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 85:sc= 0.0931 USER MOD Single : A 19 THR OG1 : rot -107:sc= 1.13 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -21:sc= 0.59 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 26:sc= 0.511 USER MOD Single : A 28 THR OG1 : rot -2:sc= 0.677 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 5.560 -21.056 2.594 1.00 0.00 N ATOM 2 CA ALA A 2 5.736 -21.851 1.346 1.00 0.00 C ATOM 3 C ALA A 2 4.376 -22.053 0.673 1.00 0.00 C ATOM 4 O ALA A 2 3.363 -21.596 1.159 1.00 0.00 O ATOM 5 CB ALA A 2 6.344 -23.213 1.690 1.00 0.00 C ATOM 0 HA ALA A 2 6.401 -21.318 0.666 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.473 -23.795 0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.313 -23.069 2.168 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.680 -23.747 2.370 1.00 0.00 H new ATOM 11 N VAL A 3 4.362 -22.736 -0.446 1.00 0.00 N ATOM 12 CA VAL A 3 3.092 -22.993 -1.195 1.00 0.00 C ATOM 13 C VAL A 3 2.488 -21.673 -1.681 1.00 0.00 C ATOM 14 O VAL A 3 2.361 -21.445 -2.868 1.00 0.00 O ATOM 15 CB VAL A 3 2.086 -23.755 -0.311 1.00 0.00 C ATOM 16 CG1 VAL A 3 0.927 -24.270 -1.170 1.00 0.00 C ATOM 17 CG2 VAL A 3 2.792 -24.945 0.347 1.00 0.00 C ATOM 0 H VAL A 3 5.195 -23.134 -0.880 1.00 0.00 H new ATOM 0 HA VAL A 3 3.320 -23.612 -2.063 1.00 0.00 H new ATOM 0 HB VAL A 3 1.698 -23.083 0.455 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.218 -24.808 -0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.424 -23.428 -1.645 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.313 -24.941 -1.937 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.084 -25.487 0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.178 -25.611 -0.425 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.617 -24.584 0.961 1.00 0.00 H new ATOM 27 N GLY A 4 2.117 -20.798 -0.786 1.00 0.00 N ATOM 28 CA GLY A 4 1.525 -19.489 -1.206 1.00 0.00 C ATOM 29 C GLY A 4 2.593 -18.406 -1.338 1.00 0.00 C ATOM 30 O GLY A 4 2.758 -17.577 -0.464 1.00 0.00 O ATOM 0 H GLY A 4 2.197 -20.931 0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.010 -19.611 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.777 -19.177 -0.477 1.00 0.00 H new ATOM 34 N ILE A 5 3.298 -18.379 -2.430 1.00 0.00 N ATOM 35 CA ILE A 5 4.330 -17.326 -2.634 1.00 0.00 C ATOM 36 C ILE A 5 3.613 -15.984 -2.777 1.00 0.00 C ATOM 37 O ILE A 5 4.147 -14.937 -2.469 1.00 0.00 O ATOM 38 CB ILE A 5 5.141 -17.676 -3.884 1.00 0.00 C ATOM 39 CG1 ILE A 5 6.265 -16.651 -4.066 1.00 0.00 C ATOM 40 CG2 ILE A 5 4.230 -17.667 -5.118 1.00 0.00 C ATOM 41 CD1 ILE A 5 7.168 -17.080 -5.225 1.00 0.00 C ATOM 0 H ILE A 5 3.204 -19.045 -3.197 1.00 0.00 H new ATOM 0 HA ILE A 5 5.019 -17.263 -1.792 1.00 0.00 H new ATOM 0 HB ILE A 5 5.571 -18.671 -3.767 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.844 -15.666 -4.265 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.848 -16.569 -3.149 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.814 -17.917 -6.004 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.435 -18.401 -4.989 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.792 -16.676 -5.240 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.967 -16.350 -5.353 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.600 -18.057 -5.007 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.581 -17.140 -6.141 1.00 0.00 H new ATOM 53 N GLY A 6 2.386 -16.028 -3.230 