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 79:sc= 0.434 USER MOD Single : A 19 SER OG : rot 111:sc= 1.21 USER MOD Single : A 20 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.49) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 55:sc= 1.22 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 5 10.241 2.280 0.746 1.00 0.00 N ATOM 84 CA LEU A 5 11.385 1.429 1.117 1.00 0.00 C ATOM 85 C LEU A 5 10.931 -0.031 1.399 1.00 0.00 C ATOM 86 O LEU A 5 9.970 -0.523 0.806 1.00 0.00 O ATOM 87 CB LEU A 5 12.152 2.075 2.301 1.00 0.00 C ATOM 88 CG LEU A 5 11.387 2.148 3.637 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.272 1.722 4.802 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.887 3.562 3.922 1.00 0.00 C ATOM 0 HA LEU A 5 12.079 1.363 0.279 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.073 1.514 2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.441 3.086 2.014 1.00 0.00 H new ATOM 0 HG LEU A 5 10.539 1.470 3.542 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.705 1.784 5.731 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.607 0.696 4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.138 2.381 4.861 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.353 3.574 4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.735 4.244 3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.215 3.878 3.124 1.00 0.00 H new ATOM 102 N GLY A 6 11.629 -0.730 2.300 1.00 0.00 N ATOM 103 CA GLY A 6 11.417 -2.121 2.704 1.00 0.00 C ATOM 104 C GLY A 6 11.466 -2.205 4.220 1.00 0.00 C ATOM 105 O GLY A 6 12.471 -2.616 4.802 1.00 0.00 O ATOM 0 H GLY A 6 12.411 -0.308 2.800 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.454 -2.478 2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.182 -2.762 2.266 1.00 0.00 H new ATOM 109 N GLY A 7 10.430 -1.651 4.841 1.00 0.00 N ATOM 110 CA GLY A 7 10.424 -1.277 6.250 1.00 0.00 C ATOM 111 C GLY A 7 9.068 -0.704 6.675 1.00 0.00 C ATOM 112 O GLY A 7 8.029 -1.154 6.183 1.00 0.00 O ATOM 0 H GLY A 7 9.551 -1.445 4.367 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.658 -2.150 6.860 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.205 -0.540 6.435 1.00 0.00 H new ATOM 116 N CYS A 8 9.060 0.349 7.500 1.00 0.00 N ATOM 117 CA CYS A 8 7.848 1.068 7.926 1.00 0.00 C ATOM 118 C CYS A 8 6.937 1.595 6.806 1.00 0.00 C ATOM 119 O CYS A 8 5.755 1.835 7.051 1.00 0.00 O ATOM 120 CB CYS A 8 8.238 2.212 8.869 1.00 0.00 C ATOM 121 SG CYS A 8 8.454 1.546 10.542 1.00 0.00 S ATOM 0 H CYS A 8 9.914 0.736 7.901 1.00 0.00 H new ATOM 0 HA CYS A 8 7.241 0.316 8.430 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.160 2.683 8.529 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.467 2.982 8.866 1.00 0.00 H new ATOM 0 HG CYS A 8 8.787 2.507 11.352 1.00 0.00 H new ATOM 127 N TRP A 9 7.432 1.719 5.573 1.00 0.00 N ATOM 128 CA TRP A 9 6.605 2.025 4.413 1.00 0.00 C ATOM 129 C TRP A 9 5.547 0.952 4.102 1.00 0.00 C ATOM 130 O TRP A 9 4.405 1.271 3.772 1.00 0.00 O ATOM 131 CB TRP A 9 7.534 2.315 3.237 1.00 0.00 C ATOM 132 CG TRP A 9 6.920 2.100 1.901 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.111 0.983 1.175 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.789 2.790 1.279 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.312 1.020 0.052 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.410 2.058 0.114 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.023 3.928 1.610 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.320 2.438 -0.683 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.914 4.307 0.827 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.558 3.562 -0.310 1.00 0.00 C ATOM 0 H TRP A 9 8.422 1.609 5.354 1.00 0.00 H new ATOM 0 HA TRP A 9 6.004 2.908 4.630 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.874 3.348 3.305 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.417 1.682 3.323 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.787 0.181 1.433 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.380 0.363 -0.725 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.290 4.517 2.