USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 187 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 Set 1.1: C 23 CYS SG : rot 55:sc= 1.25 USER MOD Set 1.2: C 26 CYS SG : rot 122:sc= 0.344 USER MOD Set 1.3: C 48 CYS SG : rot -138:sc= -0.0784 USER MOD Set 1.4: C 51 CYS SG : rot 143:sc= 0.815 USER MOD Set 2.1: C 11 CYS SG : rot -127:sc= -0.372 USER MOD Set 2.2: C 14 CYS SG : rot 137:sc= -0.464 USER MOD Set 2.3: C 27 SER OG : rot -150:sc= 0.59 USER MOD Set 2.4: C 31 HIS : no HE2:sc= 0.608 K(o=-4.4,f=-7.1!) USER MOD Set 2.5: C 35 HIS : no HE2:sc= -4.73! C(o=-4.4!,f=-4.2!) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 8.044 -6.761 3.720 1.00 0.58 N ATOM 146 CA CYS C 11 6.595 -6.721 3.642 1.00 0.44 C ATOM 147 C CYS C 11 6.086 -8.054 3.108 1.00 0.37 C ATOM 148 O CYS C 11 6.052 -8.287 1.895 1.00 0.37 O ATOM 149 CB CYS C 11 6.177 -5.562 2.731 1.00 0.42 C ATOM 150 SG CYS C 11 4.401 -5.399 2.424 1.00 0.31 S ATOM 0 HA CYS C 11 6.162 -6.559 4.629 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.537 -4.632 3.171 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.683 -5.678 1.772 1.00 0.42 H new ATOM 0 HG CYS C 11 4.185 -5.345 1.143 1.00 0.31 H new ATOM 155 N GLU C 12 5.700 -8.926 4.026 1.00 0.38 N ATOM 156 CA GLU C 12 5.341 -10.294 3.691 1.00 0.38 C ATOM 157 C GLU C 12 4.125 -10.349 2.793 1.00 0.32 C ATOM 158 O GLU C 12 4.036 -11.202 1.917 1.00 0.36 O ATOM 159 CB GLU C 12 5.097 -11.111 4.953 1.00 0.46 C ATOM 160 CG GLU C 12 6.376 -11.613 5.596 1.00 1.30 C ATOM 161 CD GLU C 12 7.172 -12.505 4.662 1.00 1.87 C ATOM 162 OE1 GLU C 12 6.672 -13.593 4.307 1.00 2.70 O ATOM 163 OE2 GLU C 12 8.299 -12.125 4.277 1.00 2.11 O ATOM 0 H GLU C 12 5.627 -8.707 5.019 1.00 0.38 H new ATOM 0 HA GLU C 12 6.181 -10.725 3.146 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.551 -10.501 5.673 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.462 -11.963 4.710 1.00 0.46 H new ATOM 0 HG2 GLU C 12 6.989 -10.763 5.895 1.00 1.30 H new ATOM 0 HG3 GLU C 12 6.133 -12.165 6.504 1.00 1.30 H new ATOM 170 N VAL C 13 3.206 -9.419 2.982 1.00 0.28 N ATOM 171 CA VAL C 13 1.992 -9.402 2.193 1.00 0.28 C ATOM 172 C VAL C 13 2.312 -9.112 0.724 1.00 0.22 C ATOM 173 O VAL C 13 1.692 -9.678 -0.170 1.00 0.22 O ATOM 174 CB VAL C 13 0.965 -8.391 2.753 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.554 -7.001 2.840 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.298 -8.376 1.912 1.00 0.90 C ATOM 0 H VAL C 13 3.278 -8.671 3.671 1.00 0.28 H new ATOM 0 HA VAL C 13 1.537 -10.390 2.255 1.00 0.28 H new ATOM 0 HB VAL C 13 0.705 -8.714 3.761 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.807 -6.314 3.237 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.422 -7.014 3.499 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.858 -6.672 1.846 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.003 -7.657 2.328 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.051 -8.092 0.889 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.748 -9.369 1.914 1.00 0.90 H new ATOM 186 N CYS C 14 3.308 -8.264 0.476 1.00 0.22 N ATOM 187 CA CYS C 14 3.775 -8.021 -0.887 1.00 0.23 C ATOM 188 C CYS C 14 4.317 -9.306 -1.497 1.00 0.21 C ATOM 189 