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 84:sc= 0.0387 USER MOD Single : A 19 THR OG1 : rot 105:sc= 1.15 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -55:sc= 0.601 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 -65:sc= 0.223 USER MOD Single : A 30 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -2.983 -22.891 -3.251 1.00 0.00 N ATOM 2 CA ALA A 2 -3.519 -21.674 -3.926 1.00 0.00 C ATOM 3 C ALA A 2 -2.357 -20.855 -4.494 1.00 0.00 C ATOM 4 O ALA A 2 -1.588 -20.264 -3.764 1.00 0.00 O ATOM 5 CB ALA A 2 -4.291 -20.828 -2.913 1.00 0.00 C ATOM 0 HA ALA A 2 -4.186 -21.970 -4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.683 -19.938 -3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.117 -21.411 -2.506 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.624 -20.531 -2.104 1.00 0.00 H new ATOM 11 N VAL A 3 -2.222 -20.823 -5.795 1.00 0.00 N ATOM 12 CA VAL A 3 -1.106 -20.052 -6.420 1.00 0.00 C ATOM 13 C VAL A 3 0.219 -20.483 -5.777 1.00 0.00 C ATOM 14 O VAL A 3 0.803 -21.479 -6.156 1.00 0.00 O ATOM 15 CB VAL A 3 -1.363 -18.549 -6.229 1.00 0.00 C ATOM 16 CG1 VAL A 3 -0.247 -17.738 -6.895 1.00 0.00 C ATOM 17 CG2 VAL A 3 -2.703 -18.189 -6.880 1.00 0.00 C ATOM 0 H VAL A 3 -2.839 -21.299 -6.453 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.049 -20.253 -7.490 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.386 -18.318 -5.164 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.437 -16.674 -6.755 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.711 -17.998 -6.444 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.219 -17.964 -7.961 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.896 -17.124 -6.751 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.666 -18.424 -7.944 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.502 -18.762 -6.409 1.00 0.00 H new ATOM 27 N GLY A 4 0.682 -19.765 -4.798 1.00 0.00 N ATOM 28 CA GLY A 4 1.947 -20.154 -4.117 1.00 0.00 C ATOM 29 C GLY A 4 2.414 -19.093 -3.118 1.00 0.00 C ATOM 30 O GLY A 4 1.717 -18.736 -2.189 1.00 0.00 O ATOM 0 H GLY A 4 0.238 -18.921 -4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.802 -21.101 -3.598 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.725 -20.316 -4.863 1.00 0.00 H new ATOM 34 N ILE A 5 3.608 -18.603 -3.310 1.00 0.00 N ATOM 35 CA ILE A 5 4.186 -17.573 -2.398 1.00 0.00 C ATOM 36 C ILE A 5 3.485 -16.227 -2.582 1.00 0.00 C ATOM 37 O ILE A 5 4.009 -15.190 -2.225 1.00 0.00 O ATOM 38 CB ILE A 5 5.691 -17.491 -2.668 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.936 -17.216 -4.158 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.364 -18.810 -2.275 1.00 0.00 C ATOM 41 CD1 ILE A 5 7.423 -16.945 -4.392 1.00 0.00 C ATOM 0 H ILE A 5 4.221 -18.879 -4.077 1.00 0.00 H new ATOM 0 HA ILE A 5 4.029 -17.853 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 5 6.114 -16.680 -2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.614 -18.070 -4.754 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.345 -16.360 -4.482 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.434 -18.744 -2.470 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.199 -19.001 -1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.938 -19.625 -2.861 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.595 -16.750 -5.451 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.731 -16.077 -3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.004 -17.814 -4.084 1.00 0.00 H new ATOM 53 N GLY A 6 2.297 -16.247 -3.136 1.00 0.00 N ATOM 54 CA GLY A 6 1.525 -14.974 -3.352 1.00 0.00 C ATOM 55 C GLY A 6 1.586 -14.148 -2.062 1.00 0.00 C ATOM 56 O GLY A 6 1.471 -12.939 -2.062 1.00 0.00 O ATOM 0 H GLY A 6 1.823 -17.093 -3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.948 -14.410 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.490 -15.197 -3.611 1.00 0.00 H new ATOM 60 N ALA A 7 1.775 -14.828 -0.966 1.00 0.00 N ATOM 61 CA ALA A 7 1.861 -14.170 0.369 1.00 0.00 C ATOM 62 C ALA A 7 3.076 -13.241 0.436 1.00 0.00 C ATOM 63 O ALA A 7 3.081 -12.258 1.150 1.00 0.00 O ATOM 64 CB ALA A 7 2.081 -15.273 1.403 1.00 0.00 C ATOM 0 H ALA A 7 1.876 -15.843 -0.939 1.00 0.00 H new ATOM 0 HA ALA A 7 0.953 -13.595 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.150 -14.831 2.397 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.245 -15.972 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.006 -15.804 1.177 1.00 0.00 H new ATOM 70 N LEU A 8 4.115 -13.558 -0.291 1.00 0.00 N ATOM 71 CA LEU A 8 5.352 -12.721 -0.269 1.00 0.00 C ATOM 72 C LEU A 8 5.156 -11.440 -1.092 1.00 0.00 C ATOM 73 O LEU A 8 5.463 -10.360 -0.626 1.00 0.00 O ATOM 74 CB LEU A 8 6.514 -13.543 -0.859 1.00 0.00 C ATOM 75 CG LEU A 8 7.881 -12.839 -0.613 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.403 -13.123 0.811 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.916 -13.357 -1.625 1.00 0.00 C ATOM 0 H LEU A 8 4.160 -14.370 -0.906 1.00 0.00 H new ATOM 0 HA LEU A 8 5.574 -12.435 0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.527 -14.536 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.360 -13.680 -1.929 1.00 0.00 H new ATOM 0 HG LEU A 8 7.734 -11.765 -0.731 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.359 -12.619 0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.684 -12.754 1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.535 -14.197 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.872 -12.864 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.036 -14.434 -1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.574 -13.141 -2.637 1.00 0.00 H new ATOM 89 N PHE A 9 4.610 -11.533 -2.283 1.00 0.00 N ATOM 90 CA PHE A 9 4.382 -10.259 -3.039 1.00 0.00 C ATOM 91 C PHE A 9 3.375 -9.428 -2.234 1.00 0.00 C ATOM 92 O PHE A 9 3.563 -8.244 -2.056 1.00 0.00 O ATOM 93 CB PHE A 9 3.826 -10.505 -4.444 1.00 0.00 C ATOM 94 CG PHE A 9 4.878 -11.198 -5.289 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.802 -10.439 -6.022 1.00 0.00 C ATOM 96 CD2 PHE A 9 4.928 -12.598 -5.341 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.774 -11.078 -6.801 1.00 0.00 C ATOM 98 CE2 PHE A 9 5.900 -13.235 -6.121 1.00 0.00 C ATOM 99 CZ PHE A 9 6.823 -12.477 -6.850 1.00 0.00 C ATOM 0 H PHE A 9 4.323 -12.394 -2.748 1.00 0.00 H new ATOM 0 HA PHE A 9 5.335 -9.744 -3.161 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.927 -11.118 -4.389 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.539 -9.559 -4.904 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.764 -9.360 -5.985 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.217 -13.185 -4.779 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.486 -10.492 -7.364 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.938 -14.314 -6.160 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.573 -12.971 -7.450 1.00 0.00 H new