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 61:sc= 1.43 USER MOD Set 1.2: C 25 THR OG1 : rot 180:sc= 0.0154 USER MOD Set 1.3: C 26 CYS SG : rot 126:sc= 0.384 USER MOD Set 1.4: C 48 CYS SG : rot -138:sc= -0.13 USER MOD Set 1.5: C 51 CYS SG : rot 144:sc= 0.706 USER MOD Set 2.1: C 11 CYS SG : rot -133:sc= -0.515 USER MOD Set 2.2: C 14 CYS SG : rot 46:sc= 1.3 USER MOD Set 2.3: C 27 SER OG : rot -152:sc= -1.3 USER MOD Set 2.4: C 31 HIS :FLIP no HD1:sc= -2.45! F(o=-4.5,f=-3.8!) USER MOD Set 2.5: C 35 HIS :FLIP no HE2:sc= -0.857! C(o=-4.5!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 7.805 -6.472 4.415 1.00 0.58 N ATOM 146 CA CYS C 11 6.399 -6.588 4.076 1.00 0.44 C ATOM 147 C CYS C 11 6.063 -8.007 3.620 1.00 0.37 C ATOM 148 O CYS C 11 6.254 -8.371 2.457 1.00 0.37 O ATOM 149 CB CYS C 11 6.053 -5.585 2.987 1.00 0.42 C ATOM 150 SG CYS C 11 4.294 -5.489 2.595 1.00 0.31 S ATOM 0 HA CYS C 11 5.806 -6.373 4.965 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.399 -4.598 3.295 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.601 -5.846 2.082 1.00 0.42 H new ATOM 0 HG CYS C 11 4.135 -5.509 1.305 1.00 0.31 H new ATOM 155 N GLU C 12 5.566 -8.798 4.558 1.00 0.38 N ATOM 156 CA GLU C 12 5.196 -10.184 4.309 1.00 0.38 C ATOM 157 C GLU C 12 4.123 -10.290 3.229 1.00 0.32 C ATOM 158 O GLU C 12 4.210 -11.117 2.327 1.00 0.36 O ATOM 159 CB GLU C 12 4.678 -10.801 5.605 1.00 0.46 C ATOM 160 CG GLU C 12 4.294 -12.262 5.484 1.00 1.30 C ATOM 161 CD GLU C 12 3.511 -12.748 6.680 1.00 1.87 C ATOM 162 OE1 GLU C 12 4.115 -12.977 7.745 1.00 2.11 O ATOM 163 OE2 GLU C 12 2.276 -12.889 6.566 1.00 2.70 O ATOM 0 H GLU C 12 5.407 -8.496 5.519 1.00 0.38 H new ATOM 0 HA GLU C 12 6.079 -10.719 3.959 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.444 -10.700 6.374 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.810 -10.235 5.943 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.701 -12.406 4.581 1.00 1.30 H new ATOM 0 HG3 GLU C 12 5.195 -12.865 5.373 1.00 1.30 H new ATOM 170 N VAL C 13 3.124 -9.428 3.323 1.00 0.28 N ATOM 171 CA VAL C 13 1.970 -9.482 2.438 1.00 0.28 C ATOM 172 C VAL C 13 2.355 -9.256 0.971 1.00 0.22 C ATOM 173 O VAL C 13 1.742 -9.827 0.069 1.00 0.22 O ATOM 174 CB VAL C 13 0.888 -8.473 2.890 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.475 -7.088 3.039 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.286 -8.446 1.928 1.00 0.90 C ATOM 0 H VAL C 13 3.089 -8.675 4.010 1.00 0.28 H new ATOM 0 HA VAL C 13 1.556 -10.488 2.506 1.00 0.28 H new ATOM 0 HB VAL C 13 0.519 -8.804 3.861 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.696 -6.395 3.358 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.270 -7.108 3.784 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.883 -6.761 2.083 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.026 -7.726 2.277 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.062 -8.156 0.937 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.738 -9.436 1.878 1.00 0.90 H new ATOM 186 N CYS C 14 3.387 -8.454 0.727 1.00 0.22 N ATOM 187 CA CYS C 14 3.868 -8.245 -0.635 1.00 0.23 C ATOM 188 C CYS C 