135 1.00 0.00 C ATOM 0 H ALA A 15 3.464 -3.292 1.372 1.00 0.00 H new ATOM 0 HA ALA A 15 3.173 -0.944 2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.635 -0.812 2.522 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.149 -2.497 2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.469 -1.951 1.164 1.00 0.00 H new ATOM 191 N ALA A 16 3.417 -0.411 -0.278 1.00 0.00 N ATOM 192 CA ALA A 16 3.348 0.640 -1.331 1.00 0.00 C ATOM 193 C ALA A 16 2.089 1.495 -1.183 1.00 0.00 C ATOM 194 O ALA A 16 2.155 2.709 -1.194 1.00 0.00 O ATOM 195 CB ALA A 16 3.368 -0.070 -2.688 1.00 0.00 C ATOM 0 H ALA A 16 3.407 -1.367 -0.633 1.00 0.00 H new ATOM 0 HA ALA A 16 4.197 1.318 -1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.319 0.670 -3.487 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.288 -0.646 -2.784 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.511 -0.740 -2.761 1.00 0.00 H new ATOM 201 N GLY A 17 0.939 0.889 -1.069 1.00 0.00 N ATOM 202 CA GLY A 17 -0.313 1.690 -0.946 1.00 0.00 C ATOM 203 C GLY A 17 -0.356 2.466 0.371 1.00 0.00 C ATOM 204 O GLY A 17 -0.836 3.579 0.452 1.00 0.00 O ATOM 0 H GLY A 17 0.812 -0.123 -1.056 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.384 2.386 -1.782 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.177 1.028 -1.008 1.00 0.00 H new ATOM 208 N SER A 18 0.106 1.830 1.412 1.00 0.00 N ATOM 209 CA SER A 18 0.077 2.426 2.781 1.00 0.00 C ATOM 210 C SER A 18 1.070 3.581 2.942 1.00 0.00 C ATOM 211 O SER A 18 0.913 4.451 3.775 1.00 0.00 O ATOM 212 CB SER A 18 0.495 1.325 3.753 1.00 0.00 C ATOM 213 OG SER A 18 0.444 1.828 5.081 1.00 0.00 O ATOM 0 H SER A 18 0.514 0.896 1.371 1.00 0.00 H new ATOM 0 HA SER A 18 -0.924 2.815 2.967 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.166 0.464 3.652 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.503 0.982 3.520 1.00 0.00 H new ATOM 0 HG SER A 18 0.710 1.124 5.708 1.00 0.00 H new ATOM 219 N THR A 19 2.093 3.576 2.130 1.00 0.00 N ATOM 220 CA THR A 19 3.141 4.645 2.174 1.00 0.00 C ATOM 221 C THR A 19 2.721 5.794 1.253 1.00 0.00 C ATOM 222 O THR A 19 2.920 6.953 1.553 1.00 0.00 O ATOM 223 CB THR A 19 4.464 4.024 1.695 1.00 0.00 C ATOM 224 OG1 THR A 19 4.223 3.259 0.521 1.00 0.00 O ATOM 225 CG2 THR A 19 5.045 3.113 2.785 1.00 0.00 C ATOM 0 H THR A 19 2.252 2.860 1.421 1.00 0.00 H new ATOM 0 HA THR A 19 3.263 5.038 3.183 1.00 0.00 H new ATOM 0 HB THR A 19 5.177 4.820 1.481 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.367 2.309 0.714 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.982 2.679 2.435 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.230 3.697 3.687 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.336 2.315 3.008 1.00 0.00 H new ATOM 233 N MET A 20 2.150 5.469 0.123 1.00 0.00 N ATOM 234 CA MET A 20 1.716 6.511 -0.856 1.00 0.00 C ATOM 235 C MET A 20 0.405 7.152 -0.391 1.00 0.00 C ATOM 236 O MET A 20 -0.258 7.843 -1.138 1.00 0.00 O ATOM 237 CB MET A 20 1.519 5.833 -2.214 1.00 0.00 C ATOM 238 CG MET A 20 2.857 5.274 -2.715 1.00 0.00 C ATOM 239 SD MET A 20 3.947 6.641 -3.182 1.00 0.00 S ATOM 240 CE MET A 20 5.503 5.719 -3.125 1.00 0.00 C ATOM 0 H MET A 20 1.963 4.510 -0.168 1.00 0.00 H new ATOM 0 HA MET A 20 2.470 7.295 -0.934 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.788 5.029 -2.127 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.121 6.548 -2.934 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.325 4.671 -1.937 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.692 4.618 -3.570 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.328 6.382 -3.385 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.656 5.325 -2.120 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.463 4.894 -3.836 1.00 0.00 H new ATOM 250 N GLY A 21 0.026 6.923 0.836 1.00 0.00 N ATOM 251 CA GLY A 21 -1.243 7.511 1.348 1.00 0.00 C ATOM 252 C GLY A 21 -1.153 9.038 1.317 1.00 0.00 C ATOM 253 O GLY A 21 -2.134 9.722 1.103 1.00 0.00 O ATOM 0 H GLY A 21 0.541 6.353 1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.083 7.174 0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.429 7.169 2.366 1.00 