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 -110:sc= 1.31 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 27:sc= 0.455 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -0.920 -23.444 0.913 1.00 0.00 N ATOM 2 CA ALA A 2 0.139 -24.316 0.330 1.00 0.00 C ATOM 3 C ALA A 2 0.760 -23.625 -0.886 1.00 0.00 C ATOM 4 O ALA A 2 0.069 -23.192 -1.787 1.00 0.00 O ATOM 5 CB ALA A 2 -0.479 -25.649 -0.101 1.00 0.00 C ATOM 0 HA ALA A 2 0.912 -24.497 1.077 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.294 -26.288 -0.528 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.920 -26.142 0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.252 -25.467 -0.848 1.00 0.00 H new ATOM 11 N VAL A 3 2.062 -23.523 -0.920 1.00 0.00 N ATOM 12 CA VAL A 3 2.739 -22.866 -2.078 1.00 0.00 C ATOM 13 C VAL A 3 2.147 -21.466 -2.290 1.00 0.00 C ATOM 14 O VAL A 3 1.977 -21.005 -3.401 1.00 0.00 O ATOM 15 CB VAL A 3 2.540 -23.728 -3.340 1.00 0.00 C ATOM 16 CG1 VAL A 3 3.561 -23.342 -4.427 1.00 0.00 C ATOM 17 CG2 VAL A 3 2.729 -25.209 -2.984 1.00 0.00 C ATOM 0 H VAL A 3 2.689 -23.868 -0.193 1.00 0.00 H new ATOM 0 HA VAL A 3 3.806 -22.770 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 3 1.533 -23.557 -3.720 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.404 -23.962 -5.310 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.431 -22.293 -4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.571 -23.498 -4.049 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.588 -25.819 -3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.735 -25.364 -2.594 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.998 -25.498 -2.229 1.00 0.00 H new ATOM 27 N GLY A 4 1.833 -20.783 -1.225 1.00 0.00 N ATOM 28 CA GLY A 4 1.258 -19.409 -1.353 1.00 0.00 C ATOM 29 C GLY A 4 2.356 -18.352 -1.448 1.00 0.00 C ATOM 30 O GLY A 4 2.539 -17.552 -0.553 1.00 0.00 O ATOM 0 H GLY A 4 1.949 -21.115 -0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.625 -19.359 -2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.621 -19.198 -0.494 1.00 0.00 H new ATOM 34 N ILE A 5 3.074 -18.322 -2.534 1.00 0.00 N ATOM 35 CA ILE A 5 4.145 -17.300 -2.708 1.00 0.00 C ATOM 36 C ILE A 5 3.485 -15.927 -2.817 1.00 0.00 C ATOM 37 O ILE A 5 4.054 -14.914 -2.461 1.00 0.00 O ATOM 38 CB ILE A 5 4.939 -17.653 -3.968 1.00 0.00 C ATOM 39 CG1 ILE A 5 6.098 -16.666 -4.135 1.00 0.00 C ATOM 40 CG2 ILE A 5 4.024 -17.583 -5.197 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.963 -17.080 -5.329 1.00 0.00 C ATOM 0 H ILE A 5 2.965 -18.967 -3.316 1.00 0.00 H new ATOM 0 HA ILE A 5 4.832 -17.281 -1.862 1.00 0.00 H new ATOM 0 HB ILE A 5 5.333 -18.665 -3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.711 -15.658 -4.287 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.701 -16.642 -3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.595 -17.835 -6.091 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.203 -18.290 -5.080 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.623 -16.574 -5.295 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.786 -16.375 -5.444 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.363 -18.080 -5.159 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.357 -17.080 -6.235 1.00 0.00 H new ATOM 53 N GLY A 6 2.269 -15.905 -3.300 1.00 0.00 N ATOM 54 CA GLY A 6 1.527 -14.607 -3.429 1.00 0.00 C ATOM 55 C GLY A 6 1.623 -13.858 -2.092 1.00 0.00 C ATOM 56 O GLY A 6 1.577 -12.644 -2.029 1.00 0.00 O ATOM 0 H GLY A 6 1.755 -16.729 -3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.953 -14.005 -4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.484 -14.791 -3.687 1.00 0.00 H new ATOM 60 N ALA A 7 1.750 -14.601 -1.027 1.00 0.00 N ATOM 61 CA ALA A 7 1.845 -14.017 0.343 1.00 0.00 C ATOM 62 C ALA A 7 3.096 -13.142 0.486 1.00 0.00 C ATOM 63 O ALA A 7 3.112 -12.178 1.225 1.00 0.00 O ATOM 64 CB ALA A 7 1.998 -15.182 1.322 1.00 0.00 C ATOM 0 H ALA A 7 1.793 -15.620 -1.050 1.00 0.00 H new ATOM 0 HA ALA A 7 0.959 -13.412 0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.071 -14.796 2.339 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.131 -15.838 1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.901 -15.743 1.081 1.00 0.00 H new ATOM 70 N LEU A 8 4.148 -13.481 -0.211 1.00 0.00 N ATOM 71 CA LEU A 8 5.411 -12.687 -0.116 1.00 0.00 C ATOM 72 C LEU A 8 5.284 -11.389 -0.918 1.00 0.00 C ATOM 73 O LEU A 8 5.614 -10.326 -0.422 1.00 0.00 O ATOM 74 CB LEU A 8 6.590 -13.517 -0.657 1.00 0.00 C ATOM 75 CG LEU A 8 6.556 -14.950 -0.087 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.843 -15.685 -0.493 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.445 -14.919 1.451 1.00 0.00 C ATOM 0 H LEU A 8 4.188 -14.278 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 8 5.592 -12.439 0.930 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.547 -13.552 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.532 -13.037 -0.391 1.00 0.00 H new ATOM 0 HG LEU A 8 5.686 -15.470 -0.488 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.825 -16.699 -0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.912 -15.725 -1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.707 -15.153 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.422 -15.939 1.835 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.305 -14.394 1.867 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.530 -14.402 1.739 1.00 0.00 H new ATOM 89 N PHE A 9 4.767 -11.438 -2.125 1.00 0.00 N ATOM 90 CA PHE A 9 4.603 -10.143 -2.857 1.00 0.00 C ATOM 91 C PHE A 9 3.579 -9.310 -2.078 1.00 0.00 C ATOM 92 O PHE A 9 3.795 -8.136 -1.861 1.00 0.00 O ATOM 93 CB PHE A 9 4.100 -10.327 -4.293 1.00 0.00 C ATOM 94 CG PHE A 9 5.167 -11.025 -5.114 1.00 0.00 C ATOM 95 CD1 PHE A 9 6.168 -10.272 -5.745 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.156 -12.421 -5.244 1.00 0.00 C ATOM 97 CE1 PHE A 9 7.156 -10.915 -6.502 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.144 -13.061 -6.002 1.00 0.00 C ATOM 99 CZ PHE A 9 7.142 -12.309 -6.631 1.00 0.00 C ATOM 0 H PHE A 9 4.464 -12.279 -2.616 1.00 0.00 H new ATOM 0 HA PHE A 9 5.577 -9.658 -2.923 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.181 -10.914 -4.296 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.862 -9.359 -4.734 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.177 -9.196 -5.647 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.386 -13.003 -4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.928 -10.335 -6.986 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.136 -14.136 -6.101 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.902 -12.804 -7.217 1.00 0.00 H new ATOM 109 N LEU A 10 2.469 -9.866 -1.658 1.00 0.00 N ATOM 110 CA LEU A 10 1.463 -9.039 -0.922 1.00 0.00 C ATOM 111 C LEU A 10 2.130 -8.335 0.266 1.00 0.00 C ATOM 112 O LEU A 10 1.900 -7.168 0.515 1.00 0.00 O ATOM 113 CB LEU A 10 0.328 -9.959 -0.432 1.00 0.00 C ATOM 114 CG LEU A 10 -0.663 -9.205 0.483 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.176 -7.926 -0.206 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.844 -10.132 0.799 1.00 0.00 C ATOM 0 H LEU A 10 2.218 -10.846 -1.791 1.00 0.00 H new ATOM 0 HA LEU A 10 1.054 -8.277 -1.585 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.207 -10.366 -1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.753 -10.804 0.110 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.154 -8.916 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.872 -7.411 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.334 -7.270 -0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.685 -8.191 -1.133 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.552 -9.612 1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.341 -10.418 -0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.480 -11.026 1.306 1.00 0.00 H new ATOM 128 N GLY A 11 2.946 -9.033 1.003 1.00 0.00 N ATOM 129 CA GLY A 11 3.618 -8.405 2.178 1.00 0.00 C ATOM 130 C GLY A 11 4.303 -7.093 1.772 1.00 0.00 C ATOM 131 O GLY A 11 4.186 -6.095 2.454 1.00 0.00 O ATOM 0 H GLY A 11 3.178 -10.013 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.886 -8.212 2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.355 -9.093 2.593 1.00 0.00 H new ATOM 135 N PHE A 12 5.023 -7.075 0.674 1.00 0.00 N ATOM 136 CA PHE A 12 5.722 -5.823 0.230 1.00 0.00 C ATOM 137 C PHE A 12 4.839 -4.982 -0.704 1.00 0.00 C ATOM 138 O PHE A 12 4.884 -3.768 -0.673 1.00 0.00 O ATOM 139 CB PHE A 12 7.009 -6.185 -0.518 1.00 0.00 C ATOM 140 CG PHE A 12 7.947 -6.916 0.421 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.672 -6.194 1.378 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.096 -8.311 0.341 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.542 -6.860 2.251 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.965 -8.975 1.213 1.00 0.00 C ATOM 145 CZ PHE A 12 9.687 -8.251 2.168 1.00 0.00 C ATOM 0 H PHE A 12 5.158 -7.879 0.062 1.00 0.00 H new ATOM 0 HA PHE A 12 5.946 -5.240 1.123 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.778 -6.811 -1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.488 -5.283 -0.899 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.560 -5.122 1.443 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.539 -8.871 -0.395 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.101 -6.301 2.988 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.079 -10.047 1.149 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.357 -8.765 2.842 1.00 0.00 H new ATOM 155 N LEU A 13 4.034 -5.601 -1.527 1.00 0.00 N ATOM 156 CA LEU A 13 3.156 -4.812 -2.444 1.00 0.00 C ATOM 157 C LEU A 13 2.146 -4.020 -1.594 1.00 0.00 C ATOM 158 O LEU A 13 1.654 -2.983 -1.988 1.00 0.00 O ATOM 159 CB LEU A 13 2.432 -5.787 -3.416 1.00 0.00 C ATOM 160 CG LEU A 13 2.148 -5.146 -4.803 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.403 -3.812 -4.645 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.461 -4.930 -5.603 1.00 0.00 C ATOM 0 H LEU A 13 3.946 -6.614 -1.605 1.00 0.00 H new ATOM 0 HA LEU A 13 3.742 -4.110 -3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.042 -6.680 -3.551 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.491 -6.108 -2.969 1.00 0.00 H new ATOM 0 HG LEU A 13 1.517 -5.838 -5.361 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.215 -3.382 -5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.454 -3.983 -4.136 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.010 -3.123 -4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.229 -4.480 -6.568 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.123 -4.268 -5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.954 -5.889 -5.759 1.00 0.00 H new ATOM 174 N GLY A 14 1.847 -4.504 -0.418 1.00 0.00 N ATOM 175 CA GLY A 14 0.879 -3.792 0.467 1.00 0.00 C ATOM 176 C GLY A 14 1.521 -2.516 1.013 1.00 0.00 C ATOM 177 O GLY A 14 0.887 -1.487 1.130 1.00 0.00 O ATOM 0 H GLY A 14 2.233 -5.365 -0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.025 -3.546 -0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.579 -4.441 1.290 1.00 0.00 H new ATOM 181 N ALA A 15 2.777 -2.585 1.360 1.00 0.00 N ATOM 182 CA ALA A 15 3.506 -1.410 1.918 1.00 0.00 C ATOM 183 C ALA A 15 3.420 -0.232 0.943 1.00 0.00 C ATOM 184 O ALA A 15 3.441 0.917 1.334 1.00 0.00 O ATOM 185 CB ALA A 15 4.966 -1.833 2.079 1.00 0.00 C ATOM 0 H ALA A 15 3.343 -3.430 1.278 1.00 0.00 H new ATOM 0 HA ALA A 15 3.075 -1.099 2.870 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.543 -1.002 2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.026 -2.684 2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.372 -2.115 1.108 1.00 0.00 H new ATOM 191 N ALA A 16 3.359 -0.516 -0.328 1.00 0.00 N ATOM 192 CA ALA A 16 3.316 0.556 -1.364 1.00 0.00 C ATOM 193 C ALA A 16 2.072 1.430 -1.207 1.00 0.00 C ATOM 194 O ALA A 16 2.159 2.642 -1.199 1.00 0.00 O ATOM 195 CB ALA A 16 3.332 -0.131 -2.731 1.00 0.00 C ATOM 0 H ALA A 16 3.337 -1.465 -0.701 1.00 0.00 H new ATOM 0 HA ALA A 16 4.176 1.217 -1.257 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.301 0.623 -3.518 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.242 -0.722 -2.830 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.464 -0.784 -2.820 1.00 0.00 H new ATOM 201 N GLY A 17 0.912 0.842 -1.100 1.00 0.00 N ATOM 202 CA GLY A 17 -0.326 1.660 -0.968 1.00 0.00 C ATOM 203 C GLY A 17 -0.358 2.415 0.361 1.00 0.00 C ATOM 204 O GLY A 17 -0.816 3.536 0.460 1.00 0.00 O ATOM 0 H GLY A 17 0.768 -0.168 -1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.384 2.370 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.200 1.013 -1.042 1.00 0.00 H new ATOM 208 N SER A 18 0.085 1.750 1.393 1.00 0.00 N ATOM 209 CA SER A 18 0.062 2.320 2.772 1.00 0.00 C ATOM 210 C SER A 18 1.075 3.453 2.960 1.00 0.00 C ATOM 211 O SER A 18 0.930 4.312 3.807 1.00 0.00 O ATOM 212 CB SER A 18 0.452 1.194 3.726 1.00 0.00 C ATOM 213 OG SER A 18 0.473 1.691 5.056 1.00 0.00 O ATOM 0 H SER A 18 0.473 0.808 1.336 1.00 0.00 H new ATOM 0 HA SER A 18 -0.932 2.725 2.960 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.258 0.371 3.644 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.432 0.798 3.458 1.00 0.00 H new ATOM 0 HG SER A 18 0.722 0.970 5.671 1.00 0.00 H new ATOM 219 N THR A 19 2.105 3.443 2.155 1.00 0.00 N ATOM 220 CA THR A 19 3.170 4.491 2.225 1.00 0.00 C ATOM 221 C THR A 19 2.778 5.661 1.320 1.00 0.00 C ATOM 222 O THR A 19 2.996 6.814 1.641 1.00 0.00 O ATOM 223 CB THR A 19 4.486 3.856 1.746 1.00 0.00 C ATOM 224 OG1 THR A 19 4.247 3.124 0.553 1.00 0.00 O ATOM 225 CG2 THR A 19 