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 180:sc= -0.0198 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.502 X(o=-0.5,f=-0.33) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -160:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 5 10.291 4.133 3.023 1.00 0.00 N ATOM 84 CA LEU A 5 11.256 3.030 2.991 1.00 0.00 C ATOM 85 C LEU A 5 10.603 1.670 2.625 1.00 0.00 C ATOM 86 O LEU A 5 9.735 1.609 1.758 1.00 0.00 O ATOM 87 CB LEU A 5 12.039 3.064 4.328 1.00 0.00 C ATOM 88 CG LEU A 5 11.235 2.735 5.608 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.119 2.026 6.631 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.669 3.985 6.285 1.00 0.00 C ATOM 0 HA LEU A 5 11.973 3.157 2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.868 2.360 4.256 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.473 4.057 4.444 1.00 0.00 H new ATOM 0 HG LEU A 5 10.412 2.097 5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.535 1.803 7.524 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.497 1.097 6.204 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.957 2.671 6.897 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.114 3.696 7.178 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.487 4.649 6.565 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.002 4.502 5.595 1.00 0.00 H new ATOM 102 N GLY A 6 11.009 0.575 3.274 1.00 0.00 N ATOM 103 CA GLY A 6 10.466 -0.783 3.091 1.00 0.00 C ATOM 104 C GLY A 6 10.382 -1.611 4.384 1.00 0.00 C ATOM 105 O GLY A 6 10.045 -2.795 4.336 1.00 0.00 O ATOM 0 H GLY A 6 11.754 0.607 3.970 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.469 -0.707 2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.088 -1.316 2.372 1.00 0.00 H new ATOM 109 N GLY A 7 10.685 -0.997 5.535 1.00 0.00 N ATOM 110 CA GLY A 7 10.337 -1.501 6.866 1.00 0.00 C ATOM 111 C GLY A 7 8.890 -1.154 7.240 1.00 0.00 C ATOM 112 O GLY A 7 8.025 -1.118 6.366 1.00 0.00 O ATOM 0 H GLY A 7 11.192 -0.113 5.565 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.471 -2.582 6.893 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.016 -1.077 7.605 1.00 0.00 H new ATOM 116 N CYS A 8 8.628 -0.800 8.505 1.00 0.00 N ATOM 117 CA CYS A 8 7.290 -0.508 9.050 1.00 0.00 C ATOM 118 C CYS A 8 6.446 0.566 8.339 1.00 0.00 C ATOM 119 O CYS A 8 5.249 0.679 8.617 1.00 0.00 O ATOM 120 CB CYS A 8 7.412 -0.124 10.529 1.00 0.00 C ATOM 121 SG CYS A 8 7.658 -1.614 11.537 1.00 0.00 S ATOM 0 H CYS A 8 9.365 -0.705 9.203 1.00 0.00 H new ATOM 0 HA CYS A 8 6.745 -1.438 8.885 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.248 0.561 10.668 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.513 0.400 10.853 1.00 0.00 H new ATOM 0 HG CYS A 8 7.763 -1.279 12.789 1.00 0.00 H new ATOM 127 N TRP A 9 7.028 1.326 7.409 1.00 0.00 N ATOM 128 CA TRP A 9 6.262 2.134 6.470 1.00 0.00 C ATOM 129 C TRP A 9 5.282 1.301 5.625 1.00 0.00 C ATOM 130 O TRP A 9 4.129 1.670 5.406 1.00 0.00 O ATOM 131 CB TRP A 9 7.241 2.912 5.572 1.00 0.00 C ATOM 132 CG TRP A 9 6.712 3.273 4.220 1.00 0.00 C ATOM 133 CD1 TRP A 9 6.969 2.564 3.097 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.581 4.136 3.879 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.215 3.049 2.046 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.297 3.979 2.488 1.00 0.00 C ATOM 137 CE3 TRP A 9 4.720 4.973 4.621 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.243 4.654 1.856 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.634 5.625 4.003 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.399 5.472 2.624 1.00 0.00 C ATOM 0 H TRP A 9 8.039 1.396 7.289 1.00 0.00 H new ATOM 0 HA TRP A 9 5.646 2.827 7.042 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.533 3.827 6.087 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.145 2.316 5.444 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.663 1.739 3.032 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.323 2.759 1.074 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.896 5.116 5.