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 -27:sc= 0.576 USER MOD Single : A 19 THR OG1 : rot -104:sc= 1.2 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -57:sc= 0.477 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.563 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 0.591 -18.051 2.893 1.00 0.00 N ATOM 2 CA ALA A 2 0.116 -19.459 2.797 1.00 0.00 C ATOM 3 C ALA A 2 -0.581 -19.671 1.448 1.00 0.00 C ATOM 4 O ALA A 2 -0.706 -18.759 0.660 1.00 0.00 O ATOM 5 CB ALA A 2 -0.866 -19.745 3.936 1.00 0.00 C ATOM 0 HA ALA A 2 0.966 -20.137 2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.214 -20.776 3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.367 -19.595 4.893 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.717 -19.069 3.861 1.00 0.00 H new ATOM 11 N VAL A 3 -1.022 -20.875 1.183 1.00 0.00 N ATOM 12 CA VAL A 3 -1.713 -21.189 -0.112 1.00 0.00 C ATOM 13 C VAL A 3 -0.763 -20.985 -1.302 1.00 0.00 C ATOM 14 O VAL A 3 -0.941 -21.570 -2.352 1.00 0.00 O ATOM 15 CB VAL A 3 -2.967 -20.312 -0.276 1.00 0.00 C ATOM 16 CG1 VAL A 3 -3.830 -20.852 -1.421 1.00 0.00 C ATOM 17 CG2 VAL A 3 -3.778 -20.337 1.024 1.00 0.00 C ATOM 0 H VAL A 3 -0.932 -21.668 1.818 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.016 -22.236 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.665 -19.290 -0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.717 -20.228 -1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.256 -20.837 -2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.132 -21.875 -1.198 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.667 -19.716 0.910 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.077 -21.361 1.247 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.168 -19.951 1.841 1.00 0.00 H new ATOM 27 N GLY A 4 0.250 -20.182 -1.146 1.00 0.00 N ATOM 28 CA GLY A 4 1.217 -19.961 -2.252 1.00 0.00 C ATOM 29 C GLY A 4 2.215 -18.858 -1.898 1.00 0.00 C ATOM 30 O GLY A 4 2.100 -18.185 -0.892 1.00 0.00 O ATOM 0 H GLY A 4 0.450 -19.664 -0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.753 -20.887 -2.461 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.679 -19.691 -3.161 1.00 0.00 H new ATOM 34 N ILE A 5 3.186 -18.669 -2.743 1.00 0.00 N ATOM 35 CA ILE A 5 4.211 -17.611 -2.516 1.00 0.00 C ATOM 36 C ILE A 5 3.536 -16.242 -2.665 1.00 0.00 C ATOM 37 O ILE A 5 4.077 -15.222 -2.286 1.00 0.00 O ATOM 38 CB ILE A 5 5.359 -17.808 -3.528 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.742 -19.301 -3.592 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.580 -16.977 -3.100 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.922 -19.506 -4.552 1.00 0.00 C ATOM 0 H ILE A 5 3.317 -19.211 -3.597 1.00 0.00 H new ATOM 0 HA ILE A 5 4.636 -17.672 -1.514 1.00 0.00 H new ATOM 0 HB ILE A 5 5.030 -17.477 -4.513 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.007 -19.659 -2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.887 -19.889 -3.925 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.387 -17.120 -3.818 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.308 -15.922 -3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.911 -17.299 -2.113 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.182 -20.564 -4.588 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.643 -19.167 -5.550 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.780 -18.933 -4.201 1.00 0.00 H new ATOM 53 N GLY A 6 