14 4.476 -9.523 -1.206 1.00 0.21 C ATOM 189 O CYS C 14 4.463 -9.739 -2.417 1.00 0.27 O ATOM 190 CB CYS C 14 4.873 -7.099 -0.701 1.00 0.31 C ATOM 191 SG CYS C 14 4.130 -5.505 -1.127 1.00 0.42 S ATOM 0 H CYS C 14 3.901 -7.944 1.445 1.00 0.22 H new ATOM 0 HA CYS C 14 3.007 -7.973 -1.246 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.374 -7.011 0.263 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.639 -7.341 -1.437 1.00 0.31 H new ATOM 0 HG CYS C 14 3.050 -5.329 -0.426 1.00 0.42 H new ATOM 196 N ARG C 15 4.995 -10.376 -0.328 1.00 0.21 N ATOM 197 CA ARG C 15 5.527 -11.668 -0.750 1.00 0.27 C ATOM 198 C ARG C 15 4.408 -12.523 -1.322 1.00 0.27 C ATOM 199 O ARG C 15 4.594 -13.264 -2.286 1.00 0.36 O ATOM 200 CB ARG C 15 6.154 -12.420 0.420 1.00 0.36 C ATOM 201 CG ARG C 15 7.302 -11.705 1.110 1.00 1.07 C ATOM 202 CD ARG C 15 7.860 -12.573 2.224 1.00 1.04 C ATOM 203 NE ARG C 15 8.896 -11.905 3.013 1.00 1.79 N ATOM 204 CZ ARG C 15 9.766 -12.560 3.782 1.00 2.20 C ATOM 205 NH1 ARG C 15 9.736 -13.887 3.844 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.664 -11.891 4.494 1.00 3.06 N ATOM 0 H ARG C 15 5.059 -10.198 0.674 1.00 0.21 H new ATOM 0 HA ARG C 15 6.292 -11.479 -1.504 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.378 -12.623 1.158 1.00 0.36 H new ATOM 0 HB3 ARG C 15 6.512 -13.385 0.061 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.086 -11.477 0.388 1.00 1.07 H new ATOM 0 HG3 ARG C 15 6.957 -10.754 1.517 1.00 1.07 H new ATOM 0 HD2 ARG C 15 7.046 -12.872 2.884 1.00 1.04 H new ATOM 0 HD3 ARG C 15 8.273 -13.485 1.793 1.00 1.04 H new ATOM 0 HE ARG C 15 8.955 -10.888 2.972 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.046 -14.407 3.302 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.403 -14.385 4.433 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.690 -10.872 4.454 1.00 3.06 H new ATOM 0 HH22 ARG C 15 11.328 -12.396 5.081 1.00 3.06 H new ATOM 220 N ASP C 16 3.237 -12.404 -0.713 1.00 0.25 N ATOM 221 CA ASP C 16 2.060 -13.147 -1.141 1.00 0.35 C ATOM 222 C ASP C 16 1.374 -12.456 -2.311 1.00 0.40 C ATOM 223 O ASP C 16 0.333 -12.907 -2.791 1.00 0.55 O ATOM 224 CB ASP C 16 1.076 -13.295 0.019 1.00 0.39 C ATOM 225 CG ASP C 16 1.630 -14.139 1.147 1.00 1.04 C ATOM 226 OD1 ASP C 16 1.759 -15.369 0.965 1.00 0.99 O ATOM 227 OD2 ASP C 16 1.931 -13.584 2.225 1.00 1.87 O ATOM 0 H ASP C 16 3.076 -11.793 0.088 1.00 0.25 H new ATOM 0 HA ASP C 16 2.386 -14.135 -1.465 1.00 0.35 H new ATOM 0 HB2 ASP C 16 0.819 -12.307 0.401 1.00 0.39 H new ATOM 0 HB3 ASP C 16 0.153 -13.745 -0.347 1.00 0.39 H new ATOM 232 N GLY C 17 1.963 -11.362 -2.767 1.00 0.33 N ATOM 233 CA GLY C 17 1.406 -10.623 -3.880 1.00 0.42 C ATOM 234 C GLY C 17 0.167 -9.848 -3.488 1.00 0.37 C ATOM 235 O GLY C 17 -0.710 -9.607 -4.317 1.00 0.46 O ATOM 0 H GLY C 17 2.823 -10.970 -2.383 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.156 -9.934 -4.268 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.160 -11.314 -4.686 1.00 0.42 H new ATOM 239 N GLY C 18 0.089 -9.476 -2.217 1.00 0.27 N ATOM 240 CA GLY C 18 -1.035 -8.703 -1.732 1.00 0.30 C ATOM 241 C GLY C 18 -1.156 -7.356 -2.415 1.00 0.33 C ATOM 242 O GLY C 18 -0.149 -6.736 -2.763 1.00 0.41 O ATOM 0 H GLY C 18 0.790 -9.698 -1.510 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.954 -9.268 -1.887 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.931 -8.553 -0.657 1.00 0.30 H new ATOM 246 N GLU C 19 -2.390 -6.911 -2.604 1.00 0.44 N ATOM 247 CA GLU C 19 -2.665 -5.639 -3.260 1.00 0.55 C ATOM 248 C GLU C 19 -2.077 -4.471 -2.477 1.00 0.42 C ATOM 249 O GLU C 19 -2.055 -4.477 -1.245 1.00 0.45 O ATOM 250 CB GLU C 19 -4.173 -5.437 -3.437 1.00 0.83 C ATOM 251 CG GLU C 19 -4.752 -6.080 -4.689 1.00 1.15 C ATOM 252 CD GLU C 19 -4.492 -7.569 -4.771 1.00 1.59 C ATOM 253 OE1 GLU C 19 -5.136 -8.334 -4.028 1.00 2.16 O ATOM 254 OE2 GLU C 19 -3.645 -7.983 -5.589 1.00 1.93 O ATOM 0 H GLU C 19 -3.225 -7.417 -2.309 1.00 0.44 H new ATOM 0 HA GLU C 19 -2.191 -5.668 -4.241 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.686 -5.842 -2.565 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.383 -4.368 -3.462 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -5.827 -5.904 -4.716 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.328 -5.595 -5.568 1.00 1.15 H new ATOM 261 N LEU C 20 -1.593 -3.482 -3.208 1.00 0.40 N ATOM 262 CA LEU C 20 -1.022 -2.287 -2.614 1.00 0.34 C ATOM 263 C LEU C 20 -1.907 -1.095 -2.972 1.00 0.31 C ATOM 264 O LEU C 20 -2.076 -0.781 -4.145 1.00 0.38 O ATOM 265 CB LEU C 20 0.399 -2.099 -3.156 1.00 0.40 C ATOM 266 CG LEU C 20 1.351 -1.253 -2.303 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.779 -1.435 -2.792 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.978 0.222 -2.349 1.00 0.59 C ATOM 0 H LEU C 20 -1.585 -3.485 -4.228 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.972 -2.374 -1.529 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.846 -3.084 -3.290 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.330 -1.643 -4.144 1.00 0.40 H new ATOM 0 HG LEU C 20 1.268 -1.591 -1.270 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.452 -0.832 -2.183 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.060 -2.485 -2.712 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.850 -1.119 -3.833 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.673 0.793 -1.733 1.00 0.59 H new ATOM 0 HD22 LEU C 20 1.028 0.578 -3.378 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.035 0.353 -1.969 1.00 0.59 H new ATOM 280 N PHE C 21 -2.457 -0.428 -1.970 1.00 0.31 N ATOM 281 CA PHE C 21 -3.457 0.611 -2.212 1.00 0.32 C ATOM 282 C PHE C 21 -2.874 2.001 -1.987 1.00 0.29 C ATOM 283 O PHE C 21 -3.426 2.800 -1.227 1.00 0.35 O ATOM 284 CB PHE C 21 -4.666 0.405 -1.289 1.00 0.41 C ATOM 285 CG PHE C 21 -5.202 -0.999 -1.294 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.880 -1.497 -2.396 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.019 -1.826 -0.193 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.366 -2.790 -2.400 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.503 -3.119 -0.194 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.178 -3.601 -1.296 1.00 0.75 C ATOM 0 H PHE C 21 -2.233 -0.582 -0.987 