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.083 4.546 0.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.977 6.247 4.593 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.570 5.983 2.157 1.00 0.00 H new ATOM 151 N LEU A 10 5.742 0.144 5.151 1.00 0.00 N ATOM 152 CA LEU A 10 5.072 -0.643 4.138 1.00 0.00 C ATOM 153 C LEU A 10 3.788 -1.301 4.654 1.00 0.00 C ATOM 154 O LEU A 10 2.875 -1.542 3.868 1.00 0.00 O ATOM 155 CB LEU A 10 6.136 -1.618 3.633 1.00 0.00 C ATOM 156 CG LEU A 10 5.719 -2.468 2.435 1.00 0.00 C ATOM 157 CD1 LEU A 10 5.429 -1.630 1.188 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.833 -3.455 2.091 1.00 0.00 C ATOM 0 H LEU A 10 6.614 -0.275 5.474 1.00 0.00 H new ATOM 0 HA LEU A 10 4.698 -0.034 3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.027 -1.051 3.364 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.415 -2.282 4.451 1.00 0.00 H new ATOM 0 HG LEU A 10 4.803 -2.984 2.723 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.137 -2.286 0.368 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.619 -0.932 1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.324 -1.074 0.907 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.532 -4.060 1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.742 -2.906 1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.021 -4.104 2.946 1.00 0.00 H new ATOM 170 N ALA A 11 3.659 -1.469 5.972 1.00 0.00 N ATOM 171 CA ALA A 11 2.426 -1.851 6.658 1.00 0.00 C ATOM 172 C ALA A 11 1.224 -0.946 6.311 1.00 0.00 C ATOM 173 O ALA A 11 0.080 -1.414 6.345 1.00 0.00 O ATOM 174 CB ALA A 11 2.707 -1.804 8.165 1.00 0.00 C ATOM 0 H ALA A 11 4.441 -1.337 6.614 1.00 0.00 H new ATOM 0 HA ALA A 11 2.143 -2.851 6.329 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.807 -2.084 8.712 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.510 -2.500 8.407 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.004 -0.794 8.448 1.00 0.00 H new ATOM 180 N ILE A 12 1.479 0.321 5.955 1.00 0.00 N ATOM 181 CA ILE A 12 0.442 1.334 5.655 1.00 0.00 C ATOM 182 C ILE A 12 -0.039 1.244 4.194 1.00 0.00 C ATOM 183 O ILE A 12 -1.211 1.492 3.898 1.00 0.00 O ATOM 184 CB ILE A 12 0.978 2.737 6.037 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.188 2.845 7.572 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.051 3.877 5.584 1.00 0.00 C ATOM 187 CD1 ILE A 12 2.518 3.511 7.943 1.00 0.00 C ATOM 0 H ILE A 12 2.428 0.683 5.864 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.445 1.138 6.258 1.00 0.00 H new ATOM 0 HB ILE A 12 1.928 2.847 5.515 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.367 3.415 8.007 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.151 1.848 8.010 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.480 4.834 5.880 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.058 3.848 4.500 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.927 3.758 6.050 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.610 3.559 9.028 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.343 2.928 7.534 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.547 4.520 7.531 1.00 0.00 H new ATOM 199 N VAL A 13 0.845 0.819 3.284 1.00 0.00 N ATOM 200 CA VAL A 13 0.506 0.424 1.902 1.00 0.00 C ATOM 201 C VAL A 13 -0.123 -0.971 1.806 1.00 0.00 C ATOM 202 O VAL A 13 -1.064 -1.190 1.045 1.00 0.00 O ATOM 203 CB VAL A 13 1.719 0.543 0.953 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.263 0.652 -0.505 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.625 1.746 1.258 1.00 0.00 C ATOM 0 H VAL A 13 1.841 0.736 3.488 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.254 1.135 1.577 1.00 0.00 H new ATOM 0 HB VAL A 13 2.297 -0.367 1.116 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.135 0.735 -1.154 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.693 -0.237 -0.775 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.636 