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 62:sc= 1.24 USER MOD Set 1.2: C 26 CYS SG : rot 128:sc= 0.371 USER MOD Set 1.3: C 48 CYS SG : rot -141:sc= 0.924 USER MOD Set 1.4: C 51 CYS SG : rot 127:sc= 0.571 USER MOD Set 2.1: C 11 CYS SG : rot -137:sc= -0.996 USER MOD Set 2.2: C 14 CYS SG : rot 49:sc= 1.03 USER MOD Set 2.3: C 27 SER OG : rot 40:sc= 0.25 USER MOD Set 2.4: C 31 HIS : no HE2:sc= -0.891! C(o=-2.4!,f=-10!) USER MOD Set 2.5: C 35 HIS :FLIP no HE2:sc= -1.76! F(o=-4,f=-2.4!) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N CYS C 11 7.607 -6.892 4.194 1.00 0.58 N ATOM 146 CA CYS C 11 6.167 -6.914 3.996 1.00 0.44 C ATOM 147 C CYS C 11 5.718 -8.303 3.558 1.00 0.37 C ATOM 148 O CYS C 11 5.846 -8.677 2.388 1.00 0.37 O ATOM 149 CB CYS C 11 5.786 -5.871 2.954 1.00 0.42 C ATOM 150 SG CYS C 11 4.013 -5.621 2.729 1.00 0.31 S ATOM 0 HA CYS C 11 5.666 -6.677 4.935 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.238 -4.919 3.234 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.220 -6.161 1.997 1.00 0.42 H new ATOM 0 HG CYS C 11 3.744 -5.539 1.460 1.00 0.31 H new ATOM 155 N GLU C 12 5.178 -9.053 4.503 1.00 0.38 N ATOM 156 CA GLU C 12 4.815 -10.442 4.278 1.00 0.38 C ATOM 157 C GLU C 12 3.694 -10.553 3.248 1.00 0.32 C ATOM 158 O GLU C 12 3.633 -11.515 2.482 1.00 0.36 O ATOM 159 CB GLU C 12 4.384 -11.078 5.597 1.00 0.46 C ATOM 160 CG GLU C 12 4.385 -12.597 5.577 1.00 1.30 C ATOM 161 CD GLU C 12 5.764 -13.172 5.321 1.00 1.87 C ATOM 162 OE1 GLU C 12 6.697 -12.860 6.092 1.00 2.11 O ATOM 163 OE2 GLU C 12 5.925 -13.930 4.342 1.00 2.70 O ATOM 0 H GLU C 12 4.979 -8.718 5.446 1.00 0.38 H new ATOM 0 HA GLU C 12 5.685 -10.971 3.888 1.00 0.38 H new ATOM 0 HB2 GLU C 12 5.049 -10.734 6.389 1.00 0.46 H new ATOM 0 HB3 GLU C 12 3.382 -10.728 5.848 1.00 0.46 H new ATOM 0 HG2 GLU C 12 4.010 -12.970 6.530 1.00 1.30 H new ATOM 0 HG3 GLU C 12 3.699 -12.948 4.806 1.00 1.30 H new ATOM 170 N VAL C 13 2.817 -9.559 3.222 1.00 0.28 N ATOM 171 CA VAL C 13 1.688 -9.573 2.306 1.00 0.28 C ATOM 172 C VAL C 13 2.140 -9.345 0.860 1.00 0.22 C ATOM 173 O VAL C 13 1.656 -10.009 -0.051 1.00 0.22 O ATOM 174 CB VAL C 13 0.605 -8.549 2.717 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.185 -7.159 2.833 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.557 -8.558 1.737 1.00 0.90 C ATOM 0 H VAL C 13 2.866 -8.736 3.823 1.00 0.28 H new ATOM 0 HA VAL C 13 1.240 -10.565 2.364 1.00 0.28 H new ATOM 0 HB VAL C 13 0.229 -8.845 3.696 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.400 -6.460 3.123 1.00 0.83 H new ATOM 0 HG12 VAL C 13 1.972 -7.155 3.587 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.602 -6.857 1.872 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -1.303 -7.828 2.051 1.00 0.90 H new ATOM 0 HG22 VAL C 13 -0.195 -8.302 0.741 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -1.007 -9.551 1.715 1.00 0.90 H new ATOM 186 N CYS C 14 3.088 -8.433 0.647 1.00 0.22 N ATOM 187 CA CYS C 14 3.641 -8.227 -0.689 1.00 0.23 C ATOM 188 C CYS C 14 4.435 -9.449 -1.126 1.00 0.21 C ATOM 189 O CYS C 14 4.471 -9.796 -2.306 1.00 0.27 O ATOM 190 CB