USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 10 GLN :FLIP amide:sc= -0.0724 F(o=-0.99,f=-0.072) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= -2.03! (180deg=-3.17!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.378 K(o=-0.38,f=-2.4!) USER MOD Single : A 19 SER OG : rot -92:sc= 1.2 USER MOD Single : A 32 GLN : amide:sc= -0.808 X(o=-0.81,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 103 N CYS A 8 -10.486 -0.529 -3.619 1.00 0.00 N ATOM 104 CA CYS A 8 -9.096 -0.743 -3.162 1.00 0.00 C ATOM 105 C CYS A 8 -8.235 0.530 -3.183 1.00 0.00 C ATOM 106 O CYS A 8 -8.651 1.593 -3.644 1.00 0.00 O ATOM 107 CB CYS A 8 -8.413 -1.887 -3.947 1.00 0.00 C ATOM 108 SG CYS A 8 -8.510 -1.797 -5.768 1.00 0.00 S ATOM 0 HA CYS A 8 -9.174 -1.037 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.361 -1.915 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.855 -2.831 -3.628 1.00 0.00 H new ATOM 113 N ILE A 9 -7.050 0.432 -2.598 1.00 0.00 N ATOM 114 CA ILE A 9 -6.091 1.515 -2.651 1.00 0.00 C ATOM 115 C ILE A 9 -5.214 1.351 -3.881 1.00 0.00 C ATOM 116 O ILE A 9 -4.706 0.261 -4.148 1.00 0.00 O ATOM 117 CB ILE A 9 -5.213 1.561 -1.383 1.00 0.00 C ATOM 118 CG1 ILE A 9 -6.095 1.722 -0.139 1.00 0.00 C ATOM 119 CG2 ILE A 9 -4.197 2.692 -1.477 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.315 1.944 1.138 1.00 0.00 C ATOM 0 H ILE A 9 -6.734 -0.389 -2.082 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.641 2.454 -2.707 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.665 0.622 -1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.772 2.563 -0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.713 0.832 -0.026 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.587 2.709 -0.574 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.557 2.535 -2.345 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.720 3.643 -1.580 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.007 2.049 1.974 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.658 1.093 1.316 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.717 2.851 1.046 1.00 0.00 H new ATOM 132 N GLN A 10 -5.065 2.430 -4.632 1.00 0.00 N ATOM 133 CA GLN A 10 -4.316 2.405 -5.875 1.00 0.00 C ATOM 134 C GLN A 10 -2.826 2.216 -5.624 1.00 0.00 C ATOM 135 O GLN A 10 -2.297 2.585 -4.573 1.00 0.00 O ATOM 136 CB GLN A 10 -4.550 3.694 -6.665 1.00 0.00 C ATOM 137 CG GLN A 10 -5.976 3.848 -7.180 1.00 0.00 C ATOM 138 CD GLN A 10 -6.358 2.790 -8.206 1.00 0.00 C ATOM 139 OE1 GLN A 10 -5.391 2.323 -8.984 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -7.523 2.401 -8.308 1.00 0.00 N flip ATOM 0 H GLN A 10 -5.458 3.342 -4.398 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.673 1.556 -6.458 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.308 4.547 -6.031 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.863 3.721 -7.511 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.667 3.796 -6.339 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.090 4.836 -7.626 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.243 2.781 -7.694 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.767 1.699 -9.007 1.00 0.00 H new ATOM 149 N LYS A 11 -2.172 1.626 -6.608 1.00 0.00 N ATOM 150 CA LYS A 11 -0.740 1.382 -6.577 1.00 0.00 C ATOM 151 C LYS A 11 0.032 2.687 -6.410 1.00 0.00 C ATOM 152 O LYS A 11 -0.289 3.691 -7.043 1.00 0.00 O ATOM 153 CB LYS A 11 -0.341 0.687 -7.879 1.00 0.00 C ATOM 154 CG LYS A 11 1.145 0.408 -8.023 1.00 0.00 C ATOM 155 CD LYS A 11 1.464 -0.258 -9.359 1.00 0.00 C ATOM 156 CE LYS A 11 1.562 0.738 -10.515 1.00 0.00 C ATOM 157 NZ LYS A 11 0.295 1.483 -10.755 1.00 0.00 N ATOM 0 H LYS A 11 -2.625 1.299 -7.461 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.496 0.747 -5.725 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.882 -0.256 -7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.663 1.304 -8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.701 1.342 -7.939 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.476 -0.234 -7.207 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.406 -0.800 -9.273 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.692 -0.994 -9.585 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.361 1.450 -10.306 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.840 0.204 -11.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.292 1.859 -11.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.514 0.841 -10.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.221 2.269 -10.078 1.00 0.00 H new ATOM 171 N GLY A 12 1.042 2.669 -5.550 1.00 0.00 N ATOM 172 CA GLY A 12 1.837 3.856 -5.316 1.00 0.00 C ATOM 173 C GLY A 12 1.343 4.672 -4.139 1.00 0.00 C ATOM 174 O GLY A 12 1.973 5.660 -3.754 1.00 0.00 O ATOM 0 H GLY A 12 1.324 1.851 -5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.873 3.565 -5.141 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.827 4.477 -6.212 1.00 0.00 H new ATOM 178 N LEU A 13 0.223 4.265 -3.561 1.00 0.00 N ATOM 179 CA LEU A 13 -0.361 4.986 -2.439 1.00 0.00 C ATOM 180 C LEU A 13 -0.083 4.253 -1.129 1.00 0.00 C ATOM 181 O LEU A 13 0.223 3.056 -1.134 1.00 0.00 O ATOM 182 CB LEU A 13 -1.869 5.150 -2.647 1.00 0.00 C ATOM 183 CG LEU A 13 -2.278 6.002 -3.855 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.783 6.223 -3.876 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.547 7.337 -3.842 1.00 0.00 C ATOM 0 H LEU A 13 -0.300 3.439 -3.850 1.00 0.00 H new ATOM 0 HA LEU A 13 0.096 5.974 -2.384 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.313 4.161 -2.755 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.296 5.595 -1.748 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.998 5.462 -4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.050 6.830 -4.741 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.291 5.261 -3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.088 6.737 -2.965 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.851 7.927 -4.707 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.794 7.878 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.472 7.163 -3.881 1.00 0.00 H new ATOM 197 N PRO A 14 -0.152 4.976 0.008 1.00 0.00 N ATOM 198 CA PRO A 14 0.055 4.391 1.337 1.00 0.00 C ATOM 199 C PRO A 14 -0.974 3.319 1.681 1.00 0.00 C ATOM 200 O PRO A 14 -2.174 3.492 1.464 1.00 0.00 O ATOM 201 CB PRO A 14 -0.091 5.582 2.294 1.00 0.00 C ATOM 202 CG PRO A 14 0.113 6.789 1.452 1.00 0.00 C ATOM 203 CD PRO A 14 -0.408 6.427 0.089 1.00 0.00 C ATOM 0 HA PRO A 14 1.021 3.890 1.397 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.075 5.591 2.763 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.644 5.534 3.097 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.422 7.646 1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.167 7.062 1.408 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.469 6.655 -0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.111 6.973 -0.699 1.00 0.00 H new ATOM 211 N CYS A 15 -0.487 2.220 2.225 1.00 0.00 N ATOM 212 CA CYS A 15 -1.329 1.115 2.652 1.00 0.00 C ATOM 213 C CYS A 15 -0.806 0.566 3.973 1.00 0.00 C ATOM 214 O CYS A 15 0.300 0.901 4.387 1.00 0.00 O ATOM 215 CB CYS A 15 -1.340 0.024 1.577 1.00 0.00 C ATOM 216 SG CYS A 15 0.310 -0.402 0.928 1.00 0.00 S ATOM 0 H CYS A 15 0.509 2.066 2.385 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.352 