1.00 0.00 N ATOM 54 CA GLY A 6 1.593 -14.764 -3.384 1.00 0.00 C ATOM 55 C GLY A 6 1.666 -13.985 -2.065 1.00 0.00 C ATOM 56 O GLY A 6 1.611 -12.772 -2.030 1.00 0.00 O ATOM 0 H GLY A 6 1.897 -16.881 -3.500 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.991 -14.164 -4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.557 -14.994 -3.632 1.00 0.00 H new ATOM 60 N ALA A 7 1.795 -14.698 -0.981 1.00 0.00 N ATOM 61 CA ALA A 7 1.878 -14.072 0.370 1.00 0.00 C ATOM 62 C ALA A 7 3.107 -13.169 0.466 1.00 0.00 C ATOM 63 O ALA A 7 3.123 -12.189 1.184 1.00 0.00 O ATOM 64 CB ALA A 7 2.067 -15.202 1.382 1.00 0.00 C ATOM 0 H ALA A 7 1.848 -15.717 -0.975 1.00 0.00 H new ATOM 0 HA ALA A 7 0.978 -13.486 0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.132 -14.784 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.219 -15.885 1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.985 -15.745 1.154 1.00 0.00 H new ATOM 70 N LEU A 8 4.141 -13.504 -0.255 1.00 0.00 N ATOM 71 CA LEU A 8 5.395 -12.696 -0.228 1.00 0.00 C ATOM 72 C LEU A 8 5.210 -11.421 -1.068 1.00 0.00 C ATOM 73 O LEU A 8 5.508 -10.331 -0.617 1.00 0.00 O ATOM 74 CB LEU A 8 6.548 -13.562 -0.797 1.00 0.00 C ATOM 75 CG LEU A 8 7.904 -13.158 -0.188 1.00 0.00 C ATOM 76 CD1 LEU A 8 9.018 -13.965 -0.866 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.156 -11.652 -0.390 1.00 0.00 C ATOM 0 H LEU A 8 4.171 -14.316 -0.872 1.00 0.00 H new ATOM 0 HA LEU A 8 5.633 -12.399 0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.352 -14.614 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.587 -13.453 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 8 7.893 -13.367 0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.981 -13.684 -0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.846 -15.029 -0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.019 -13.756 -1.936 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.118 -11.382 0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.164 -11.424 -1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.365 -11.082 0.097 1.00 0.00 H new ATOM 89 N PHE A 9 4.673 -11.530 -2.263 1.00 0.00 N ATOM 90 CA PHE A 9 4.450 -10.272 -3.045 1.00 0.00 C ATOM 91 C PHE A 9 3.426 -9.427 -2.269 1.00 0.00 C ATOM 92 O PHE A 9 3.634 -8.246 -2.078 1.00 0.00 O ATOM 93 CB PHE A 9 3.918 -10.555 -4.468 1.00 0.00 C ATOM 94 CG PHE A 9 4.141 -9.358 -5.379 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.448 -8.988 -5.721 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.053 -8.630 -5.892 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.671 -7.897 -6.570 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.278 -7.539 -6.740 1.00 0.00 C ATOM 99 CZ PHE A 9 4.586 -7.174 -7.080 1.00 0.00 C ATOM 0 H PHE A 9 4.390 -12.399 -2.715 1.00 0.00 H new ATOM 0 HA PHE A 9 5.400 -9.750 -3.162 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.420 -11.430 -4.881 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.855 -10.790 -4.423 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.286 -9.546 -5.329 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.044 -8.912 -5.632 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.680 -7.613 -6.831 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.442 -6.979 -7.132 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.758 -6.334 -7.736 1.00 0.00 H new ATOM 109 N LEU A 10 2.321 -9.981 -1.833 1.00 0.00 N