O CYS C 14 4.052 -9.627 -2.658 1.00 0.27 O ATOM 190 CB CYS C 14 4.868 -6.951 -0.911 1.00 0.31 C ATOM 191 SG CYS C 14 4.283 -5.290 -1.316 1.00 0.42 S ATOM 0 H CYS C 14 3.804 -7.737 1.195 1.00 0.22 H new ATOM 0 HA CYS C 14 2.925 -7.669 -1.472 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.353 -6.924 0.065 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.628 -7.242 -1.637 1.00 0.31 H new ATOM 0 HG CYS C 14 4.846 -4.427 -0.524 1.00 0.42 H new ATOM 196 N ARG C 15 5.056 -10.046 -0.687 1.00 0.21 N ATOM 197 CA ARG C 15 5.683 -11.281 -1.128 1.00 0.27 C ATOM 198 C ARG C 15 4.635 -12.361 -1.370 1.00 0.27 C ATOM 199 O ARG C 15 4.774 -13.187 -2.272 1.00 0.36 O ATOM 200 CB ARG C 15 6.704 -11.751 -0.097 1.00 0.36 C ATOM 201 CG ARG C 15 7.805 -10.741 0.169 1.00 1.07 C ATOM 202 CD ARG C 15 8.834 -11.287 1.142 1.00 1.04 C ATOM 203 NE ARG C 15 9.620 -12.374 0.556 1.00 1.79 N ATOM 204 CZ ARG C 15 10.101 -13.407 1.246 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.838 -13.533 2.542 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.834 -14.329 0.630 1.00 3.06 N ATOM 0 H ARG C 15 5.237 -9.810 0.289 1.00 0.21 H new ATOM 0 HA ARG C 15 6.199 -11.089 -2.069 1.00 0.27 H new ATOM 0 HB2 ARG C 15 6.189 -11.970 0.838 1.00 0.36 H new ATOM 0 HB3 ARG C 15 7.152 -12.683 -0.440 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.293 -10.477 -0.769 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.372 -9.825 0.571 1.00 1.07 H new ATOM 0 HD2 ARG C 15 9.502 -10.483 1.452 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.330 -11.647 2.039 1.00 1.04 H new ATOM 0 HE ARG C 15 9.812 -12.338 -0.445 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.264 -12.836 3.016 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.210 -14.327 3.063 1.00 2.17 H new ATOM 0 HH21 ARG C 15 11.027 -14.244 -0.368 1.00 3.06 H new ATOM 0 HH22 ARG C 15 11.204 -15.121 1.155 1.00 3.06 H new ATOM 220 N ASP C 16 3.590 -12.349 -0.555 1.00 0.25 N ATOM 221 CA ASP C 16 2.477 -13.282 -0.710 1.00 0.35 C ATOM 222 C ASP C 16 1.584 -12.904 -1.887 1.00 0.40 C ATOM 223 O ASP C 16 0.637 -13.623 -2.214 1.00 0.55 O ATOM 224 CB ASP C 16 1.642 -13.350 0.572 1.00 0.39 C ATOM 225 CG ASP C 16 2.229 -14.292 1.604 1.00 1.04 C ATOM 226 OD1 ASP C 16 2.061 -15.520 1.453 1.00 0.99 O ATOM 227 OD2 ASP C 16 2.851 -13.816 2.577 1.00 1.87 O ATOM 0 H ASP C 16 3.487 -11.700 0.225 1.00 0.25 H new ATOM 0 HA ASP C 16 2.907 -14.264 -0.910 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.562 -12.351 1.002 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.631 -13.673 0.325 1.00 0.39 H new ATOM 232 N GLY C 17 1.883 -11.777 -2.520 1.00 0.33 N ATOM 233 CA GLY C 17 1.117 -11.353 -3.676 1.00 0.42 C ATOM 234 C GLY C 17 -0.117 -10.565 -3.293 1.00 0.37 C ATOM 235 O GLY C 17 -1.065 -10.461 -4.073 1.00 0.46 O ATOM 0 H GLY C 17 2.642 -11.149 -2.254 1.00 0.33 H new ATOM 0 HA2 GLY C 17 1.748 -10.743 -4.323 1.00 0.42 H new ATOM 0 HA3 GLY C 17 0.821 -12.229 -4.253 1.00 0.42 H new ATOM 239 N GLY C 18 -0.102 -10.024 -2.084 1.00 0.27 N ATOM 240 CA GLY C 18 -1.210 -9.229 -1.596 1.00 0.30 C ATOM 241 C GLY C 18 -1.387 -7.934 -2.362 1.00 0.33 C ATOM 242 O GLY C 18 -0.600 -7.613 -3.256 1.00 0.41 O ATOM 