2.345 -16.230 -3.216 1.00 0.00 N ATOM 54 CA GLY A 6 1.596 -14.940 -3.406 1.00 0.00 C ATOM 55 C GLY A 6 1.665 -14.131 -2.104 1.00 0.00 C ATOM 56 O GLY A 6 1.552 -12.922 -2.089 1.00 0.00 O ATOM 0 H GLY A 6 1.855 -17.062 -3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.029 -14.370 -4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.558 -15.142 -3.670 1.00 0.00 H new ATOM 60 N ALA A 7 1.843 -14.823 -1.013 1.00 0.00 N ATOM 61 CA ALA A 7 1.921 -14.178 0.329 1.00 0.00 C ATOM 62 C ALA A 7 3.125 -13.235 0.423 1.00 0.00 C ATOM 63 O ALA A 7 3.100 -12.246 1.129 1.00 0.00 O ATOM 64 CB ALA A 7 2.139 -15.289 1.354 1.00 0.00 C ATOM 0 H ALA A 7 1.940 -15.838 -0.996 1.00 0.00 H new ATOM 0 HA ALA A 7 1.007 -13.610 0.504 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.202 -14.856 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.305 -15.990 1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.066 -15.816 1.128 1.00 0.00 H new ATOM 70 N LEU A 8 4.186 -13.543 -0.276 1.00 0.00 N ATOM 71 CA LEU A 8 5.406 -12.679 -0.225 1.00 0.00 C ATOM 72 C LEU A 8 5.212 -11.416 -1.070 1.00 0.00 C ATOM 73 O LEU A 8 5.497 -10.324 -0.619 1.00 0.00 O ATOM 74 CB LEU A 8 6.626 -13.461 -0.747 1.00 0.00 C ATOM 75 CG LEU A 8 6.684 -14.872 -0.127 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.029 -15.526 -0.482 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.540 -14.801 1.407 1.00 0.00 C ATOM 0 H LEU A 8 4.262 -14.359 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 8 5.574 -12.387 0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.575 -13.539 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.540 -12.917 -0.509 1.00 0.00 H new ATOM 0 HG LEU A 8 5.861 -15.464 -0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.075 -16.524 -0.046 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.123 -15.599 -1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.844 -14.920 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.584 -15.807 1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.351 -14.201 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.584 -14.344 1.662 1.00 0.00 H new ATOM 89 N PHE A 9 4.692 -11.535 -2.271 1.00 0.00 N ATOM 90 CA PHE A 9 4.471 -10.280 -3.058 1.00 0.00 C ATOM 91 C PHE A 9 3.442 -9.438 -2.284 1.00 0.00 C ATOM 92 O PHE A 9 3.625 -8.250 -2.119 1.00 0.00 O ATOM 93 CB PHE A 9 3.944 -10.570 -4.481 1.00 0.00 C ATOM 94 CG PHE A 9 4.151 -9.367 -5.388 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.452 -8.984 -5.736 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.053 -8.646 -5.891 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.660 -7.886 -6.579 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.265 -7.551 -6.736 1.00 0.00 C ATOM 99 CZ PHE A 9 4.567 -7.171 -7.080 1.00 0.00 C ATOM 0 H PHE A 9 4.421 -12.408 -2.724 1.00 0.00 H new ATOM 0 HA PHE A 9 5.419 -9.754 -3.176 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.459 -11.437 -4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.884 -10.820 -4.437 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.297 -9.537 -5.353 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.048 -8.937 -5.625 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.665 -7.591 -6.843 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.422 -6.998 -7.123 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.728 -6.326 -7.732 1.00 0.00 H new ATOM 109 N LEU A 10 2.362 -10.013 -1.825 1.00 0.00 N ATOM 110 CA LEU A 10 1.343 -9.199 -1.099 1.00 0.00 C ATOM 111 C LEU A 10 1.981 -8.502 0.111 1.00 0.00 C ATOM 112 O LEU A 10 1.725 -7.346 0.383 1.00 0.00 O ATOM 113 CB LEU A 10 0.201 -10.125 -0.643 1.00 0.00 C ATOM 114 CG LEU A 10 -0.814 -9.384 0.256 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.320 -8.101 -0.434 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.998 -10.319 0.536 1.00 0.00 C ATOM 0 H LEU A 10 2.142 -11.004 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 10 0.948 -8.430 -1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.312 -10.526 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.616 -10.974 -0.100 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.326 -9.101 1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.033 -7.595 0.217 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.478 -7.439 -0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.807 -8.361 -1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.723 -9.808 1.170 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.472 -10.598 -0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.641 -11.216 1.042 1.00 0.00 H new ATOM 128 N GLY A 11 2.792 -9.205 0.849 1.00 0.00 N ATOM 129 CA GLY A 11 3.428 -8.600 2.054 1.00 0.00 C ATOM 130 C GLY A 11 4.152 -7.294 1.705 1.00 0.00 C ATOM 131 O GLY A 11 4.027 -6.316 2.415 1.00 0.00 O ATOM 0 H GLY A 11 3.044 -10.177 0.670 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.668 -8.406 2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.136 -9.306 2.488 1.00 0.00 H new ATOM 135 N PHE A 12 4.927 -7.250 0.650 1.00 0.00 N ATOM 136 CA PHE A 12 5.673 -5.992 0.302 1.00 0.00 C ATOM 137 C PHE A 12 4.850 -5.048 -0.581 1.00 0.00 C ATOM 138 O PHE A 12 4.947 -3.842 -0.455 1.00 0.00 O ATOM 139 CB PHE A 12 6.958 -6.333 -0.454 1.00 0.00 C ATOM 140 CG PHE A 12 7.824 -7.237 0.401 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.460 -6.714 1.535 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.991 -8.594 0.072 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.260 -7.539 2.335 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.791 -9.416 0.874 1.00 0.00 C ATOM 145 CZ PHE A 12 9.426 -8.889 2.005 1.00 0.00 C ATOM 0 H PHE A 12 5.078 -8.030 0.011 1.00 0.00 H new ATOM 0 HA PHE A 12 5.890 -5.493 1.246 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.718 -6.826 -1.396 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.500 -5.420 -0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.333 -5.673 1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.502 -9.002 -0.800 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.750 -7.133 3.208 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.919 -10.458 0.620 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.044 -9.524 2.623 1.00 0.00 H new ATOM 155 N LEU A 13 4.045 -5.564 -1.471 1.00 0.00 N ATOM 156 CA LEU A 13 3.234 -4.661 -2.345 1.00 0.00 C ATOM 157 C LEU A 13 2.234 -3.885 -1.467 1.00 0.00 C ATOM 158 O LEU A 13 1.667 -2.893 -1.874 1.00 0.00 O ATOM 159 CB LEU A 13 2.496 -5.519 -3.412 1.00 0.00 C ATOM 160 CG LEU A 13 2.373 -4.787 -4.777 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.646 -3.445 -4.606 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.770 -4.560 -5.423 1.00 0.00 C ATOM 0 H LEU A 13 3.913 -6.563 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 13 3.874 -3.944 -2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.031 -6.458 -3.553 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.500 -5.771 -3.047 1.00 0.00 H new ATOM 0 HG LEU A 13 1.789 -5.423 -5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.569 -2.947 -5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.647 -3.621 -4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.205 -2.814 -3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.651 -4.046 -6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.384 -3.953 -4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.255 -5.522 -5.588 1.00 0.00 H new ATOM 174 N GLY A 14 2.015 -4.336 -0.261 1.00 0.00 N ATOM 175 CA GLY A 14 1.053 -3.636 0.642 1.00 0.00 C ATOM 176 C GLY A 14 1.662 -2.332 1.163 1.00 0.00 C ATOM 177 O GLY A 14 0.995 -1.321 1.258 1.00 0.00 O ATOM 0 H GLY A 14 2.461 -5.161 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.129 -3.424 0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.793 -4.284 1.479 1.00 0.00 H new ATOM 181 N ALA A 15 2.919 -2.350 1.514 1.00 0.00 N ATOM 182 CA ALA A 15 3.607 -1.140 2.052 1.00 0.00 C ATOM 183 C ALA A 15 3.487 0.014 1.055 1.00 0.00 C ATOM 184 O ALA A 15 3.450 1.171 1.422 1.00 0.00 O ATOM 185 CB ALA A 15 5.082 -1.505 2.229 1.00 0.00 C ATOM 0 H ALA A 15 3.514 -3.176 1.448 1.00 0.00 H new ATOM 0 HA ALA A 15 3.160 -0.829 2.996 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.625 -0.645 2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.169 -2.339 2.925 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.504 -1.791 1.266 1.00 0.00 H new ATOM 191 N ALA A 16 3.467 -0.298 -0.211 1.00 0.00 N ATOM 192 CA ALA A 16 3.397 0.748 -1.270 1.00 0.00 C ATOM 193 C ALA A 16 2.115 1.573 -1.142 1.00 0.00 C ATOM 194 O ALA A 16 2.150 2.788 -1.173 1.00 0.00 O ATOM 195 CB ALA A 16 3.457 0.032 -2.619 1.00 0.00 C ATOM 0 H ALA A 16 3.497 -1.255 -0.563 1.00 0.00 H new ATOM 0 HA ALA A 16 4.228 1.446 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.408 0.766 -3.423 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.390 -0.526 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.615 -0.655 -2.704 1.00 0.00 H new ATOM 201 N GLY A 17 0.986 0.935 -1.016 1.00 0.00 N ATOM 202 CA GLY A 17 -0.288 1.702 -0.909 1.00 0.00 C ATOM 203 C GLY A 17 -0.352 2.500 0.396 1.00 0.00 C ATOM 204 O GLY A 17 -0.863 3.600 0.460 1.00 0.00 O ATOM 0 H GLY A 17 0.889 -0.080 -0.982 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.378 2.381 -1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.133 1.015 -0.959 1.00 0.00 H new ATOM 208 N SER A 18 0.132 1.893 1.447 1.00 0.00 N ATOM 209 CA SER A 18 0.090 2.506 2.806 1.00 0.00 C ATOM 210 C SER A 18 1.055 3.686 2.958 1.00 0.00 C ATOM 211 O SER A 18 0.873 4.561 3.781 1.00 0.00 O ATOM 212 CB SER A 18 0.533 1.427 3.792 1.00 0.00 C ATOM 213 OG SER A 18 1.903 1.121 3.568 1.00 0.00 O ATOM 0 H SER A 18 0.567 0.971 1.418 1.00 0.00 H new ATOM 0 HA SER A 18 -0.920 2.876 2.983 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.388 1.772 4.816 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.077 0.532 3.668 1.00 0.00 H new ATOM 0 HG SER A 18 2.131 1.307 2.633 1.00 0.00 H new ATOM 219 N THR A 19 2.084 3.703 2.151 1.00 0.00 N ATOM 220 CA THR A 19 3.102 4.799 2.194 1.00 0.00 C ATOM 221 C THR A 19 2.662 5.931 1.261 1.00 0.00 C ATOM 222 O THR A 19 2.826 7.098 1.554 1.00 0.00 O ATOM 223 CB THR A 19 4.446 4.215 1.730 1.00 0.00 C ATOM 224 OG1 THR A 19 4.244 3.459 0.544 1.00 