1.464 2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.798 -0.874 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.970 0.351 0.750 1.00 0.00 H new ATOM 221 N MET A 16 -1.604 -0.241 4.655 1.00 0.00 N ATOM 222 CA MET A 16 -1.181 -0.816 5.927 1.00 0.00 C ATOM 223 C MET A 16 -1.116 -2.336 5.832 1.00 0.00 C ATOM 224 O MET A 16 -0.249 -2.969 6.437 1.00 0.00 O ATOM 225 CB MET A 16 -2.131 -0.394 7.056 1.00 0.00 C ATOM 226 CG MET A 16 -2.316 1.116 7.173 1.00 0.00 C ATOM 227 SD MET A 16 -3.568 1.562 8.390 1.00 0.00 S ATOM 228 CE MET A 16 -3.717 3.318 8.075 1.00 0.00 C ATOM 0 H MET A 16 -2.540 -0.512 4.354 1.00 0.00 H new ATOM 0 HA MET A 16 -0.184 -0.439 6.156 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.104 -0.858 6.892 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.749 -0.778 8.002 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.366 1.576 7.447 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.597 1.521 6.201 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.457 3.747 8.750 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.753 3.800 8.239 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.031 3.477 7.043 1.00 0.00 H new ATOM 238 N GLU A 17 -2.028 -2.914 5.066 1.00 0.00 N ATOM 239 CA GLU A 17 -2.070 -4.351 4.873 1.00 0.00 C ATOM 240 C GLU A 17 -1.941 -4.657 3.379 1.00 0.00 C ATOM 241 O GLU A 17 -2.186 -3.785 2.545 1.00 0.00 O ATOM 242 CB GLU A 17 -3.387 -4.913 5.451 1.00 0.00 C ATOM 243 CG GLU A 17 -3.292 -6.311 6.065 1.00 0.00 C ATOM 244 CD GLU A 17 -2.868 -7.378 5.081 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.736 -7.911 4.357 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.658 -7.674 5.008 1.00 0.00 O ATOM 0 H GLU A 17 -2.754 -2.403 4.565 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.242 -4.829 5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.752 -4.224 6.213 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.133 -4.934 4.656 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.582 -6.288 6.891 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.261 -6.581 6.485 1.00 0.00 H new ATOM 253 N HIS A 18 -1.538 -5.870 3.042 1.00 0.00 N ATOM 254 CA HIS A 18 -1.384 -6.272 1.647 1.00 0.00 C ATOM 255 C HIS A 18 -2.716 -6.176 0.912 1.00 0.00 C ATOM 256 O HIS A 18 -2.787 -5.651 -0.202 1.00 0.00 O ATOM 257 CB HIS A 18 -0.832 -7.700 1.553 1.00 0.00 C ATOM 258 CG HIS A 18 0.629 -7.811 1.863 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.589 -7.999 0.893 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.294 -7.754 3.039 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.782 -8.045 1.460 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.628 -7.898 2.759 1.00 0.00 N ATOM 0 H HIS A 18 -1.309 -6.600 3.717 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.674 -5.593 1.175 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.388 -8.339 2.239 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.009 -8.081 0.547 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.856 -7.620 4.017 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.722 -8.180 0.946 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.381 -7.892 3.447 1.00 0.00 H new ATOM 271 N SER A 19 -3.769 -6.650 1.566 1.00 0.00 N ATOM 272 CA SER A 19 -5.107 -6.680 0.986 1.00 0.00 C ATOM 273 C SER A 19 -5.668 -5.279 0.706 1.00 0.00 C ATOM 274 O SER A 19 -6.642 -5.140 -0.034 1.00 0.00 O ATOM 275 CB SER A 19 -6.043 -7.452 1.917 1.00 0.00 C ATOM 276 OG SER A 19 -5.936 -6.993 3.257 1.00 0.00 O ATOM 0 H SER A 19 -3.720 -7.025 2.513 1.00 0.00 H new ATOM 0 HA SER A 19 -5.036 -7.182 0.021 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.072 -7.342 1.574 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.805 -8.515 1.875 1.00 0.00 H new ATOM 0 HG SER A 19 -5.270 -7.530 3.735 1.00 0.00 H new ATOM 282 N ASP A 20 -5.058 -4.251 1.290 1.00 0.00 N ATOM 283 CA ASP A 20 -5.530 -2.875 1.119 1.00 0.00 C ATOM 284 C ASP A 20 -5.455 -2.446 -0.340 1.00 0.00 C ATOM 285 O ASP A 20 -6.399 -1.868 -0.888 1.00 0.00 O ATOM 286 CB ASP A 20 -4.692 -1.891 1.941 1.00 0.00 C ATOM 287 CG ASP A 20 -4.803 -2.080 3.439 1.00 0.00 C ATOM 288 OD1 ASP A 20 -5.612 -2.914 3.892 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.071 -1.380 4.176 1.00 0.00 O ATOM 0 H ASP A 20 -4.236 -4.342 1.886 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.564 -2.858 1.462 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.646 -1.991 1.650 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.997 -0.875 1.691 1.00 0.00 H new ATOM 294 N CYS A 21 -4.329 -2.740 -0.964 1.00 0.00 N ATOM 295 CA CYS A 21 -4.048 -2.234 -2.295 1.00 0.00 C ATOM 296 C CYS A 21 -4.592 -3.159 -3.369 1.00 0.00 C ATOM 297 O CYS A 21 -4.713 -4.368 -3.172 1.00 0.00 O ATOM 298 CB CYS A 21 -2.542 -2.054 -2.493 1.00 0.00 C ATOM 299 SG CYS A 21 -2.099 -1.357 -4.118 1.00 0.00 S ATOM 0 H CYS A 21 -3.594 -3.327 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.545 -1.268 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.156 -1.402 -1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.050 -3.020 -2.375 1.00 0.00 H new ATOM 304 N CYS A 22 -4.920 -2.560 -4.508 1.00 0.00 N ATOM 305 CA CYS A 22 -5.358 -3.296 -5.684 1.00 0.00 C ATOM 306 C CYS A 22 -4.268 -4.267 -6.148 1.00 0.00 C ATOM 307 O CYS A 22 -4.557 -5.295 -6.756 1.00 0.00 O ATOM 308 CB CYS A 22 -5.693 -2.319 -6.813 1.00 0.00 C ATOM 309 SG CYS A 22 -6.760 -0.925 -6.311 1.00 0.00 S ATOM 0 H CYS A 22 -4.889 -1.549 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.248 -3.868 -5.423 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.764 -1.921 -7.221 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.185 -2.866 -7.617 1.00 0.00 H new ATOM 314 N ARG A 23 -3.011 -3.926 -5.856 1.00 0.00 N ATOM 315 CA ARG A 23 -1.867 -4.763 -6.226 1.00 0.00 C ATOM 316 C ARG A 23 -1.724 -5.975 -5.310 1.00 0.00 C ATOM 317 O ARG A 23 -1.042 -6.942 -5.652 1.00 0.00 O ATOM 318 CB ARG A 23 -0.576 -3.944 -6.166 1.00 0.00 C ATOM 319 CG ARG A 23 -0.345 -3.038 -7.362 1.00 0.00 C ATOM 320 CD ARG A 23 0.164 -3.836 -8.552 1.00 0.00 C ATOM 321 NE ARG A 23 1.409 -4.539 -8.236 1.00 0.00 N ATOM 322 CZ ARG A 23 1.745 -5.719 -8.752 1.00 0.00 C ATOM 323 NH1 ARG A 23 0.938 -6.329 -9.607 1.00 0.00 N ATOM 324 NH2 ARG A 23 2.887 -6.292 -8.408 1.00 0.00 N ATOM 0 H ARG A 23 -2.758 -3.071 -5.361 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.045 -5.118 -7.241 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.590 -3.334 -5.263 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.268 -4.628 -6.076 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.274 -2.534 -7.627 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.376 -2.263 -7.103 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.594 -4.557 -8.859 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.328 -3.167 -9.397 1.00 0.00 H new ATOM 0 HE ARG A 23 2.057 -4.099 -7.582 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.054 -5.895 -9.873 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.200 -7.233 -10.000 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.511 -5.829 -7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.143 -7.196 -8.804 1.00 0.00 H new ATOM 338 N GLY A 24 -2.357 -5.916 -4.145 1.00 0.00 N ATOM 339 CA GLY A 24 -2.277 -7.010 -3.193 1.00 0.00 C ATOM 340 C GLY A 