0 H GLY C 18 0.669 -10.124 -1.424 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -2.128 -9.813 -1.663 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -1.052 -9.003 -0.541 1.00 0.30 H new ATOM 246 N GLU C 19 -2.413 -7.184 -2.006 1.00 0.44 N ATOM 247 CA GLU C 19 -2.760 -5.966 -2.719 1.00 0.55 C ATOM 248 C GLU C 19 -2.140 -4.743 -2.050 1.00 0.42 C ATOM 249 O GLU C 19 -2.004 -4.691 -0.827 1.00 0.45 O ATOM 250 CB GLU C 19 -4.280 -5.848 -2.785 1.00 0.83 C ATOM 251 CG GLU C 19 -4.926 -7.059 -3.439 1.00 1.15 C ATOM 252 CD GLU C 19 -6.431 -7.094 -3.290 1.00 1.59 C ATOM 253 OE1 GLU C 19 -6.915 -7.455 -2.196 1.00 2.16 O ATOM 254 OE2 GLU C 19 -7.136 -6.801 -4.278 1.00 1.93 O ATOM 0 H GLU C 19 -3.027 -7.399 -1.220 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.359 -6.013 -3.731 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.677 -5.728 -1.777 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.548 -4.951 -3.342 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.673 -7.067 -4.499 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.505 -7.965 -3.004 1.00 1.15 H new ATOM 261 N LEU C 20 -1.740 -3.777 -2.867 1.00 0.40 N ATOM 262 CA LEU C 20 -1.124 -2.551 -2.377 1.00 0.34 C ATOM 263 C LEU C 20 -2.061 -1.374 -2.646 1.00 0.31 C ATOM 264 O LEU C 20 -2.507 -1.172 -3.779 1.00 0.38 O ATOM 265 CB LEU C 20 0.232 -2.344 -3.074 1.00 0.40 C ATOM 266 CG LEU C 20 1.223 -1.400 -2.375 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.615 -1.575 -2.961 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.799 0.055 -2.513 1.00 0.59 C ATOM 0 H LEU C 20 -1.833 -3.821 -3.882 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.952 -2.621 -1.303 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.710 -3.317 -3.188 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.045 -1.961 -4.077 1.00 0.40 H new ATOM 0 HG LEU C 20 1.232 -1.658 -1.316 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.309 -0.901 -2.458 1.00 0.55 H new ATOM 0 HD12 LEU C 20 2.943 -2.605 -2.819 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.593 -1.344 -4.026 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.522 0.694 -2.007 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.754 0.322 -3.569 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.184 0.192 -2.062 1.00 0.59 H new ATOM 280 N PHE C 21 -2.358 -0.599 -1.610 1.00 0.31 N ATOM 281 CA PHE C 21 -3.342 0.475 -1.723 1.00 0.32 C ATOM 282 C PHE C 21 -2.698 1.851 -1.548 1.00 0.29 C ATOM 283 O PHE C 21 -3.120 2.636 -0.699 1.00 0.35 O ATOM 284 CB PHE C 21 -4.447 0.275 -0.676 1.00 0.41 C ATOM 285 CG PHE C 21 -5.070 -1.093 -0.719 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.650 -1.568 -1.886 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.066 -1.908 0.403 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.215 -2.828 -1.930 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.629 -3.168 0.360 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.204 -3.628 -0.805 1.00 0.75 C ATOM 0 H PHE C 21 -1.935 -0.692 -0.686 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.772 0.436 -2.724 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.031 0.446 0.317 