CYS C 14 4.527 -6.984 -0.739 1.00 0.31 C ATOM 191 SG CYS C 14 3.620 -5.439 -0.966 1.00 0.42 S ATOM 0 H CYS C 14 3.484 -7.834 1.371 1.00 0.22 H new ATOM 0 HA CYS C 14 2.807 -8.077 -1.375 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.101 -6.923 0.186 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.244 -7.095 -1.553 1.00 0.31 H new ATOM 0 HG CYS C 14 2.634 -5.387 -0.121 1.00 0.42 H new ATOM 196 N ARG C 15 5.062 -10.095 -0.157 1.00 0.21 N ATOM 197 CA ARG C 15 5.782 -11.337 -0.394 1.00 0.27 C ATOM 198 C ARG C 15 4.814 -12.424 -0.857 1.00 0.27 C ATOM 199 O ARG C 15 5.140 -13.239 -1.718 1.00 0.36 O ATOM 200 CB ARG C 15 6.492 -11.765 0.886 1.00 0.36 C ATOM 201 CG ARG C 15 7.353 -13.005 0.736 1.00 1.07 C ATOM 202 CD ARG C 15 7.922 -13.423 2.077 1.00 1.04 C ATOM 203 NE ARG C 15 8.879 -14.525 1.968 1.00 1.79 N ATOM 204 CZ ARG C 15 9.121 -15.388 2.951 1.00 2.20 C ATOM 205 NH1 ARG C 15 8.407 -15.343 4.073 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.069 -16.306 2.809 1.00 3.06 N ATOM 0 H ARG C 15 5.087 -9.776 0.812 1.00 0.21 H new ATOM 0 HA ARG C 15 6.524 -11.182 -1.177 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.117 -10.942 1.234 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.745 -11.946 1.659 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.760 -13.818 0.317 1.00 1.07 H new ATOM 0 HG3 ARG C 15 8.165 -12.809 0.035 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.412 -12.567 2.542 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.106 -13.720 2.736 1.00 1.04 H new ATOM 0 HE ARG C 15 9.388 -14.637 1.091 1.00 1.79 H new ATOM 0 HH11 ARG C 15 7.671 -14.645 4.182 1.00 2.17 H new ATOM 0 HH12 ARG C 15 8.596 -16.006 4.824 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.612 -16.350 1.946 1.00 3.06 H new ATOM 0 HH22 ARG C 15 10.255 -16.968 3.562 1.00 3.06 H new ATOM 220 N ASP C 16 3.616 -12.401 -0.288 1.00 0.25 N ATOM 221 CA ASP C 16 2.547 -13.326 -0.666 1.00 0.35 C ATOM 222 C ASP C 16 2.001 -12.999 -2.057 1.00 0.40 C ATOM 223 O ASP C 16 1.318 -13.812 -2.680 1.00 0.55 O ATOM 224 CB ASP C 16 1.421 -13.259 0.375 1.00 0.39 C ATOM 225 CG ASP C 16 0.205 -14.089 0.004 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.281 -15.334 0.082 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.843 -13.496 -0.345 1.00 1.87 O ATOM 0 H ASP C 16 3.355 -11.744 0.447 1.00 0.25 H new ATOM 0 HA ASP C 16 2.956 -14.336 -0.697 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.805 -13.600 1.336 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.117 -12.220 0.504 1.00 0.39 H new ATOM 232 N GLY C 17 2.332 -11.818 -2.552 1.00 0.33 N ATOM 233 CA GLY C 17 1.825 -11.383 -3.835 1.00 0.42 C ATOM 234 C GLY C 17 0.654 -10.435 -3.693 1.00 0.37 C ATOM 235 O GLY C 17 -0.076 -10.190 -4.655 1.00 0.46 O ATOM 0 H GLY C 17 2.946 -11.150 -2.086 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.623 -10.892 -4.392 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.519 -12.252 -4.417 1.00 0.42 H new ATOM 239 N GLY C 18 0.473 -9.910 -2.486 1.00 0.27 N ATOM 240 CA GLY C 18 -0.593 -8.962 -2.231 1.00 0.30 C ATOM 241 C GLY C 18 -0.450 -7.698 -3.051 1.00 0.33 C ATOM 242 O GLY C 18 0.653 -7.333 -3.460 1.00 0.41 O ATOM 0 H GLY C 18 1.051 -10.127 -1.674 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.552 -9.430 -2.454 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.602 -8.705 -1.172 1.00 0.30 H new ATOM 246 N GLU C 19 -1.562 -7.029 -3.282 1.00 0.44 N ATOM 247 CA GLU C 19 -1.584 -5.847 -4.124 1.00 0.55 C ATOM 248 C GLU C 19 -1.495 -4.574 -3.292 1.00 0.42 C ATOM 249 O GLU C 19 -1.704 -4.594 -2.077 1.00 0.45 O ATOM 250 CB GLU C 19 -2.848 -5.858 -4.980 1.00 0.83 C ATOM 251 CG GLU C 19 -2.830 -6.956 -6.031 1.00 1.15 C ATOM 252 CD GLU C 19 -4.142 -7.098 -6.765 1.00 1.59 C ATOM 253 OE1 GLU C 19 -4.566 -6.122 -7.417 1.00 1.93 O ATOM 254 OE2 GLU C 19 -4.768 -8.174 -6.675 1.00 2.16 O ATOM 0 H GLU C 19 -2.470 -7.286 -2.895 1.00 0.44 H new ATOM 0 HA GLU C 19 -0.712 -5.863 -4.778 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -3.718 -5.990 -4.336 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -2.959 -4.891 -5.471 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -2.039 -6.748 -6.751 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -2.584 -7.904 -5.553 1.00 1.15 H new ATOM 261 N LEU C 20 -1.173 -3.478 -3.958 1.00 0.40 N ATOM 262 CA LEU C 20 -0.930 -2.209 -3.289 1.00 0.34 C ATOM 263 C LEU C 20 -2.134 -1.287 -3.453 1.00 0.31 C ATOM 264 O LEU C 20 -2.687 -1.174 -4.546 1.00 0.38 O ATOM 265 CB LEU C 20 0.313 -1.555 -3.891 1.00 0.40 C ATOM 266 CG LEU C 20 0.987 -0.493 -3.027 1.00 0.42 C ATOM 267 CD1 LEU C 20 1.564 -1.125 -1.769 1.00 0.55 C ATOM 268 CD2 LEU C 20 2.081 0.215 -3.812 1.00 0.59 C ATOM 0 H LEU C 20 -1.073 -3.441 -4.972 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.772 -2.386 -2.225 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.042 -2.335 -4.109 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.037 -1.101 -4.843 1.00 0.40 H new ATOM 0 HG LEU C 20 0.238 0.244 -2.736 1.00 0.42 H new ATOM 0 HD11 LEU C 20 2.042 -0.356 -1.162 1.00 0.55 H new ATOM 0 HD12 LEU C 20 0.763 -1.593 -1.197 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.301 -1.879 -2.046 1.00 0.55 H new ATOM 0 HD21 LEU C 20 2.551 0.969 -3.181 1.00 0.59 H new ATOM 0 HD22 LEU C 20 2.829 -0.511 -4.129 1.00 0.59 H new ATOM 0 HD23 LEU C 20 1.647 0.695 -4.689 1.00 0.59 H new ATOM 280 N PHE C 21 -2.534 -0.622 -2.374 1.00 0.31 N ATOM 281 CA PHE C 21 -3.696 0.262 -2.409 1.00 0.32 C ATOM 282 C PHE C 21 -3.281 1.700 -2.117 1.00 0.29 C ATOM 283 O PHE C 21 -3.967 2.438 -1.404 1.00 0.35 O ATOM 284 CB PHE C 21 -4.763 -0.212 -1.411 1.00 0.41 C ATOM 285 CG PHE C 21 -5.225 -1.621 -1.674 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.132 -1.892 -2.690 1.00 0.56 C ATOM 287 CD2 PHE C 21 -4.764 -2.674 -0.896 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.567 -3.182 -2.923 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.198 -3.966 -1.125 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.059 -4.227 -2.179 1.00 0.75 C ATOM 0 H PHE C 21 -2.073 -0.677 -1.466 1.00 0.31 H new ATOM 0 HA PHE C 21 -4.127 0.228 -3.409 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.361 -0.149 -0.400 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.620 0.460 -1.456 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.501 -1.085 -3.305 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.058 -2.481 -0.102 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.305 -3.373 -3.688 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -4.867 -4.770 -0.484 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.331 -5.245 -2.417 1.00 0.75 H new ATOM 300 N CYS C 22 -2.145 2.091 -2.671 1.00 0.23 N ATOM 301 CA CYS C 22 -1.613 3.427 -2.475 1.00 0.23 C ATOM 302 C CYS C 22 -0.652 3.773 -3.606 1.00 0.20 C ATOM 303 O CYS C 22 -0.121 2.878 -4.263 1.00 0.25 O ATOM 304 CB CYS C 22 -0.908 3.507 -1.118 1.00 0.33 C ATOM 305 SG CYS C 22 0.385 2.250 -0.882 1.00 0.77 S ATOM 0 H CYS C 22 -1.570 1.494 -3.266 1.00 0.23 H new ATOM 0 HA CYS C 22 -2.429 4.149 -2.485 1.00 0.23 H new ATOM 0 HB2 CYS C 22 -0.463 4.496 -1.009 1.00 0.33 H new ATOM 0 HB3 CYS C 22 -1.651 3.402 -0.327 1.00 0.33 H new ATOM 310 N CYS C 23 -0.455 5.067 -3.852 1.00 0.20 N ATOM 311 CA CYS C 23 0.465 5.525 -4.892 1.00 0.21 C ATOM 312 C CYS C 23 1.904 5.163 -4.528 1.00 0.22 C ATOM 313 O CYS C 23 2.185 4.907 -3.357 1.00 0.24 O ATOM 314 CB CYS C 23 0.346 7.039 -5.063 1.00 0.22 C ATOM 315 SG CYS C 23 -1.341 7.660 -4.908 1.00 0.24 S ATOM 0 H CYS C 23 -0.921 5.819 -3.344 1.00 0.20 H new ATOM 0 HA CYS C 23 0.203 5.033 -5.828 1.00 0.21 H new ATOM 0 HB2 CYS C 23 0.973 7.530 -4.319 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.737 7.316 -6.042 1.00 0.22 H new ATOM 0 HG CYS C 23 -1.791 7.401 -3.716 1.00 0.24 H new ATOM 320 N ASP C 24 2.806 5.146 -5.507 1.00 0.25 N ATOM 321 CA ASP C 24 4.201 4.777 -5.252 1.00 0.29 C ATOM 322 C ASP C 24 4.792 5.632 -4.140 1.00 0.26 C ATOM 323 O ASP C 24 5.357 5.112 -3.183 1.00 0.28 O ATOM 324 CB ASP C 24 5.059 4.920 -6.516 1.00 0.37 C ATOM 325 CG ASP C 24 4.697 3.920 -7.594 1.00 1.26 C ATOM 326 OD1 ASP C 24 5.190 2.773 -7.546 1.00 1.26 O ATOM 327 OD2 ASP C 24 3.921 4.277 -8.504 1.00 2.23 O ATOM 0 H ASP C 24 2.601 5.381 -6.478 1.00 0.25 H new ATOM 0 HA ASP C 24 4.206 3.731 -4.944 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.947 5.929 -6.912 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.109 4.796 -6.251 1.00 0.37 H new ATOM 332 N THR C 25 4.617 6.942 -4.256 1.00 0.25 N ATOM 333 CA THR C 25 5.122 7.879 -3.265 1.00 0.26 C ATOM 334 C THR C 25 4.510 7.601 -1.893 1.00 0.20 C ATOM 335 O THR C 25 5.216 7.521 -0.887 1.00 0.23 O ATOM 336 CB THR C 25 4.805 9.323 -3.688 1.00 0.32 C ATOM 337 OG1 THR C 25 5.241 9.536 -5.038 1.00 0.75 O ATOM 338 CG2 THR C 25 5.485 10.324 -2.768 1.00 0.74 C ATOM 0 H THR C 25 4.125 7.381 -5.034 1.00 0.25 H new ATOM 0 HA THR C 25 6.202 7.751 -3.199 1.00 0.26 H new ATOM 0 HB THR C 25 3.727 9.472 -3.620 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.037 10.456 -5.306 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.244 11.337 -3.090 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.135 10.175 -1.746 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.565 10.179 -2.807 1.00 0.74 H new ATOM 346 N CYS C 26 