ATOM 109 N LEU A 10 2.303 -10.006 -1.765 1.00 0.00 N ATOM 110 CA LEU A 10 1.304 -9.190 -1.011 1.00 0.00 C ATOM 111 C LEU A 10 1.965 -8.491 0.181 1.00 0.00 C ATOM 112 O LEU A 10 1.716 -7.332 0.449 1.00 0.00 O ATOM 113 CB LEU A 10 0.171 -10.100 -0.510 1.00 0.00 C ATOM 114 CG LEU A 10 -0.611 -10.715 -1.704 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.384 -11.955 -1.230 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.614 -9.697 -2.289 1.00 0.00 C ATOM 0 H LEU A 10 2.075 -10.995 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 10 0.899 -8.430 -1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.585 -10.896 0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.510 -9.528 0.120 1.00 0.00 H new ATOM 0 HG LEU A 10 0.108 -10.989 -2.476 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.932 -12.385 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.684 -12.692 -0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.086 -11.669 -0.447 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.149 -10.151 -3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.326 -9.404 -1.518 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.076 -8.816 -2.640 1.00 0.00 H new ATOM 128 N GLY A 11 2.789 -9.189 0.910 1.00 0.00 N ATOM 129 CA GLY A 11 3.450 -8.582 2.101 1.00 0.00 C ATOM 130 C GLY A 11 4.177 -7.278 1.737 1.00 0.00 C ATOM 131 O GLY A 11 4.046 -6.293 2.437 1.00 0.00 O ATOM 0 H GLY A 11 3.036 -10.162 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.704 -8.382 2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.162 -9.291 2.524 1.00 0.00 H new ATOM 135 N PHE A 12 4.966 -7.240 0.687 1.00 0.00 N ATOM 136 CA PHE A 12 5.715 -5.982 0.340 1.00 0.00 C ATOM 137 C PHE A 12 4.907 -5.039 -0.562 1.00 0.00 C ATOM 138 O PHE A 12 4.988 -3.834 -0.422 1.00 0.00 O ATOM 139 CB PHE A 12 7.014 -6.318 -0.397 1.00 0.00 C ATOM 140 CG PHE A 12 7.891 -7.174 0.496 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.593 -6.581 1.553 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.004 -8.556 0.274 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.403 -7.362 2.384 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.816 -9.336 1.105 1.00 0.00 C ATOM 145 CZ PHE A 12 9.516 -8.740 2.160 1.00 0.00 C ATOM 0 H PHE A 12 5.125 -8.024 0.054 1.00 0.00 H new ATOM 0 HA PHE A 12 5.914 -5.483 1.288 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.793 -6.847 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.538 -5.402 -0.670 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.509 -5.518 1.727 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.464 -9.018 -0.539 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.942 -6.902 3.199 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.902 -10.399 0.932 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.143 -9.342 2.801 1.00 0.00 H new ATOM 155 N LEU A 13 4.135 -5.552 -1.482 1.00 0.00 N ATOM 156 CA LEU A 13 3.346 -4.647 -2.371 1.00 0.00 C ATOM 157 C LEU A 13 2.304 -3.896 -1.528 1.00 0.00 C ATOM 158 O LEU A 13 1.683 -2.957 -1.984 1.00 0.00 O ATOM 159 CB LEU A 13 2.650 -5.480 -3.480 1.00 0.00 C ATOM 160 CG LEU A 13 3.585 -5.728 -4.702 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.687 -4.470 -5.590 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.998 -6.154 -4.243 1.00 0.00 C ATOM 0 H LEU A 13 4.016 -6.550 -1.657 1.00 0.00 H new ATOM 0 HA LEU A 13 4.009 -3.923 