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 74:sc= 0.401 USER MOD Single : A 19 SER OG : rot 103:sc= 1.24 USER MOD Single : A 20 GLN : amide:sc= -0.215 X(o=-0.21,f=-0.39) USER MOD Single : A 22 SER OG : rot 170:sc= -0.242 USER MOD Single : A 23 SER OG : rot 65:sc= 1.28 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 5 10.499 2.351 0.302 1.00 0.00 N ATOM 84 CA LEU A 5 11.365 1.475 1.094 1.00 0.00 C ATOM 85 C LEU A 5 10.558 0.261 1.605 1.00 0.00 C ATOM 86 O LEU A 5 9.618 -0.160 0.931 1.00 0.00 O ATOM 87 CB LEU A 5 12.060 2.324 2.189 1.00 0.00 C ATOM 88 CG LEU A 5 11.187 2.944 3.306 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.109 3.465 4.403 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.326 4.125 2.842 1.00 0.00 C ATOM 0 HA LEU A 5 12.167 1.041 0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.813 1.697 2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.590 3.137 1.692 1.00 0.00 H new ATOM 0 HG LEU A 5 10.514 2.156 3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.512 3.907 5.201 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.699 2.641 4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.777 4.221 3.989 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.744 4.503 3.682 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.970 4.917 2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.651 3.795 2.053 1.00 0.00 H new ATOM 102 N GLY A 6 10.916 -0.333 2.747 1.00 0.00 N ATOM 103 CA GLY A 6 10.327 -1.586 3.247 1.00 0.00 C ATOM 104 C GLY A 6 10.203 -1.693 4.776 1.00 0.00 C ATOM 105 O GLY A 6 9.899 -2.779 5.274 1.00 0.00 O ATOM 0 H GLY A 6 11.635 0.047 3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.335 -1.701 2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.931 -2.420 2.889 1.00 0.00 H new ATOM 109 N GLY A 7 10.440 -0.601 5.513 1.00 0.00 N ATOM 110 CA GLY A 7 10.298 -0.509 6.972 1.00 0.00 C ATOM 111 C GLY A 7 8.851 -0.278 7.429 1.00 0.00 C ATOM 112 O GLY A 7 7.919 -0.923 6.936 1.00 0.00 O ATOM 0 H GLY A 7 10.748 0.276 5.094 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.672 -1.427 7.425 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.922 0.305 7.340 1.00 0.00 H new ATOM 116 N CYS A 8 8.643 0.685 8.333 1.00 0.00 N ATOM 117 CA CYS A 8 7.318 1.185 8.721 1.00 0.00 C ATOM 118 C CYS A 8 6.404 1.543 7.539 1.00 0.00 C ATOM 119 O CYS A 8 5.185 1.415 7.652 1.00 0.00 O ATOM 120 CB CYS A 8 7.492 2.424 9.608 1.00 0.00 C ATOM 121 SG CYS A 8 8.072 1.945 11.257 1.00 0.00 S ATOM 0 H CYS A 8 9.406 1.149 8.826 1.00 0.00 H new ATOM 0 HA CYS A 8 6.827 0.369 9.251 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.205 3.110 9.150 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.545 2.957 9.689 1.00 0.00 H new ATOM 0 HG CYS A 8 8.215 3.008 11.992 1.00 0.00 H new ATOM 127 N TRP A 9 6.975 1.936 6.395 1.00 0.00 N ATOM 128 CA TRP A 9 6.270 2.226 5.154 1.00 0.00 C ATOM 129 C TRP A 9 5.372 1.079 4.670 1.00 0.00 C ATOM 130 O TRP A 9 4.232 1.281 4.255 1.00 0.00 O ATOM 131 CB TRP A 9 7.318 2.618 4.102 1.00 0.00 C ATOM 132 CG TRP A 9 6.884 2.382 2.695 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.113 1.226 2.037 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.834 3.062 1.942 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.427 1.231 0.838 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.552 2.294 0.771 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.041 4.206 2.176 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.535 2.647 -0.124 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.002 4.556 1.293 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.744 3.772 0.156 1.00 0.00 C ATOM 0 H TRP A 9 7.983 2.064 6.311 1.00 0.00 H new ATOM 0 HA TRP A 9 5.578 3.049 5.331 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.563 3.673 4.224 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.233 2.055 4.288 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.737 0.420 2.394 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.552 0.539 0.099 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.234 4.820 3.