ATOM 110 CA LEU A 10 1.316 -9.142 -1.106 1.00 0.00 C ATOM 111 C LEU A 10 1.972 -8.483 0.119 1.00 0.00 C ATOM 112 O LEU A 10 1.748 -7.323 0.404 1.00 0.00 O ATOM 113 CB LEU A 10 0.120 -10.040 -0.670 1.00 0.00 C ATOM 114 CG LEU A 10 -1.014 -10.009 -1.718 1.00 0.00 C ATOM 115 CD1 LEU A 10 -0.539 -10.635 -3.035 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.210 -10.805 -1.188 1.00 0.00 C ATOM 0 H LEU A 10 2.073 -10.964 -1.946 1.00 0.00 H new ATOM 0 HA LEU A 10 0.949 -8.354 -1.764 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.463 -11.065 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.262 -9.700 0.293 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.301 -8.973 -1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.349 -10.606 -3.764 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.314 -10.074 -3.417 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.244 -11.670 -2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.014 -10.787 -1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.908 -11.836 -1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.560 -10.359 -0.257 1.00 0.00 H new ATOM 128 N GLY A 11 2.762 -9.216 0.849 1.00 0.00 N ATOM 129 CA GLY A 11 3.412 -8.638 2.062 1.00 0.00 C ATOM 130 C GLY A 11 4.157 -7.343 1.716 1.00 0.00 C ATOM 131 O GLY A 11 4.059 -6.368 2.432 1.00 0.00 O ATOM 0 H GLY A 11 2.988 -10.193 0.660 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.658 -8.437 2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.108 -9.361 2.486 1.00 0.00 H new ATOM 135 N PHE A 12 4.915 -7.310 0.648 1.00 0.00 N ATOM 136 CA PHE A 12 5.675 -6.065 0.290 1.00 0.00 C ATOM 137 C PHE A 12 4.851 -5.114 -0.590 1.00 0.00 C ATOM 138 O PHE A 12 4.968 -3.909 -0.476 1.00 0.00 O ATOM 139 CB PHE A 12 6.950 -6.436 -0.478 1.00 0.00 C ATOM 140 CG PHE A 12 7.785 -5.192 -0.714 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.592 -4.426 -1.872 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.751 -4.805 0.226 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.362 -3.277 -2.089 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.522 -3.657 0.006 1.00 0.00 C ATOM 145 CZ PHE A 12 9.327 -2.892 -1.150 1.00 0.00 C ATOM 0 H PHE A 12 5.043 -8.092 0.005 1.00 0.00 H new ATOM 0 HA PHE A 12 5.912 -5.559 1.226 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.525 -7.170 0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.691 -6.898 -1.431 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.849 -4.722 -2.597 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.900 -5.393 1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.212 -2.687 -2.981 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.268 -3.361 0.729 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.920 -2.005 -1.318 1.00 0.00 H new ATOM 155 N LEU A 13 4.025 -5.625 -1.463 1.00 0.00 N ATOM 156 CA LEU A 13 3.210 -4.718 -2.333 1.00 0.00 C ATOM 157 C LEU A 13 2.218 -3.935 -1.452 1.00 0.00 C ATOM 158 O LEU A 13 1.679 -2.922 -1.847 1.00 0.00 O ATOM 159 CB LEU A 13 2.464 -5.569 -3.399 1.00 0.00 C ATOM 160 CG LEU A 13 2.338 -4.831 -4.759 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.613 -3.487 -4.579 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.732 -4.602 -5.410 1.00 0.00 C ATOM 0 H LEU A 13 3.877 -6.623 -1.613 1.00 0.00 H new ATOM 0 HA LEU A 13 3.852 -4.004 -2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.995 -6.510 -3.546 