1.536 -0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.455 1.765 0.552 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.050 2.667 1.166 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.014 1.661 2.273 1.00 0.00 H new ATOM 215 N CYS A 14 0.350 -1.905 2.636 1.00 0.00 N ATOM 216 CA CYS A 14 -0.162 -3.270 2.744 1.00 0.00 C ATOM 217 C CYS A 14 -1.652 -3.340 3.046 1.00 0.00 C ATOM 218 O CYS A 14 -2.404 -3.976 2.320 1.00 0.00 O ATOM 219 CB CYS A 14 0.610 -4.012 3.835 1.00 0.00 C ATOM 220 SG CYS A 14 2.208 -4.555 3.183 1.00 0.00 S ATOM 0 H CYS A 14 1.126 -1.723 3.272 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.018 -3.738 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.759 -3.361 4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.036 -4.871 4.181 1.00 0.00 H new ATOM 0 HG CYS A 14 2.865 -5.184 4.112 1.00 0.00 H new ATOM 226 N VAL A 15 -2.108 -2.657 4.091 1.00 0.00 N ATOM 227 CA VAL A 15 -3.524 -2.696 4.478 1.00 0.00 C ATOM 228 C VAL A 15 -4.454 -2.122 3.410 1.00 0.00 C ATOM 229 O VAL A 15 -5.523 -2.678 3.158 1.00 0.00 O ATOM 230 CB VAL A 15 -3.672 -2.059 5.856 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.330 -0.566 5.884 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.100 -2.220 6.386 1.00 0.00 C ATOM 0 H VAL A 15 -1.524 -2.070 4.687 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.851 -3.733 4.553 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.957 -2.587 6.486 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.458 -0.182 6.896 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.296 -0.424 5.570 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.992 -0.028 5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.177 -1.757 7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.798 -1.738 5.702 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.342 -3.280 6.464 1.00 0.00 H new ATOM 242 N LEU A 16 -3.993 -1.104 2.682 1.00 0.00 N ATOM 243 CA LEU A 16 -4.682 -0.564 1.513 1.00 0.00 C ATOM 244 C LEU A 16 -4.779 -1.599 0.373 1.00 0.00 C ATOM 245 O LEU A 16 -5.739 -1.569 -0.399 1.00 0.00 O ATOM 246 CB LEU A 16 -3.931 0.720 1.109 1.00 0.00 C ATOM 247 CG LEU A 16 -4.121 1.218 -0.334 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.528 1.765 -0.567 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.089 2.320 -0.579 1.00 0.00 C ATOM 0 H LEU A 16 -3.117 -0.625 2.893 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.720 -0.324 1.745 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.237 1.518 1.785 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.866 0.555 1.272 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.985 0.385 -1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.620 2.106 -1.598 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.260 0.979 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.710 2.601 0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.195 2.698 -1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.250 3.133 0.129 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.086 1.915 -0.445 1.00 0.00 H new ATOM 261 N LEU A 17 -3.809 -2.518 0.277 1.00 0.00 N ATOM 262 CA LEU A 17 -3.743 -3.571 -0.741 1.00 0.00 C ATOM 263 C LEU A 17 -4.453 -4.877 -0.336 1.00 0.00 C ATOM 264 O LEU A 17 -4.992 -5.546 -1.224 1.00 0.00 O ATOM 265 CB LEU A 17 -2.294 -3.695 -1.269 1.00 0.00 C ATOM 266 CG LEU A 17 -1.413 -4.844 -0.751 1.00 0.00 C ATOM 267 CD1 LEU A 17 -1.638 -6.176 -1.478 1.00 0.00 C ATOM 268 CD2 LEU A 17 0.065 -4.489 -0.943 1.00 0.00 C ATOM 0 H LEU A 17 -3.024 -2.549 0.928 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.345 -3.278 -1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.344 -3.781 -2.354 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.781 -2.759 -1.047 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.687 -4.968 0.297 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.981 -6.936 -1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.676 -6.486 -1.357 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.417 -6.054 -2.538 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.686 -5.306 -0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.266 -4.329 -2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.296 -3.579 -0.389 1.00 0.00 H new ATOM 280 N PHE A 18 -4.527 -5.231 0.959 1.00 0.00 N ATOM 281 CA PHE A 18 -5.263 -6.423 1.401 1.00 0.00 C ATOM 282 C PHE A 18 -6.742 -6.205 1.701 1.00 0.00 C ATOM 283 O PHE A 18 -7.573 -6.999 1.282 1.00 0.00 O ATOM 284 CB PHE A 18 -4.567 -7.272 2.471 1.00 0.00 C ATOM 285 CG PHE A 18 -4.151 -6.600 3.760 1.00 0.00 C ATOM 286 CD1 PHE A 18 -5.129 -6.318 4.732 1.00 0.00 C ATOM 287 CD2 PHE A 18 -2.790 -6.409 4.059 1.00 0.00 C ATOM 288 CE1 PHE A 18 -4.745 -5.859 6.004 1.00 0.00 C ATOM 289 CE2 PHE A 18 -2.406 -5.965 5.340 1.00 0.00 C ATOM 290 CZ PHE A 18 -3.383 -5.692 6.311 1.00 0.00 C ATOM 0 H PHE A 18 -4.086 -4.708 1.715 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.240 -7.032 0.498 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.232 -8.097 2.726 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.676 -7.709 2.021 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.175 -6.454 4.501 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.039 -6.603 3.307 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.497 -5.634 6.746 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.360 -5.835 5.575 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.088 -5.354 7.293 1.00 0.00 H new ATOM 300 N SER A 19 -7.107 -5.100 2.362 1.00 0.00 N ATOM 301 CA SER A 19 -8.486 -4.845 2.829 1.00 0.00 C ATOM 302 C SER A 19 -9.494 -4.613 1.674 1.00 0.00 C ATOM 303 O SER A 19 -10.709 -4.545 1.866 1.00 0.00 O ATOM 304 CB SER A 19 -8.444 -3.713 3.848 1.00 0.00 C ATOM 305 OG SER A 19 -9.350 -3.929 4.910 1.00 0.00 O ATOM 0 H SER A 19 -6.455 -4.350 2.592 1.00 0.00 H new ATOM 0 HA SER A 19 -8.872 -5.740 3.317 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.433 -3.619 4.246 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.681 -2.771 3.354 1.00 0.00 H new ATOM 0 HG SER A 19 -9.294 -3.184 5.544 1.00 0.00 H new ATOM 311 N GLN A 20 -8.991 -4.591 0.437 1.00 0.00 N ATOM 312 CA GLN A 20 -9.714 -4.739 -0.831 1.00 0.00 C ATOM 313 C GLN A 20 -10.457 -6.090 -0.944 1.00 0.00 C ATOM 314 O GLN A 20 -11.574 -6.148 -1.459 1.00 0.00 O ATOM 315 CB GLN A 20 -8.668 -4.631 -1.954 1.00 0.00 C ATOM 316 CG GLN A 20 -7.951 -3.265 -1.992 1.00 0.00 C ATOM 317 CD GLN A 20 -8.773 -2.098 -2.524 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.770 -2.232 -3.228 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.369 -0.901 -2.177 1.00 0.00 N ATOM 0 H GLN A 20 -7.991 -4.459 0.283 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.477 -3.964 -0.899 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.926 -5.419 -1.827 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.156 -4.804 -2.913 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.621 -3.021 -0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.055 -3.363 -2.605 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.541 -0.792 -1.592 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.883 -0.078 -2.492 1.00 0.00 H new ATOM 328 N LEU A 21 -9.870 -7.165 -0.404 1.00 0.00 N ATOM 329 CA LEU A 21 -10.522 -8.474 -0.227 1.00 0.00 C ATOM 330 C LEU A 21 -11.694 -8.446 0.770 1.00 0.00 C ATOM 331 O LEU A 21 -12.609 -9.257 0.663 1.00 0.00 O ATOM 332 CB LEU A 21 -9.472 -9.583 0.063 1.00 0.00 C ATOM 333 CG LEU A 21 -9.503 -10.278 1.444 1.00 0.00 C ATOM 334 CD1 LEU A 21 -8.624 -11.529 1.432 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.994 -9.377 2.567 1.00 0.00 C ATOM 0 H LEU A 21 -8.907 -7.151 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.995 -8.731 -1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.583 -10.354 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.482 -9.146 -0.067 