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.332 -6.437 -3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.751 -4.961 -3.812 1.00 0.00 H new ATOM 0 HG LEU A 13 3.145 -6.536 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.346 -4.673 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.696 -4.203 -5.959 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.091 -3.644 -5.005 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.629 -6.320 -5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.432 -5.368 -3.626 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.930 -7.075 -3.663 1.00 0.00 H new ATOM 174 N GLY A 14 2.110 -4.304 -0.299 1.00 0.00 N ATOM 175 CA GLY A 14 1.110 -3.620 0.576 1.00 0.00 C ATOM 176 C GLY A 14 1.698 -2.314 1.115 1.00 0.00 C ATOM 177 O GLY A 14 1.027 -1.302 1.184 1.00 0.00 O ATOM 0 H GLY A 14 2.603 -5.084 0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.200 -3.414 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.831 -4.272 1.403 1.00 0.00 H new ATOM 181 N ALA A 15 2.942 -2.329 1.512 1.00 0.00 N ATOM 182 CA ALA A 15 3.607 -1.113 2.069 1.00 0.00 C ATOM 183 C ALA A 15 3.489 0.042 1.072 1.00 0.00 C ATOM 184 O ALA A 15 3.432 1.197 1.440 1.00 0.00 O ATOM 185 CB ALA A 15 5.082 -1.462 2.268 1.00 0.00 C ATOM 0 H ALA A 15 3.541 -3.154 1.473 1.00 0.00 H new ATOM 0 HA ALA A 15 3.142 -0.811 3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.608 -0.599 2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.168 -2.299 2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.523 -1.737 1.310 1.00 0.00 H new ATOM 191 N ALA A 16 3.489 -0.278 -0.192 1.00 0.00 N ATOM 192 CA ALA A 16 3.421 0.761 -1.257 1.00 0.00 C ATOM 193 C ALA A 16 2.125 1.565 -1.146 1.00 0.00 C ATOM 194 O ALA A 16 2.139 2.780 -1.193 1.00 0.00 O ATOM 195 CB ALA A 16 3.508 0.037 -2.601 1.00 0.00 C ATOM 0 H ALA A 16 3.534 -1.236 -0.538 1.00 0.00 H new ATOM 0 HA ALA A 16 4.241 1.472 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.461 0.766 -3.410 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.449 -0.510 -2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.676 -0.661 -2.693 1.00 0.00 H new ATOM 201 N GLY A 17 1.006 0.911 -1.013 1.00 0.00 N ATOM 202 CA GLY A 17 -0.279 1.656 -0.918 1.00 0.00 C ATOM 203 C GLY A 17 -0.358 2.463 0.381 1.00 0.00 C ATOM 204 O GLY A 17 -0.881 3.559 0.435 1.00 0.00 O ATOM 0 H GLY A 17 0.925 -0.105 -0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.377 2.326 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.113 0.955 -0.965 1.00 0.00 H new ATOM 208 N SER A 18 0.125 1.865 1.435 1.00 0.00 N ATOM 209 CA SER A 18 0.074 2.483 2.794 1.00 0.00 C ATOM 210 C SER A 18 1.033 3.669 2.941 1.00 0.00 C ATOM 211 O SER A 18 0.845 4.545 3.762 1.00 0.00 O ATOM 212 CB SER A 18 0.521 1.409 3.785 1.00 0.00 C ATOM 213 OG SER A 18 -0.343 0.285 3.678 1.00 0.00 O ATOM 0 H SER A 18 0.566 0.946 1.411 1.00 0.00 H new ATOM 0 HA SER A 18 -0.938 2.847 2.970 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.550 1.113 3.579 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.500 1.803 4.801 1.00 0.00 H new ATOM 0 HG SER A 18 -0.040 -0.292 2.946 1.00 0.00 H new ATOM 219 N THR A 19 2.065 3.687 2.138 1.00 0.00 N ATOM 220 CA THR A 19 3.077 4.790 2.183 1.00 0.00 C ATOM 221 C THR A 19 2.636 5.920 1.251 1.00 0.00 C ATOM 222 O THR A 19 2.789 7.088 1.548 1.00 0.00 O ATOM 223 CB THR A 19 4.418 4.218 1.719 1.00 0.00 C ATOM 224 OG1 THR A 19 