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 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 81:sc= 0.238 USER MOD Single : A 19 SER OG : rot 101:sc= 1.3 USER MOD Single : A 20 GLN : amide:sc= -0.232 X(o=-0.23,f=-0.56) USER MOD Single : A 22 SER OG : rot 170:sc= -0.01 USER MOD Single : A 23 SER OG : rot -120:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 5 10.218 2.783 0.973 1.00 0.00 N ATOM 84 CA LEU A 5 11.231 1.739 1.207 1.00 0.00 C ATOM 85 C LEU A 5 10.611 0.315 1.244 1.00 0.00 C ATOM 86 O LEU A 5 9.625 0.053 0.556 1.00 0.00 O ATOM 87 CB LEU A 5 12.082 2.130 2.445 1.00 0.00 C ATOM 88 CG LEU A 5 11.390 2.056 3.823 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.362 1.577 4.900 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.856 3.421 4.253 1.00 0.00 C ATOM 0 HA LEU A 5 11.918 1.683 0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.959 1.483 2.471 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.442 3.149 2.301 1.00 0.00 H new ATOM 0 HG LEU A 5 10.565 1.351 3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.848 1.534 5.861 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.731 0.585 4.641 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.201 2.270 4.968 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.375 3.333 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.681 4.130 4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.130 3.775 3.521 1.00 0.00 H new ATOM 102 N GLY A 6 11.176 -0.621 2.013 1.00 0.00 N ATOM 103 CA GLY A 6 10.859 -2.062 1.991 1.00 0.00 C ATOM 104 C GLY A 6 10.757 -2.681 3.385 1.00 0.00 C ATOM 105 O GLY A 6 11.198 -3.808 3.613 1.00 0.00 O ATOM 0 H GLY A 6 11.897 -0.391 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.916 -2.211 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.627 -2.587 1.423 1.00 0.00 H new ATOM 109 N GLY A 7 10.201 -1.914 4.322 1.00 0.00 N ATOM 110 CA GLY A 7 10.282 -2.135 5.767 1.00 0.00 C ATOM 111 C GLY A 7 8.994 -1.689 6.455 1.00 0.00 C ATOM 112 O GLY A 7 7.909 -1.929 5.928 1.00 0.00 O ATOM 0 H GLY A 7 9.657 -1.084 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.461 -3.191 5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.129 -1.584 6.177 1.00 0.00 H new ATOM 116 N CYS A 8 9.081 -0.956 7.565 1.00 0.00 N ATOM 117 CA CYS A 8 7.937 -0.370 8.272 1.00 0.00 C ATOM 118 C CYS A 8 6.986 0.451 7.386 1.00 0.00 C ATOM 119 O CYS A 8 5.790 0.513 7.668 1.00 0.00 O ATOM 120 CB CYS A 8 8.452 0.501 9.422 1.00 0.00 C ATOM 121 SG CYS A 8 9.088 -0.560 10.752 1.00 0.00 S ATOM 0 H CYS A 8 9.974 -0.746 8.012 1.00 0.00 H new ATOM 0 HA CYS A 8 7.344 -1.208 8.638 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.239 1.165 9.065 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.649 1.134 9.800 1.00 0.00 H new ATOM 0 HG CYS A 8 9.527 0.181 11.726 1.00 0.00 H new ATOM 127 N TRP A 9 7.470 1.028 6.280 1.00 0.00 N ATOM 128 CA TRP A 9 6.629 1.681 5.284 1.00 0.00 C ATOM 129 C TRP A 9 5.538 0.765 4.705 1.00 0.00 C ATOM 130 O TRP A 9 4.389 1.174 4.538 1.00 0.00 O ATOM 131 CB TRP A 9 7.533 2.255 4.188 1.00 0.00 C ATOM 132 CG TRP A 9 6.876 2.396 2.858 1.00 0.00 C ATOM 133 CD1 TRP A 9 6.997 1.483 1.875 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.728 3.221 2.486 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.128 1.784 0.848 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.291 2.823 1.187 1.00 0.00 C ATOM 137 CE3 TRP A 9 4.954 4.200 3.150 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.191 3.413 0.550 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.836 4.784 2.527 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.458 4.403 1.226 1.00 0.00 C ATOM 0 H TRP A 9 8.464 1.052 6.054 1.00 0.00 H new ATOM 0 HA TRP A 9 6.080 2.484 5.775 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.894 3.233 4.507 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.407 1.612 4.081 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.673 0.641 1.889 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.108 1.299 -0.049 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.225 4.504 4.