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.774 0.534 -3.252 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.383 0.672 -0.271 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.461 1.088 -1.589 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.030 -0.867 -3.261 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.492 -1.453 0.673 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -6.892 -3.167 -3.264 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.353 -3.753 0.668 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.560 -4.611 -1.297 1.00 0.75 H new ATOM 300 N CYS C 22 -1.767 2.295 -2.655 1.00 0.23 N ATOM 301 CA CYS C 22 -1.078 3.566 -2.462 1.00 0.23 C ATOM 302 C CYS C 22 -0.363 4.010 -3.732 1.00 0.20 C ATOM 303 O CYS C 22 0.061 3.180 -4.539 1.00 0.25 O ATOM 304 CB CYS C 22 -0.054 3.440 -1.328 1.00 0.33 C ATOM 305 SG CYS C 22 -0.778 3.194 0.320 1.00 0.77 S ATOM 0 H CYS C 22 -1.327 1.674 -3.334 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.829 4.314 -2.207 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.610 2.604 -1.547 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.561 4.340 -1.310 1.00 0.33 H new ATOM 310 N CYS C 23 -0.243 5.328 -3.903 1.00 0.20 N ATOM 311 CA CYS C 23 0.609 5.893 -4.945 1.00 0.21 C ATOM 312 C CYS C 23 2.057 5.512 -4.641 1.00 0.22 C ATOM 313 O CYS C 23 2.358 5.185 -3.495 1.00 0.24 O ATOM 314 CB CYS C 23 0.480 7.425 -4.978 1.00 0.22 C ATOM 315 SG CYS C 23 -1.201 8.048 -4.728 1.00 0.24 S ATOM 0 H CYS C 23 -0.726 6.022 -3.332 1.00 0.20 H new ATOM 0 HA CYS C 23 0.304 5.501 -5.915 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.127 7.847 -4.209 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.848 7.786 -5.938 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.633 7.675 -3.560 1.00 0.24 H new ATOM 320 N ASP C 24 2.942 5.552 -5.632 1.00 0.25 N ATOM 321 CA ASP C 24 4.337 5.139 -5.424 1.00 0.29 C ATOM 322 C ASP C 24 4.954 5.871 -4.235 1.00 0.26 C ATOM 323 O ASP C 24 5.532 5.250 -3.341 1.00 0.28 O ATOM 324 CB ASP C 24 5.176 5.396 -6.677 1.00 0.37 C ATOM 325 CG ASP C 24 6.627 4.999 -6.484 1.00 1.26 C ATOM 326 OD1 ASP C 24 6.941 3.792 -6.592 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.460 5.894 -6.220 1.00 2.23 O ATOM 0 H ASP C 24 2.727 5.862 -6.580 1.00 0.25 H new ATOM 0 HA ASP C 24 4.333 4.069 -5.215 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.756 4.838 -7.514 1.00 0.37 H new ATOM 0 HB3 ASP C 24 5.122 6.453 -6.939 1.00 0.37 H new ATOM 332 N THR C 25 4.787 7.186 -4.220 1.00 0.25 N ATOM 333 CA THR C 25 5.296 8.024 -3.146 1.00 0.26 C ATOM 334 C THR C 25 4.696 7.622 -1.800 1.00 0.20 C ATOM 335 O THR C 25 5.412 7.407 -0.823 1.00 0.23 O ATOM 336 CB THR C 25 4.973 9.500 -3.431 1.00 0.32 C ATOM 337 OG1 THR C 25 3.622 9.610 -3.902 1.00 0.75 O ATOM 338 CG2 THR C 25 5.924 10.074 -4.469 1.00 0.74 C ATOM 0 H THR C 25 4.296 7.700 -4.951 1.00 0.25 H new ATOM 0 HA THR C 25 6.376 7.887 -3.098 1.00 0.26 H new ATOM 0 HB THR C 25 5.091 10.066 -2.507 1.00 0.32 H new ATOM 0 HG1 THR C 25 3.414 10.551 -4.082 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.674 11.119 -4.653 1.00 0.74 H new