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.223 1.025 -0.830 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -5.660 -0.947 -2.769 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.618 -1.554 1.320 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.665 -3.187 -2.844 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.619 -3.794 1.240 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.645 -4.613 -0.838 1.00 0.75 H new ATOM 300 N CYS C 22 -1.688 2.149 -2.362 1.00 0.23 N ATOM 301 CA CYS C 22 -0.986 3.430 -2.272 1.00 0.23 C ATOM 302 C CYS C 22 -0.285 3.786 -3.578 1.00 0.20 C ATOM 303 O CYS C 22 -0.077 2.929 -4.434 1.00 0.25 O ATOM 304 CB CYS C 22 0.035 3.395 -1.134 1.00 0.33 C ATOM 305 SG CYS C 22 -0.620 3.974 0.460 1.00 0.77 S ATOM 0 H CYS C 22 -1.337 1.525 -3.089 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.734 4.197 -2.071 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.399 2.374 -1.017 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.892 4.010 -1.409 1.00 0.33 H new ATOM 310 N CYS C 23 0.058 5.068 -3.719 1.00 0.20 N ATOM 311 CA CYS C 23 0.820 5.552 -4.867 1.00 0.21 C ATOM 312 C CYS C 23 2.303 5.302 -4.629 1.00 0.22 C ATOM 313 O CYS C 23 2.678 4.882 -3.538 1.00 0.24 O ATOM 314 CB CYS C 23 0.588 7.054 -5.066 1.00 0.22 C ATOM 315 SG CYS C 23 -1.123 7.577 -4.859 1.00 0.24 S ATOM 0 H CYS C 23 -0.184 5.794 -3.044 1.00 0.20 H new ATOM 0 HA CYS C 23 0.490 5.020 -5.759 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.211 7.602 -4.359 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.921 7.331 -6.066 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.560 7.183 -3.700 1.00 0.24 H new ATOM 320 N ASP C 24 3.143 5.581 -5.618 1.00 0.25 N ATOM 321 CA ASP C 24 4.587 5.386 -5.475 1.00 0.29 C ATOM 322 C ASP C 24 5.124 6.162 -4.278 1.00 0.26 C ATOM 323 O ASP C 24 5.824 5.608 -3.428 1.00 0.28 O ATOM 324 CB ASP C 24 5.317 5.828 -6.746 1.00 0.37 C ATOM 325 CG ASP C 24 4.955 4.982 -7.947 1.00 1.26 C ATOM 326 OD1 ASP C 24 3.920 5.261 -8.591 1.00 2.23 O ATOM 327 OD2 ASP C 24 5.710 4.035 -8.258 1.00 1.26 O ATOM 0 H ASP C 24 2.854 5.942 -6.527 1.00 0.25 H new ATOM 0 HA ASP C 24 4.766 4.323 -5.312 1.00 0.29 H new ATOM 0 HB2 ASP C 24 5.077 6.871 -6.955 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.393 5.775 -6.580 1.00 0.37 H new ATOM 332 N THR C 25 4.763 7.436 -4.203 1.00 0.25 N ATOM 333 CA THR C 25 5.187 8.294 -3.106 1.00 0.26 C ATOM 334 C THR C 25 4.639 7.783 -1.773 1.00 0.20 C ATOM 335 O THR C 25 5.377 7.614 -0.804 1.00 0.23 O ATOM 336 CB THR C 25 4.704 9.739 -3.333 1.00 0.32 C ATOM 337 OG1 THR C 25 5.020 10.156 -4.668 1.00 0.75 O ATOM 338 CG2 THR C 25 5.343 10.693 -2.336 1.00 0.74 C ATOM 0 H THR C 25 4.174 7.900 -4.894 1.00 0.25 H new ATOM 0 HA THR C 25 6.276 8.278 -3.073 1.00 0.26 H new ATOM 0 HB THR C 25 3.624 9.762 -3.188 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.709 11.075 -4.806 1.00 0.75 H new ATOM 0 HG21 THR C 25 4.984 11.706 -2.520 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.077 10.392 -1.323 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.427 10.666 -2.450 1.00 0.74 H new ATOM 346 N CYS C 26 3.342 7.515 -1.753 1.00 0.16 N ATOM 347 CA CYS C 26 2.651 7.099 -0.539 1.00 0.16 C ATOM 348 C CYS C 26 3.151 5.735 -0.046 1.00 0.16 C ATOM 349 O CYS C 26 3.263 5.500 1.155 1.00 0.21 O ATOM 350 CB CYS C 26 1.146 7.072 -0.820 1.00 0.17 C ATOM 351 SG CYS C 26 0.554 8.596 -1.596 1.00 0.20 S ATOM 0 H CYS C 26 2.740 7.579 -2.574 1.00 0.16 H new ATOM 0 HA CYS C 26 2.861 7.812 0.258 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.916 6.226 -1.468 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.609 6.912 0.115 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.011 8.313 -2.732 1.00 0.20 H new ATOM 356 N SER C 27 3.476 4.858 -0.984 1.00 0.16 N ATOM 357 CA SER C 27 3.945 3.518 -0.658 1.00 0.21 C ATOM 358 C SER C 27 5.346 3.559 -0.047 1.00 0.22 C ATOM 359 O SER C 27 5.696 2.720 0.772 1.00 0.29 O ATOM 360 CB SER C 27 3.945 2.646 -1.917 1.00 0.26 C ATOM 361 OG SER C 27 4.249 1.295 -1.613 1.00 1.03 O ATOM 0 H SER C 27 3.423 5.052 -1.984 1.00 0.16 H new ATOM 0 HA SER C 27 3.267 3.088 0.079 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.969 2.701 -2.399 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.674 3.033 -2.629 1.00 0.26 H new ATOM 0 HG SER C 27 4.700 0.881 -2.378 1.00 1.03 H new ATOM 367 N ARG C 28 6.145 4.541 -0.447 1.00 0.20 N ATOM 368 CA ARG C 28 7.511 4.662 0.052 1.00 0.25 C ATOM 369 C ARG C 28 7.545 5.095 1.511 1.00 0.23 C ATOM 370 O ARG C 28 8.478 4.762 2.245 1.00 0.31 O ATOM 371 CB ARG C 28 8.297 5.663 -0.791 1.00 0.33 C ATOM 372 CG ARG C 28 8.743 5.116 -2.134 1.00 0.42 C ATOM 373 CD ARG C 28 9.453 6.177 -2.957 1.00 0.57 C ATOM 374 NE ARG C 28 10.618 6.733 -2.262 1.00 1.30 N ATOM 375 CZ ARG C 28 11.861 6.735 -2.756 1.00 1.57 C ATOM 376 NH1 ARG C 28 12.127 6.131 -3.911 1.00 1.41 N ATOM 377 NH2 ARG C 28 12.841 7.330 -2.083 1.00 2.57 N ATOM 0 H ARG C 28 5.872 5.263 -1.113 1.00 0.20 H new ATOM 0 HA ARG C 28 7.970 3.676 -0.022 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.682 6.547 -0.956 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.175 5.985 -0.231 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.409 4.267 -1.980 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.877 4.746 -2.683 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.771 5.745 -3.906 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.754 6.980 -3.190 1.00 0.57 H new ATOM 0 HE ARG C 28 10.471 7.146 -1.341 1.00 1.30 H new ATOM 0 HH11 ARG C 28 11.381 5.663 -4.425 1.00 1.41 H new ATOM 0 HH12 ARG C 28 13.077 6.136 -4.282 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.645 7.784 -1.191 1.00 2.57 H new ATOM 0 HH22 ARG C 28 13.789 7.332 -2.459 1.00 2.57 H new ATOM 391 N VAL C 29 6.534 5.836 1.925 1.00 0.20 N ATOM 392 CA VAL C 29 6.526 6.415 3.259 1.00 0.25 C ATOM 393 C VAL C 29 5.660 5.631 4.246 1.00 0.22 C ATOM 394 O VAL C 29 6.040 5.472 5.406 1.00 0.31 O ATOM 395 CB VAL C 29 6.090 7.895 3.230 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.167 8.746 2.579 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.773 8.064 2.493 1.00 0.89 C ATOM 0 H VAL C 29 5.711 6.051 1.362 1.00 0.20 H new ATOM 0 HA VAL C 29 7.555 6.356 3.614 1.00 0.25 H new ATOM 0 HB VAL C 29 5.947 8.226 4.259 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.848 9.788 2.564 