3.194 7.426 -1.877 1.00 0.16 N ATOM 347 CA CYS C 26 2.457 7.154 -0.651 1.00 0.16 C ATOM 348 C CYS C 26 2.914 5.840 -0.010 1.00 0.16 C ATOM 349 O CYS C 26 2.999 5.731 1.211 1.00 0.21 O ATOM 350 CB CYS C 26 0.957 7.122 -0.962 1.00 0.17 C ATOM 351 SG CYS C 26 0.360 8.664 -1.700 1.00 0.20 S ATOM 0 H CYS C 26 2.610 7.469 -2.712 1.00 0.16 H new ATOM 0 HA CYS C 26 2.657 7.948 0.068 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.749 6.295 -1.641 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.404 6.926 -0.043 1.00 0.17 H new ATOM 0 HG CYS C 26 -0.279 8.399 -2.800 1.00 0.20 H new ATOM 356 N SER C 27 3.218 4.854 -0.843 1.00 0.16 N ATOM 357 CA SER C 27 3.686 3.563 -0.363 1.00 0.21 C ATOM 358 C SER C 27 5.126 3.651 0.134 1.00 0.22 C ATOM 359 O SER C 27 5.494 3.015 1.115 1.00 0.29 O ATOM 360 CB SER C 27 3.582 2.524 -1.476 1.00 0.26 C ATOM 361 OG SER C 27 3.678 1.211 -0.955 1.00 1.03 O ATOM 0 H SER C 27 3.148 4.925 -1.858 1.00 0.16 H new ATOM 0 HA SER C 27 3.055 3.262 0.473 1.00 0.21 H new ATOM 0 HB2 SER C 27 2.634 2.642 -2.001 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.374 2.688 -2.207 1.00 0.26 H new ATOM 0 HG SER C 27 3.182 1.157 -0.112 1.00 1.03 H new ATOM 367 N ARG C 28 5.938 4.453 -0.542 1.00 0.20 N ATOM 368 CA ARG C 28 7.350 4.573 -0.202 1.00 0.25 C ATOM 369 C ARG C 28 7.535 5.144 1.195 1.00 0.23 C ATOM 370 O ARG C 28 8.543 4.885 1.852 1.00 0.31 O ATOM 371 CB ARG C 28 8.070 5.449 -1.221 1.00 0.33 C ATOM 372 CG ARG C 28 8.295 4.767 -2.559 1.00 0.42 C ATOM 373 CD ARG C 28 8.822 5.748 -3.588 1.00 0.57 C ATOM 374 NE ARG C 28 9.072 5.116 -4.880 1.00 1.30 N ATOM 375 CZ ARG C 28 9.555 5.763 -5.939 1.00 1.57 C ATOM 376 NH1 ARG C 28 9.803 7.064 -5.872 1.00 1.41 N ATOM 377 NH2 ARG C 28 9.775 5.109 -7.070 1.00 2.57 N ATOM 0 H ARG C 28 5.643 5.030 -1.329 1.00 0.20 H new ATOM 0 HA ARG C 28 7.782 3.573 -0.222 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.491 6.359 -1.379 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.033 5.752 -0.811 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.002 3.946 -2.438 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.360 4.332 -2.911 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.104 6.558 -3.715 1.00 0.57 H new ATOM 0 HD3 ARG C 28 9.745 6.195 -3.220 1.00 0.57 H new ATOM 0 HE ARG C 28 8.865 4.122 -4.977 1.00 1.30 H new ATOM 0 HH11 ARG C 28 9.624 7.573 -5.007 1.00 1.41 H new ATOM 0 HH12 ARG C 28 10.173 7.555 -6.686 1.00 1.41 H new ATOM 0 HH21 ARG C 28 9.574 4.111 -7.129 1.00 2.57 H new ATOM 0 HH22 ARG C 28 10.145 5.604 -7.882 1.00 2.57 H new ATOM 391 N VAL C 29 6.570 5.929 1.641 1.00 0.20 N ATOM 392 CA VAL C 29 6.627 6.502 2.974 1.00 0.25 C ATOM 393 C VAL C 29 5.828 5.676 3.985 1.00 0.22 C ATOM 394 O VAL C 29 6.299 5.440 5.101 1.00 0.31 O ATOM 395 CB VAL C 29 6.154 7.972 2.982 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.158 8.848 2.253 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.782 8.114 2.345 1.00 0.89 C ATOM 0 H VAL C 29 5.742 6.183 1.103 1.00 0.20 H new ATOM 0 HA VAL C 29 7.673 6.481 3.278 1.00 0.25 H new ATOM 0 HB VAL C 29 6.080 8.295 4.020 