4.733 3.067 2.491 1.00 0.00 O ATOM 225 CG2 THR A 19 5.514 5.270 1.899 1.00 0.00 C ATOM 0 H THR A 19 2.254 2.970 1.438 1.00 0.00 H new ATOM 0 HA THR A 19 3.171 5.188 3.193 1.00 0.00 H new ATOM 0 HB THR A 19 4.351 3.943 0.666 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.590 2.262 1.951 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.469 4.861 1.568 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.272 6.152 1.306 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.583 5.547 2.951 1.00 0.00 H new ATOM 233 N MET A 20 2.101 5.566 0.115 1.00 0.00 N ATOM 234 CA MET A 20 1.650 6.583 -0.881 1.00 0.00 C ATOM 235 C MET A 20 0.313 7.182 -0.443 1.00 0.00 C ATOM 236 O MET A 20 -0.293 7.962 -1.150 1.00 0.00 O ATOM 237 CB MET A 20 1.503 5.877 -2.232 1.00 0.00 C ATOM 238 CG MET A 20 2.863 5.337 -2.689 1.00 0.00 C ATOM 239 SD MET A 20 3.941 6.722 -3.142 1.00 0.00 S ATOM 240 CE MET A 20 5.518 5.851 -2.970 1.00 0.00 C ATOM 0 H MET A 20 1.954 4.598 -0.171 1.00 0.00 H new ATOM 0 HA MET A 20 2.373 7.395 -0.958 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.787 5.060 -2.149 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.110 6.572 -2.974 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.321 4.752 -1.891 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.734 4.669 -3.541 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.337 6.531 -3.207 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.627 5.495 -1.946 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.541 5.003 -3.654 1.00 0.00 H new ATOM 250 N GLY A 21 -0.151 6.823 0.727 1.00 0.00 N ATOM 251 CA GLY A 21 -1.449 7.370 1.229 1.00 0.00 C ATOM 252 C GLY A 21 -1.226 8.773 1.798 1.00 0.00 C ATOM 253 O GLY A 21 -2.151 9.435 2.222 1.00 0.00 O ATOM 0 H GLY A 21 0.315 6.172 1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.178 7.406 0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.859 6.715 1.998 1.00 0.00 H new ATOM 257 N ALA A 22 -0.002 9.229 1.814 1.00 0.00 N ATOM 258 CA ALA A 22 0.283 10.589 2.357 1.00 0.00 C ATOM 259 C ALA A 22 -0.251 11.648 1.392 1.00 0.00 C ATOM 260 O ALA A 22 -0.764 12.671 1.800 1.00 0.00 O ATOM 261 CB ALA A 22 1.794 10.766 2.520 1.00 0.00 C ATOM 0 H ALA A 22 0.813 8.718 1.474 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.204 10.702 3.325 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.003 11.759 2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.176 10.012 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.280 10.652 1.551 1.00 0.00 H new ATOM 267 N ALA A 23 -0.139 11.409 0.114 1.00 0.00 N ATOM 268 CA ALA A 23 -0.643 12.401 -0.880 1.00 0.00 C ATOM 269 C ALA A 23 -2.172 12.402 -0.866 1.00 0.00 C ATOM 270 O ALA A 23 -2.812 13.025 -1.690 1.00 0.00 O ATOM 271 CB ALA A 23 -0.149 12.017 -2.276 1.00 0.00 C ATOM 0 H ALA A 23 0.280 10.569 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.275 13.394 -0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.516 12.741 -3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.941 12.012 -2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.519 11.024 -2.533 1.00 0.00 H new ATOM 277 N SER A 24 -2.760 11.706 0.067 1.00 0.00 N ATOM 278 CA SER A 24 -4.251 11.655 0.150 1.00 0.00 C ATOM 279 C SER A 24 -4.770 12.929 0.818 1.00 0.00 C ATOM 280 O SER A 24 -5.659 12.892 1.645 1.00 0.00 O ATOM 281 CB SER A 24 -4.669 10.442 0.981 1.00 0.00 C ATOM 282 OG SER A 24 -6.086 10.326 0.964 