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.093 8.658 3.147 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.334 8.403 1.558 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.491 9.117 2.489 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.883 7.714 1.467 1.00 0.89 H new ATOM 0 HG23 VAL C 29 3.999 7.483 2.994 1.00 0.89 H new ATOM 407 N PHE C 30 4.509 5.135 3.804 1.00 0.15 N ATOM 408 CA PHE C 30 3.601 4.430 4.708 1.00 0.17 C ATOM 409 C PHE C 30 3.262 3.042 4.170 1.00 0.17 C ATOM 410 O PHE C 30 2.114 2.607 4.241 1.00 0.25 O ATOM 411 CB PHE C 30 2.301 5.223 4.916 1.00 0.20 C ATOM 412 CG PHE C 30 2.491 6.672 5.294 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.286 7.017 6.380 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.892 7.686 4.562 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.472 8.343 6.726 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.078 9.013 4.906 1.00 0.54 C ATOM 417 CZ PHE C 30 2.816 9.345 5.993 1.00 0.62 C ATOM 0 H PHE C 30 4.184 5.205 2.840 1.00 0.15 H new ATOM 0 HA PHE C 30 4.113 4.328 5.665 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.714 5.176 3.999 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.715 4.734 5.694 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.764 6.241 6.960 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.273 7.437 3.713 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.116 8.605 7.552 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.632 9.790 4.304 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.899 10.379 6.295 1.00 0.62 H new ATOM 427 N HIS C 31 4.276 2.348 3.661 1.00 0.17 N ATOM 428 CA HIS C 31 4.092 1.060 2.992 1.00 0.20 C ATOM 429 C HIS C 31 3.265 0.082 3.824 1.00 0.22 C ATOM 430 O HIS C 31 2.362 -0.556 3.300 1.00 0.25 O ATOM 431 CB HIS C 31 5.451 0.438 2.669 1.00 0.26 C ATOM 432 CG HIS C 31 5.394 -0.701 1.689 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.872 -0.600 0.417 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.840 -1.978 1.806 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.013 -1.792 -0.183 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.599 -2.666 0.616 1.00 0.37 N ATOM 0 H HIS C 31 5.246 2.660 3.699 1.00 0.17 H new ATOM 0 HA HIS C 31 3.541 1.254 2.072 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.106 1.212 2.270 1.00 0.26 H new ATOM 0 HB3 HIS C 31 5.904 0.083 3.595 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.453 0.233 0.005 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.309 -2.397 2.684 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.689 -2.009 -1.190 1.00 0.38 H new ATOM 444 N GLU C 32 3.544 -0.007 5.120 1.00 0.27 N ATOM 445 CA GLU C 32 2.887 -1.005 5.961 1.00 0.33 C ATOM 446 C GLU C 32 1.396 -0.719 6.050 1.00 0.35 C ATOM 447 O GLU C 32 0.567 -1.610 5.868 1.00 0.41 O ATOM 448 CB GLU C 32 3.475 -1.043 7.377 1.00 0.42 C ATOM 449 CG GLU C 32 4.968 -1.325 7.441 1.00 0.90 C ATOM 450 CD GLU C 32 5.803 -0.094 7.171 1.00 1.72 C ATOM 451 OE1 GLU C 32 5.642 0.905 7.899 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.620 -0.112 6.228 1.00 2.56 O ATOM 0 H GLU C 32 4.211 0.591 5.608 1.00 0.27 H new ATOM 0 HA GLU C 32 3.056 -1.976 5.495 