0.00 O ATOM 225 CG2 THR A 19 5.031 3.307 2.819 1.00 0.00 C ATOM 0 H THR A 19 2.266 2.987 1.448 1.00 0.00 H new ATOM 0 HA THR A 19 3.202 5.200 3.203 1.00 0.00 H new ATOM 0 HB THR A 19 5.142 5.031 1.536 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.269 2.503 0.757 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.983 2.899 2.480 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.188 3.885 3.729 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.338 2.491 3.023 1.00 0.00 H new ATOM 233 N MET A 20 2.116 5.582 0.125 1.00 0.00 N ATOM 234 CA MET A 20 1.668 6.604 -0.865 1.00 0.00 C ATOM 235 C MET A 20 0.343 7.221 -0.415 1.00 0.00 C ATOM 236 O MET A 20 -0.344 7.869 -1.179 1.00 0.00 O ATOM 237 CB MET A 20 1.495 5.904 -2.216 1.00 0.00 C ATOM 238 CG MET A 20 2.843 5.356 -2.699 1.00 0.00 C ATOM 239 SD MET A 20 3.932 6.732 -3.157 1.00 0.00 S ATOM 240 CE MET A 20 3.431 6.879 -4.893 1.00 0.00 C ATOM 0 H MET A 20 1.960 4.616 -0.162 1.00 0.00 H new ATOM 0 HA MET A 20 2.404 7.404 -0.947 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.775 5.091 -2.124 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.094 6.604 -2.949 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.306 4.759 -1.914 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.693 4.697 -3.555 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.993 7.684 -5.367 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.634 5.941 -5.411 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.365 7.100 -4.947 1.00 0.00 H new ATOM 250 N GLY A 21 -0.018 7.027 0.824 1.00 0.00 N ATOM 251 CA GLY A 21 -1.297 7.603 1.330 1.00 0.00 C ATOM 252 C GLY A 21 -1.158 9.121 1.450 1.00 0.00 C ATOM 253 O GLY A 21 -2.102 9.818 1.768 1.00 0.00 O ATOM 0 H GLY A 21 0.518 6.494 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.114 7.354 0.653 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.544 7.172 2.300 1.00 0.00 H new ATOM 257 N ALA A 22 0.014 9.643 1.200 1.00 0.00 N ATOM 258 CA ALA A 22 0.217 11.117 1.298 1.00 0.00 C ATOM 259 C ALA A 22 -0.491 11.809 0.133 1.00 0.00 C ATOM 260 O ALA A 22 -0.915 12.943 0.237 1.00 0.00 O ATOM 261 CB ALA A 22 1.714 11.431 1.242 1.00 0.00 C ATOM 0 H ALA A 22 0.841 9.110 0.932 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.196 11.478 2.240 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.863 12.508 1.314 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.220 10.939 2.072 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.127 11.070 0.300 1.00 0.00 H new ATOM 267 N ALA A 23 -0.625 11.135 -0.977 1.00 0.00 N ATOM 268 CA ALA A 23 -1.306 11.754 -2.150 1.00 0.00 C ATOM 269 C ALA A 23 -2.800 11.881 -1.860 1.00 0.00 C ATOM 270 O ALA A 23 -3.578 12.270 -2.708 1.00 0.00 O ATOM 271 CB ALA A 23 -1.102 10.872 -3.381 1.00 0.00 C ATOM 0 H ALA A 23 -0.292 10.182 -1.122 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.884 12.742 -2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.600 11.324 -4.239 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.036 10.777 -3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.525 9.885 -3.195 1.00 0.00 H new ATOM 277 N SER A 24 -3.206 11.554 -0.664 1.00 0.00 N ATOM 278 CA SER A 24 -4.651 11.650 -0.301 1.00 0.00 C ATOM 279 C SER A 24 -5.000 13.106 0.016 1.00 0.00 C ATOM 280 O SER A 24 -5.634 13.400 1.009 1.00 0.00 O ATOM 281 CB SER A 24 -4.922 10.787 0.931 1.00 0.00 C ATOM 282 OG SER A 24 -6.315 10.791 1.212 