USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 317 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: A 12 CYS SG : rot 169:sc= -4.34! USER MOD Set 1.2: A 15 CYS SG : rot 89:sc= -0.769 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -1.52 X(o=-14,f=-14) USER MOD Set 1.4: A 35 CYS SG : rot -154:sc= -7.29! USER MOD Set 2.1: A 24 CYS SG : rot -75:sc= 1.05 USER MOD Set 2.2: A 26 THR OG1 : rot 67:sc= 1.09 USER MOD Set 2.3: A 27 CYS SG : rot -54:sc= 1.63 USER MOD Set 2.4: A 29 SER OG : rot 75:sc= 1.15 USER MOD Set 2.5: A 49 GLN :FLIP amide:sc= -0.543 F(o=0.48!,f=6) USER MOD Set 2.6: A 50 CYS SG : rot -91:sc= 1.63 USER MOD Single : A 9 MET CE :methyl -155:sc= 0 (180deg=-0.116) USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0.134 (180deg=0.124) USER MOD Single : A 23 CYS SG : rot 39:sc= 0.7 USER MOD Single : A 30 SER OG : rot 175:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0.992 USER MOD Single : A 34 HIS : no HD1:sc= -0.0343 X(o=-0.034,f=-0.5) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -7.960 4.910 -1.788 1.00 0.00 N ATOM 108 CA MET A 9 -7.009 5.634 -0.957 1.00 0.00 C ATOM 109 C MET A 9 -5.909 6.255 -1.807 1.00 0.00 C ATOM 110 O MET A 9 -5.458 5.660 -2.788 1.00 0.00 O ATOM 111 CB MET A 9 -6.400 4.696 0.087 1.00 0.00 C ATOM 112 CG MET A 9 -6.384 5.276 1.490 1.00 0.00 C ATOM 113 SD MET A 9 -6.080 4.027 2.755 1.00 0.00 S ATOM 114 CE MET A 9 -7.113 4.637 4.085 1.00 0.00 C ATOM 0 HA MET A 9 -7.542 6.436 -0.447 1.00 0.00 H new ATOM 0 HB2 MET A 9 -6.962 3.762 0.095 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.379 4.452 -0.208 1.00 0.00 H new ATOM 0 HG2 MET A 9 -5.614 6.045 1.552 1.00 0.00 H new ATOM 0 HG3 MET A 9 -7.339 5.763 1.688 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.727 4.278 5.039 1.00 0.00 H new ATOM 0 HE2 MET A 9 -7.108 5.727 4.079 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.133 4.278 3.948 1.00 0.00 H new ATOM 124 N GLU A 10 -5.494 7.461 -1.438 1.00 0.00 N ATOM 125 CA GLU A 10 -4.452 8.175 -2.168 1.00 0.00 C ATOM 126 C GLU A 10 -3.252 8.431 -1.262 1.00 0.00 C ATOM 127 O GLU A 10 -2.491 9.382 -1.468 1.00 0.00 O ATOM 128 CB GLU A 10 -4.984 9.508 -2.715 1.00 0.00 C ATOM 129 CG GLU A 10 -6.491 9.685 -2.583 1.00 0.00 C ATOM 130 CD GLU A 10 -6.890 10.392 -1.303 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.045 11.095 -0.711 1.00 0.00 O ATOM 132 OE2 GLU A 10 -8.056 10.249 -0.882 1.00 0.00 O ATOM 0 H GLU A 10 -5.865 7.967 -0.634 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.141 7.554 -3.008 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.487 10.325 -2.193 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.711 9.590 -3.767 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.862 10.252 -3.437 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.971 8.707 -2.617 1.00 0.00 H new ATOM 139 N PHE A 11 -3.101 7.591 -0.245 1.00 0.00 N ATOM 140 CA PHE A 11 -2.021 7.736 0.722 1.00 0.00 C ATOM 141 C PHE A 11 -1.832 6.440 1.506 1.00 0.00 C ATOM 142 O PHE A 11 -2.672 5.540 1.439 1.00 0.00 O ATOM 143 CB PHE A 11 -2.314 8.899 1.685 1.00 0.00 C ATOM 144 CG PHE A 11 -3.448 8.639 2.642 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.762 8.637 2.202 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.197 8.401 3.984 1.00 0.00 C ATOM 147 CE1 PHE A 11 -5.801 8.399 3.081 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.233 