24 -0.933 -7.094 -2.483 1.00 0.00 C ATOM 341 O GLY A 24 -0.691 -8.018 -1.707 1.00 0.00 O ATOM 0 H GLY A 24 -2.927 -5.127 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.066 -6.894 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.465 -7.949 -3.713 1.00 0.00 H new ATOM 345 N VAL A 25 -0.059 -6.128 -2.732 1.00 0.00 N ATOM 346 CA VAL A 25 1.263 -6.132 -2.127 1.00 0.00 C ATOM 347 C VAL A 25 1.597 -4.772 -1.516 1.00 0.00 C ATOM 348 O VAL A 25 1.679 -3.758 -2.210 1.00 0.00 O ATOM 349 CB VAL A 25 2.353 -6.563 -3.143 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.225 -5.802 -4.453 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.748 -6.394 -2.554 1.00 0.00 C ATOM 0 H VAL A 25 -0.242 -5.335 -3.347 1.00 0.00 H new ATOM 0 HA VAL A 25 1.249 -6.868 -1.323 1.00 0.00 H new ATOM 0 HB VAL A 25 2.200 -7.621 -3.357 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.004 -6.129 -5.141 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.247 -5.997 -4.893 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.332 -4.734 -4.265 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.493 -6.703 -3.287 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.909 -5.348 -2.293 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.842 -7.010 -1.659 1.00 0.00 H new ATOM 361 N CYS A 26 1.759 -4.766 -0.201 1.00 0.00 N ATOM 362 CA CYS A 26 2.089 -3.554 0.532 1.00 0.00 C ATOM 363 C CYS A 26 3.452 -3.707 1.197 1.00 0.00 C ATOM 364 O CYS A 26 3.702 -4.708 1.873 1.00 0.00 O ATOM 365 CB CYS A 26 1.019 -3.270 1.589 1.00 0.00 C ATOM 366 SG CYS A 26 1.124 -1.615 2.336 1.00 0.00 S ATOM 0 H CYS A 26 1.666 -5.596 0.384 1.00 0.00 H new ATOM 0 HA CYS A 26 2.125 -2.717 -0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.036 -3.389 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.098 -4.018 2.378 1.00 0.00 H new ATOM 371 N GLU A 27 4.325 -2.733 0.997 1.00 0.00 N ATOM 372 CA GLU A 27 5.653 -2.749 1.595 1.00 0.00 C ATOM 373 C GLU A 27 6.034 -1.360 2.080 1.00 0.00 C ATOM 374 O GLU A 27 5.906 -0.384 1.339 1.00 0.00 O ATOM 375 CB GLU A 27 6.681 -3.252 0.587 1.00 0.00 C ATOM 376 CG GLU A 27 6.760 -4.765 0.508 1.00 0.00 C ATOM 377 CD GLU A 27 7.462 -5.357 1.709 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.710 -5.326 1.740 1.00 0.00 O ATOM 379 OE2 GLU A 27 6.780 -5.850 2.628 1.00 0.00 O ATOM 0 H GLU A 27 4.136 -1.913 0.420 1.00 0.00 H new ATOM 0 HA GLU A 27 5.638 -3.425 2.450 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.435 -2.857 -0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.662 -2.858 0.853 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.754 -5.178 0.436 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.289 -5.054 -0.400 1.00 0.00 H new ATOM 386 N ALA A 28 6.498 -1.275 3.325 1.00 0.00 N ATOM 387 CA ALA A 28 6.850 0.001 3.944 1.00 0.00 C ATOM 388 C ALA A 28 5.660 0.948 3.944 1.00 0.00 C ATOM 389 O ALA A 28 5.814 2.160 3.806 1.00 0.00 O ATOM 390 CB ALA A 28 8.034 0.637 3.234 1.00 0.00 C ATOM 0 H ALA A 28 6.640 -2.084 3.930 1.00 0.00 H new ATOM 0 HA ALA A 28 7.134 -0.194 4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.278 1.586 3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.894 -0.030 3.292 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.780 0.812 2.189 1.00 0.00 H new ATOM 396 N LEU A 29 4.473 0.368 4.089 1.00 0.00 N ATOM 397 CA LEU A 29 3.217 1.112 4.091 1.00 0.00 C ATOM 398 C LEU A 29 2.960 1.784 2.743 1.00 0.00 C ATOM 399 O LEU A 29 2.200 2.746 2.653 1.00 0.00 O ATOM 400 CB LEU A 29 3.189 2.151 5.222 1.00 0.00 C ATOM 401 CG LEU A 29 3.377 1.590 6.635 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.160 2.677 7.677 