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 3.910 3.111 -0.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.262 5.533 3.053 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.608 4.869 0.749 1.00 0.00 H new ATOM 151 N LEU A 10 5.871 -0.508 4.473 1.00 0.00 N ATOM 152 CA LEU A 10 4.951 -1.491 3.910 1.00 0.00 C ATOM 153 C LEU A 10 3.727 -1.717 4.807 1.00 0.00 C ATOM 154 O LEU A 10 2.696 -2.134 4.294 1.00 0.00 O ATOM 155 CB LEU A 10 5.688 -2.816 3.639 1.00 0.00 C ATOM 156 CG LEU A 10 6.839 -2.725 2.628 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.568 -4.067 2.556 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.358 -2.360 1.223 1.00 0.00 C ATOM 0 H LEU A 10 6.797 -0.885 4.674 1.00 0.00 H new ATOM 0 HA LEU A 10 4.581 -1.094 2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.082 -3.194 4.582 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.966 -3.549 3.279 1.00 0.00 H new ATOM 0 HG LEU A 10 7.504 -1.935 2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.385 -3.999 1.837 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.969 -4.316 3.538 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.871 -4.843 2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.212 -2.309 0.548 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.660 -3.119 0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.858 -1.392 1.250 1.00 0.00 H new ATOM 170 N ALA A 11 3.777 -1.376 6.100 1.00 0.00 N ATOM 171 CA ALA A 11 2.615 -1.413 6.988 1.00 0.00 C ATOM 172 C ALA A 11 1.468 -0.475 6.532 1.00 0.00 C ATOM 173 O ALA A 11 0.306 -0.751 6.846 1.00 0.00 O ATOM 174 CB ALA A 11 3.093 -1.080 8.407 1.00 0.00 C ATOM 0 H ALA A 11 4.632 -1.065 6.560 1.00 0.00 H new ATOM 0 HA ALA A 11 2.183 -2.413 6.960 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.245 -1.101 9.091 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.832 -1.815 8.724 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.542 -0.087 8.416 1.00 0.00 H new ATOM 180 N ILE A 12 1.766 0.590 5.772 1.00 0.00 N ATOM 181 CA ILE A 12 0.782 1.508 5.161 1.00 0.00 C ATOM 182 C ILE A 12 0.191 0.924 3.860 1.00 0.00 C ATOM 183 O ILE A 12 -0.995 1.101 3.574 1.00 0.00 O ATOM 184 CB ILE A 12 1.421 2.907 4.936 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.739 3.617 6.278 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.491 3.831 4.127 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.140 3.330 6.829 1.00 0.00 C ATOM 0 H ILE A 12 2.729 0.848 5.556 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.053 1.628 5.852 1.00 0.00 H new ATOM 0 HB ILE A 12 2.343 2.728 4.384 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.629 4.693 6.141 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.001 3.313 7.020 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.971 4.800 3.989 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.291 3.384 3.153 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.448 3.964 4.665 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.278 3.865 7.768 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.251 2.259 7.002 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.889 3.661 6.109 1.00 0.00 H new ATOM 199 N VAL A 13 0.987 0.177 3.090 1.00 0.00 N ATOM 200 CA VAL A 13 0.533 -0.529 1.875 1.00 0.00 C ATOM 201 C VAL A 13 -0.255 -1.807 2.185 1.00 0.00 C ATOM 202 O VAL A 13 -1.264 -2.108 1.552 1.00 0.00 O ATOM 203 CB VAL A 13 1.691 -0.794 0.889 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.153 -1.105 -0.511 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.656 0.398 0.777 1.00 0.00 C ATOM 0 H VAL A 13 1.978 0.040 3.290 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.164 0.147 1.380 1.00 0.00 H new ATOM 0 HB VAL A 13 2.236 -1.649 1.289 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.987 -1.288 -1.189 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.518 -1.990 -0.469 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.570 -0.258 -0.873 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.451 0.158 0.071 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.112 1.275 0.426 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.090 0.608 1.755 1.00 0.00 H new ATOM 215 N CYS A 14 0.146 -2.514 3.241 1.00 0.00 N ATOM 216 CA CYS A 14 -0.525 -3.686 3.798 1.00 0.00 C ATOM 217 C CYS A 14 -1.988 -3.444 4.170 1.00 0.00 C ATOM 218 O CYS A 14 -2.870 -4.198 3.779 1.00 0.00 O ATOM 219 CB CYS A 14 0.258 -4.134 5.034 1.00 0.00 C ATOM 220 SG CYS A 14 1.742 -5.054 4.544 1.00 0.00 S ATOM 0 H CYS A 14 0.992 -2.271 3.757 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.541 -4.456 3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.541 -3.265 5.628 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.373 -4.759 5.665 1.00 0.00 H new ATOM 0 HG CYS A 14 2.681 -4.218 4.213 1.00 0.00 H new ATOM 226 N VAL A 15 -2.267 -2.365 4.895 1.00 0.00 N ATOM 227 CA VAL A 15 -3.630 -2.059 5.336 1.00 0.00 C ATOM 228 C VAL A 15 -4.544 -1.646 4.194 1.00 0.00 C ATOM 229 O VAL A 15 -5.721 -2.004 4.211 1.00 0.00 O ATOM 230 CB VAL A 15 -3.581 -1.047 6.473 1.00 0.00 C ATOM 231 CG1 VAL A 15 -2.952 0.292 6.091 1.00 0.00 C ATOM 232 CG2 VAL A 15 -4.980 -0.754 7.019 1.00 0.00 C ATOM 0 H VAL A 15 -1.568 -1.684 5.192 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.084 -2.973 5.720 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.952 -1.522 7.226 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.956 0.956 6.956 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.926 0.131 5.761 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.526 0.746 5.283 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.910 -0.028 7.829 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.604 -0.349 6.222 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.424 -1.676 7.395 1.00 0.00 H new ATOM 242 N LEU A 16 -4.003 -1.016 3.152 1.00 0.00 N ATOM 243 CA LEU A 16 -4.693 -0.875 1.875 1.00 0.00 C ATOM 244 C LEU A 16 -4.978 -2.283 1.319 1.00 0.00 C ATOM 245 O LEU A 16 -6.125 -2.605 1.027 1.00 0.00 O ATOM 246 CB LEU A 16 -3.817 0.026 0.968 1.00 0.00 C ATOM 247 CG LEU A 16 -3.985 -0.137 -0.553 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.352 0.348 -1.017 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.912 0.666 -1.288 1.00 0.00 C ATOM 0 H LEU A 16 -3.076 -0.591 3.171 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.664 -0.386 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.025 1.065 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.772 -0.160 1.215 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.888 -1.199 -0.780 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.437 0.219 -2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.131 -0.230 -0.520 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.468 1.403 -0.768 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.039 0.544 -2.364 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.005 1.721 -1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.925 0.307 -0.997 1.00 0.00 H new ATOM 261 N LEU A 17 -3.979 -3.168 1.267 1.00 0.00 N ATOM 262 CA LEU A 17 -4.113 -4.458 0.574 1.00 0.00 C ATOM 263 C LEU A 17 -5.104 -5.430 1.236 1.00 0.00 C ATOM 264 O LEU A 17 -5.779 -6.174 0.518 1.00 0.00 O ATOM 265 CB LEU A 17 -2.727 -5.026 0.203 1.00 0.00 C ATOM 266 CG LEU A 17 -2.108 -6.099 1.110 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.613 -7.524 0.856 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.591 -6.132 0.902 1.00 0.00 C ATOM 0 H LEU A 17 -3.066 -3.017 1.696 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.610 -4.281 -0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.798 -5.442 -0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.029 -4.190 0.154 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.400 -5.813 2.121 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.120 -8.212 1.543 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.691 -7.562 1.015 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.387 -7.812 -0.171 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.152 -6.894 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.372 -6.367 -0.140 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.168 -5.159 1.151 1.00 0.00 H new ATOM 280 N PHE A 18 -5.276 -5.382 2.565 1.00 0.00 N ATOM 281 CA PHE A 18 -6.333 -6.154 3.235 1.00 0.00 C ATOM 282 C PHE A 18 -7.706 -5.475 3.271 1.00 0.00 C ATOM 283 O PHE A 18 -8.740 -6.129 3.146 1.00 0.00 O ATOM 284 CB PHE A 18 -5.929 -6.756 4.579 1.00 0.00 C ATOM 285 CG PHE A 18 -5.408 -5.816 5.638 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.331 -5.058 6.372 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.054 -5.816 6.006 1.00 0.00 C ATOM 288 CE1 PHE A 18 -5.921 -4.364 7.522 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.642 -5.116 7.153 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.575 -4.404 7.927 1.00 0.00 C ATOM 0 H PHE A 18 -4.701 -4.821 3.194 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.463 -7.007 2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.795 -7.276 4.988 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.164 -7.510 4.393 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.361 -5.008 6.052 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.331 -6.352 5.410 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.640 -3.799 8.096 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.601 -5.125 7.442 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.261 -3.892 8.825 1.00 0.00 H new ATOM 300 N SER A 19 -7.731 -4.144 3.346 1.00 0.00 N ATOM 301 CA SER A 19 -8.959 -3.351 3.181 1.00 0.00 C ATOM 302 C SER A 19 -9.661 -3.629 1.843 1.00 0.00 C ATOM 303 O SER A 19 -10.891 -3.666 1.776 1.00 0.00 O ATOM 304 CB SER A 19 -8.619 -1.863 3.265 1.00 0.00 C ATOM 305 OG SER A 19 -8.260 -1.492 4.582 1.00 0.00 O ATOM 0 H SER A 19 -6.900 -3.580 3.523 1.00 0.00 H new ATOM 0 HA SER A 19 -9.641 -3.639 3.981 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.798 -1.636 2.584 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.476 -1.273 2.939 1.00 0.00 H new ATOM 0 HG SER A 19 -7.284 -1.435 4.651 1.00 0.00 H new ATOM 311 N GLN A 20 -8.880 -3.871 0.789 1.00 0.00 N ATOM 312 CA GLN A 20 -9.349 -4.160 -0.579 1.00 0.00 C ATOM 313 C GLN A 20 -9.881 -5.596 -0.723 1.00 0.00 C ATOM 314 O GLN A 20 -10.934 -5.820 -1.325 1.00 0.00 O ATOM 315 CB GLN A 20 -8.186 -3.932 -1.555 1.00 0.00 C ATOM 316 CG GLN A 20 -7.650 -2.488 -1.520 1.00 0.00 C ATOM 317 CD GLN A 20 -8.278 -1.508 -2.487 1.00 0.00 C ATOM 318 OE1 GLN A 20 -8.618 -1.825 -3.618 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.395 -0.270 -2.057 1.00 0.00 N ATOM 0 H GLN A 20 -7.863 -3.873 0.861 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.179 -3.490 -0.804 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.376 -4.621 -1.315 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.516 -4.168 -2.567 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.781 -2.101 -0.510 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.578 -2.518 -1.714 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.105 -0.030 -1.109 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.776 0.449 -2.671 1.00 0.00 H new ATOM 328 N LEU A 21 -9.177 -6.552 -0.104 1.00 0.00 N ATOM 329 CA LEU A 21 -9.606 -7.941 0.142 1.00 0.00 C ATOM 330 C LEU A 21 -10.932 -8.018 0.910 1.00 0.00 C ATOM 331 O LEU A 21 -11.748 -8.905 0.659 1.00 0.00 O ATOM 332 CB LEU A 21 -8.423 -8.673 0.819 1.00 0.00 C ATOM 333 CG LEU A 21 -8.695 -9.772 1.869 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.402 -10.570 2.061 1.00 0.00 C ATOM 335 CD2 LEU A 21 -9.047 -9.226 3.260 1.00 0.00 C ATOM 0 H LEU A 21 -8.241 -6.371 0.260 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.838 -8.449 -0.794 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.824 -9.122 