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.069 1.876 -1.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.334 5.175 1.103 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.700 3.852 -0.898 1.00 0.00 H new ATOM 151 N LEU A 10 5.880 -0.332 4.285 1.00 0.00 N ATOM 152 CA LEU A 10 4.957 -1.435 3.987 1.00 0.00 C ATOM 153 C LEU A 10 3.718 -1.428 4.893 1.00 0.00 C ATOM 154 O LEU A 10 2.683 -1.949 4.487 1.00 0.00 O ATOM 155 CB LEU A 10 5.690 -2.786 4.057 1.00 0.00 C ATOM 156 CG LEU A 10 6.855 -2.933 3.062 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.547 -4.277 3.273 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.403 -2.852 1.602 1.00 0.00 C ATOM 0 H LEU A 10 6.787 -0.634 4.640 1.00 0.00 H new ATOM 0 HA LEU A 10 4.596 -1.286 2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.073 -2.925 5.068 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.971 -3.585 3.876 1.00 0.00 H new ATOM 0 HG LEU A 10 7.534 -2.103 3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.371 -4.377 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.933 -4.332 4.291 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.832 -5.084 3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.267 -2.962 0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.689 -3.650 1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.931 -1.887 1.420 1.00 0.00 H new ATOM 170 N ALA A 11 3.772 -0.783 6.059 1.00 0.00 N ATOM 171 CA ALA A 11 2.618 -0.584 6.932 1.00 0.00 C ATOM 172 C ALA A 11 1.503 0.275 6.296 1.00 0.00 C ATOM 173 O ALA A 11 0.347 0.152 6.701 1.00 0.00 O ATOM 174 CB ALA A 11 3.124 0.034 8.238 1.00 0.00 C ATOM 0 H ALA A 11 4.633 -0.379 6.428 1.00 0.00 H new ATOM 0 HA ALA A 11 2.150 -1.551 7.116 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.284 0.196 8.913 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.841 -0.640 8.706 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.608 0.988 8.026 1.00 0.00 H new ATOM 180 N ILE A 12 1.818 1.109 5.291 1.00 0.00 N ATOM 181 CA ILE A 12 0.823 1.810 4.460 1.00 0.00 C ATOM 182 C ILE A 12 0.229 0.865 3.404 1.00 0.00 C ATOM 183 O ILE A 12 -0.982 0.864 3.177 1.00 0.00 O ATOM 184 CB ILE A 12 1.449 3.071 3.806 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.832 4.141 4.859 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.474 3.735 2.819 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.296 4.059 5.293 1.00 0.00 C ATOM 0 H ILE A 12 2.781 1.318 5.029 1.00 0.00 H new ATOM 0 HA ILE A 12 0.006 2.139 5.103 1.00 0.00 H new ATOM 0 HB ILE A 12 2.341 2.721 3.287 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.636 5.132 4.449 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.193 4.026 5.734 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.944 4.615 2.379 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.217 3.028 2.030 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.431 4.033 3.347 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.501 4.835 6.031 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.491 3.080 5.731 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.941 4.204 4.426 1.00 0.00 H new ATOM 199 N VAL A 13 1.076 0.047 2.769 1.00 0.00 N ATOM 200 CA VAL A 13 0.691 -0.889 1.696 1.00 0.00 C ATOM 201 C VAL A 13 -0.177 -2.043 2.188 1.00 0.00 C ATOM 202 O VAL A 13 -1.200 -2.338 1.586 1.00 0.00 O ATOM 203 CB VAL A 13 1.920 -1.429 0.927 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.500 -2.129 -0.370 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.918 -0.325 0.559 1.00 0.00 C ATOM 0 H VAL A 13 2.072 0.013 2.989 1.00 0.00 H new ATOM 0 HA VAL A 13 0.084 -0.302 1.007 1.00 0.00 H new ATOM 0 HB VAL A 13 2.401 -2.134 1.605 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.386 -2.497 -0.888 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.842 -2.966 -0.135 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.973 -1.422 -1.011 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.760 -0.760 0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.426 0.414 -0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.278 0.158 1.468 1.00 0.00 H new ATOM 215 N CYS A 14 0.196 -2.670 3.303 1.00 0.00 N ATOM 216 CA CYS A 14 -0.485 -3.835 3.869 1.00 0.00 C ATOM 217 C CYS A 14 -1.973 -3.595 4.127 1.00 0.00 C ATOM 218 O CYS A 14 -2.837 -4.271 3.579 1.00 0.00 O ATOM 219 CB CYS A 14 0.220 -4.202 5.175 1.00 0.00 C ATOM 220 SG CYS A 14 1.848 -4.927 4.838 1.00 0.00 S ATOM 0 H CYS A 14 1.002 -2.374 3.853 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.432 -4.647 3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.333 -3.313 5.796 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.390 -4.909 5.738 1.00 0.00 H new ATOM 0 HG CYS A 14 2.697 -3.980 4.567 1.00 0.00 H new ATOM 226 N VAL A 15 -2.287 -2.582 4.925 1.00 0.00 N ATOM 227 CA VAL A 15 -3.669 -2.270 5.288 1.00 0.00 C ATOM 228 C VAL A 15 -4.529 -1.823 4.119 1.00 0.00 C ATOM 229 O VAL A 15 -5.707 -2.170 4.082 1.00 0.00 O ATOM 230 CB VAL A 15 -3.662 -1.279 6.442 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.093 0.084 6.049 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.071 -1.066 7.002 1.00 0.00 C ATOM 0 H VAL A 15 -1.597 -1.955 5.338 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.151 -3.192 5.614 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.017 -1.722 7.201 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.113 0.749 6.912 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.065 -0.036 5.707 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.694 0.512 5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.031 -0.353 7.825 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.720 -0.678 6.217 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.466 -2.015 7.363 1.00 0.00 H new ATOM 242 N LEU A 16 -3.944 -1.155 3.122 1.00 0.00 N ATOM 243 CA LEU A 16 -4.618 -0.887 1.857 1.00 0.00 C ATOM 244 C LEU A 16 -4.918 -2.226 1.165 1.00 0.00 C ATOM 245 O LEU A 16 -6.049 -2.478 0.755 1.00 0.00 O ATOM 246 CB LEU A 16 -3.702 0.039 1.024 1.00 0.00 C ATOM 247 CG LEU A 16 -3.991 0.113 -0.486 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.306 0.834 -0.772 1.00 0.00 C ATOM 249 CD2 LEU A 16 -2.865 0.865 -1.198 1.00 0.00 C ATOM 0 H LEU A 16 -2.994 -0.788 3.172 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.573 -0.380 1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.771 1.046 1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.671 -0.290 1.158 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.061 -0.911 -0.853 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.476 0.867 -1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.126 0.300 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.256 1.850 -0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.078 0.913 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.792 1.876 -0.797 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.921 0.343 -1.039 1.00 0.00 H new ATOM 261 N LEU A 17 -3.926 -3.117 1.091 1.00 0.00 N ATOM 262 CA LEU A 17 -4.024 -4.320 0.260 1.00 0.00 C ATOM 263 C LEU A 17 -5.047 -5.330 0.796 1.00 0.00 C ATOM 264 O LEU A 17 -5.735 -5.958 -0.014 1.00 0.00 O ATOM 265 CB LEU A 17 -2.627 -4.862 -0.115 1.00 0.00 C ATOM 266 CG LEU A 17 -1.993 -5.930 0.791 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.476 -7.355 0.497 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.472 -5.933 0.611 1.00 0.00 C ATOM 0 H LEU A 17 -3.045 -3.028 1.597 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.459 -4.051 -0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.690 -5.275 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.943 -4.015 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.293 -5.663 1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.985 -8.053 1.175 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.555 -7.410 