5.039 2.911 2.820 1.00 0.00 C ATOM 0 H THR A 19 2.257 2.737 1.435 1.00 0.00 H new ATOM 0 HA THR A 19 3.290 4.865 3.242 1.00 0.00 H new ATOM 0 HB THR A 19 5.214 4.645 1.558 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.331 2.165 0.735 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.971 2.467 2.469 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.226 3.471 3.736 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.314 2.122 3.019 1.00 0.00 H new ATOM 233 N MET A 20 2.212 5.367 0.179 1.00 0.00 N ATOM 234 CA MET A 20 1.807 6.432 -0.784 1.00 0.00 C ATOM 235 C MET A 20 0.504 7.089 -0.322 1.00 0.00 C ATOM 236 O MET A 20 0.285 8.267 -0.522 1.00 0.00 O ATOM 237 CB MET A 20 1.610 5.780 -2.157 1.00 0.00 C ATOM 238 CG MET A 20 2.940 5.210 -2.661 1.00 0.00 C ATOM 239 SD MET A 20 4.055 6.569 -3.093 1.00 0.00 S ATOM 240 CE MET A 20 5.558 5.576 -3.274 1.00 0.00 C ATOM 0 H MET A 20 2.010 4.416 -0.131 1.00 0.00 H new ATOM 0 HA MET A 20 2.576 7.203 -0.840 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.867 4.986 -2.088 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.227 6.514 -2.866 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.394 4.584 -1.893 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.770 4.575 -3.530 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.392 6.224 -3.545 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.779 5.075 -2.331 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.410 4.830 -4.055 1.00 0.00 H new ATOM 250 N GLY A 21 -0.360 6.332 0.293 1.00 0.00 N ATOM 251 CA GLY A 21 -1.655 6.901 0.772 1.00 0.00 C ATOM 252 C GLY A 21 -1.408 7.777 2.001 1.00 0.00 C ATOM 253 O GLY A 21 -1.942 8.861 2.121 1.00 0.00 O ATOM 0 H GLY A 21 -0.227 5.339 0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.120 7.490 -0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.348 6.097 1.020 1.00 0.00 H new ATOM 257 N ALA A 22 -0.604 7.312 2.920 1.00 0.00 N ATOM 258 CA ALA A 22 -0.322 8.116 4.144 1.00 0.00 C ATOM 259 C ALA A 22 0.558 9.312 3.776 1.00 0.00 C ATOM 260 O ALA A 22 0.895 10.128 4.612 1.00 0.00 O ATOM 261 CB ALA A 22 0.406 7.244 5.169 1.00 0.00 C ATOM 0 H ALA A 22 -0.130 6.410 2.876 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.260 8.472 4.570 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.613 7.830 6.064 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.220 6.391 5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.344 6.889 4.743 1.00 0.00 H new ATOM 267 N ALA A 23 0.932 9.425 2.530 1.00 0.00 N ATOM 268 CA ALA A 23 1.790 10.571 2.108 1.00 0.00 C ATOM 269 C ALA A 23 0.967 11.859 2.134 1.00 0.00 C ATOM 270 O ALA A 23 1.425 12.910 1.735 1.00 0.00 O ATOM 271 CB ALA A 23 2.302 10.326 0.688 1.00 0.00 C ATOM 0 H ALA A 23 0.681 8.774 1.786 1.00 0.00 H new ATOM 0 HA ALA A 23 2.635 10.664 2.790 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.929 11.162 0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.887 9.406 0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.456 10.235 0.007 1.00 0.00 H new ATOM 277 N SER A 24 -0.249 11.780 2.603 1.00 0.00 N ATOM 278 CA SER A 24 -1.119 12.995 2.662 1.00 0.00 C ATOM 279 C SER A 24 -0.738 13.832 3.883 1.00 0.00 C ATOM 280 O SER A 24 -1.564 14.502 4.471 1.00 0.00 O ATOM 281 CB SER A 24 -2.580 12.565 2.778 1.00 0.00 C ATOM 282 OG SER A 24 -2.771 11.880 4.010 1.00 0.00 O ATOM 0 H SER A 24 -0.681 10.924 