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.362 2.063 -1.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.401 5.431 1.490 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.933 4.036 -0.506 1.00 0.00 H new ATOM 151 N LEU A 10 5.875 -0.153 4.741 1.00 0.00 N ATOM 152 CA LEU A 10 5.227 -1.316 4.156 1.00 0.00 C ATOM 153 C LEU A 10 3.929 -1.689 4.884 1.00 0.00 C ATOM 154 O LEU A 10 2.990 -2.196 4.266 1.00 0.00 O ATOM 155 CB LEU A 10 6.289 -2.416 4.160 1.00 0.00 C ATOM 156 CG LEU A 10 5.825 -3.783 3.654 1.00 0.00 C ATOM 157 CD1 LEU A 10 5.393 -3.755 2.188 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.944 -4.810 3.810 1.00 0.00 C ATOM 0 H LEU A 10 6.753 -0.369 5.212 1.00 0.00 H new ATOM 0 HA LEU A 10 4.886 -1.128 3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.129 -2.088 3.548 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.662 -2.532 5.177 1.00 0.00 H new ATOM 0 HG LEU A 10 4.960 -4.058 4.258 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.074 -4.752 1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.566 -3.056 2.066 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.231 -3.437 1.568 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.602 -5.779 3.447 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.813 -4.492 3.233 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.218 -4.893 4.862 1.00 0.00 H new ATOM 170 N ALA A 11 3.833 -1.343 6.167 1.00 0.00 N ATOM 171 CA ALA A 11 2.619 -1.477 6.961 1.00 0.00 C ATOM 172 C ALA A 11 1.445 -0.633 6.411 1.00 0.00 C ATOM 173 O ALA A 11 0.286 -0.973 6.668 1.00 0.00 O ATOM 174 CB ALA A 11 2.967 -1.103 8.408 1.00 0.00 C ATOM 0 H ALA A 11 4.616 -0.953 6.692 1.00 0.00 H new ATOM 0 HA ALA A 11 2.267 -2.507 6.911 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.077 -1.193 9.031 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.741 -1.774 8.781 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.331 -0.076 8.441 1.00 0.00 H new ATOM 180 N ILE A 12 1.721 0.422 5.627 1.00 0.00 N ATOM 181 CA ILE A 12 0.671 1.242 4.980 1.00 0.00 C ATOM 182 C ILE A 12 0.117 0.549 3.726 1.00 0.00 C ATOM 183 O ILE A 12 -1.097 0.546 3.502 1.00 0.00 O ATOM 184 CB ILE A 12 1.174 2.679 4.690 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.438 3.456 6.006 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.150 3.486 3.874 1.00 0.00 C ATOM 187 CD1 ILE A 12 2.933 3.626 6.279 1.00 0.00 C ATOM 0 H ILE A 12 2.670 0.733 5.422 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.160 1.338 5.679 1.00 0.00 H new ATOM 0 HB ILE A 12 2.097 2.568 4.121 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.966 4.437 5.949 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.975 2.927 6.839 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.539 4.488 3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.031 2.987 2.922 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.785 3.556 4.430 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.073 4.175 7.210 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.401 2.645 6.363 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.392 4.179 5.459 1.00 0.00 H new ATOM 199 N VAL A 13 0.990 -0.087 2.936 1.00 0.00 N ATOM 200 CA VAL A 13 0.601 -0.917 1.782 1.00 0.00 C ATOM 201 C VAL A 13 -0.143 -2.188 2.188 1.00 0.00 C ATOM 202 O VAL A 13 -1.179 -2.510 1.609 1.00 0.00 O ATOM 203 CB VAL A 13 1.798 -1.252 0.861 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.318 -1.664 -0.536 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.787 -0.090 0.698 1.00 0.00 C ATOM 0 H VAL A 13 1.999 -0.041 3.079 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.095 -0.304 1.209 1.00 0.00 H new ATOM 0 HB VAL A 13 2.315 -2.076 1.354 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.179 -1.894 -1.163 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.681 -2.545 -0.457 