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 106:sc= 1.14 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -49:sc= 0.761 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 47:sc= 1.14 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 1.437 -23.223 2.748 1.00 0.00 N ATOM 2 CA ALA A 2 2.667 -23.311 1.913 1.00 0.00 C ATOM 3 C ALA A 2 2.311 -23.043 0.449 1.00 0.00 C ATOM 4 O ALA A 2 1.164 -22.838 0.109 1.00 0.00 O ATOM 5 CB ALA A 2 3.274 -24.710 2.042 1.00 0.00 C ATOM 0 HA ALA A 2 3.389 -22.569 2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.174 -24.774 1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.529 -24.901 3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.552 -25.453 1.703 1.00 0.00 H new ATOM 11 N VAL A 3 3.292 -23.039 -0.415 1.00 0.00 N ATOM 12 CA VAL A 3 3.036 -22.787 -1.866 1.00 0.00 C ATOM 13 C VAL A 3 2.369 -21.416 -2.052 1.00 0.00 C ATOM 14 O VAL A 3 2.090 -20.996 -3.156 1.00 0.00 O ATOM 15 CB VAL A 3 2.139 -23.906 -2.437 1.00 0.00 C ATOM 16 CG1 VAL A 3 2.143 -23.873 -3.976 1.00 0.00 C ATOM 17 CG2 VAL A 3 2.667 -25.265 -1.958 1.00 0.00 C ATOM 0 H VAL A 3 4.270 -23.201 -0.176 1.00 0.00 H new ATOM 0 HA VAL A 3 3.984 -22.786 -2.405 1.00 0.00 H new ATOM 0 HB VAL A 3 1.118 -23.753 -2.087 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.505 -24.670 -4.359 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.767 -22.910 -4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.160 -24.016 -4.340 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.038 -26.061 -2.357 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.691 -25.401 -2.307 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.648 -25.299 -0.869 1.00 0.00 H new ATOM 27 N GLY A 4 2.127 -20.702 -0.985 1.00 0.00 N ATOM 28 CA GLY A 4 1.494 -19.352 -1.115 1.00 0.00 C ATOM 29 C GLY A 4 2.543 -18.257 -1.303 1.00 0.00 C ATOM 30 O GLY A 4 2.728 -17.415 -0.449 1.00 0.00 O ATOM 0 H GLY A 4 2.339 -20.992 -0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.809 -19.350 -1.963 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.901 -19.140 -0.225 1.00 0.00 H new ATOM 34 N ILE A 5 3.216 -18.244 -2.417 1.00 0.00 N ATOM 35 CA ILE A 5 4.234 -17.185 -2.669 1.00 0.00 C ATOM 36 C ILE A 5 3.514 -15.843 -2.809 1.00 0.00 C ATOM 37 O ILE A 5 4.050 -14.797 -2.501 1.00 0.00 O ATOM 38 CB ILE A 5 5.011 -17.545 -3.941 1.00 0.00 C ATOM 39 CG1 ILE A 5 4.027 -17.857 -5.078 1.00 0.00 C ATOM 40 CG2 ILE A 5 5.891 -18.772 -3.681 1.00 0.00 C ATOM 41 CD1 ILE A 5 4.794 -18.023 -6.392 1.00 0.00 C ATOM 0 H ILE A 5 3.105 -18.924 -3.169 1.00 0.00 H new ATOM 0 HA ILE A 5 4.943 -17.111 -1.845 1.00 0.00 H new ATOM 0 HB ILE A 5 5.640 -16.701 -4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.472 -18.767 -4.852 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.297 -17.053 -5.171 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.441 -19.024 -4.588 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.595 -18.551 -2.879 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.264 -19.615 -3.391 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.093 -18.244 -7.197 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.329 -17.101 -6.620 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.507 -18.842 -6.296 1.00 0.00 H new ATOM 53 N GLY A 6 2.284 -15.884 -3.257 1.00 0.00 N ATOM 54 CA GLY A 6 1.491 -14.618 -3.404 1.00 0.00 C ATOM 55 C