0.00 H new ATOM 257 N ALA A 22 0.016 9.579 1.528 1.00 0.00 N ATOM 258 CA ALA A 22 0.167 11.064 1.511 1.00 0.00 C ATOM 259 C ALA A 22 0.031 11.574 0.075 1.00 0.00 C ATOM 260 O ALA A 22 0.074 12.762 -0.179 1.00 0.00 O ATOM 261 CB ALA A 22 1.546 11.441 2.057 1.00 0.00 C ATOM 0 H ALA A 22 0.873 9.058 1.711 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.607 11.516 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.658 12.525 2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.644 11.077 3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.319 10.990 1.435 1.00 0.00 H new ATOM 267 N ALA A 23 -0.134 10.685 -0.868 1.00 0.00 N ATOM 268 CA ALA A 23 -0.273 11.117 -2.290 1.00 0.00 C ATOM 269 C ALA A 23 -1.632 11.789 -2.486 1.00 0.00 C ATOM 270 O ALA A 23 -2.027 12.103 -3.591 1.00 0.00 O ATOM 271 CB ALA A 23 -0.176 9.894 -3.202 1.00 0.00 C ATOM 0 H ALA A 23 -0.179 9.677 -0.715 1.00 0.00 H new ATOM 0 HA ALA A 23 0.521 11.822 -2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.277 10.206 -4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.791 9.411 -3.061 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.972 9.192 -2.955 1.00 0.00 H new ATOM 277 N SER A 24 -2.350 12.011 -1.419 1.00 0.00 N ATOM 278 CA SER A 24 -3.690 12.665 -1.530 1.00 0.00 C ATOM 279 C SER A 24 -3.509 14.176 -1.681 1.00 0.00 C ATOM 280 O SER A 24 -4.187 14.959 -1.043 1.00 0.00 O ATOM 281 CB SER A 24 -4.499 12.377 -0.265 1.00 0.00 C ATOM 282 OG SER A 24 -4.610 10.970 -0.089 1.00 0.00 O ATOM 0 H SER A 24 -2.067 11.767 -0.470 1.00 0.00 H new ATOM 0 HA SER A 24 -4.216 12.272 -2.400 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.014 12.826 0.601 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.490 12.825 -0.343 1.00 0.00 H new ATOM 0 HG SER A 24 -3.779 10.622 0.298 1.00 0.00 H new ATOM 288 N MET A 25 -2.600 14.594 -2.522 1.00 0.00 N ATOM 289 CA MET A 25 -2.368 16.056 -2.721 1.00 0.00 C ATOM 290 C MET A 25 -2.160 16.743 -1.368 1.00 0.00 C ATOM 291 O MET A 25 -3.080 17.288 -0.789 1.00 0.00 O ATOM 292 CB MET A 25 -3.580 16.673 -3.424 1.00 0.00 C ATOM 293 CG MET A 25 -3.877 15.895 -4.707 1.00 0.00 C ATOM 294 SD MET A 25 -5.268 16.665 -5.572 1.00 0.00 S ATOM 295 CE MET A 25 -4.932 15.970 -7.209 1.00 0.00 C ATOM 0 H MET A 25 -2.005 13.983 -3.082 1.00 0.00 H new ATOM 0 HA MET A 25 -1.477 16.196 -3.333 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.447 16.651 -2.764 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.384 17.719 -3.658 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.997 15.883 -5.350 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.112 14.857 -4.470 1.00 0.00 H new ATOM 0 HE1 MET A 25 -5.685 16.321 -7.915 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.945 16.288 -7.544 1.00 0.00 H new ATOM 0 HE3 MET A 25 -4.964 14.882 -7.156 1.00 0.00 H new ATOM 305 N THR A 26 -0.958 16.724 -0.860 1.00 0.00 N ATOM 306 CA THR A 26 -0.693 17.374 0.454 1.00 0.00 C ATOM 307 C THR A 26 -0.907 18.885 0.327 1.00 0.00 C ATOM 308 O THR A 26 -0.538 19.492 -0.658 1.00 0.00 O ATOM 309 CB THR A 26 0.751 17.098 0.879 1.00 0.00 C ATOM 310 OG1 THR A 26 1.639 17.717 -0.039 1.00 0.00 O ATOM 311 CG2 THR A 26 0.999 15.590 0.896 1.00 0.00 C ATOM 0 H THR A 26 -0.148 16.286 -1.299 1.00 0.00 H new ATOM 0 HA THR A 26 -1.375 16.971 1.203 1.00 0.00 H new ATOM 0 HB THR A 26 0.921 17.502 1.877 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.564 17.543 0.233 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.028 15.394 1.199 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.316 15.117 1.602 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.830 15.182 -0.101 1.00 0.00 H new ATOM 319 N LEU A 27 -1.502 19.494 1.316 1.00 0.00 N ATOM 320 CA LEU A 27 -1.739 20.966 1.250 1.00 0.00 C ATOM 321 C LEU A 27 -0.389 21.680 1.115 1.00 0.00 C ATOM 322 O LEU A 27 0.244 22.020 2.095 1.00 0.00 O ATOM 323 CB LEU A 27 -2.457 21.427 2.536 1.00 0.00 C ATOM 324 CG LEU A 27 -3.957 21.091 2.472 1.00 0.00 C ATOM 325 CD1 LEU A 27 -4.160 19.591 2.198 1.00 0.00 C ATOM 326 CD2 LEU A 27 -4.606 21.465 3.809 1.00 0.00 C ATOM 0 H LEU A 27 -1.834 19.038 2.166 