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.469 -5.819 -3.030 1.00 0.00 H new ATOM 0 HG LEU A 13 1.752 -5.464 -5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.534 -2.984 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.615 -3.663 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.176 -2.860 -3.888 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.609 -4.083 -6.361 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.350 -3.999 -4.745 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.216 -5.564 -5.582 1.00 0.00 H new ATOM 174 N GLY A 14 1.973 -4.400 -0.255 1.00 0.00 N ATOM 175 CA GLY A 14 1.019 -3.692 0.647 1.00 0.00 C ATOM 176 C GLY A 14 1.647 -2.393 1.154 1.00 0.00 C ATOM 177 O GLY A 14 0.993 -1.374 1.264 1.00 0.00 O ATOM 0 H GLY A 14 2.394 -5.242 0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.094 -3.475 0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.758 -4.333 1.489 1.00 0.00 H new ATOM 181 N ALA A 15 2.909 -2.427 1.478 1.00 0.00 N ATOM 182 CA ALA A 15 3.624 -1.228 2.001 1.00 0.00 C ATOM 183 C ALA A 15 3.503 -0.074 1.003 1.00 0.00 C ATOM 184 O ALA A 15 3.510 1.083 1.369 1.00 0.00 O ATOM 185 CB ALA A 15 5.095 -1.620 2.149 1.00 0.00 C ATOM 0 H ALA A 15 3.492 -3.261 1.400 1.00 0.00 H new ATOM 0 HA ALA A 15 3.201 -0.906 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.661 -0.770 2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.181 -2.455 2.844 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.493 -1.914 1.178 1.00 0.00 H new ATOM 191 N ALA A 16 3.432 -0.386 -0.261 1.00 0.00 N ATOM 192 CA ALA A 16 3.356 0.661 -1.318 1.00 0.00 C ATOM 193 C ALA A 16 2.095 1.515 -1.168 1.00 0.00 C ATOM 194 O ALA A 16 2.160 2.729 -1.186 1.00 0.00 O ATOM 195 CB ALA A 16 3.374 -0.051 -2.671 1.00 0.00 C ATOM 0 H ALA A 16 3.423 -1.343 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 16 4.204 1.341 -1.232 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.320 0.687 -3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.296 -0.624 -2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.519 -0.724 -2.739 1.00 0.00 H new ATOM 201 N GLY A 17 0.950 0.906 -1.042 1.00 0.00 N ATOM 202 CA GLY A 17 -0.305 1.703 -0.916 1.00 0.00 C ATOM 203 C GLY A 17 -0.344 2.486 0.397 1.00 0.00 C ATOM 204 O GLY A 17 -0.828 3.598 0.475 1.00 0.00 O ATOM 0 H GLY A 17 0.827 -0.106 -1.021 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.384 2.394 -1.755 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.167 1.037 -0.969 1.00 0.00 H new ATOM 208 N SER A 18 0.122 1.857 1.441 1.00 0.00 N ATOM 209 CA SER A 18 0.094 2.461 2.806 1.00 0.00 C ATOM 210 C SER A 18 1.082 3.620 2.958 1.00 0.00 C ATOM 211 O SER A 18 0.924 4.495 3.787 1.00 0.00 O ATOM 212 CB SER A 18 0.520 1.366 3.784 1.00 0.00 C ATOM 213 OG SER A 18 -0.362 0.258 3.661 1.00 0.00 O ATOM 0 H SER A 18 0.532 0.924 1.404 1.00 0.00 H new ATOM 0 HA SER A 18 -0.908 2.847 2.992 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.544 1.055 3.577 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.503 1.747 4.805 1.00 0.00 H new ATOM 0 HG SER A 18 -0.059 -0.322 2.931 1.00 0.00 H new ATOM 219 N THR A 19 2.103 3.616 2.143 1.00 0.00 N ATOM 220 CA THR A 19 3.144 4.690 2.177 1.00 0.00 C ATOM 221 C THR A 19 2.719 5.834 1.250 1.00 0.00 C ATOM 222 O THR A 19 2.915 6.995 1.544 1.00 0.00 O ATOM 223 CB THR A 19 4.470 4.072 1.697 1.00 0.00 C ATOM 224 OG1 THR A 19 4.231 3.307 0.523 