ATOM 0 HG22 THR C 25 6.948 10.005 -4.102 1.00 0.74 H new ATOM 0 HG23 THR C 25 5.832 9.510 -5.397 1.00 0.74 H new ATOM 346 N CYS C 26 3.377 7.494 -1.773 1.00 0.16 N ATOM 347 CA CYS C 26 2.657 7.123 -0.560 1.00 0.16 C ATOM 348 C CYS C 26 3.073 5.728 -0.083 1.00 0.16 C ATOM 349 O CYS C 26 3.170 5.470 1.116 1.00 0.21 O ATOM 350 CB CYS C 26 1.149 7.170 -0.824 1.00 0.17 C ATOM 351 SG CYS C 26 0.579 8.754 -1.475 1.00 0.20 S ATOM 0 H CYS C 26 2.778 7.643 -2.585 1.00 0.16 H new ATOM 0 HA CYS C 26 2.906 7.834 0.227 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.887 6.381 -1.529 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.619 6.956 0.104 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.078 8.558 -2.580 1.00 0.20 H new ATOM 356 N SER C 27 3.338 4.849 -1.039 1.00 0.16 N ATOM 357 CA SER C 27 3.739 3.479 -0.755 1.00 0.21 C ATOM 358 C SER C 27 5.118 3.438 -0.106 1.00 0.22 C ATOM 359 O SER C 27 5.366 2.648 0.790 1.00 0.29 O ATOM 360 CB SER C 27 3.752 2.666 -2.052 1.00 0.26 C ATOM 361 OG SER C 27 4.134 1.321 -1.822 1.00 1.03 O ATOM 0 H SER C 27 3.281 5.066 -2.034 1.00 0.16 H new ATOM 0 HA SER C 27 3.020 3.047 -0.059 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.762 2.691 -2.507 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.441 3.124 -2.762 1.00 0.26 H new ATOM 0 HG SER C 27 4.557 0.958 -2.628 1.00 1.03 H new ATOM 367 N ARG C 28 6.007 4.304 -0.558 1.00 0.20 N ATOM 368 CA ARG C 28 7.379 4.310 -0.071 1.00 0.25 C ATOM 369 C ARG C 28 7.460 4.833 1.359 1.00 0.23 C ATOM 370 O ARG C 28 8.327 4.427 2.132 1.00 0.31 O ATOM 371 CB ARG C 28 8.247 5.152 -1.000 1.00 0.33 C ATOM 372 CG ARG C 28 8.491 4.490 -2.348 1.00 0.42 C ATOM 373 CD ARG C 28 8.978 5.483 -3.385 1.00 0.57 C ATOM 374 NE ARG C 28 10.243 6.113 -3.012 1.00 1.30 N ATOM 375 CZ ARG C 28 10.718 7.210 -3.598 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.043 7.773 -4.593 1.00 1.41 N ATOM 377 NH2 ARG C 28 11.870 7.735 -3.199 1.00 2.57 N ATOM 0 H ARG C 28 5.805 5.014 -1.262 1.00 0.20 H new ATOM 0 HA ARG C 28 7.747 3.284 -0.064 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.769 6.119 -1.157 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.205 5.345 -0.517 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.227 3.694 -2.234 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.569 4.024 -2.696 1.00 0.42 H new ATOM 0 HD2 ARG C 28 9.098 4.974 -4.341 1.00 0.57 H new ATOM 0 HD3 ARG C 28 8.221 6.254 -3.528 1.00 0.57 H new ATOM 0 HE ARG C 28 10.791 5.690 -2.263 1.00 1.30 H new ATOM 0 HH11 ARG C 28 9.162 7.365 -4.907 1.00 1.41 H new ATOM 0 HH12 ARG C 28 10.405 8.614 -5.043 1.00 1.41 H new ATOM 0 HH21 ARG C 28 12.394 7.298 -2.441 1.00 2.57 H new ATOM 0 HH22 ARG C 28 12.231 8.576 -3.650 1.00 2.57 H new ATOM 391 N VAL C 29 6.541 5.716 1.710 1.00 0.20 N ATOM 392 CA VAL C 29 6.550 6.334 3.026 1.00 0.25 C ATOM 393 C VAL C 29 5.733 5.524 4.035 1.00 0.22 C ATOM 394 O VAL C 29 6.177 5.304 5.163 1.00 0.31 O ATOM 395 CB VAL C 29 6.018 7.782 2.973 1.00 0.31 C ATOM 396 CG1 VAL C 29 6.157 8.458 4.328 1.00 1.04 C ATOM 397 CG2 VAL C 29 6.749 8.581 1.907 1.00 0.89 C ATOM 0 H VAL C 29 5.780 