2.950 1.00 0.00 H new ATOM 0 HA SER A 24 -0.983 13.587 1.757 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.233 13.436 2.728 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.848 11.918 1.943 1.00 0.00 H new ATOM 0 HG SER A 24 -3.708 11.604 4.089 1.00 0.00 H new ATOM 288 N MET A 25 0.508 13.796 4.269 1.00 0.00 N ATOM 289 CA MET A 25 0.957 14.589 5.453 1.00 0.00 C ATOM 290 C MET A 25 0.059 14.283 6.657 1.00 0.00 C ATOM 291 O MET A 25 -0.768 15.083 7.047 1.00 0.00 O ATOM 292 CB MET A 25 0.886 16.083 5.123 1.00 0.00 C ATOM 293 CG MET A 25 1.532 16.893 6.252 1.00 0.00 C ATOM 294 SD MET A 25 1.540 18.647 5.807 1.00 0.00 S ATOM 295 CE MET A 25 1.839 19.299 7.468 1.00 0.00 C ATOM 0 H MET A 25 1.239 13.249 3.814 1.00 0.00 H new ATOM 0 HA MET A 25 1.984 14.319 5.698 1.00 0.00 H new ATOM 0 HB2 MET A 25 1.397 16.282 4.181 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.152 16.387 4.992 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.982 16.745 7.181 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.551 16.546 6.426 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.882 20.387 7.429 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.030 18.991 8.131 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.785 18.911 7.846 1.00 0.00 H new ATOM 305 N THR A 26 0.217 13.131 7.251 1.00 0.00 N ATOM 306 CA THR A 26 -0.626 12.774 8.428 1.00 0.00 C ATOM 307 C THR A 26 -0.213 13.630 9.627 1.00 0.00 C ATOM 308 O THR A 26 0.946 13.701 9.981 1.00 0.00 O ATOM 309 CB THR A 26 -0.423 11.295 8.766 1.00 0.00 C ATOM 310 OG1 THR A 26 0.942 11.066 9.085 1.00 0.00 O ATOM 311 CG2 THR A 26 -0.821 10.435 7.565 1.00 0.00 C ATOM 0 H THR A 26 0.894 12.421 6.972 1.00 0.00 H new ATOM 0 HA THR A 26 -1.675 12.955 8.195 1.00 0.00 H new ATOM 0 HB THR A 26 -1.045 11.029 9.621 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.341 11.893 9.427 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.676 9.382 7.807 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.869 10.611 7.323 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.202 10.699 6.708 1.00 0.00 H new ATOM 319 N LEU A 27 -1.154 14.283 10.255 1.00 0.00 N ATOM 320 CA LEU A 27 -0.814 15.133 11.431 1.00 0.00 C ATOM 321 C LEU A 27 -0.338 14.236 12.581 1.00 0.00 C ATOM 322 O LEU A 27 0.316 14.684 13.501 1.00 0.00 O ATOM 323 CB LEU A 27 -2.053 15.933 11.870 1.00 0.00 C ATOM 324 CG LEU A 27 -2.765 16.531 10.647 1.00 0.00 C ATOM 325 CD1 LEU A 27 -3.943 17.388 11.124 1.00 0.00 C ATOM 326 CD2 LEU A 27 -1.790 17.402 9.833 1.00 0.00 C ATOM 0 H LEU A 27 -2.142 14.264 10.004 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.021 15.830 11.161 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.738 15.284 12.416 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.756 16.730 12.552 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.126 15.723 10.011 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.454 17.816 10.262 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.640 16.767 11.687 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.574 18.191 11.763 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.309 17.819 8.970 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.417 18.213 10.459 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.953 16.791 9.494 1.00 0.00 H new ATOM 338 N THR A 28 -0.662 12.974 12.532 1.00 0.00 N ATOM 339 CA THR A 28 -0.229 12.050 13.619 1.00 0.00 C ATOM 340 C THR A 28 -0.559 10.609 13.222 1.00 0.00 C ATOM 341 O THR A 28 -1.570 10.340 12.604 1.00 0.00 O ATOM 342 CB THR A 28 -0.964 12.405 14.917 1.00 0.00 C ATOM 343 OG1 THR A 28 -0.782 11.362 15.862 1.00 0.00 O ATOM 344 CG2 THR A 28 -2.456 12.584 14.632 1.00 0.00 C ATOM 0 H THR A 28 -1.208 12.542 11.787 1.00 0.00 H new ATOM 0 HA THR A 28 0.845 12.148 13.774 1.00 0.00 H new ATOM 0 HB THR A 28 -0.561 13.335 15.319 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.250 11.588 16.693 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.975 12.836 15.557 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.594 13.387 13.908 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.863 11.657 14.228 1.00 0.00 H new ATOM 352 N VAL A 29 0.288 9.678 13.570 1.00 0.00 N ATOM 353 CA VAL A 29 0.026 8.255 13.209 1.00 0.00 C ATOM 354 C VAL A 29 -1.157 7.729 14.026 1.00 0.00 C ATOM 355 O VAL A 29 -1.280 7.997 15.204 1.00 0.00 O ATOM 356 CB VAL A 29 1.271 7.412 13.502 1.00 0.00 C ATOM 357 CG1 VAL A 29 2.428 7.896 12.623 1.00 0.00 C ATOM 358 CG2 VAL A 29 1.662 7.553 14.980 1.00 0.00 C ATOM 0 H VAL A 29 1.151 9.842 14.089 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.211 8.189 12.147 1.00 0.00 H new ATOM 0 HB VAL A 29 1.055 6.366 13.286 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.316 7.298 12.829 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.156 7.791 11.573 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.637 8.943 12.841 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.548 6.951 15.181 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.876 8.599 15.202 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.840 7.210 15.608 1.00 0.00 H new ATOM 368 N GLN A 30 -2.031 6.980 13.406 1.00 0.00 N ATOM 369 CA GLN A 30 -3.212 6.431 14.139 1.00 0.00 C ATOM 370 C GLN A 30 -2.772 5.231 14.982 1.00 0.00 C ATOM 371 O GLN A 30 -2.062 4.362 14.517 1.00 0.00 O ATOM 372 CB GLN A 30 -4.270 5.981 13.130 1.00 0.00 C ATOM 373 CG GLN A 30 -4.699 7.174 12.273 1.00 0.00 C ATOM 374 CD GLN A 30 -5.671 6.701 11.191 1.00 0.00 C ATOM 375 OE1 GLN A 30 -6.646 6.036 11.483 1.00 0.00 O ATOM 376 NE2 GLN A 30 -5.446 7.018 9.945 1.00 0.00 N ATOM 0 H GLN A 30 -1.978 6.724 12.420 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.630 7.200 14.788 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.870 5.190 12.496 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.132 5.566 13.652 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.173 7.932 12.897 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.826 7.639 11.815 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.628 7.576 9.700 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.088 6.708 9.216 1.00 0.00 H new ATOM 385 N ALA A 31 -3.191 5.176 16.218 1.00 0.00 N ATOM 386 CA ALA A 31 -2.797 4.032 17.089 1.00 0.00 C ATOM 387 C ALA A 31 -3.601 4.080 18.392 1.00 0.00 C ATOM 388 O ALA A 31 -4.698 3.567 18.473 1.00 0.00 O ATOM 389 CB ALA A 31 -1.301 4.120 17.403 1.00 0.00 C ATOM 0 H ALA A 31 -3.789 5.874 16.661 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.003 3.094 16.573 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.013 3.284 18.040 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.731 4.082 16.474 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -1.092 5.057 17.919 1.00 0.00 H new TER 395 ALA A 31