1.00 0.00 O ATOM 225 CG2 THR A 19 5.055 3.166 2.787 1.00 0.00 C ATOM 0 H THR A 19 2.264 2.897 1.438 1.00 0.00 H new ATOM 0 HA THR A 19 3.264 5.090 3.184 1.00 0.00 H new ATOM 0 HB THR A 19 5.180 4.870 1.481 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.287 2.352 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.993 2.734 2.437 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.239 3.752 3.687 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.349 2.366 3.013 1.00 0.00 H new ATOM 233 N MET A 20 2.149 5.501 0.120 1.00 0.00 N ATOM 234 CA MET A 20 1.712 6.536 -0.862 1.00 0.00 C ATOM 235 C MET A 20 0.400 7.178 -0.406 1.00 0.00 C ATOM 236 O MET A 20 0.137 8.333 -0.671 1.00 0.00 O ATOM 237 CB MET A 20 1.519 5.851 -2.216 1.00 0.00 C ATOM 238 CG MET A 20 2.865 5.330 -2.724 1.00 0.00 C ATOM 239 SD MET A 20 2.607 4.370 -4.236 1.00 0.00 S ATOM 240 CE MET A 20 4.319 4.408 -4.823 1.00 0.00 C ATOM 0 H MET A 20 1.966 4.540 -0.167 1.00 0.00 H new ATOM 0 HA MET A 20 2.464 7.322 -0.939 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.811 5.027 -2.121 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.095 6.554 -2.933 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.539 6.164 -2.920 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.338 4.710 -1.963 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.393 3.864 -5.764 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.628 5.442 -4.977 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.968 3.941 -4.082 1.00 0.00 H new ATOM 250 N GLY A 21 -0.426 6.433 0.273 1.00 0.00 N ATOM 251 CA GLY A 21 -1.726 6.990 0.747 1.00 0.00 C ATOM 252 C GLY A 21 -1.476 8.011 1.857 1.00 0.00 C ATOM 253 O GLY A 21 -2.370 8.722 2.272 1.00 0.00 O ATOM 0 H GLY A 21 -0.257 5.458 0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.254 7.462 -0.082 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.364 6.187 1.116 1.00 0.00 H new ATOM 257 N ALA A 22 -0.269 8.091 2.345 1.00 0.00 N ATOM 258 CA ALA A 22 0.035 9.068 3.430 1.00 0.00 C ATOM 259 C ALA A 22 0.017 10.487 2.858 1.00 0.00 C ATOM 260 O ALA A 22 -0.230 11.446 3.561 1.00 0.00 O ATOM 261 CB ALA A 22 1.419 8.769 4.011 1.00 0.00 C ATOM 0 H ALA A 22 0.521 7.522 2.040 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.715 8.984 4.216 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.643 9.482 4.804 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.432 7.758 4.418 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.170 8.853 3.225 1.00 0.00 H new ATOM 267 N ALA A 23 0.281 10.628 1.587 1.00 0.00 N ATOM 268 CA ALA A 23 0.284 11.987 0.968 1.00 0.00 C ATOM 269 C ALA A 23 -1.147 12.510 0.866 1.00 0.00 C ATOM 270 O ALA A 23 -1.446 13.619 1.262 1.00 0.00 O ATOM 271 CB ALA A 23 0.899 11.908 -0.430 1.00 0.00 C ATOM 0 H ALA A 23 0.495 9.861 0.949 1.00 0.00 H new ATOM 0 HA ALA A 23 0.872 12.664 1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.902 12.899 -0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.922 11.540 -0.357 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.312 11.229 -1.048 1.00 0.00 H new ATOM 277 N SER A 24 -2.034 11.716 0.337 1.00 0.00 N ATOM 278 CA SER A 24 -3.456 12.152 0.200 1.00 0.00 C ATOM 279 C SER A 24 -4.341 10.917 0.048 1.00 0.00 C ATOM 280 O SER A 24 -5.327 10.928 -0.662 1.00 0.00 O ATOM 281 CB SER A 24 -3.603 13.041 -1.035 1.00 0.00 C ATOM 282 OG SER A 24 -2.698 14.134 -0.936 1.00 0.00 O ATOM 0 H