6.021 1.103 1.00 0.20 H new ATOM 0 HA VAL C 29 7.589 6.353 3.355 1.00 0.25 H new ATOM 0 HB VAL C 29 4.960 7.745 2.715 1.00 0.31 H new ATOM 0 HG11 VAL C 29 5.776 9.477 4.267 1.00 1.04 H new ATOM 0 HG12 VAL C 29 5.587 7.902 5.072 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.208 8.480 4.617 1.00 1.04 H new ATOM 0 HG21 VAL C 29 6.360 9.599 1.885 1.00 0.89 H new ATOM 0 HG22 VAL C 29 7.814 8.604 2.136 1.00 0.89 H new ATOM 0 HG23 VAL C 29 6.598 8.113 0.934 1.00 0.89 H new ATOM 407 N PHE C 30 4.555 5.063 3.630 1.00 0.15 N ATOM 408 CA PHE C 30 3.670 4.343 4.546 1.00 0.17 C ATOM 409 C PHE C 30 3.362 2.947 4.016 1.00 0.17 C ATOM 410 O PHE C 30 2.203 2.534 3.980 1.00 0.25 O ATOM 411 CB PHE C 30 2.348 5.096 4.747 1.00 0.20 C ATOM 412 CG PHE C 30 2.493 6.557 5.085 1.00 0.32 C ATOM 413 CD1 PHE C 30 2.995 6.958 6.314 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.115 7.530 4.172 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.117 8.299 6.623 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.232 8.871 4.478 1.00 0.54 C ATOM 417 CZ PHE C 30 2.734 9.256 5.704 1.00 0.62 C ATOM 0 H PHE C 30 4.191 5.172 2.684 1.00 0.15 H new ATOM 0 HA PHE C 30 4.190 4.267 5.501 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.754 5.006 3.837 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.787 4.608 5.544 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.294 6.214 7.037 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.724 7.235 3.209 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.512 8.599 7.583 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.931 9.618 3.758 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.827 10.305 5.945 1.00 0.62 H new ATOM 427 N HIS C 31 4.396 2.219 3.617 1.00 0.17 N ATOM 428 CA HIS C 31 4.216 0.912 2.988 1.00 0.20 C ATOM 429 C HIS C 31 3.515 -0.077 3.914 1.00 0.22 C ATOM 430 O HIS C 31 2.531 -0.698 3.532 1.00 0.25 O ATOM 431 CB HIS C 31 5.569 0.342 2.556 1.00 0.26 C ATOM 432 CG HIS C 31 5.468 -0.843 1.639 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.846 -2.130 1.835 1.00 0.34 N flip ATOM 434 CD2 HIS C 31 4.960 -0.789 0.357 1.00 0.33 C flip ATOM 435 CE1 HIS C 31 5.571 -2.870 0.687 1.00 0.38 C flip ATOM 436 NE2 HIS C 31 5.040 -2.020 -0.167 1.00 0.37 N flip ATOM 0 H HIS C 31 5.369 2.509 3.716 1.00 0.17 H new ATOM 0 HA HIS C 31 3.582 1.059 2.114 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.140 1.126 2.058 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.131 0.054 3.445 1.00 0.26 H new ATOM 0 HD2 HIS C 31 4.568 0.088 -0.136 1.00 0.33 H new ATOM 0 HE1 HIS C 31 5.755 -3.923 0.530 1.00 0.38 H new ATOM 0 HE2 HIS C 31 4.729 -2.267 -1.107 1.00 0.37 H new ATOM 444 N GLU C 32 3.997 -0.191 5.141 1.00 0.27 N ATOM 445 CA GLU C 32 3.476 -1.188 6.070 1.00 0.33 C ATOM 446 C GLU C 32 2.021 -0.902 6.418 1.00 0.35 C ATOM 447 O GLU C 32 1.189 -1.810 6.476 1.00 0.41 O ATOM 448 CB GLU C 32 4.321 -1.224 7.338 1.00 0.42 C ATOM 449 CG GLU C 32 5.715 -1.782 7.114 1.00 0.90 C ATOM 450 CD GLU C 32 5.686 -3.194 6.566 1.00 1.72 C ATOM 451 OE1 GLU C 32 5.182 -4.099 7.267 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.145 -3.402 5.427 1.00 2.56 O ATOM 0 H GLU C 32 4.745 0.391 5.518 1.00 0.27 H new ATOM 0 HA GLU C 32 3.526 -2.162 5.583 1.00 0.33 H new ATOM 0 HB2 GLU C 32 4.402 -0.215 7.742 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.812 -1.828 8.089 1.00 0.42 H new ATOM 0 HG2 GLU C 32 6.256 -1.137 6.422 1.00 0.90 H new ATOM 0 HG3 GLU C 32 6.264 -1.771 8.055 1.00 0.90 H new ATOM 459 N ASP C 33 1.732 0.371 6.635 1.00 0.35 N ATOM 460 CA ASP C 33 0.386 0.815 6.974 1.00 0.39 C ATOM 461 C ASP C 33 -0.540 0.721 5.768 1.00 0.38 C ATOM 462 O ASP C 33 -1.756 0.602 5.916 1.00 0.44 O ATOM 463 CB ASP C 33 0.414 2.253 7.490 1.00 0.42 C ATOM 464 CG ASP C 33 1.246 2.408 8.744 1.00 0.88 C ATOM 465 OD1 ASP C 33 0.735 2.113 9.844 1.00 1.28 O ATOM 466 OD2 ASP C 33 2.414 2.837 8.636 1.00 1.33 O ATOM 0 H ASP C 33 2.419 1.124 6.582 1.00 0.35 H new ATOM 0 HA ASP C 33 0.005 0.160 7.757 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.811 2.906 6.713 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.605 2.582 7.692 1.00 0.42 H new ATOM 471 N CYS C 34 0.045 0.774 4.580 1.00 0.32 N ATOM 472 CA CYS C 34 -0.720 0.742 3.339 1.00 0.34 C ATOM 473 C CYS C 34 -1.438 -0.590 3.173 1.00 0.45 C ATOM 474 O CYS C 34 -2.541 -0.654 2.636 1.00 0.71 O ATOM 475 CB CYS C 34 0.197 0.980 2.139 1.00 0.37 C ATOM 476 SG CYS C 34 -0.692 1.184 0.565 1.00 1.35 S ATOM 0 H CYS C 34 1.054 0.840 4.448 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.464 1.537 3.388 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.798 1.870 2.324 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.888 0.142 2.049 1.00 0.37 H new ATOM 481 N HIS C 35 -0.813 -1.653 3.656 1.00 0.36 N ATOM 482 CA HIS C 35 -1.372 -2.990 3.513 1.00 0.44 C ATOM 483 C HIS C 35 -2.258 -3.336 4.706 1.00 0.54 C ATOM 484 O HIS C 35 -2.356 -4.499 5.101 1.00 0.71 O ATOM 485 CB HIS C 35 -0.261 -4.031 3.376 1.00 0.37 C ATOM 486 CG HIS C 35 0.642 -3.823 2.195 1.00 0.36 C ATOM 487 ND1 HIS C 35 1.732 -3.029 2.072 1.00 0.36 N flip ATOM 488 CD2 HIS C 35 0.521 -4.489 0.993 1.00 0.39 C flip ATOM 489 CE1 HIS C 35 2.300 -3.206 0.817 1.00 0.38 C flip ATOM 490 NE2 HIS C 35 1.535 -4.096 0.205 1.00 0.39 N flip ATOM 0 H HIS C 35 0.079 -1.617 4.149 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.979 -3.002 2.608 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.341 -4.023 4.284 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.714 -5.020 3.302 1.00 0.37 H new ATOM 0 HD1 HIS C 35 2.083 -2.397 2.792 1.00 0.36 H new ATOM 0 HD2 HIS C 35 -0.250 -5.199 0.733 1.00 0.39 H new ATOM 0 HE1 HIS C 35 3.180 -2.720 0.423 1.00 0.38 H new ATOM 691 N CYS C 48 -5.549 4.748 -3.764 1.00 0.39 N ATOM 692 CA CYS C 48 -4.718 5.045 -2.606 1.00 0.28 C ATOM 693 C CYS C 48 -5.590 5.464 -1.429 1.00 0.25 C ATOM 694 O CYS C 48 -6.122 6.575 -1.402 1.00 0.27 O ATOM 695 CB CYS C 48 -3.725 6.148 -2.972 1.00 0.24 C ATOM 696 SG CYS C 48 -2.619 6.700 -1.650 1.00 0.19 S ATOM 0 HA CYS C 48 -4.163 4.154 -2.311 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.115 5.797 -3.805 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.288 7.010 -3.330 