1.00 0.00 O ATOM 0 H SER A 24 -2.271 11.166 0.781 1.00 0.00 H new ATOM 0 HA SER A 24 -4.669 11.575 -0.854 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.214 9.537 0.579 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.314 10.549 2.006 1.00 0.00 H new ATOM 0 HG SER A 24 -6.487 11.164 1.276 1.00 0.00 H new ATOM 288 N MET A 25 -4.222 14.061 0.462 1.00 0.00 N ATOM 289 CA MET A 25 -4.679 15.346 1.070 1.00 0.00 C ATOM 290 C MET A 25 -4.629 15.243 2.600 1.00 0.00 C ATOM 291 O MET A 25 -5.570 14.803 3.232 1.00 0.00 O ATOM 292 CB MET A 25 -6.117 15.640 0.611 1.00 0.00 C ATOM 293 CG MET A 25 -6.512 17.075 0.991 1.00 0.00 C ATOM 294 SD MET A 25 -5.611 18.248 -0.054 1.00 0.00 S ATOM 295 CE MET A 25 -6.013 19.741 0.884 1.00 0.00 C ATOM 0 H MET A 25 -3.475 14.151 -0.226 1.00 0.00 H new ATOM 0 HA MET A 25 -4.023 16.156 0.749 1.00 0.00 H new ATOM 0 HB2 MET A 25 -6.197 15.507 -0.468 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.806 14.931 1.071 1.00 0.00 H new ATOM 0 HG2 MET A 25 -7.586 17.212 0.867 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.286 17.260 2.041 1.00 0.00 H new ATOM 0 HE1 MET A 25 -5.550 20.605 0.408 1.00 0.00 H new ATOM 0 HE2 MET A 25 -7.094 19.876 0.908 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.637 19.643 1.903 1.00 0.00 H new ATOM 305 N THR A 26 -3.542 15.647 3.198 1.00 0.00 N ATOM 306 CA THR A 26 -3.434 15.572 4.683 1.00 0.00 C ATOM 307 C THR A 26 -4.387 16.589 5.314 1.00 0.00 C ATOM 308 O THR A 26 -4.505 17.710 4.860 1.00 0.00 O ATOM 309 CB THR A 26 -1.998 15.890 5.105 1.00 0.00 C ATOM 310 OG1 THR A 26 -1.612 17.147 4.565 1.00 0.00 O ATOM 311 CG2 THR A 26 -1.058 14.800 4.588 1.00 0.00 C ATOM 0 H THR A 26 -2.723 16.026 2.722 1.00 0.00 H new ATOM 0 HA THR A 26 -3.698 14.569 5.018 1.00 0.00 H new ATOM 0 HB THR A 26 -1.941 15.930 6.193 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.693 17.351 4.837 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.036 15.028 4.889 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.353 13.837 5.005 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.114 14.757 3.500 1.00 0.00 H new ATOM 319 N LEU A 27 -5.069 16.207 6.362 1.00 0.00 N ATOM 320 CA LEU A 27 -6.017 17.151 7.024 1.00 0.00 C ATOM 321 C LEU A 27 -5.212 18.233 7.754 1.00 0.00 C ATOM 322 O LEU A 27 -5.755 19.027 8.497 1.00 0.00 O ATOM 323 CB LEU A 27 -6.889 16.379 8.036 1.00 0.00 C ATOM 324 CG LEU A 27 -7.987 15.546 7.323 1.00 0.00 C ATOM 325 CD1 LEU A 27 -9.093 16.454 6.733 1.00 0.00 C ATOM 326 CD2 LEU A 27 -7.367 14.687 6.205 1.00 0.00 C ATOM 0 H LEU A 27 -5.010 15.282 6.788 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.662 17.614 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.259 15.718 8.631 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.355 17.082 8.727 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.443 14.895 8.069 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.846 15.838 6.241 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.560 17.026 7.535 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.653 17.138 6.007 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.150 14.108 5.714 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.883 15.335 5.475 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.629 14.009 6.634 1.00 0.00 H new ATOM 338 N THR A 28 -3.920 18.269 7.552 1.00 0.00 N ATOM 339 CA THR A 28 -3.073 19.295 8.230 1.00 0.00 C ATOM 