0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.803 -7.914 1.297 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.537 -10.354 1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.565 -11.355 2.799 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.107 -11.019 1.113 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.612 -9.904 2.408 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.224 -10.057 3.943 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.221 -8.620 3.633 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.946 -8.613 3.193 1.00 0.00 H new ATOM 347 N SER A 22 -11.159 -7.075 1.824 1.00 0.00 N ATOM 348 CA SER A 22 -12.355 -7.014 2.660 1.00 0.00 C ATOM 349 C SER A 22 -13.532 -6.387 1.912 1.00 0.00 C ATOM 350 O SER A 22 -14.631 -6.928 1.915 1.00 0.00 O ATOM 351 CB SER A 22 -12.020 -6.210 3.919 1.00 0.00 C ATOM 352 OG SER A 22 -13.161 -6.030 4.724 1.00 0.00 O ATOM 0 H SER A 22 -10.502 -6.317 2.007 1.00 0.00 H new ATOM 0 HA SER A 22 -12.658 -8.025 2.931 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.247 -6.726 4.489 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.613 -5.239 3.637 1.00 0.00 H new ATOM 0 HG SER A 22 -12.894 -5.658 5.591 1.00 0.00 H new ATOM 358 N SER A 23 -13.301 -5.267 1.224 1.00 0.00 N ATOM 359 CA SER A 23 -14.351 -4.363 0.732 1.00 0.00 C ATOM 360 C SER A 23 -15.391 -4.982 -0.210 1.00 0.00 C ATOM 361 O SER A 23 -16.523 -4.501 -0.286 1.00 0.00 O ATOM 362 CB SER A 23 -13.649 -3.161 0.086 1.00 0.00 C ATOM 363 OG SER A 23 -14.516 -2.303 -0.616 1.00 0.00 O ATOM 0 H SER A 23 -12.360 -4.954 0.987 1.00 0.00 H new ATOM 0 HA SER A 23 -14.956 -4.075 1.591 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.139 -2.590 0.862 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.882 -3.525 -0.598 1.00 0.00 H new ATOM 0 HG SER A 23 -14.242 -2.258 -1.556 1.00 0.00 H new ATOM 369 N VAL A 24 -15.053 -6.079 -0.884 1.00 0.00 N ATOM 370 CA VAL A 24 -15.980 -6.853 -1.696 1.00 0.00 C ATOM 371 C VAL A 24 -16.969 -7.680 -0.881 1.00 0.00 C ATOM 372 O VAL A 24 -18.175 -7.601 -1.116 1.00 0.00 O ATOM 373 CB VAL A 24 -15.197 -7.706 -2.700 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.225 -6.864 -3.535 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.409 -8.877 -2.106 1.00 0.00 C ATOM 0 H VAL A 24 -14.107 -6.460 -0.879 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.604 -6.145 -2.242 1.00 0.00 H new ATOM 0 HB VAL A 24 -15.988 -8.129 -3.319 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.692 -7.509 -4.233 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -14.782 -6.110 -4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -13.509 -6.373 -2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -13.894 -9.411 -2.904 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.678 -8.498 -1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.094 -9.556 -1.598 1.00 0.00 H new ATOM 385 N LYS A 25 -16.474 -8.429 0.105 1.00 0.00 N ATOM 386 CA LYS A 25 -17.236 -9.337 0.974 1.00 0.00 C ATOM 387 C LYS A 25 -17.828 -8.656 2.218 1.00 0.00 C ATOM 388 O LYS A 25 -18.604 -9.269 2.960 1.00 0.00 O ATOM 389 CB LYS A 25 -16.339 -10.541 1.348 1.00 0.00 C ATOM 390 CG LYS A 25 -15.043 -10.151 2.089 1.00 0.00 C ATOM 391 CD LYS A 25 -14.202 -11.366 2.502 1.00 0.00 C ATOM 392 CE LYS A 25 -12.989 -10.890 3.315 1.00 0.00 C ATOM 393 NZ LYS A 25 -12.147 -12.017 3.776 1.00 0.00 N1+ ATOM 0 H LYS A 25 -15.480 -8.421 0.334 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.105 -9.682 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -16.911 -11.227 1.973 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.077 -11.082 0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.445 -9.503 1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.298 -9.573 2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.804 -12.055 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.871 -11.911 1.618 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.388 -10.215 2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.333 -10.319 4.