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.518 7.996 -1.681 1.00 0.19 H new ATOM 701 N ILE C 49 -5.722 4.564 -0.458 1.00 0.27 N ATOM 702 CA ILE C 49 -6.614 4.768 0.685 1.00 0.34 C ATOM 703 C ILE C 49 -6.299 6.057 1.440 1.00 0.35 C ATOM 704 O ILE C 49 -7.208 6.726 1.930 1.00 0.46 O ATOM 705 CB ILE C 49 -6.581 3.577 1.674 1.00 0.39 C ATOM 706 CG1 ILE C 49 -5.138 3.210 2.049 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.322 2.375 1.096 1.00 0.46 C ATOM 708 CD1 ILE C 49 -5.032 2.048 3.013 1.00 0.47 C ATOM 0 H ILE C 49 -5.218 3.677 -0.439 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.616 4.845 0.263 1.00 0.34 H new ATOM 0 HB ILE C 49 -7.092 3.881 2.587 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.587 2.967 1.140 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.655 4.081 2.491 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.287 1.549 1.807 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.361 2.645 0.905 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.849 2.070 0.162 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.982 1.849 3.229 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.553 2.294 3.938 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.484 1.162 2.567 1.00 0.47 H new ATOM 720 N PHE C 50 -5.025 6.418 1.504 1.00 0.30 N ATOM 721 CA PHE C 50 -4.618 7.619 2.227 1.00 0.37 C ATOM 722 C PHE C 50 -4.998 8.880 1.454 1.00 0.40 C ATOM 723 O PHE C 50 -5.517 9.833 2.032 1.00 0.57 O ATOM 724 CB PHE C 50 -3.113 7.602 2.517 1.00 0.39 C ATOM 725 CG PHE C 50 -2.679 6.455 3.387 1.00 0.49 C ATOM 726 CD1 PHE C 50 -2.953 6.454 4.746 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.996 5.376 2.846 1.00 0.60 C ATOM 728 CE1 PHE C 50 -2.558 5.401 5.546 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.598 4.321 3.641 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.880 4.332 4.994 1.00 0.89 C ATOM 0 H PHE C 50 -4.260 5.903 1.069 1.00 0.30 H new ATOM 0 HA PHE C 50 -5.150 7.628 3.178 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.570 7.556 1.573 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.834 8.539 3.000 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -3.482 7.287 5.184 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.773 5.361 1.789 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -2.779 5.413 6.603 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.067 3.487 3.206 1.00 0.78 H new ATOM 0 HZ PHE C 50 -1.571 3.507 5.618 1.00 0.89 H new ATOM 740 N CYS C 51 -4.755 8.886 0.145 1.00 0.27 N ATOM 741 CA CYS C 51 -5.146 10.021 -0.689 1.00 0.31 C ATOM 742 C CYS C 51 -6.670 10.130 -0.782 1.00 0.46 C ATOM 743 O CYS C 51 -7.212 11.220 -0.950 1.00 0.57 O ATOM 744 CB CYS C 51 -4.542 9.922 -2.098 1.00 0.24 C ATOM 745 SG CYS C 51 -2.798 10.397 -2.213 1.00 0.29 S ATOM 0 H CYS C 51 -4.294 8.127 -0.357 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.755 10.920 -0.213 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.649 8.897 -2.452 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.121 10.554 -2.771 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.197 9.636 -3.079 1.00 0.29 H new