GLY A 6 1.585 -13.834 -2.087 1.00 0.00 C ATOM 56 O GLY A 6 1.524 -12.621 -2.055 1.00 0.00 O ATOM 0 H GLY A 6 1.793 -16.736 -3.528 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.878 -14.021 -4.230 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.451 -14.846 -3.636 1.00 0.00 H new ATOM 60 N ALA A 7 1.734 -14.548 -1.005 1.00 0.00 N ATOM 61 CA ALA A 7 1.841 -13.926 0.348 1.00 0.00 C ATOM 62 C ALA A 7 3.089 -13.046 0.441 1.00 0.00 C ATOM 63 O ALA A 7 3.129 -12.076 1.172 1.00 0.00 O ATOM 64 CB ALA A 7 2.016 -15.062 1.358 1.00 0.00 C ATOM 0 H ALA A 7 1.788 -15.567 -1.002 1.00 0.00 H new ATOM 0 HA ALA A 7 0.954 -13.323 0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.098 -14.646 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.154 -15.727 1.310 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.921 -15.622 1.122 1.00 0.00 H new ATOM 70 N LEU A 8 4.117 -13.391 -0.289 1.00 0.00 N ATOM 71 CA LEU A 8 5.386 -12.605 -0.254 1.00 0.00 C ATOM 72 C LEU A 8 5.222 -11.309 -1.062 1.00 0.00 C ATOM 73 O LEU A 8 5.528 -10.234 -0.580 1.00 0.00 O ATOM 74 CB LEU A 8 6.519 -13.480 -0.850 1.00 0.00 C ATOM 75 CG LEU A 8 7.888 -13.115 -0.245 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.980 -13.926 -0.951 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.165 -11.610 -0.417 1.00 0.00 C ATOM 0 H LEU A 8 4.131 -14.195 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 8 5.634 -12.334 0.772 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.305 -14.532 -0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.551 -13.349 -1.932 1.00 0.00 H new ATOM 0 HG LEU A 8 7.884 -13.348 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.952 -13.673 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.790 -14.990 -0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.976 -13.692 -2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.136 -11.367 0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.167 -11.359 -1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.389 -11.037 0.090 1.00 0.00 H new ATOM 89 N PHE A 9 4.685 -11.381 -2.260 1.00 0.00 N ATOM 90 CA PHE A 9 4.474 -10.096 -2.999 1.00 0.00 C ATOM 91 C PHE A 9 3.454 -9.283 -2.197 1.00 0.00 C ATOM 92 O PHE A 9 3.646 -8.100 -1.994 1.00 0.00 O ATOM 93 CB PHE A 9 3.938 -10.309 -4.418 1.00 0.00 C ATOM 94 CG PHE A 9 4.947 -11.104 -5.223 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.955 -10.443 -5.936 1.00 0.00 C ATOM 96 CD2 PHE A 9 4.873 -12.505 -5.253 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.888 -11.179 -6.678 1.00 0.00 C ATOM 98 CE2 PHE A 9 5.807 -13.239 -5.994 1.00 0.00 C ATOM 99 CZ PHE A 9 6.813 -12.577 -6.707 1.00 0.00 C ATOM 0 H PHE A 9 4.396 -12.234 -2.739 1.00 0.00 H new ATOM 0 HA PHE A 9 5.432 -9.586 -3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.986 -10.838 -4.383 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.751 -9.348 -4.896 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.013 -9.365 -5.914 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.096 -13.017 -4.705 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.665 -10.668 -7.228 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.751 -14.317 -6.015 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.532 -13.144 -7.280 1.00 0.00 H new ATOM 109 N LEU A 10 2.368 -9.861 -1.747 1.00 0.00 N ATOM 110 CA LEU A 10 1.366 -9.060 -0.982 1.00 0.00 C ATOM 111 C