SER A 24 -1.836 10.777 -0.009 1.00 0.00 H new ATOM 0 HA SER A 24 -3.755 12.715 1.084 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.399 12.466 -1.938 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.627 13.407 -1.114 1.00 0.00 H new ATOM 0 HG SER A 24 -2.447 14.267 0.002 1.00 0.00 H new ATOM 288 N MET A 25 -3.990 9.849 0.712 1.00 0.00 N ATOM 289 CA MET A 25 -4.801 8.599 0.618 1.00 0.00 C ATOM 290 C MET A 25 -4.991 8.209 -0.852 1.00 0.00 C ATOM 291 O MET A 25 -4.159 8.490 -1.691 1.00 0.00 O ATOM 292 CB MET A 25 -6.169 8.823 1.270 1.00 0.00 C ATOM 293 CG MET A 25 -5.977 9.392 2.677 1.00 0.00 C ATOM 294 SD MET A 25 -7.589 9.569 3.480 1.00 0.00 S ATOM 295 CE MET A 25 -6.982 10.184 5.071 1.00 0.00 C ATOM 0 H MET A 25 -3.172 9.787 1.319 1.00 0.00 H new ATOM 0 HA MET A 25 -4.279 7.795 1.137 1.00 0.00 H new ATOM 0 HB2 MET A 25 -6.763 9.509 0.667 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.719 7.883 1.318 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.337 8.733 3.263 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.476 10.359 2.625 1.00 0.00 H new ATOM 0 HE1 MET A 25 -7.826 10.365 5.737 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.319 9.443 5.518 1.00 0.00 H new ATOM 0 HE3 MET A 25 -6.435 11.114 4.917 1.00 0.00 H new ATOM 305 N THR A 26 -6.080 7.562 -1.170 1.00 0.00 N ATOM 306 CA THR A 26 -6.321 7.156 -2.582 1.00 0.00 C ATOM 307 C THR A 26 -6.455 8.404 -3.458 1.00 0.00 C ATOM 308 O THR A 26 -7.327 9.226 -3.257 1.00 0.00 O ATOM 309 CB THR A 26 -7.611 6.337 -2.664 1.00 0.00 C ATOM 310 OG1 THR A 26 -8.691 7.103 -2.149 1.00 0.00 O ATOM 311 CG2 THR A 26 -7.456 5.056 -1.843 1.00 0.00 C ATOM 0 H THR A 26 -6.813 7.298 -0.512 1.00 0.00 H new ATOM 0 HA THR A 26 -5.483 6.554 -2.933 1.00 0.00 H new ATOM 0 HB THR A 26 -7.812 6.079 -3.704 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.487 8.057 -2.238 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.375 4.473 -1.902 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.628 4.468 -2.239 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.255 5.313 -0.803 1.00 0.00 H new ATOM 319 N LEU A 27 -5.598 8.552 -4.433 1.00 0.00 N ATOM 320 CA LEU A 27 -5.676 9.746 -5.321 1.00 0.00 C ATOM 321 C LEU A 27 -6.946 9.660 -6.176 1.00 0.00 C ATOM 322 O LEU A 27 -7.818 8.853 -5.929 1.00 0.00 O ATOM 323 CB LEU A 27 -4.433 9.794 -6.230 1.00 0.00 C ATOM 324 CG LEU A 27 -3.164 9.495 -5.416 1.00 0.00 C ATOM 325 CD1 LEU A 27 -1.942 9.633 -6.331 1.00 0.00 C ATOM 326 CD2 LEU A 27 -3.040 10.478 -4.236 1.00 0.00 C ATOM 0 H LEU A 27 -4.847 7.897 -4.652 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.710 10.652 -4.716 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.536 9.068 -7.036 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.352 10.777 -6.695 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.221 8.481 -5.020 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.036 9.423 -5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.024 8.926 -7.157 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.895 10.648 -6.725 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.137 10.254 -3.669 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.986 11.498 -4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.910 10.379 -3.587 1.00 0.00 H new ATOM 338 N THR A 28 -7.053 10.488 -7.180 1.00 0.00 N ATOM 339 CA THR A 28 -8.264 10.453 -8.048 1.00 0.00 C ATOM 340 C THR