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.548 -10.527 1.630 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.657 -12.006 2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.991 -12.224 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.597 -11.250 1.199 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.038 -9.915 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.964 -9.087 2.362 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.617 -8.485 2.628 1.00 0.00 H new ATOM 347 N SER A 22 -11.696 -7.512 1.725 1.00 0.00 N ATOM 348 CA SER A 22 -12.770 -7.380 2.714 1.00 0.00 C ATOM 349 C SER A 22 -13.970 -6.623 2.132 1.00 0.00 C ATOM 350 O SER A 22 -15.108 -7.075 2.243 1.00 0.00 O ATOM 351 CB SER A 22 -12.232 -6.705 3.985 1.00 0.00 C ATOM 352 OG SER A 22 -13.304 -6.424 4.867 1.00 0.00 O ATOM 0 H SER A 22 -10.951 -6.824 1.835 1.00 0.00 H new ATOM 0 HA SER A 22 -13.125 -8.375 2.982 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.507 -7.355 4.474 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.710 -5.784 3.726 1.00 0.00 H new ATOM 0 HG SER A 22 -12.957 -5.995 5.677 1.00 0.00 H new ATOM 358 N SER A 23 -13.716 -5.511 1.427 1.00 0.00 N ATOM 359 CA SER A 23 -14.731 -4.524 1.003 1.00 0.00 C ATOM 360 C SER A 23 -15.942 -5.084 0.234 1.00 0.00 C ATOM 361 O SER A 23 -17.030 -4.507 0.241 1.00 0.00 O ATOM 362 CB SER A 23 -14.031 -3.423 0.195 1.00 0.00 C ATOM 363 OG SER A 23 -14.943 -2.493 -0.360 1.00 0.00 O ATOM 0 H SER A 23 -12.774 -5.263 1.125 1.00 0.00 H new ATOM 0 HA SER A 23 -15.173 -4.134 1.920 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.327 -2.896 0.839 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.450 -3.879 -0.606 1.00 0.00 H new ATOM 0 HG SER A 23 -14.514 -2.017 -1.101 1.00 0.00 H new ATOM 369 N VAL A 24 -15.795 -6.232 -0.416 1.00 0.00 N ATOM 370 CA VAL A 24 -16.826 -6.869 -1.232 1.00 0.00 C ATOM 371 C VAL A 24 -17.880 -7.605 -0.412 1.00 0.00 C ATOM 372 O VAL A 24 -19.032 -7.696 -0.840 1.00 0.00 O ATOM 373 CB VAL A 24 -16.131 -7.862 -2.167 1.00 0.00 C ATOM 374 CG1 VAL A 24 -15.484 -7.076 -3.303 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.059 -8.759 -1.528 1.00 0.00 C ATOM 0 H VAL A 24 -14.926 -6.765 -0.390 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.353 -6.087 -1.778 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.915 -8.543 -2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -14.982 -7.765 -3.982 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -16.251 -6.524 -3.847 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.756 -6.376 -2.893 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.638 -9.419 -2.286 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.268 -8.138 -1.108 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.510 -9.357 -0.736 1.00 0.00 H new ATOM 385 N LYS A 25 -17.517 -8.116 0.763 1.00 0.00 N ATOM 386 CA LYS A 25 -18.446 -8.745 1.712 1.00 0.00 C ATOM 387 C LYS A 25 -18.673 -7.924 2.988 1.00 0.00 C ATOM 388 O LYS A 25 -19.462 -8.329 3.844 1.00 0.00 O ATOM 389 CB LYS A 25 -18.029 -10.203 1.965 1.00 0.00 C ATOM 390 CG LYS A 25 -16.754 -10.365 2.803 1.00 0.00 C ATOM 391 CD LYS A 25 -16.385 -11.853 2.866 1.00 0.00 C ATOM 392 CE LYS A 25 -15.366 -12.164 3.962 1.00 0.00 C ATOM 393 NZ LYS A 25 -14.068 -11.493 3.733 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.552 -8.106 1.092 1.00 0.00 H new ATOM 0 HA LYS A 25 -19.435 -8.764 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -18.847 -10.719 2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.882 -10.697 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.938 -9.793 2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.911 -9.973 3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -17.287 -12.440 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.982 -12.164 1.902 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.768 -11.853 4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -15.210 -13.242 4.