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.432 0.427 6.884 1.00 0.00 C ATOM 0 H LEU A 29 4.354 -0.638 4.209 1.00 0.00 H new ATOM 0 HA LEU A 29 2.417 0.392 4.266 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.970 2.888 5.035 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.237 2.680 5.183 1.00 0.00 H new ATOM 0 HG LEU A 29 4.401 1.226 6.720 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.298 2.258 8.674 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.878 3.481 7.519 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.148 3.071 7.586 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.583 0.045 7.894 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.402 0.766 6.775 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.632 -0.365 6.162 1.00 0.00 H new ATOM 415 N PHE A 30 3.594 1.273 1.698 1.00 0.00 N ATOM 416 CA PHE A 30 3.350 1.743 0.344 1.00 0.00 C ATOM 417 C PHE A 30 3.125 0.564 -0.588 1.00 0.00 C ATOM 418 O PHE A 30 3.786 -0.467 -0.478 1.00 0.00 O ATOM 419 CB PHE A 30 4.513 2.596 -0.164 1.00 0.00 C ATOM 420 CG PHE A 30 4.527 3.989 0.394 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.693 4.962 -0.134 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.369 4.328 1.440 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.698 6.247 0.370 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.378 5.613 1.949 1.00 0.00 C ATOM 425 CZ PHE A 30 4.543 6.574 1.412 1.00 0.00 C ATOM 0 H PHE A 30 4.286 0.527 1.764 1.00 0.00 H new ATOM 0 HA PHE A 30 2.454 2.364 0.360 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.452 2.103 0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.465 2.650 -1.252 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.031 4.712 -0.950 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.025 3.581 1.862 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.042 6.995 -0.050 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.037 5.866 2.766 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.551 7.579 1.807 1.00 0.00 H new ATOM 435 N CYS A 31 2.179 0.713 -1.495 1.00 0.00 N ATOM 436 CA CYS A 31 1.838 -0.361 -2.409 1.00 0.00 C ATOM 437 C CYS A 31 2.843 -0.451 -3.554 1.00 0.00 C ATOM 438 O CYS A 31 3.171 0.558 -4.186 1.00 0.00 O ATOM 439 CB CYS A 31 0.428 -0.159 -2.956 1.00 0.00 C ATOM 440 SG CYS A 31 -0.077 -1.428 -4.154 1.00 0.00 S ATOM 0 H CYS A 31 1.633 1.566 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 31 1.873 -1.300 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.278 -0.154 -2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.368 0.821 -3.430 1.00 0.00 H new ATOM 445 N GLN A 32 3.323 -1.664 -3.808 1.00 0.00 N ATOM 446 CA GLN A 32 4.332 -1.902 -4.836 1.00 0.00 C ATOM 447 C GLN A 32 3.697 -2.099 -6.209 1.00 0.00 C ATOM 448 O GLN A 32 3.117 -3.180 -6.453 1.00 0.00 O ATOM 449 CB GLN A 32 5.179 -3.131 -4.495 1.00 0.00 C ATOM 450 CG GLN A 32 5.963 -3.023 -3.199 1.00 0.00 C ATOM 451 CD GLN A 32 7.014 -4.110 -3.066 1.00 0.00 C ATOM 452 OE1 GLN A 32 8.056 -3.914 -2.442 1.00 0.00 O ATOM 453 NE2 GLN A 32 6.751 -5.266 -3.656 1.00 0.00 N ATOM 454 OXT GLN A 32 3.829 -1.196 -7.060 1.00 0.00 O ATOM 0 H GLN A 32 3.027 -2.504 -3.312 1.00 0.00 H new ATOM 0 HA GLN A 32 4.969 -1.018 -4.867 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.525 -4.001 -4.436 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.877 -3.312 -5.312 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.446 -2.047 -3.150 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.275 -3.081 -2.355 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.876 -5.391 -4.165 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.424 -6.031 -3.602 1.00 0.00 H new