A 28 -8.057 11.378 -9.248 1.00 0.00 C ATOM 341 O THR A 28 -8.904 11.491 -10.112 1.00 0.00 O ATOM 342 CB THR A 28 -9.481 10.922 -7.246 1.00 0.00 C ATOM 343 OG1 THR A 28 -10.565 11.164 -8.132 1.00 0.00 O ATOM 344 CG2 THR A 28 -9.137 12.210 -6.496 1.00 0.00 C ATOM 0 H THR A 28 -6.355 11.186 -7.436 1.00 0.00 H new ATOM 0 HA THR A 28 -8.431 9.434 -8.398 1.00 0.00 H new ATOM 0 HB THR A 28 -9.761 10.151 -6.528 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.275 11.004 -9.055 1.00 0.00 H new ATOM 0 HG21 THR A 28 -10.005 12.542 -5.926 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.306 12.024 -5.816 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.855 12.983 -7.211 1.00 0.00 H new ATOM 352 N VAL A 29 -6.935 12.044 -9.311 1.00 0.00 N ATOM 353 CA VAL A 29 -6.675 12.960 -10.456 1.00 0.00 C ATOM 354 C VAL A 29 -6.731 12.169 -11.765 1.00 0.00 C ATOM 355 O VAL A 29 -6.374 11.009 -11.815 1.00 0.00 O ATOM 356 CB VAL A 29 -5.291 13.593 -10.299 1.00 0.00 C ATOM 357 CG1 VAL A 29 -5.077 14.642 -11.391 1.00 0.00 C ATOM 358 CG2 VAL A 29 -5.191 14.260 -8.926 1.00 0.00 C ATOM 0 H VAL A 29 -6.188 11.992 -8.618 1.00 0.00 H new ATOM 0 HA VAL A 29 -7.432 13.744 -10.474 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.528 12.820 -10.387 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.090 15.091 -11.276 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.148 14.168 -12.370 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.840 15.416 -11.306 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.206 14.712 -8.812 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.956 15.032 -8.840 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.340 13.513 -8.147 1.00 0.00 H new ATOM 368 N GLN A 30 -7.176 12.787 -12.824 1.00 0.00 N ATOM 369 CA GLN A 30 -7.254 12.069 -14.127 1.00 0.00 C ATOM 370 C GLN A 30 -5.854 11.597 -14.533 1.00 0.00 C ATOM 371 O GLN A 30 -4.934 11.600 -13.739 1.00 0.00 O ATOM 372 CB GLN A 30 -7.813 13.010 -15.201 1.00 0.00 C ATOM 373 CG GLN A 30 -7.008 14.313 -15.221 1.00 0.00 C ATOM 374 CD GLN A 30 -7.582 15.250 -16.285 1.00 0.00 C ATOM 375 OE1 GLN A 30 -7.304 15.100 -17.457 1.00 0.00 O ATOM 376 NE2 GLN A 30 -8.378 16.219 -15.923 1.00 0.00 N ATOM 0 H GLN A 30 -7.489 13.758 -12.843 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.913 11.206 -14.028 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.768 12.529 -16.178 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.863 13.224 -14.999 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.045 14.791 -14.242 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.960 14.102 -15.434 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.612 16.346 -14.938 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.766 16.849 -16.625 1.00 0.00 H new ATOM 385 N ALA A 31 -5.688 11.193 -15.763 1.00 0.00 N ATOM 386 CA ALA A 31 -4.349 10.721 -16.221 1.00 0.00 C ATOM 387 C ALA A 31 -4.367 10.535 -17.738 1.00 0.00 C ATOM 388 O ALA A 31 -5.267 10.985 -18.420 1.00 0.00 O ATOM 389 CB ALA A 31 -4.021 9.388 -15.547 1.00 0.00 C ATOM 0 H ALA A 31 -6.422 11.169 -16.471 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.592 11.458 -15.954 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.043 9.042 -15.881 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.009 9.521 -14.465 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.777 8.650 -15.814 1.00 0.00 H new TER 395 ALA A 31