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.814 9.882 2.265 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.126 8.782 2.749 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.255 8.510 1.221 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.478 9.160 2.366 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.823 7.769 1.312 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.060 7.515 2.899 1.00 0.89 H new ATOM 407 N PHE C 30 4.640 5.217 3.600 1.00 0.15 N ATOM 408 CA PHE C 30 3.793 4.448 4.509 1.00 0.17 C ATOM 409 C PHE C 30 3.395 3.116 3.870 1.00 0.17 C ATOM 410 O PHE C 30 2.217 2.870 3.602 1.00 0.25 O ATOM 411 CB PHE C 30 2.525 5.235 4.884 1.00 0.20 C ATOM 412 CG PHE C 30 2.758 6.681 5.237 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.701 7.025 6.197 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.049 7.696 4.610 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.927 8.349 6.525 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.272 9.020 4.936 1.00 0.54 C ATOM 417 CZ PHE C 30 3.168 9.356 5.886 1.00 0.62 C ATOM 0 H PHE C 30 4.244 5.362 2.672 1.00 0.15 H new ATOM 0 HA PHE C 30 4.368 4.258 5.416 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.825 5.188 4.049 1.00 0.20 H new ATOM 0 HB3 PHE C 30 2.046 4.742 5.730 1.00 0.20 H new ATOM 0 HD1 PHE C 30 4.265 6.249 6.693 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.314 7.448 3.858 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.674 8.611 7.260 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.722 9.795 4.424 1.00 0.54 H new ATOM 0 HZ PHE C 30 3.305 10.392 6.158 1.00 0.62 H new ATOM 427 N HIS C 31 4.380 2.264 3.626 1.00 0.17 N ATOM 428 CA HIS C 31 4.142 0.985 2.966 1.00 0.20 C ATOM 429 C HIS C 31 3.349 0.039 3.859 1.00 0.22 C ATOM 430 O HIS C 31 2.348 -0.523 3.433 1.00 0.25 O ATOM 431 CB HIS C 31 5.470 0.340 2.558 1.00 0.26 C ATOM 432 CG HIS C 31 5.326 -0.892 1.708 1.00 0.28 C ATOM 433 ND1 HIS C 31 4.889 -0.884 0.401 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.600 -2.187 2.001 1.00 0.33 C ATOM 435 CE1 HIS C 31 4.906 -2.149 -0.047 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.332 -2.982 0.886 1.00 0.37 N ATOM 0 H HIS C 31 5.354 2.434 3.875 1.00 0.17 H new ATOM 0 HA HIS C 31 3.551 1.177 2.070 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.065 1.074 2.015 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.027 0.082 3.459 1.00 0.26 H new ATOM 0 HD1 HIS C 31 4.603 -0.062 -0.131 1.00 0.34 H new ATOM 0 HD2 HIS C 31 5.968 -2.547 2.950 1.00 0.33 H new ATOM 0 HE1 HIS C 31 4.610 -2.448 -1.042 1.00 0.38 H new ATOM 444 N GLU C 32 3.779 -0.104 5.102 1.00 0.27 N ATOM 445 CA GLU C 32 3.167 -1.054 6.023 1.00 0.33 C ATOM 446 C GLU C 32 1.693 -0.718 6.226 1.00 0.35 C ATOM 447 O GLU C 32 0.822 -1.586 6.143 1.00 0.41 O ATOM 448 CB GLU C 32 3.888 -1.044 7.375 1.00 0.42 C ATOM 449 CG GLU C 32 5.404 -1.159 7.280 1.00 0.90 C ATOM 450 CD GLU C 32 6.089 0.182 7.084 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.230 0.617 5.921 1.00 2.56 O ATOM 452 OE2 GLU C 32 6.478 0.816 8.085 1.00 2.15 O ATOM 0 H GLU C 32 4.553 0.428 5.500 