0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.231 -7.617 -0.532 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.031 -6.692 1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.229 -6.154 -0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.072 -4.954 0.877 1.00 0.00 H new ATOM 280 N PHE A 18 -5.226 -5.427 2.122 1.00 0.00 N ATOM 281 CA PHE A 18 -6.280 -6.268 2.700 1.00 0.00 C ATOM 282 C PHE A 18 -7.651 -5.588 2.805 1.00 0.00 C ATOM 283 O PHE A 18 -8.681 -6.215 2.577 1.00 0.00 O ATOM 284 CB PHE A 18 -5.870 -6.971 3.994 1.00 0.00 C ATOM 285 CG PHE A 18 -5.420 -6.109 5.151 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.400 -5.462 5.921 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.078 -6.077 5.559 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.050 -4.847 7.136 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.723 -5.454 6.767 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.711 -4.853 7.568 1.00 0.00 C ATOM 0 H PHE A 18 -4.656 -4.935 2.810 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.412 -7.058 1.961 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.715 -7.571 4.332 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.062 -7.663 3.758 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.424 -5.437 5.579 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.316 -6.532 4.943 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.809 -4.370 7.738 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.690 -5.436 7.081 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.443 -4.398 8.510 1.00 0.00 H new ATOM 300 N SER A 19 -7.689 -4.277 3.057 1.00 0.00 N ATOM 301 CA SER A 19 -8.937 -3.495 3.049 1.00 0.00 C ATOM 302 C SER A 19 -9.712 -3.626 1.738 1.00 0.00 C ATOM 303 O SER A 19 -10.935 -3.783 1.730 1.00 0.00 O ATOM 304 CB SER A 19 -8.607 -2.017 3.242 1.00 0.00 C ATOM 305 OG SER A 19 -8.253 -1.768 4.581 1.00 0.00 O ATOM 0 H SER A 19 -6.859 -3.725 3.272 1.00 0.00 H new ATOM 0 HA SER A 19 -9.556 -3.886 3.856 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.788 -1.731 2.583 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.466 -1.406 2.966 1.00 0.00 H new ATOM 0 HG SER A 19 -7.297 -1.559 4.633 1.00 0.00 H new ATOM 311 N GLN A 20 -8.984 -3.585 0.623 1.00 0.00 N ATOM 312 CA GLN A 20 -9.526 -3.611 -0.742 1.00 0.00 C ATOM 313 C GLN A 20 -9.997 -5.014 -1.159 1.00 0.00 C ATOM 314 O GLN A 20 -11.042 -5.169 -1.797 1.00 0.00 O ATOM 315 CB GLN A 20 -8.437 -3.099 -1.692 1.00 0.00 C ATOM 316 CG GLN A 20 -7.983 -1.655 -1.384 1.00 0.00 C ATOM 317 CD GLN A 20 -8.798 -0.535 -2.005 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.327 -0.625 -3.108 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.892 0.579 -1.309 1.00 0.00 N ATOM 0 H GLN A 20 -7.966 -3.531 0.642 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.408 -2.971 -0.786 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.574 -3.763 -1.635 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.808 -3.145 -2.716 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.989 -1.520 -0.302 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.950 -1.546 -1.713 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.450 0.647 -0.392 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.407 1.374 -1.686 1.00 0.00 H new ATOM 328 N LEU A 21 -9.261 -6.037 -0.717 1.00 0.00 N ATOM 329 CA LEU A 21 -9.686 -7.444 -0.633 1.00 0.00 C ATOM 330 C LEU A 21 -10.992 -7.610 0.163 1.00 0.00 C ATOM 331 O LEU A 21 -11.875 -8.364 -0.240 1.00 0.00 O ATOM 332 CB LEU A 21 -8.497 -8.263 -0.075 1.00 0.00 C ATOM 333 CG LEU A 21 -8.808 -9.561 0.705 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.650 -10.550 0.565 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.978 -9.305 2.209 1.00 0.00 C ATOM 0 H LEU A 21 -8.304 -5.904 -0.391 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.937 -7.828 -1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.850 -8.524 -0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.921 -7.610 0.581 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.734 -9.954 0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.880 -11.460 1.118 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.504 -10.792 -0.488 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.740 -10.103 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.195 -10.245 2.716 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.059 -8.879 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.801 -8.608 2.369 1.00 0.00 H new ATOM 347 N SER A 22 -11.142 -6.911 1.286 1.00 0.00 N ATOM 348 CA SER A 22 -12.228 -7.146 2.244 1.00 0.00 C ATOM 349 C SER A 22 -13.542 -6.485 1.806 1.00 0.00 C ATOM 350 O SER A 22 -14.616 -7.083 1.892 1.00 0.00 O ATOM 351 CB SER A 22 -11.772 -6.616 3.603 1.00 0.00 C ATOM 352 OG SER A 22 -12.703 -6.905 4.622 1.00 0.00 O ATOM 0 H SER A 22 -10.510 -6.159 1.562 1.00 0.00 H new ATOM 0 HA SER A 22 -12.436 -8.215 2.300 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.807 -7.055 3.858 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.625 -5.538 3.541 1.00 0.00 H new ATOM 0 HG SER A 22 -12.375 -6.551 5.475 1.00 0.00 H new ATOM 358 N SER A 23 -13.459 -5.265 1.257 1.00 0.00 N ATOM 359 CA SER A 23 -14.611 -4.381 1.018 1.00 0.00 C ATOM 360 C SER A 23 -15.631 -4.914 -0.009 1.00 0.00 C ATOM 361 O SER A 23 -16.739 -4.384 -0.114 1.00 0.00 O ATOM 362 CB SER A 23 -14.100 -2.985 0.627 1.00 0.00 C ATOM 363 OG SER A 23 -15.071 -1.984 0.866 1.00 0.00 O ATOM 0 H SER A 23 -12.573 -4.856 0.961 1.00 0.00 H new ATOM 0 HA SER A 23 -15.171 -4.334 1.952 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.196 -2.757 1.192 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.826 -2.981 -0.428 1.00 0.00 H new ATOM 0 HG SER A 23 -15.365 -2.030 1.800 1.00 0.00 H new ATOM 369 N VAL A 24 -15.310 -5.988 -0.743 1.00 0.00 N ATOM 370 CA VAL A 24 -16.208 -6.659 -1.672 1.00 0.00 C ATOM 371 C VAL A 24 -17.321 -7.461 -1.017 1.00 0.00 C ATOM 372 O VAL A 24 -18.482 -7.302 -1.403 1.00 0.00 O ATOM 373 CB VAL A 24 -15.410 -7.535 -2.650 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.326 -6.741 -3.385 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.766 -8.796 -2.053 1.00 0.00 C ATOM 0 H VAL A 24 -14.388 -6.422 -0.700 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.715 -5.861 -2.214 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.181 -7.875 -3.342 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.789 -7.402 -4.065 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -14.788 -5.934 -3.953 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -13.628 -6.321 -2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.230 -9.335 -2.834 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.069 -8.510 -1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.542 -9.438 -1.636 1.00 0.00 H new ATOM 385 N LYS A 25 -16.986 -8.297 -0.032 1.00 0.00 N ATOM 386 CA LYS A 25 -17.910 -9.164 0.704 1.00 0.00 C ATOM 387 C LYS A 25 -18.229 -8.644 2.114 1.00 0.00 C ATOM 388 O LYS A 25 -18.972 -9.286 2.862 1.00 0.00 O ATOM 389 CB LYS A 25 -17.360 -10.605 0.712 1.00 0.00 C ATOM 390 CG LYS A 25 -15.972 -10.719 1.373 1.00 0.00 C ATOM 391 CD LYS A 25 -15.530 -12.173 1.572 1.00 0.00 C ATOM 392 CE LYS A 25 -15.219 -12.908 0.261 1.00 0.00 C ATOM 393 NZ LYS A 25 -14.781 -14.302 0.517 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.022 -8.393 0.289 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.869 -9.159 0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -18.061 -11.252 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.299 -10.970 -0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.237 -10.201 0.757 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.991 -10.214 2.339 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.644 -12.191 2.207 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -16.314 -12.712 2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -16.105 -12.913 -0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.440 -12.373 -0.