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.412 -11.735 4.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.669 -11.809 2.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -14.209 -10.463 3.710 1.00 0.00 H new ATOM 407 N ALA A 26 -17.971 -6.797 3.113 1.00 0.00 N ATOM 408 CA ALA A 26 -17.785 -6.079 4.383 1.00 0.00 C ATOM 409 C ALA A 26 -17.283 -4.629 4.186 1.00 0.00 C ATOM 410 O ALA A 26 -17.227 -4.123 3.063 1.00 0.00 O ATOM 411 CB ALA A 26 -16.788 -6.904 5.213 1.00 0.00 C ATOM 0 H ALA A 26 -17.507 -6.347 2.324 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.743 -5.980 4.893 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.615 -6.411 6.170 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -17.195 -7.900 5.386 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.845 -6.987 4.672 1.00 0.00 H new ATOM 417 N ARG A 27 -16.908 -3.935 5.271 1.00 0.00 N ATOM 418 CA ARG A 27 -16.381 -2.557 5.249 1.00 0.00 C ATOM 419 C ARG A 27 -15.021 -2.426 4.549 1.00 0.00 C ATOM 420 O ARG A 27 -14.922 -1.679 3.580 1.00 0.00 O ATOM 421 CB ARG A 27 -16.394 -1.996 6.681 1.00 0.00 C ATOM 422 CG ARG A 27 -17.849 -1.822 7.146 1.00 0.00 C ATOM 423 CD ARG A 27 -17.922 -1.411 8.619 1.00 0.00 C ATOM 424 NE ARG A 27 -19.318 -1.344 9.099 1.00 0.00 N ATOM 425 CZ ARG A 27 -20.071 -2.367 9.470 1.00 0.00 C ATOM 426 NH1 ARG A 27 -19.653 -3.597 9.438 1.00 0.00 N ATOM 427 NH2 ARG A 27 -21.292 -2.167 9.858 1.00 0.00 N ATOM 0 H ARG A 27 -16.963 -4.324 6.212 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.038 -1.946 4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -15.864 -2.671 7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -15.873 -1.039 6.714 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.341 -1.067 6.532 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.393 -2.755 7.000 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -17.363 -2.125 9.224 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.445 -0.440 8.750 1.00 0.00 H new ATOM 0 HE ARG A 27 -19.743 -0.418 9.149 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -18.708 -3.806 9.117 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.270 -4.353 9.734 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -21.672 -1.221 9.877 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -21.872 -2.956 10.144 1.00 0.00 H new ATOM 441 N GLY A 28 -14.015 -3.208 4.940 1.00 0.00 N ATOM 442 CA GLY A 28 -12.722 -3.302 4.238 1.00 0.00 C ATOM 443 C GLY A 28 -11.887 -2.017 4.280 1.00 0.00 C ATOM 444 O GLY A 28 -11.810 -1.354 5.317 1.00 0.00 O ATOM 0 H GLY A 28 -14.070 -3.805 5.765 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.141 -4.113 4.677 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -12.905 -3.568 3.197 1.00 0.00 H new ATOM 448 N ILE A 29 -11.244 -1.668 3.155 1.00 0.00 N ATOM 449 CA ILE A 29 -10.435 -0.448 2.997 1.00 0.00 C ATOM 450 C ILE A 29 -11.151 0.831 3.451 1.00 0.00 C ATOM 451 O ILE A 29 -12.359 0.991 3.266 1.00 0.00 O ATOM 452 CB ILE A 29 -9.932 -0.237 1.543 1.00 0.00 C ATOM 453 CG1 ILE A 29 -10.786 -0.844 0.407 1.00 0.00 C ATOM 454 CG2 ILE A 29 -8.501 -0.776 1.409 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.215 -0.296 0.328 1.00 0.00 C ATOM 0 H ILE A 29 -11.272 -2.239 2.310 1.00 0.00 H new ATOM 0 HA ILE A 29 -9.582 -0.621 3.654 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.000 0.842 1.403 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.286 -0.661 -0.544 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.831 -1.925 0.540 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.150 -0.627 0.388 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.846 -0.244 2.099 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.489 -1.840 1.645 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -12.743 -0.775 -0.496 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.736 -0.503 1.263 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.183 0.781 0.161 1.00 0.00 H new