LEU A 10 2.038 -8.407 0.232 1.00 0.00 C ATOM 112 O LEU A 10 1.833 -7.244 0.518 1.00 0.00 O ATOM 113 CB LEU A 10 0.228 -9.994 -0.527 1.00 0.00 C ATOM 114 CG LEU A 10 -0.753 -9.275 0.424 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.260 -7.962 -0.202 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.943 -10.207 0.701 1.00 0.00 C ATOM 0 H LEU A 10 2.134 -10.845 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 10 0.958 -8.271 -1.614 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.313 -10.361 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.650 -10.864 -0.025 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.237 -9.033 1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.950 -7.473 0.486 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.415 -7.302 -0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.775 -8.180 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.645 -9.712 1.372 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.445 -10.445 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.585 -11.126 1.165 1.00 0.00 H new ATOM 128 N GLY A 11 2.830 -9.153 0.954 1.00 0.00 N ATOM 129 CA GLY A 11 3.506 -8.588 2.160 1.00 0.00 C ATOM 130 C GLY A 11 4.246 -7.293 1.806 1.00 0.00 C ATOM 131 O GLY A 11 4.133 -6.309 2.510 1.00 0.00 O ATOM 0 H GLY A 11 3.039 -10.132 0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.769 -8.391 2.938 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.209 -9.316 2.564 1.00 0.00 H new ATOM 135 N PHE A 12 5.009 -7.266 0.741 1.00 0.00 N ATOM 136 CA PHE A 12 5.756 -6.020 0.365 1.00 0.00 C ATOM 137 C PHE A 12 4.918 -5.118 -0.549 1.00 0.00 C ATOM 138 O PHE A 12 4.995 -3.908 -0.469 1.00 0.00 O ATOM 139 CB PHE A 12 7.046 -6.385 -0.380 1.00 0.00 C ATOM 140 CG PHE A 12 7.855 -5.130 -0.646 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.654 -4.402 -1.826 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.804 -4.695 0.289 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.399 -3.242 -2.071 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.549 -3.534 0.043 1.00 0.00 C ATOM 145 CZ PHE A 12 9.347 -2.808 -1.136 1.00 0.00 C ATOM 0 H PHE A 12 5.149 -8.056 0.111 1.00 0.00 H new ATOM 0 HA PHE A 12 5.982 -5.487 1.288 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.632 -7.089 0.211 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.806 -6.881 -1.321 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.923 -4.736 -2.548 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.961 -5.255 1.199 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.243 -2.682 -2.981 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.280 -3.199 0.764 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.922 -1.913 -1.325 1.00 0.00 H new ATOM 155 N LEU A 13 4.119 -5.684 -1.414 1.00 0.00 N ATOM 156 CA LEU A 13 3.288 -4.839 -2.320 1.00 0.00 C ATOM 157 C LEU A 13 2.267 -4.061 -1.484 1.00 0.00 C ATOM 158 O LEU A 13 1.713 -3.071 -1.921 1.00 0.00 O ATOM 159 CB LEU A 13 2.571 -5.744 -3.339 1.00 0.00 C ATOM 160 CG LEU A 13 1.590 -4.940 -4.219 1.00 0.00 C ATOM 161 CD1 LEU A 13 2.312 -3.767 -4.916 1.00 0.00 C ATOM 162 CD2 LEU A 13 0.999 -5.884 -5.275 1.00 0.00 C ATOM 0 H LEU A 13 4.006 -6.691 -1.532 1.00 0.00 H new ATOM 0 HA LEU A 13 3.918 -4.131 -2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.309 -6.237 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.029 -6.529 -2.812 1.00 0.00 H new ATOM 0 HG LEU A 13 0.800 -4.526 -3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.600 -3.215 -5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.735 -3.101 -4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.112 -4.155 -5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.303 -5.333 -5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.802 -6.291 -5.889 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.472 -6.700 -4.780 1.00 0.00 H new ATOM 174 N GLY A 14 2.015 -4.505 -0.282 1.00 0.00 N ATOM 175 CA GLY A 14 1.032 -3.800 0.594 1.00 0.00 C ATOM 176 C GLY A 14 1.647 -2.497 1.107 1.00 0.00 C ATOM 177 O GLY A 14 0.986 -1.482 1.214 1.00 0.00 O ATOM 0 H GLY A 14 2.449 -5.329 0.134 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.119 -3.589 0.037 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.754 -4.438 1.433 1.00 0.00 H new ATOM 181 N ALA A 15 2.907 -2.527 1.439 1.00 0.00 N ATOM 182 CA ALA A 15 3.615 -1.325 1.969 1.00 0.00 C ATOM 183 C ALA A 15 3.494 -0.168 0.975 1.00 0.00 C ATOM 184 O ALA A 15 3.500 0.989 1.345 1.00 0.00 O ATOM 185 CB ALA A 15 5.086 -1.714 2.119 1.00 0.00 C ATOM 0 H ALA A 15 3.493 -3.358 1.363 1.00 0.00 H new ATOM 0 HA ALA A 15 3.187 -1.007 2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.649 -0.865 2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.172 -2.552 2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.487 -2.003 1.148 1.00 0.00 H new ATOM 191 N ALA A 16 3.420 -0.478 -0.291 1.00 0.00 N ATOM 192 CA ALA A 16 3.345 0.572 -1.349 1.00 0.00 C ATOM 193 C ALA A 16 2.080 1.421 -1.203 1.00 0.00 C ATOM 194 O ALA A 16 2.143 2.635 -1.209 1.00 0.00 O ATOM 195 CB ALA A 16 3.367 -0.140 -2.703 1.00 0.00 C ATOM 0 H ALA A 16 3.408 -1.435 -0.644 1.00 0.00 H new ATOM 0 HA ALA A 16 4.191 1.254 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.313 0.598 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.290 -0.712 -2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.513 -0.814 -2.774 1.00 0.00 H new ATOM 201 N GLY A 17 0.933 0.810 -1.091 1.00 0.00 N ATOM 202 CA GLY A 17 -0.323 1.604 -0.970 1.00 0.00 C ATOM 203 C GLY A 17 -0.370 2.379 0.346 1.00 0.00 C ATOM 204 O GLY A 17 -0.850 3.492 0.428 1.00 0.00 O ATOM 0 H GLY A 17 0.811 -0.203 -1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.397 2.299 -1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.183 0.938 -1.032 1.00 0.00 H new ATOM 208 N SER A 18 0.089 1.741 1.387 1.00 0.00 N ATOM 209 CA SER A 18 0.056 2.334 2.756 1.00 0.00 C ATOM 210 C SER A 18 1.051 3.485 2.918 1.00 0.00 C ATOM 211 O SER A 18 0.901 4.353 3.755 1.00 0.00 O ATOM 212 CB SER A 18 0.472 1.231 3.726 1.00 0.00 C ATOM 213 OG SER A 18 0.603 1.778 5.031 1.00 0.00 O ATOM 0 H SER A 18 0.497 0.807 1.345 1.00 0.00 H new ATOM 0 HA SER A 18 -0.945 2.723 2.943 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.270 0.433 3.727 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.416 0.788 3.408 1.00 0.00 H new ATOM 0 HG SER A 18 0.869 1.072 5.657 1.00 0.00 H new ATOM 219 N THR A 19 2.072 3.480 2.103 1.00 0.00 N ATOM 220 CA THR A 19 3.123 4.543 2.147 1.00 0.00 C ATOM 221 C THR A 19 2.708 5.702 1.237 1.00 0.00 C ATOM 222 O THR A 19 2.915 6.859 1.546 1.00 0.00 O ATOM 223 CB THR A 19 4.433 3.926 1.655 1.00 0.00 C ATOM 224 OG1 THR A 19 4.735 2.777 2.435 1.00 0.00 O ATOM 225 CG2 THR A 19 5.563 4.948 1.789 1.00 0.00 C ATOM 