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.752 -0.846 -0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.601 -0.394 0.040 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.272 0.768 0.265 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.191 0.183 1.673 1.00 0.00 H new ATOM 215 N CYS A 14 0.322 -2.876 3.237 1.00 0.00 N ATOM 216 CA CYS A 14 -0.293 -4.113 3.729 1.00 0.00 C ATOM 217 C CYS A 14 -1.777 -3.970 4.049 1.00 0.00 C ATOM 218 O CYS A 14 -2.591 -4.771 3.599 1.00 0.00 O ATOM 219 CB CYS A 14 0.423 -4.577 4.995 1.00 0.00 C ATOM 220 SG CYS A 14 2.066 -5.223 4.587 1.00 0.00 S ATOM 0 H CYS A 14 1.141 -2.588 3.772 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.196 -4.839 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.515 -3.746 5.694 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.165 -5.348 5.492 1.00 0.00 H new ATOM 0 HG CYS A 14 2.858 -4.237 4.287 1.00 0.00 H new ATOM 226 N VAL A 15 -2.135 -2.945 4.815 1.00 0.00 N ATOM 227 CA VAL A 15 -3.517 -2.735 5.251 1.00 0.00 C ATOM 228 C VAL A 15 -4.439 -2.261 4.144 1.00 0.00 C ATOM 229 O VAL A 15 -5.600 -2.672 4.100 1.00 0.00 O ATOM 230 CB VAL A 15 -3.526 -1.836 6.480 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.068 -0.405 6.200 1.00 0.00 C ATOM 232 CG2 VAL A 15 -4.927 -1.758 7.095 1.00 0.00 C ATOM 0 H VAL A 15 -1.481 -2.238 5.151 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.937 -3.701 5.532 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.816 -2.298 7.166 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.101 0.175 7.122 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.048 -0.418 5.816 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.728 0.050 5.461 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.904 -1.110 7.971 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.624 -1.353 6.362 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.251 -2.756 7.391 1.00 0.00 H new ATOM 242 N LEU A 16 -3.912 -1.487 3.197 1.00 0.00 N ATOM 243 CA LEU A 16 -4.628 -1.127 1.976 1.00 0.00 C ATOM 244 C LEU A 16 -4.950 -2.410 1.192 1.00 0.00 C ATOM 245 O LEU A 16 -6.090 -2.620 0.777 1.00 0.00 O ATOM 246 CB LEU A 16 -3.725 -0.138 1.202 1.00 0.00 C ATOM 247 CG LEU A 16 -4.106 0.149 -0.259 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.413 0.934 -0.343 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.011 0.978 -0.932 1.00 0.00 C ATOM 0 H LEU A 16 -2.974 -1.091 3.256 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.584 -0.639 2.169 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.716 0.808 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.706 -0.524 1.218 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.225 -0.811 -0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.658 1.123 -1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.214 0.357 0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.301 1.884 0.181 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.289 1.177 -1.967 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.891 1.922 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.071 0.427 -0.909 1.00 0.00 H new ATOM 261 N LEU A 17 -3.969 -3.310 1.061 1.00 0.00 N ATOM 262 CA LEU A 17 -4.045 -4.417 0.100 1.00 0.00 C ATOM 263 C LEU A 17 -4.994 -5.556 0.500 1.00 0.00 C ATOM 264 O LEU A 17 -5.445 -6.295 -0.378 1.00 0.00 O ATOM 265 CB LEU A 17 -2.638 -4.827 -0.369 1.00 0.00 C ATOM 266 CG LEU A 17 -1.848 -5.851 0.451 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.236 -7.307 0.178 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.357 -5.717 0.133 1.00 0.00 C ATOM 0 H LEU A 17 -3.110 -3.293 1.611 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.553 -4.046 -0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.731 -5.218 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.035 -3.921 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.080 -5.631 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.630 -7.967 