1.00 0.00 O ATOM 0 H SER A 24 -2.596 11.222 0.083 1.00 0.00 H new ATOM 0 HA SER A 24 -5.260 11.301 -1.135 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.578 9.767 0.758 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.366 11.170 1.787 1.00 0.00 H new ATOM 0 HG SER A 24 -6.621 11.714 1.334 1.00 0.00 H new ATOM 288 N MET A 25 -4.586 14.019 -0.822 1.00 0.00 N ATOM 289 CA MET A 25 -4.888 15.463 -0.578 1.00 0.00 C ATOM 290 C MET A 25 -4.456 15.855 0.839 1.00 0.00 C ATOM 291 O MET A 25 -3.934 15.050 1.585 1.00 0.00 O ATOM 292 CB MET A 25 -6.391 15.704 -0.740 1.00 0.00 C ATOM 293 CG MET A 25 -6.852 15.162 -2.095 1.00 0.00 C ATOM 294 SD MET A 25 -8.591 15.587 -2.356 1.00 0.00 S ATOM 295 CE MET A 25 -8.610 15.372 -4.152 1.00 0.00 C ATOM 0 H MET A 25 -4.050 13.828 -1.668 1.00 0.00 H new ATOM 0 HA MET A 25 -4.341 16.070 -1.299 1.00 0.00 H new ATOM 0 HB2 MET A 25 -6.938 15.213 0.065 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.609 16.770 -0.669 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.240 15.582 -2.894 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.722 14.080 -2.129 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.608 15.587 -4.534 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.892 16.054 -4.608 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.341 14.345 -4.398 1.00 0.00 H new ATOM 305 N THR A 26 -4.668 17.086 1.214 1.00 0.00 N ATOM 306 CA THR A 26 -4.269 17.528 2.581 1.00 0.00 C ATOM 307 C THR A 26 -5.152 16.833 3.621 1.00 0.00 C ATOM 308 O THR A 26 -4.836 15.762 4.098 1.00 0.00 O ATOM 309 CB THR A 26 -4.441 19.046 2.697 1.00 0.00 C ATOM 310 OG1 THR A 26 -5.781 19.395 2.380 1.00 0.00 O ATOM 311 CG2 THR A 26 -3.487 19.745 1.727 1.00 0.00 C ATOM 0 H THR A 26 -5.100 17.805 0.634 1.00 0.00 H new ATOM 0 HA THR A 26 -3.226 17.266 2.757 1.00 0.00 H new ATOM 0 HB THR A 26 -4.215 19.361 3.716 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.893 20.366 2.456 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.610 20.825 1.810 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.459 19.477 1.971 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.711 19.432 0.707 1.00 0.00 H new ATOM 319 N LEU A 27 -6.256 17.434 3.976 1.00 0.00 N ATOM 320 CA LEU A 27 -7.155 16.808 4.983 1.00 0.00 C ATOM 321 C LEU A 27 -7.752 15.526 4.395 1.00 0.00 C ATOM 322 O LEU A 27 -8.502 15.561 3.440 1.00 0.00 O ATOM 323 CB LEU A 27 -8.271 17.804 5.349 1.00 0.00 C ATOM 324 CG LEU A 27 -9.369 17.141 6.212 1.00 0.00 C ATOM 325 CD1 LEU A 27 -8.748 16.406 7.416 1.00 0.00 C ATOM 326 CD2 LEU A 27 -10.332 18.227 6.715 1.00 0.00 C ATOM 0 H LEU A 27 -6.573 18.332 3.611 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.596 16.556 5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.843 18.648 5.890 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.716 18.203 4.437 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.906 16.413 5.604 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.539 15.947 8.009 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.067 15.633 7.059 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.198 17.117 8.032 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.110 17.769 7.325 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.781 18.952 7.314 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.788 18.731 5.863 1.00 0.00 H new ATOM 338 N THR A 28 -7.425 14.393 4.956 1.00 0.00 N ATOM 