8.160 4.866 1.00 0.00 C ATOM 149 CZ PHE A 11 -5.537 8.159 4.414 1.00 0.00 C ATOM 0 H PHE A 11 -3.717 6.798 -0.069 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.101 7.955 0.180 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.413 9.117 2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.544 9.790 1.101 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.976 8.824 1.160 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.179 8.404 4.345 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.820 8.401 2.725 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.022 7.973 5.909 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.348 7.971 5.102 1.00 0.00 H new ATOM 159 N CYS A 12 -0.739 6.359 2.254 1.00 0.00 N ATOM 160 CA CYS A 12 -0.461 5.192 3.086 1.00 0.00 C ATOM 161 C CYS A 12 -1.462 5.095 4.228 1.00 0.00 C ATOM 162 O CYS A 12 -1.596 6.020 5.026 1.00 0.00 O ATOM 163 CB CYS A 12 0.946 5.263 3.671 1.00 0.00 C ATOM 164 SG CYS A 12 2.249 4.718 2.553 1.00 0.00 S ATOM 0 H CYS A 12 -0.028 7.089 2.303 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.545 4.311 2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.149 6.291 3.972 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.981 4.654 4.574 1.00 0.00 H new ATOM 0 HG CYS A 12 3.407 5.041 3.046 1.00 0.00 H new ATOM 170 N ARG A 13 -2.145 3.964 4.315 1.00 0.00 N ATOM 171 CA ARG A 13 -3.146 3.747 5.362 1.00 0.00 C ATOM 172 C ARG A 13 -2.529 3.760 6.767 1.00 0.00 C ATOM 173 O ARG A 13 -3.248 3.821 7.765 1.00 0.00 O ATOM 174 CB ARG A 13 -3.872 2.420 5.133 1.00 0.00 C ATOM 175 CG ARG A 13 -2.971 1.204 5.268 1.00 0.00 C ATOM 176 CD ARG A 13 -3.750 -0.020 5.711 1.00 0.00 C ATOM 177 NE ARG A 13 -4.406 -0.676 4.587 1.00 0.00 N ATOM 178 CZ ARG A 13 -5.727 -0.740 4.431 1.00 0.00 C ATOM 179 NH1 ARG A 13 -6.535 -0.207 5.342 1.00 0.00 N ATOM 180 NH2 ARG A 13 -6.235 -1.347 3.370 1.00 0.00 N ATOM 0 H ARG A 13 -2.028 3.178 3.675 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.855 4.572 5.303 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.692 2.336 5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.315 2.425 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.486 1.002 4.313 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.181 1.414 5.989 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.076 -0.723 6.200 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.497 0.271 6.449 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.818 -1.112 3.877 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.144 0.253 6.164 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.546 -0.258 5.219 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.615 -1.764 2.675 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.246 -1.398 3.247 1.00 0.00 H new ATOM 194 N VAL A 14 -1.204 3.662 6.842 1.00 0.00 N ATOM 195 CA VAL A 14 -0.503 3.626 8.123 1.00 0.00 C ATOM 196 C VAL A 14 0.369 4.870 8.293 1.00 0.00 C ATOM 197 O VAL A 14 0.128 5.712 9.155 1.00 0.00 O ATOM 198 CB VAL A 14 0.400 2.375 8.243 1.00 0.00 C ATOM 199 CG1 VAL A 14 0.499 1.923 9.687 1.00 0.00 C ATOM 200 CG2 VAL A 14 -0.101 1.240 7.360 1.00 0.00 C ATOM 0 H VAL A 14 -0.592 3.606 6.028 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.265 3.592 8.901 1.00 0.00 H new ATOM 0 HB VAL A 14 1.396 2.651 7.896 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.138 