0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.290 -7.453 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.064 -7.538 -0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.206 -6.445 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.194 -5.898 -0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.020 -4.712 0.385 1.00 0.00 H new ATOM 280 N PHE A 18 -5.363 -5.671 1.782 1.00 0.00 N ATOM 281 CA PHE A 18 -6.442 -6.577 2.194 1.00 0.00 C ATOM 282 C PHE A 18 -7.769 -5.821 2.369 1.00 0.00 C ATOM 283 O PHE A 18 -8.820 -6.347 2.015 1.00 0.00 O ATOM 284 CB PHE A 18 -6.051 -7.357 3.451 1.00 0.00 C ATOM 285 CG PHE A 18 -5.948 -6.590 4.753 1.00 0.00 C ATOM 286 CD1 PHE A 18 -7.120 -6.295 5.468 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.697 -6.285 5.312 1.00 0.00 C ATOM 288 CE1 PHE A 18 -7.044 -5.747 6.759 1.00 0.00 C ATOM 289 CE2 PHE A 18 -4.617 -5.782 6.624 1.00 0.00 C ATOM 290 CZ PHE A 18 -5.790 -5.510 7.348 1.00 0.00 C ATOM 0 H PHE A 18 -4.933 -5.151 2.547 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.597 -7.305 1.398 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.779 -8.156 3.590 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.088 -7.832 3.265 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.084 -6.490 5.023 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.796 -6.436 4.736 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.948 -5.508 7.299 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.652 -5.605 7.075 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.728 -5.120 8.353 1.00 0.00 H new ATOM 300 N SER A 19 -7.752 -4.570 2.846 1.00 0.00 N ATOM 301 CA SER A 19 -8.980 -3.789 3.065 1.00 0.00 C ATOM 302 C SER A 19 -9.799 -3.589 1.784 1.00 0.00 C ATOM 303 O SER A 19 -11.030 -3.642 1.805 1.00 0.00 O ATOM 304 CB SER A 19 -8.631 -2.413 3.626 1.00 0.00 C ATOM 305 OG SER A 19 -8.109 -2.501 4.938 1.00 0.00 O ATOM 0 H SER A 19 -6.896 -4.073 3.090 1.00 0.00 H new ATOM 0 HA SER A 19 -9.584 -4.361 3.769 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.902 -1.929 2.976 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.522 -1.785 3.630 1.00 0.00 H new ATOM 0 HG SER A 19 -7.136 -2.387 4.911 1.00 0.00 H new ATOM 311 N GLN A 20 -9.114 -3.395 0.656 1.00 0.00 N ATOM 312 CA GLN A 20 -9.722 -3.183 -0.666 1.00 0.00 C ATOM 313 C GLN A 20 -10.414 -4.448 -1.189 1.00 0.00 C ATOM 314 O GLN A 20 -11.573 -4.401 -1.606 1.00 0.00 O ATOM 315 CB GLN A 20 -8.630 -2.713 -1.636 1.00 0.00 C ATOM 316 CG GLN A 20 -8.023 -1.360 -1.218 1.00 0.00 C ATOM 317 CD GLN A 20 -8.728 -0.137 -1.777 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.150 -0.096 -2.928 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.844 0.900 -0.983 1.00 0.00 N ATOM 0 H GLN A 20 -8.094 -3.380 0.632 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.497 -2.421 -0.581 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.841 -3.464 -1.684 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.049 -2.627 -2.638 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.029 -1.298 -0.130 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.980 -1.335 -1.533 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.489 0.853 -0.028 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.289 1.753 -1.320 1.00 0.00 H new ATOM 328 N LEU A 21 -9.726 -5.586 -1.061 1.00 0.00 N ATOM 329 CA LEU A 21 -10.233 -6.943 -1.291 1.00 0.00 C ATOM 330 C LEU A 21 -11.431 -7.287 -0.392 1.00 0.00 C ATOM 331 O LEU A 21 -12.353 -7.975 -0.827 1.00 0.00 O ATOM 332 CB LEU A 21 -9.022 -7.896 -1.138 1.00 0.00 C ATOM 333 CG LEU A 21 -9.321 -9.316 -0.620 1.00 0.00 C ATOM 334 CD1 LEU A 21 -8.266 -10.291 -1.138 1.00 0.00 C ATOM 335 CD2 LEU A 21 -9.286 -9.377 0.912 1.00 0.00 C ATOM 0 H LEU A 21 -8.746 -5.586 -0.778 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.648 -7.045 -2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.533 -7.984 -2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.306 -7.430 -0.461 