0 H THR A 19 2.226 2.766 1.391 1.00 0.00 H new ATOM 0 HA THR A 19 3.249 4.926 3.160 1.00 0.00 H new ATOM 0 HB THR A 19 4.330 3.639 0.609 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.567 1.969 1.906 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.496 4.507 1.438 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.330 5.829 1.190 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.669 5.238 2.834 1.00 0.00 H new ATOM 233 N MET A 20 2.138 5.388 0.103 1.00 0.00 N ATOM 234 CA MET A 20 1.710 6.439 -0.868 1.00 0.00 C ATOM 235 C MET A 20 0.402 7.081 -0.406 1.00 0.00 C ATOM 236 O MET A 20 -0.076 8.034 -0.993 1.00 0.00 O ATOM 237 CB MET A 20 1.518 5.768 -2.229 1.00 0.00 C ATOM 238 CG MET A 20 2.864 5.244 -2.737 1.00 0.00 C ATOM 239 SD MET A 20 2.605 4.287 -4.255 1.00 0.00 S ATOM 240 CE MET A 20 2.661 5.668 -5.427 1.00 0.00 C ATOM 0 H MET A 20 1.948 4.432 -0.196 1.00 0.00 H new ATOM 0 HA MET A 20 2.464 7.223 -0.936 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.805 4.948 -2.144 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.101 6.480 -2.941 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.541 6.076 -2.930 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.334 4.620 -1.977 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.520 5.291 -6.440 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.869 6.378 -5.190 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.628 6.166 -5.357 1.00 0.00 H new ATOM 250 N GLY A 21 -0.182 6.568 0.641 1.00 0.00 N ATOM 251 CA GLY A 21 -1.464 7.144 1.145 1.00 0.00 C ATOM 252 C GLY A 21 -1.196 8.503 1.796 1.00 0.00 C ATOM 253 O GLY A 21 -2.077 9.109 2.375 1.00 0.00 O ATOM 0 H GLY A 21 0.173 5.773 1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.172 7.256 0.324 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.919 6.467 1.868 1.00 0.00 H new ATOM 257 N ALA A 22 0.013 8.987 1.710 1.00 0.00 N ATOM 258 CA ALA A 22 0.337 10.307 2.326 1.00 0.00 C ATOM 259 C ALA A 22 -0.309 11.427 1.509 1.00 0.00 C ATOM 260 O ALA A 22 -0.728 12.434 2.041 1.00 0.00 O ATOM 261 CB ALA A 22 1.854 10.501 2.344 1.00 0.00 C ATOM 0 H ALA A 22 0.792 8.526 1.240 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.047 10.335 3.346 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.092 11.465 2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.316 9.704 2.927 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.237 10.472 1.324 1.00 0.00 H new ATOM 267 N ALA A 23 -0.389 11.261 0.216 1.00 0.00 N ATOM 268 CA ALA A 23 -1.005 12.318 -0.639 1.00 0.00 C ATOM 269 C ALA A 23 -2.515 12.350 -0.406 1.00 0.00 C ATOM 270 O ALA A 23 -3.249 13.025 -1.101 1.00 0.00 O ATOM 271 CB ALA A 23 -0.727 12.006 -2.109 1.00 0.00 C ATOM 0 H ALA A 23 -0.054 10.439 -0.286 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.577 13.287 -0.382 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.176 12.777 -2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.349 11.982 -2.279 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.156 11.037 -2.363 1.00 0.00 H new ATOM 277 N SER A 24 -2.987 11.623 0.570 1.00 0.00 N ATOM 278 CA SER A 24 -4.453 11.602 0.861 1.00 0.00 C ATOM 279 C SER A 24 -4.834 12.851 1.657 1.00 0.00 C ATOM 280 O SER A 24 -5.627 12.796 2.575 1.00 0.00 O ATOM 281 CB SER A 24 -4.786 10.357 1.684 1.00 0.00 C ATOM 282 OG SER A 24 -6.190 10.299 1.899 1.00 0.00 O ATOM 0 H SER A 24 -2.418 11.039 1.183 1.00 0.00 H new ATOM 0 HA SER A 24 -5.010 11.584 -0.076 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.449 9.461 1.163 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.261 10.387 2.639 1.00 0.00 H new ATOM 0 HG SER A 24 -6.508 11.168 2.221 1.00 0.00 H new ATOM 288 N MET A 25 -4.274 13.981 1.311 1.00 0.00 N ATOM 289 CA MET A 25 -4.599 15.242 2.043 1.00 0.00 C ATOM 290 C MET A 25 -4.429 15.032 3.551 1.00 0.00 C ATOM 291 O MET A 25 -3.694 14.169 3.988 1.00 0.00 O ATOM 292 CB MET A 25 -6.047 15.645 1.745 1.00 0.00 C ATOM 293 CG MET A 25 -6.256 15.728 0.230 1.00 0.00 C ATOM 294 SD MET A 25 -7.903 16.402 -0.115 1.00 0.00 S ATOM 295 CE MET A 25 -8.823 14.844 -0.045 1.00 0.00 C ATOM 0 H MET A 25 -3.603 14.085 0.550 1.00 0.00 H new ATOM 0 HA MET A 25 -3.922 16.030 1.714 1.00 0.00 H new ATOM 0 HB2 MET A 25 -6.734 14.918 2.178 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.270 16.607 2.206 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.491 16.361 -0.220 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.155 14.739 -0.217 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.879 15.036 -0.234 1.00 0.00 H new ATOM 0 HE2 MET A 25 -8.438 14.160 -0.801 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.706 14.397 0.942 1.00 0.00 H new ATOM 305 N THR A 26 -5.103 15.815 4.349 1.00 0.00 N ATOM 306 CA THR A 26 -4.979 15.659 5.826 1.00 0.00 C ATOM 307 C THR A 26 -5.610 14.332 6.251 1.00 0.00 C ATOM 308 O THR A 26 -6.765 14.276 6.625 1.00 0.00 O ATOM 309 CB THR A 26 -5.703 16.814 6.522 1.00 0.00 C ATOM 310 OG1 THR A 26 -7.075 16.801 6.157 1.00 0.00 O ATOM 311 CG2 THR A 26 -5.072 18.142 6.099 1.00 0.00 C ATOM 0 H THR A 26 -5.734 16.555 4.042 1.00 0.00 H new ATOM 0 HA THR A 26 -3.926 15.668 6.107 1.00 0.00 H new ATOM 0 HB THR A 26 -5.615 16.700 7.602 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.425 15.889 6.234 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.588 18.964 6.595 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.019 18.151 6.382 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.159 18.258 5.019 1.00 0.00 H new ATOM 319 N LEU A 27 -4.861 13.262 6.195 1.00 0.00 N ATOM 320 CA LEU A 27 -5.415 11.935 6.594 1.00 0.00 C ATOM 321 C LEU A 27 -6.672 11.633 5.769 1.00 0.00 C ATOM 322 O LEU A 27 -7.174 12.476 5.051 1.00 0.00 O ATOM 323 CB LEU A 27 -5.761 11.948 8.096 1.00 0.00 C ATOM 324 CG LEU A 27 -4.634 12.611 8.900 1.00 0.00 C ATOM 325 CD1 LEU A 27 -4.972 12.531 10.392 1.00 0.00 C ATOM 326 CD2 LEU A 27 -3.295 11.897 8.635 1.00 0.00 C ATOM 0 H LEU A 27 -3.888 13.250 5.890 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.671 11.160 6.407 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -6.695 12.486 8.256 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.916 10.928 8.449 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.540 13.653 8.594 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.176 13.000 10.971 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.912 13.050 10.580 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.069 11.486 10.688 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.505 12.378 9.212 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.375 10.851 8.932 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.055 11.955 7.573 1.00 0.00 H new ATOM 338 N THR A 28 -7.181 10.435 5.864 1.00 0.00 N ATOM 339 CA THR A 28 -8.403 10.077 5.086 1.00 0.00 C ATOM 340 C THR A 28 -9.609 10.826 5.656 1.00 0.00 C ATOM 341 O THR A 28 -9.547 11.399 6.726 1.00 0.00 O ATOM 342 CB THR A 28 -8.646 8.569 5.184 1.00 0.00 C ATOM 343 OG1 THR A 28 -8.871 8.216 6.541 1.00 0.00 O ATOM 344 CG2 THR A 28 -7.424 7.818 4.654 1.00 0.00 C ATOM 0 H THR A 28 -6.804 9.688 6.447 1.00 0.00 H new ATOM 0 HA THR A 28 -8.263 10.356 4.042 1.00 0.00 H new ATOM 0 HB THR A 28 -9.519 8.301 4.589 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.029 7.251 6.606 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.598 6.744 4.724 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.253 8.090 3.613 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.549 8.083 5.247 1.00 0.00 H new ATOM 352 N VAL A 29 -10.707 10.826 4.950 1.00 0.00 N ATOM 353 CA VAL A 29 -11.917 11.537 5.452 1.00 0.00 C ATOM 354 C VAL A 29 -12.455 10.815 6.690 1.00 0.00 C ATOM 355 O VAL A 29 -13.278 9.928 6.594 1.00 0.00 O ATOM 356 CB VAL A 29 -12.989 11.548 4.361 1.00 0.00 C ATOM 357 CG1 VAL A 29 -14.178 12.397 4.817 1.00 0.00 C ATOM 358 CG2 VAL A 29 -12.400 12.143 3.079 1.00 0.00 C ATOM 0 H VAL A 29 -10.818 10.364 4.047 1.00 0.00 H new ATOM 0 HA VAL A 29 -11.655 12.562 5.715 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.325 10.529 4.172 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -14.940 12.403 4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -14.597 11.976 5.731 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -13.845 13.417 5.007 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.161 12.152 2.299 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -12.065 13.162 3.271 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -11.554 11.538 2.753 1.00 0.00 H new ATOM 368 N GLN A 30 -11.995 11.190 7.853 1.00 0.00 N ATOM 369 CA GLN A 30 -12.483 10.524 9.094 1.00 0.00 C ATOM 370 C GLN A 30 -13.987 10.758 9.242 1.00 0.00 C ATOM 371 O GLN A 30 -14.421 11.645 9.950 1.00 0.00 O ATOM 372 CB GLN A 30 -11.754 11.111 10.305 1.00 0.00 C ATOM 373 CG GLN A 30 -10.243 10.944 10.125 1.00 0.00 C ATOM 374 CD GLN A 30 -9.514 11.573 11.313 1.00 0.00 C ATOM 375 OE1 GLN A 30 -9.950 12.573 11.849 1.00 0.00 O ATOM 376 NE2 GLN A 30 -8.411 11.028 11.748 1.00 0.00 N ATOM 0 H GLN A 30 -11.304 11.927 7.997 1.00 0.00 H new ATOM 0 HA GLN A 30 -12.287 9.453 9.034 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.003 12.166 10.416 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -12.080 10.610 11.216 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.990 9.887 10.048 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.922 11.417 9.197 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.045 10.189 11.298 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.915 11.441 12.538 1.00 0.00 H new ATOM 385 N ALA A 31 -14.787 9.968 8.580 1.00 0.00 N ATOM 386 CA ALA A 31 -16.263 10.144 8.683 1.00 0.00 C ATOM 387 C ALA A 31 -16.713 9.831 10.112 1.00 0.00 C ATOM 388 O ALA A 31 -16.880 10.716 10.928 1.00 0.00 O ATOM 389 CB ALA A 31 -16.961 9.193 7.708 1.00 0.00 C ATOM 0 H ALA A 31 -14.482 9.208 7.972 1.00 0.00 H new ATOM 0 HA ALA A 31 -16.525 11.173 8.435 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -18.041 9.322 7.784 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -16.640 9.415 6.690 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -16.701 8.164 7.954 1.00 0.00 H new TER 395 ALA A 31