340 C THR A 28 -3.324 19.259 9.742 1.00 0.00 C ATOM 341 O THR A 28 -3.604 18.221 10.309 1.00 0.00 O ATOM 342 CB THR A 28 -3.415 20.690 7.683 1.00 0.00 C ATOM 343 OG1 THR A 28 -4.621 21.148 8.279 1.00 0.00 O ATOM 344 CG2 THR A 28 -3.589 20.621 6.163 1.00 0.00 C ATOM 0 H THR A 28 -3.413 17.628 6.943 1.00 0.00 H new ATOM 0 HA THR A 28 -2.023 19.078 8.036 1.00 0.00 H new ATOM 0 HB THR A 28 -2.605 21.380 7.921 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.362 20.569 8.005 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.831 21.612 5.779 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.663 20.271 5.706 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.397 19.930 5.920 1.00 0.00 H new ATOM 352 N VAL A 29 -3.226 20.384 10.399 1.00 0.00 N ATOM 353 CA VAL A 29 -3.459 20.410 11.870 1.00 0.00 C ATOM 354 C VAL A 29 -4.863 19.881 12.176 1.00 0.00 C ATOM 355 O VAL A 29 -5.830 20.260 11.549 1.00 0.00 O ATOM 356 CB VAL A 29 -3.331 21.849 12.380 1.00 0.00 C ATOM 357 CG1 VAL A 29 -3.413 21.861 13.909 1.00 0.00 C ATOM 358 CG2 VAL A 29 -1.984 22.425 11.938 1.00 0.00 C ATOM 0 H VAL A 29 -2.995 21.285 9.980 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.720 19.781 12.366 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.140 22.453 11.970 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.322 22.885 14.270 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.371 21.449 14.225 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.604 21.257 14.321 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.890 23.449 12.299 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.177 21.819 12.350 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.925 22.418 10.850 1.00 0.00 H new ATOM 368 N GLN A 30 -4.980 19.006 13.138 1.00 0.00 N ATOM 369 CA GLN A 30 -6.320 18.452 13.482 1.00 0.00 C ATOM 370 C GLN A 30 -7.200 19.567 14.049 1.00 0.00 C ATOM 371 O GLN A 30 -6.724 20.624 14.412 1.00 0.00 O ATOM 372 CB GLN A 30 -6.164 17.345 14.529 1.00 0.00 C ATOM 373 CG GLN A 30 -5.242 16.245 13.990 1.00 0.00 C ATOM 374 CD GLN A 30 -5.922 15.529 12.821 1.00 0.00 C ATOM 375 OE1 GLN A 30 -7.006 15.000 12.966 1.00 0.00 O ATOM 376 NE2 GLN A 30 -5.325 15.486 11.661 1.00 0.00 N ATOM 0 H GLN A 30 -4.206 18.651 13.700 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.783 18.040 12.585 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.752 17.758 15.450 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.139 16.926 14.776 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.296 16.677 13.664 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.010 15.532 14.781 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.415 15.930 11.539 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.769 15.008 10.877 1.00 0.00 H new ATOM 385 N ALA A 31 -8.484 19.340 14.129 1.00 0.00 N ATOM 386 CA ALA A 31 -9.393 20.388 14.672 1.00 0.00 C ATOM 387 C ALA A 31 -9.104 20.594 16.159 1.00 0.00 C ATOM 388 O ALA A 31 -7.998 20.391 16.620 1.00 0.00 O ATOM 389 CB ALA A 31 -10.846 19.944 14.491 1.00 0.00 C ATOM 0 H ALA A 31 -8.941 18.475 13.842 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.229 21.324 14.138 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.513 20.710 14.888 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -11.052 19.797 13.431 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -11.010 19.008 15.025 1.00 0.00 H new TER 395 ALA A 31