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.316 -9.583 -0.975 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.484 -11.293 -0.768 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.279 -10.296 -2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.281 -9.981 -0.788 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.501 -10.394 1.241 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.298 -9.083 1.265 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.034 -8.698 1.320 1.00 0.00 H new ATOM 347 N SER A 22 -11.433 -6.802 0.846 1.00 0.00 N ATOM 348 CA SER A 22 -12.461 -7.110 1.843 1.00 0.00 C ATOM 349 C SER A 22 -13.783 -6.408 1.523 1.00 0.00 C ATOM 350 O SER A 22 -14.852 -7.005 1.627 1.00 0.00 O ATOM 351 CB SER A 22 -11.931 -6.670 3.209 1.00 0.00 C ATOM 352 OG SER A 22 -12.945 -6.665 4.184 1.00 0.00 O ATOM 0 H SER A 22 -10.709 -6.173 1.194 1.00 0.00 H new ATOM 0 HA SER A 22 -12.667 -8.180 1.839 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.129 -7.340 3.521 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.499 -5.672 3.128 1.00 0.00 H new ATOM 0 HG SER A 22 -12.546 -6.538 5.070 1.00 0.00 H new ATOM 358 N SER A 23 -13.717 -5.148 1.069 1.00 0.00 N ATOM 359 CA SER A 23 -14.848 -4.204 1.073 1.00 0.00 C ATOM 360 C SER A 23 -16.026 -4.564 0.143 1.00 0.00 C ATOM 361 O SER A 23 -17.036 -3.855 0.119 1.00 0.00 O ATOM 362 CB SER A 23 -14.323 -2.797 0.764 1.00 0.00 C ATOM 363 OG SER A 23 -15.157 -1.800 1.325 1.00 0.00 O ATOM 0 H SER A 23 -12.862 -4.748 0.682 1.00 0.00 H new ATOM 0 HA SER A 23 -15.278 -4.258 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.311 -2.690 1.156 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.263 -2.658 -0.315 1.00 0.00 H new ATOM 0 HG SER A 23 -15.131 -1.864 2.303 1.00 0.00 H new ATOM 369 N VAL A 24 -15.936 -5.657 -0.622 1.00 0.00 N ATOM 370 CA VAL A 24 -17.010 -6.234 -1.421 1.00 0.00 C ATOM 371 C VAL A 24 -17.784 -7.346 -0.715 1.00 0.00 C ATOM 372 O VAL A 24 -19.004 -7.440 -0.873 1.00 0.00 O ATOM 373 CB VAL A 24 -16.403 -6.776 -2.720 1.00 0.00 C ATOM 374 CG1 VAL A 24 -15.766 -5.644 -3.531 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.366 -7.893 -2.561 1.00 0.00 C ATOM 0 H VAL A 24 -15.067 -6.186 -0.701 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.734 -5.441 -1.609 1.00 0.00 H new ATOM 0 HB VAL A 24 -17.254 -7.221 -3.235 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -15.341 -6.049 -4.449 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -16.525 -4.902 -3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.978 -5.174 -2.943 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -15.006 -8.198 -3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.529 -7.530 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.824 -8.747 -2.062 1.00 0.00 H new ATOM 385 N LYS A 25 -17.091 -8.174 0.072 1.00 0.00 N ATOM 386 CA LYS A 25 -17.644 -9.291 0.852 1.00 0.00 C ATOM 387 C LYS A 25 -17.853 -8.960 2.338 1.00 0.00 C ATOM 388 O LYS A 25 -18.347 -9.802 3.093 1.00 0.00 O ATOM 389 CB LYS A 25 -16.781 -10.553 0.642 1.00 0.00 C ATOM 390 CG LYS A 25 -15.376 -10.493 1.274 1.00 0.00 C ATOM 391 CD LYS A 25 -14.599 -11.782 0.964 1.00 0.00 C ATOM 392 CE LYS A 25 -13.241 -11.819 1.674 1.00 0.00 C ATOM 393 NZ LYS A 25 -12.433 -12.984 1.239 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.082 -8.082 0.190 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.647 -9.488 0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -17.312 -11.411 1.054 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.674 -10.728 -0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.832 -9.630 0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.460 -10.361 2.353 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.191 -12.645 1.269 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.448 -11.864 -0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.695 -10.898 1.467 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.394 -11.863 2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.521 -12.979 1.