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.364 21.208 0.390 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.007 20.943 3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.325 22.501 2.667 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.419 21.655 1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.227 19.370 2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.697 19.329 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.700 19.010 2.997 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.670 21.231 3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -4.135 20.899 4.613 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.475 22.532 3.991 1.00 0.00 H new ATOM 338 N THR A 28 0.055 21.908 -0.090 1.00 0.00 N ATOM 339 CA THR A 28 1.361 22.600 -0.285 1.00 0.00 C ATOM 340 C THR A 28 1.259 24.038 0.225 1.00 0.00 C ATOM 341 O THR A 28 0.576 24.863 -0.348 1.00 0.00 O ATOM 342 CB THR A 28 1.716 22.609 -1.774 1.00 0.00 C ATOM 343 OG1 THR A 28 0.692 23.279 -2.497 1.00 0.00 O ATOM 344 CG2 THR A 28 1.846 21.172 -2.280 1.00 0.00 C ATOM 0 H THR A 28 -0.430 21.645 -0.948 1.00 0.00 H new ATOM 0 HA THR A 28 2.137 22.074 0.270 1.00 0.00 H new ATOM 0 HB THR A 28 2.664 23.127 -1.919 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.284 23.964 -1.927 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.099 21.181 -3.340 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.632 20.660 -1.724 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.900 20.649 -2.137 1.00 0.00 H new ATOM 352 N VAL A 29 1.933 24.346 1.300 1.00 0.00 N ATOM 353 CA VAL A 29 1.873 25.731 1.846 1.00 0.00 C ATOM 354 C VAL A 29 2.449 26.710 0.820 1.00 0.00 C ATOM 355 O VAL A 29 2.597 26.390 -0.343 1.00 0.00 O ATOM 356 CB VAL A 29 2.685 25.809 3.144 1.00 0.00 C ATOM 357 CG1 VAL A 29 2.035 24.916 4.203 1.00 0.00 C ATOM 358 CG2 VAL A 29 4.120 25.332 2.891 1.00 0.00 C ATOM 0 H VAL A 29 2.522 23.698 1.823 1.00 0.00 H new ATOM 0 HA VAL A 29 0.836 25.993 2.054 1.00 0.00 H new ATOM 0 HB VAL A 29 2.705 26.841 3.493 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.610 24.970 5.127 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.016 25.256 4.390 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.015 23.886 3.848 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.691 25.390 3.817 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.104 24.301 2.539 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.586 25.966 2.137 1.00 0.00 H new ATOM 368 N GLN A 30 2.776 27.902 1.240 1.00 0.00 N ATOM 369 CA GLN A 30 3.343 28.899 0.287 1.00 0.00 C ATOM 370 C GLN A 30 4.627 28.338 -0.327 1.00 0.00 C ATOM 371 O GLN A 30 5.138 27.322 0.099 1.00 0.00 O ATOM 372 CB GLN A 30 3.657 30.202 1.033 1.00 0.00 C ATOM 373 CG GLN A 30 2.358 30.868 1.498 1.00 0.00 C ATOM 374 CD GLN A 30 1.702 30.020 2.591 1.00 0.00 C ATOM 375 OE1 GLN A 30 2.276 29.815 3.643 1.00 0.00 O ATOM 376 NE2 GLN A 30 0.516 29.516 2.387 1.00 0.00 N ATOM 0 H GLN A 30 2.675 28.229 2.201 1.00 0.00 H new ATOM 0 HA GLN A 30 2.619 29.102 -0.502 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.296 29.994 1.891 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.209 30.879 0.381 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.567 31.868 1.878 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.676 30.983 0.656 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.034 29.688 1.505 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.071 28.950 3.110 1.00 0.00 H new ATOM 385 N ALA A 31 5.153 28.993 -1.325 1.00 0.00 N ATOM 386 CA ALA A 31 6.403 28.498 -1.965 1.00 0.00 C ATOM 387 C ALA A 31 7.524 28.447 -0.925 1.00 0.00 C ATOM 388 O ALA A 31 7.865 29.441 -0.316 1.00 0.00 O ATOM 389 CB ALA A 31 6.805 29.442 -3.100 1.00 0.00 C ATOM 0 H ALA A 31 4.771 29.850 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 31 6.233 27.499 -2.366 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.720 29.079 -3.568 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.008 29.479 -3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.974 30.441 -2.699 1.00 0.00 H new TER 395 ALA A 31