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.341 -11.648 4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.712 -12.648 4.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.796 -12.547 2.953 1.00 0.00 H new ATOM 407 N ALA A 26 -17.412 -7.419 2.470 1.00 0.00 N ATOM 408 CA ALA A 26 -17.489 -6.755 3.777 1.00 0.00 C ATOM 409 C ALA A 26 -17.259 -5.231 3.676 1.00 0.00 C ATOM 410 O ALA A 26 -17.252 -4.665 2.582 1.00 0.00 O ATOM 411 CB ALA A 26 -16.422 -7.397 4.675 1.00 0.00 C ATOM 0 H ALA A 26 -16.998 -6.827 1.750 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.489 -6.885 4.191 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.446 -6.930 5.660 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.624 -8.464 4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.438 -7.254 4.230 1.00 0.00 H new ATOM 417 N ARG A 27 -17.081 -4.553 4.823 1.00 0.00 N ATOM 418 CA ARG A 27 -16.928 -3.087 4.916 1.00 0.00 C ATOM 419 C ARG A 27 -15.587 -2.550 4.392 1.00 0.00 C ATOM 420 O ARG A 27 -15.592 -1.577 3.636 1.00 0.00 O ATOM 421 CB ARG A 27 -17.208 -2.635 6.362 1.00 0.00 C ATOM 422 CG ARG A 27 -18.660 -2.924 6.774 1.00 0.00 C ATOM 423 CD ARG A 27 -18.989 -2.352 8.158 1.00 0.00 C ATOM 424 NE ARG A 27 -20.429 -2.480 8.452 1.00 0.00 N ATOM 425 CZ ARG A 27 -21.015 -2.854 9.574 1.00 0.00 C ATOM 426 NH1 ARG A 27 -20.369 -3.174 10.655 1.00 0.00 N ATOM 427 NH2 ARG A 27 -22.306 -2.897 9.608 1.00 0.00 N ATOM 0 H ARG A 27 -17.038 -5.016 5.731 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.666 -2.648 4.245 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.527 -3.147 7.042 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.008 -1.568 6.455 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -19.338 -2.498 6.035 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.828 -4.001 6.777 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.410 -2.876 8.919 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.697 -1.303 8.201 1.00 0.00 H new ATOM 0 HE ARG A 27 -21.058 -2.248 7.683 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -19.350 -3.144 10.668 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.881 -3.455 11.491 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -22.847 -2.645 8.780 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.784 -3.183 10.462 1.00 0.00 H new ATOM 441 N GLY A 28 -14.466 -3.197 4.726 1.00 0.00 N ATOM 442 CA GLY A 28 -13.139 -2.988 4.116 1.00 0.00 C ATOM 443 C GLY A 28 -12.618 -1.539 4.101 1.00 0.00 C ATOM 444 O GLY A 28 -12.592 -0.878 5.142 1.00 0.00 O ATOM 0 H GLY A 28 -14.452 -3.909 5.456 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.416 -3.606 4.648 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.173 -3.350 3.089 1.00 0.00 H new ATOM 448 N ILE A 29 -12.198 -1.074 2.912 1.00 0.00 N ATOM 449 CA ILE A 29 -11.702 0.289 2.578 1.00 0.00 C ATOM 450 C ILE A 29 -12.396 1.367 3.419 1.00 0.00 C ATOM 451 O ILE A 29 -13.616 1.541 3.317 1.00 0.00 O ATOM 452 CB ILE A 29 -11.869 0.574 1.061 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.065 -0.418 0.186 1.00 0.00 C ATOM 454 CG2 ILE A 29 -11.452 2.013 0.697 1.00 0.00 C ATOM 455 CD1 ILE A 29 -11.532 -0.437 -1.277 1.00 0.00 C ATOM 0 H ILE A 29 -12.193 -1.680 2.092 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.640 0.324 2.821 1.00 0.00 H new ATOM 0 HB ILE A 29 -12.931 0.445 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.008 -0.152 0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.156 -1.420 0.604 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.584 2.170 -0.373 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.071 2.721 1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.405 2.166 0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.932 -1.151 -1.841 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.581 -0.731 -1.320 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.415 0.557 -1.709 1.00 0.00 H new