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.944 -13.863 1.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.267 -12.928 0.214 1.00 0.00 H new ATOM 407 N ALA A 26 -17.450 -7.757 2.739 1.00 0.00 N ATOM 408 CA ALA A 26 -17.327 -7.272 4.122 1.00 0.00 C ATOM 409 C ALA A 26 -17.183 -5.732 4.139 1.00 0.00 C ATOM 410 O ALA A 26 -17.328 -5.088 3.092 1.00 0.00 O ATOM 411 CB ALA A 26 -16.100 -7.966 4.739 1.00 0.00 C ATOM 0 H ALA A 26 -17.181 -7.042 2.064 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.217 -7.509 4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.973 -7.632 5.769 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.246 -9.046 4.723 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.210 -7.712 4.163 1.00 0.00 H new ATOM 417 N ARG A 27 -16.923 -5.110 5.300 1.00 0.00 N ATOM 418 CA ARG A 27 -16.681 -3.658 5.433 1.00 0.00 C ATOM 419 C ARG A 27 -15.346 -3.205 4.824 1.00 0.00 C ATOM 420 O ARG A 27 -15.357 -2.339 3.946 1.00 0.00 O ATOM 421 CB ARG A 27 -16.889 -3.216 6.899 1.00 0.00 C ATOM 422 CG ARG A 27 -18.377 -3.336 7.282 1.00 0.00 C ATOM 423 CD ARG A 27 -18.739 -2.715 8.639 1.00 0.00 C ATOM 424 NE ARG A 27 -18.448 -3.599 9.788 1.00 0.00 N ATOM 425 CZ ARG A 27 -19.311 -4.363 10.445 1.00 0.00 C ATOM 426 NH1 ARG A 27 -20.531 -4.586 10.055 1.00 0.00 N ATOM 427 NH2 ARG A 27 -18.988 -4.952 11.554 1.00 0.00 N ATOM 0 H ARG A 27 -16.873 -5.607 6.189 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.424 -3.135 4.831 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.284 -3.834 7.563 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.554 -2.187 7.028 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.978 -2.860 6.507 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -18.652 -4.391 7.295 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.190 -1.781 8.761 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -19.800 -2.464 8.643 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.480 -3.624 10.110 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.877 -4.162 9.194 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -21.142 -5.185 10.610 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -18.052 -4.833 11.941 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -19.670 -5.534 12.040 1.00 0.00 H new ATOM 441 N GLY A 28 -14.221 -3.832 5.172 1.00 0.00 N ATOM 442 CA GLY A 28 -12.933 -3.665 4.478 1.00 0.00 C ATOM 443 C GLY A 28 -12.306 -2.270 4.632 1.00 0.00 C ATOM 444 O GLY A 28 -11.802 -1.924 5.700 1.00 0.00 O ATOM 0 H GLY A 28 -14.174 -4.482 5.957 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.232 -4.409 4.855 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.076 -3.871 3.417 1.00 0.00 H new ATOM 448 N ILE A 29 -12.294 -1.501 3.537 1.00 0.00 N ATOM 449 CA ILE A 29 -11.801 -0.111 3.423 1.00 0.00 C ATOM 450 C ILE A 29 -12.219 0.785 4.603 1.00 0.00 C ATOM 451 O ILE A 29 -13.406 0.887 4.943 1.00 0.00 O ATOM 452 CB ILE A 29 -12.253 0.501 2.072 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.531 -0.186 0.894 1.00 0.00 C ATOM 454 CG2 ILE A 29 -12.008 2.022 1.991 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.207 0.030 -0.468 1.00 0.00 C ATOM 0 H ILE A 29 -12.650 -1.849 2.647 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.712 -0.156 3.457 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.328 0.330 2.007 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.508 0.186 0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.472 -1.256 1.093 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.344 2.394 1.023 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.563 2.523 2.784 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.944 2.226 2.108 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.638 -0.485 -1.242 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.221 -0.368 -0.438 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.242 1.096 -0.692 1.00 0.00 H new