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.578 -14.774 -0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.922 -14.294 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.535 -14.817 1.014 1.00 0.00 H new ATOM 407 N ALA A 26 -17.636 -7.511 2.483 1.00 0.00 N ATOM 408 CA ALA A 26 -17.636 -6.964 3.847 1.00 0.00 C ATOM 409 C ALA A 26 -17.457 -5.427 3.850 1.00 0.00 C ATOM 410 O ALA A 26 -17.645 -4.785 2.808 1.00 0.00 O ATOM 411 CB ALA A 26 -16.553 -7.707 4.649 1.00 0.00 C ATOM 0 H ALA A 26 -17.124 -6.926 1.823 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.602 -7.127 4.325 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.528 -7.323 5.669 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.781 -8.773 4.668 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.582 -7.552 4.179 1.00 0.00 H new ATOM 417 N ARG A 27 -17.119 -4.821 5.002 1.00 0.00 N ATOM 418 CA ARG A 27 -16.811 -3.382 5.126 1.00 0.00 C ATOM 419 C ARG A 27 -15.444 -3.049 4.509 1.00 0.00 C ATOM 420 O ARG A 27 -15.373 -2.283 3.547 1.00 0.00 O ATOM 421 CB ARG A 27 -16.900 -2.927 6.603 1.00 0.00 C ATOM 422 CG ARG A 27 -18.288 -3.134 7.245 1.00 0.00 C ATOM 423 CD ARG A 27 -18.380 -2.446 8.623 1.00 0.00 C ATOM 424 NE ARG A 27 -19.727 -2.536 9.234 1.00 0.00 N ATOM 425 CZ ARG A 27 -20.218 -3.479 10.027 1.00 0.00 C ATOM 426 NH1 ARG A 27 -19.551 -4.551 10.356 1.00 0.00 N ATOM 427 NH2 ARG A 27 -21.416 -3.349 10.529 1.00 0.00 N ATOM 0 H ARG A 27 -17.051 -5.323 5.887 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.560 -2.825 4.563 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.158 -3.473 7.185 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.638 -1.871 6.663 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -19.059 -2.735 6.585 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.484 -4.201 7.355 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.652 -2.898 9.297 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.106 -1.396 8.516 1.00 0.00 H new ATOM 0 HE ARG A 27 -20.363 -1.769 9.015 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -18.606 -4.693 9.999 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -19.975 -5.247 10.970 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -21.973 -2.523 10.311 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -21.795 -4.074 11.139 1.00 0.00 H new ATOM 441 N GLY A 28 -14.377 -3.696 4.983 1.00 0.00 N ATOM 442 CA GLY A 28 -13.005 -3.582 4.480 1.00 0.00 C ATOM 443 C GLY A 28 -12.405 -2.197 4.727 1.00 0.00 C ATOM 444 O GLY A 28 -12.112 -1.832 5.866 1.00 0.00 O ATOM 0 H GLY A 28 -14.449 -4.345 5.766 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.381 -4.336 4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.994 -3.794 3.411 1.00 0.00 H new ATOM 448 N ILE A 29 -12.211 -1.448 3.635 1.00 0.00 N ATOM 449 CA ILE A 29 -11.793 -0.040 3.598 1.00 0.00 C ATOM 450 C ILE A 29 -12.524 0.810 4.660 1.00 0.00 C ATOM 451 O ILE A 29 -13.755 0.847 4.702 1.00 0.00 O ATOM 452 CB ILE A 29 -12.035 0.514 2.171 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.303 -0.277 1.053 1.00 0.00 C ATOM 454 CG2 ILE A 29 -11.625 1.989 2.083 1.00 0.00 C ATOM 455 CD1 ILE A 29 -11.957 -0.116 -0.324 1.00 0.00 C ATOM 0 H ILE A 29 -12.349 -1.830 2.699 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.732 0.019 3.839 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.105 0.400 1.999 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.267 0.058 0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.283 -1.334 1.318 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.804 2.357 1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.213 2.573 2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.566 2.087 2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.399 -0.693 -1.062 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.985 -0.477 -0.283 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.953 0.936 -0.608 1.00 0.00 H new