1.00 0.27 H new ATOM 0 HA GLU C 32 3.253 -2.050 5.588 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.638 -0.122 7.900 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.510 -1.868 7.981 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.785 -1.626 8.188 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.662 -1.817 6.450 1.00 0.90 H new ATOM 459 N ASP C 33 1.439 0.556 6.480 1.00 0.35 N ATOM 460 CA ASP C 33 0.086 1.064 6.685 1.00 0.39 C ATOM 461 C ASP C 33 -0.757 0.927 5.424 1.00 0.38 C ATOM 462 O ASP C 33 -1.985 0.871 5.495 1.00 0.44 O ATOM 463 CB ASP C 33 0.113 2.527 7.129 1.00 0.42 C ATOM 464 CG ASP C 33 0.581 2.697 8.561 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.260 2.613 9.481 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.793 2.912 8.773 1.00 1.33 O ATOM 0 H ASP C 33 2.164 1.270 6.551 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.368 0.462 7.472 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.770 3.091 6.467 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -0.885 2.952 7.025 1.00 0.42 H new ATOM 471 N CYS C 34 -0.097 0.870 4.274 1.00 0.32 N ATOM 472 CA CYS C 34 -0.788 0.750 2.993 1.00 0.34 C ATOM 473 C CYS C 34 -1.507 -0.593 2.894 1.00 0.45 C ATOM 474 O CYS C 34 -2.451 -0.756 2.122 1.00 0.71 O ATOM 475 CB CYS C 34 0.205 0.914 1.836 1.00 0.37 C ATOM 476 SG CYS C 34 -0.540 0.787 0.176 1.00 1.35 S ATOM 0 H CYS C 34 0.920 0.905 4.201 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.533 1.542 2.927 1.00 0.34 H new ATOM 0 HB2 CYS C 34 0.693 1.884 1.928 1.00 0.37 H new ATOM 0 HB3 CYS C 34 0.982 0.156 1.931 1.00 0.37 H new ATOM 481 N HIS C 35 -1.070 -1.548 3.703 1.00 0.36 N ATOM 482 CA HIS C 35 -1.668 -2.873 3.708 1.00 0.44 C ATOM 483 C HIS C 35 -2.493 -3.075 4.972 1.00 0.54 C ATOM 484 O HIS C 35 -2.687 -4.202 5.428 1.00 0.71 O ATOM 485 CB HIS C 35 -0.589 -3.954 3.615 1.00 0.37 C ATOM 486 CG HIS C 35 0.365 -3.757 2.476 1.00 0.36 C ATOM 487 ND1 HIS C 35 1.506 -3.030 2.424 1.00 0.36 N flip ATOM 488 CD2 HIS C 35 0.208 -4.308 1.222 1.00 0.39 C flip ATOM 489 CE1 HIS C 35 2.062 -3.128 1.158 1.00 0.38 C flip ATOM 490 NE2 HIS C 35 1.246 -3.909 0.471 1.00 0.39 N flip ATOM 0 H HIS C 35 -0.303 -1.428 4.364 1.00 0.36 H new ATOM 0 HA HIS C 35 -2.320 -2.955 2.839 1.00 0.44 H new ATOM 0 HB2 HIS C 35 -0.027 -3.975 4.549 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -1.070 -4.927 3.511 1.00 0.37 H new ATOM 0 HD1 HIS C 35 1.897 -2.493 3.198 1.00 0.36 H new ATOM 0 HD2 HIS C 35 -0.603 -4.945 0.902 1.00 0.39 H new ATOM 0 HE1 HIS C 35 2.971 -2.664 0.806 1.00 0.38 H new ATOM 691 N CYS C 48 -6.436 5.111 -3.048 1.00 0.39 N ATOM 692 CA CYS C 48 -5.326 5.355 -2.135 1.00 0.28 C ATOM 693 C CYS C 48 -5.850 5.924 -0.827 1.00 0.25 C ATOM 694 O CYS C 48 -6.229 7.096 -0.752 1.00 0.27 O ATOM 695 CB CYS C 48 -4.306 6.319 -2.758 1.00 0.24 C ATOM 696 SG CYS C 48 -2.916 6.769 -1.677 1.00 0.19 S ATOM 0 HA CYS C 48 -4.824 4.407 -1.941 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.909 5.866 -3.666 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.825 7.230 -3.056 1.00 0.24 H new ATOM 0 HG CYS C 48 -2.624 