339 CA THR A 28 -7.975 13.113 4.428 1.00 0.00 C ATOM 340 C THR A 28 -9.480 13.056 4.695 1.00 0.00 C ATOM 341 O THR A 28 -9.945 13.403 5.763 1.00 0.00 O ATOM 342 CB THR A 28 -7.289 11.937 5.126 1.00 0.00 C ATOM 343 OG1 THR A 28 -7.662 11.919 6.498 1.00 0.00 O ATOM 344 CG2 THR A 28 -5.770 12.088 5.013 1.00 0.00 C ATOM 0 H THR A 28 -6.801 14.299 5.757 1.00 0.00 H new ATOM 0 HA THR A 28 -7.794 13.055 3.355 1.00 0.00 H new ATOM 0 HB THR A 28 -7.596 11.005 4.652 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.225 11.165 6.946 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.283 11.249 5.511 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.483 12.102 3.962 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.461 13.020 5.486 1.00 0.00 H new ATOM 352 N VAL A 29 -10.247 12.618 3.733 1.00 0.00 N ATOM 353 CA VAL A 29 -11.721 12.541 3.933 1.00 0.00 C ATOM 354 C VAL A 29 -12.039 11.481 4.991 1.00 0.00 C ATOM 355 O VAL A 29 -11.245 10.599 5.257 1.00 0.00 O ATOM 356 CB VAL A 29 -12.401 12.167 2.611 1.00 0.00 C ATOM 357 CG1 VAL A 29 -12.190 13.290 1.595 1.00 0.00 C ATOM 358 CG2 VAL A 29 -11.800 10.867 2.064 1.00 0.00 C ATOM 0 H VAL A 29 -9.916 12.311 2.818 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.092 13.510 4.268 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.467 12.024 2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -12.673 13.025 0.654 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -12.624 14.214 1.978 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -11.123 13.433 1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -12.288 10.608 1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -10.732 11.004 1.893 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -11.952 10.064 2.786 1.00 0.00 H new ATOM 368 N GLN A 30 -13.193 11.558 5.596 1.00 0.00 N ATOM 369 CA GLN A 30 -13.559 10.555 6.634 1.00 0.00 C ATOM 370 C GLN A 30 -13.660 9.170 5.991 1.00 0.00 C ATOM 371 O GLN A 30 -14.086 9.030 4.862 1.00 0.00 O ATOM 372 CB GLN A 30 -14.908 10.927 7.254 1.00 0.00 C ATOM 373 CG GLN A 30 -14.832 12.333 7.859 1.00 0.00 C ATOM 374 CD GLN A 30 -13.886 12.328 9.062 1.00 0.00 C ATOM 375 OE1 GLN A 30 -13.992 11.484 9.930 1.00 0.00 O ATOM 376 NE2 GLN A 30 -12.957 13.240 9.151 1.00 0.00 N ATOM 0 H GLN A 30 -13.898 12.273 5.416 1.00 0.00 H new ATOM 0 HA GLN A 30 -12.794 10.542 7.410 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -15.690 10.890 6.495 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -15.176 10.204 8.024 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -14.480 13.043 7.110 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -15.825 12.661 8.167 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -12.867 13.949 8.423 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -12.321 13.244 9.948 1.00 0.00 H new ATOM 385 N ALA A 31 -13.270 8.147 6.700 1.00 0.00 N ATOM 386 CA ALA A 31 -13.343 6.772 6.128 1.00 0.00 C ATOM 387 C ALA A 31 -14.810 6.372 5.947 1.00 0.00 C ATOM 388 O ALA A 31 -15.583 6.374 6.883 1.00 0.00 O ATOM 389 CB ALA A 31 -12.660 5.787 7.079 1.00 0.00 C ATOM 0 H ALA A 31 -12.904 8.203 7.650 1.00 0.00 H new ATOM 0 HA ALA A 31 -12.839 6.753 5.162 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -12.713 4.782 6.661 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -11.616 6.071 7.209 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.164 5.805 8.045 1.00 0.00 H new TER 395 ALA A 31