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.279 -0.087 7.862 1.00 0.42 H new ATOM 0 HB3 GLU C 32 2.951 -1.806 7.953 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.218 -1.720 8.426 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.220 -2.097 6.714 1.00 0.90 H new ATOM 459 N ASP C 33 1.067 0.539 6.304 1.00 0.35 N ATOM 460 CA ASP C 33 -0.321 0.963 6.441 1.00 0.39 C ATOM 461 C ASP C 33 -1.040 0.869 5.103 1.00 0.38 C ATOM 462 O ASP C 33 -2.259 0.709 5.045 1.00 0.44 O ATOM 463 CB ASP C 33 -0.398 2.395 6.974 1.00 0.42 C ATOM 464 CG ASP C 33 0.069 2.520 8.411 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.746 2.293 9.331 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.259 2.835 8.631 1.00 1.33 O ATOM 0 H ASP C 33 1.747 1.290 6.420 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.810 0.298 7.153 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.209 3.044 6.343 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -1.426 2.749 6.900 1.00 0.42 H new ATOM 471 N CYS C 34 -0.265 0.949 4.031 1.00 0.32 N ATOM 472 CA CYS C 34 -0.794 0.869 2.676 1.00 0.34 C ATOM 473 C CYS C 34 -1.249 -0.552 2.334 1.00 0.45 C ATOM 474 O CYS C 34 -1.817 -0.792 1.267 1.00 0.71 O ATOM 475 CB CYS C 34 0.265 1.349 1.682 1.00 0.37 C ATOM 476 SG CYS C 34 0.633 3.131 1.805 1.00 1.35 S ATOM 0 H CYS C 34 0.747 1.071 4.075 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.669 1.515 2.610 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.184 0.785 1.844 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.072 1.126 0.670 1.00 0.37 H new ATOM 481 N HIS C 35 -0.990 -1.492 3.237 1.00 0.36 N ATOM 482 CA HIS C 35 -1.448 -2.869 3.070 1.00 0.44 C ATOM 483 C HIS C 35 -2.442 -3.236 4.163 1.00 0.54 C ATOM 484 O HIS C 35 -2.769 -4.409 4.351 1.00 0.71 O ATOM 485 CB HIS C 35 -0.273 -3.849 3.117 1.00 0.37 C ATOM 486 CG HIS C 35 0.687 -3.707 1.981 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.619 -4.436 0.814 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.758 -2.892 1.851 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.641 -4.054 0.036 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.362 -3.112 0.623 1.00 0.39 N ATOM 0 H HIS C 35 -0.464 -1.326 4.095 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.931 -2.938 2.096 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.266 -3.708 4.054 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.663 -4.867 3.124 1.00 0.37 H new ATOM 0 HD1 HIS C 35 -0.083 -5.140 0.584 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.092 -2.179 2.590 1.00 0.39 H new ATOM 0 HE1 HIS C 35 1.849 -4.462 -0.942 1.00 0.38 H new ATOM 691 N CYS C 48 -5.552 4.257 -3.282 1.00 0.39 N ATOM 692 CA CYS C 48 -4.677 4.789 -2.253 1.00 0.28 C ATOM 693 C CYS C 48 -5.500 5.403 -1.134 1.00 0.25 C ATOM 694 O CYS C 48 -6.011 6.518 -1.265 1.00 0.27 O ATOM 695 CB CYS C 48 -3.727 5.829 -2.839 1.00 0.24 C ATOM 696 SG CYS C 48 -2.613 6.586 -1.627 1.00 0.19 S ATOM 0 HA CYS C 48 -4.083 3.970 -1.848 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.130 5.359 -3.621 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.315 6.614 -3.315 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.538 7.865 -1.846 