8.025 -1.845 1.00 0.19 H new ATOM 701 N ILE C 49 -5.863 5.084 0.200 1.00 0.27 N ATOM 702 CA ILE C 49 -6.397 5.459 1.505 1.00 0.34 C ATOM 703 C ILE C 49 -5.703 6.697 2.075 1.00 0.35 C ATOM 704 O ILE C 49 -6.341 7.524 2.719 1.00 0.46 O ATOM 705 CB ILE C 49 -6.303 4.292 2.521 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.880 3.712 2.566 1.00 0.38 C ATOM 707 CG2 ILE C 49 -7.319 3.205 2.181 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.713 2.587 3.564 1.00 0.47 C ATOM 0 H ILE C 49 -5.506 4.129 0.154 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.448 5.698 1.345 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.535 4.685 3.511 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.614 3.348 1.574 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.179 4.510 2.811 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -7.239 2.393 2.904 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.325 3.624 2.215 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -7.119 2.821 1.181 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.684 2.228 3.539 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -4.947 2.951 4.565 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.388 1.770 3.308 1.00 0.47 H new ATOM 720 N PHE C 50 -4.410 6.845 1.804 1.00 0.30 N ATOM 721 CA PHE C 50 -3.648 7.968 2.347 1.00 0.37 C ATOM 722 C PHE C 50 -4.023 9.272 1.659 1.00 0.40 C ATOM 723 O PHE C 50 -4.234 10.288 2.321 1.00 0.57 O ATOM 724 CB PHE C 50 -2.145 7.727 2.212 1.00 0.39 C ATOM 725 CG PHE C 50 -1.701 6.424 2.805 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.772 6.208 4.172 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.217 5.413 1.994 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.369 5.008 4.716 1.00 0.91 C ATOM 729 CE2 PHE C 50 -0.814 4.214 2.533 1.00 0.78 C ATOM 730 CZ PHE C 50 -0.891 4.009 3.896 1.00 0.89 C ATOM 0 H PHE C 50 -3.870 6.209 1.217 1.00 0.30 H new ATOM 0 HA PHE C 50 -3.898 8.048 3.405 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -1.873 7.750 1.157 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -1.608 8.542 2.697 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.147 6.988 4.818 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.155 5.567 0.927 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.428 4.851 5.783 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -0.437 3.432 1.890 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.577 3.066 4.319 1.00 0.89 H new ATOM 740 N CYS C 51 -4.117 9.241 0.332 1.00 0.27 N ATOM 741 CA CYS C 51 -4.465 10.436 -0.430 1.00 0.31 C ATOM 742 C CYS C 51 -5.827 10.974 -0.005 1.00 0.46 C ATOM 743 O CYS C 51 -6.028 12.187 0.074 1.00 0.57 O ATOM 744 CB CYS C 51 -4.454 10.152 -1.941 1.00 0.24 C ATOM 745 SG CYS C 51 -2.840 10.366 -2.736 1.00 0.29 S ATOM 0 H CYS C 51 -3.958 8.408 -0.234 1.00 0.27 H new ATOM 0 HA CYS C 51 -3.711 11.194 -0.218 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.794 9.130 -2.108 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.174 10.811 -2.427 1.00 0.24 H new ATOM 0 HG CYS C 51 -2.540 9.292 -3.404 1.00 0.29 H new