1.00 0.19 H new ATOM 701 N ILE C 49 -5.613 4.671 -0.035 1.00 0.27 N ATOM 702 CA ILE C 49 -6.420 5.098 1.103 1.00 0.34 C ATOM 703 C ILE C 49 -5.970 6.450 1.646 1.00 0.35 C ATOM 704 O ILE C 49 -6.788 7.239 2.109 1.00 0.46 O ATOM 705 CB ILE C 49 -6.403 4.054 2.242 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.963 3.648 2.595 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.235 2.838 1.853 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.870 2.617 3.701 1.00 0.47 C ATOM 0 H ILE C 49 -5.152 3.770 0.095 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.440 5.195 0.731 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.845 4.504 3.131 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.478 3.254 1.702 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.408 4.537 2.893 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.215 2.109 2.663 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.264 3.146 1.666 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.822 2.388 0.950 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.823 2.382 3.892 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.325 3.015 4.608 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.396 1.711 3.399 1.00 0.47 H new ATOM 720 N PHE C 50 -4.679 6.733 1.561 1.00 0.30 N ATOM 721 CA PHE C 50 -4.158 7.999 2.062 1.00 0.37 C ATOM 722 C PHE C 50 -4.584 9.165 1.176 1.00 0.40 C ATOM 723 O PHE C 50 -4.915 10.234 1.676 1.00 0.57 O ATOM 724 CB PHE C 50 -2.634 7.949 2.195 1.00 0.39 C ATOM 725 CG PHE C 50 -2.184 7.169 3.399 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.993 7.794 4.622 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.935 5.806 3.300 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.564 7.077 5.721 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.509 5.086 4.398 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.383 5.735 5.640 1.00 0.89 C ATOM 0 H PHE C 50 -3.979 6.112 1.155 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.583 8.161 3.053 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.209 7.501 1.297 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.245 8.965 2.259 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.182 8.853 4.716 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -2.076 5.304 2.354 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.371 7.588 6.652 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.275 4.036 4.305 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.143 5.166 6.526 1.00 0.89 H new ATOM 740 N CYS C 51 -4.582 8.960 -0.133 1.00 0.27 N ATOM 741 CA CYS C 51 -5.014 10.004 -1.056 1.00 0.31 C ATOM 742 C CYS C 51 -6.535 10.135 -1.087 1.00 0.46 C ATOM 743 O CYS C 51 -7.065 11.218 -1.338 1.00 0.57 O ATOM 744 CB CYS C 51 -4.464 9.753 -2.460 1.00 0.24 C ATOM 745 SG CYS C 51 -2.717 10.173 -2.630 1.00 0.29 S ATOM 0 H CYS C 51 -4.290 8.090 -0.578 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.609 10.948 -0.692 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.604 8.703 -2.715 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.042 10.335 -3.178 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.137 9.309 -3.409 1.00 0.29 H new