1.042 9.750 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.925 2.724 10.291 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.495 1.677 10.060 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.556 0.377 7.469 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.113 0.966 7.659 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.106 1.564 6.319 1.00 0.00 H new ATOM 210 N CYS A 15 1.406 4.936 7.477 1.00 0.00 N ATOM 211 CA CYS A 15 2.397 6.006 7.493 1.00 0.00 C ATOM 212 C CYS A 15 1.951 7.297 6.791 1.00 0.00 C ATOM 213 O CYS A 15 2.691 8.281 6.791 1.00 0.00 O ATOM 214 CB CYS A 15 3.674 5.401 6.924 1.00 0.00 C ATOM 215 SG CYS A 15 3.321 3.811 6.099 1.00 0.00 S ATOM 0 H CYS A 15 1.590 4.230 6.765 1.00 0.00 H new ATOM 0 HA CYS A 15 2.556 6.357 8.512 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.125 6.093 6.213 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.398 5.249 7.724 1.00 0.00 H new ATOM 0 HG CYS A 15 3.025 4.026 4.851 1.00 0.00 H new ATOM 220 N LYS A 16 0.658 7.355 6.461 1.00 0.00 N ATOM 221 CA LYS A 16 -0.017 8.596 6.039 1.00 0.00 C ATOM 222 C LYS A 16 0.806 9.443 5.065 1.00 0.00 C ATOM 223 O LYS A 16 0.856 10.670 5.187 1.00 0.00 O ATOM 224 CB LYS A 16 -0.359 9.435 7.271 1.00 0.00 C ATOM 225 CG LYS A 16 -1.850 9.548 7.540 1.00 0.00 C ATOM 226 CD LYS A 16 -2.491 10.647 6.707 1.00 0.00 C ATOM 227 CE LYS A 16 -2.057 12.027 7.165 1.00 0.00 C ATOM 228 NZ LYS A 16 -1.401 12.789 6.072 1.00 0.00 N ATOM 0 H LYS A 16 0.043 6.542 6.477 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.918 8.292 5.507 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.126 8.997 8.143 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.055 10.435 7.144 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.333 8.596 7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.014 9.751 8.598 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.224 10.511 5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.576 10.567 6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.925 12.580 7.524 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.369 11.932 8.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.043 13.692 6.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.609 12.234 5.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.091 12.975 5.316 1.00 0.00 H new ATOM 242 N ASP A 17 1.480 8.795 4.137 1.00 0.00 N ATOM 243 CA ASP A 17 2.336 9.503 3.196 1.00 0.00 C ATOM 244 C ASP A 17 1.820 9.371 1.773 1.00 0.00 C ATOM 245 O ASP A 17 0.941 8.554 1.496 1.00 0.00 O ATOM 246 CB ASP A 17 3.762 8.970 3.274 1.00 0.00 C ATOM 247 CG ASP A 17 3.824 7.479 3.052 1.00 0.00 C ATOM 248 OD1 ASP A 17 3.531 6.723 3.999 1.00 0.00 O ATOM 249 OD2 ASP A 17 4.167 7.045 1.936 1.00 0.00 O ATOM 0 H ASP A 17 1.455 7.783 4.011 1.00 0.00 H new ATOM 0 HA ASP A 17 2.327 10.558 3.469 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.378 9.473 2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.185 9.209 4.250 1.00 0.00 H new ATOM 254 N GLY A 18 2.400 10.157 0.875 1.00 0.00 N ATOM 255 CA GLY A 18 2.027 10.110 -0.522 1.00 0.00 C ATOM 256 C GLY A 18 3.244 10.146 -1.424 1.00 0.00 C ATOM 257 O GLY A 18 4.278 9.564 -1.098 1.00 0.00 O ATOM 0 H GLY A 18 3.131 10.834 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.456 9.202 -0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.376 10.953 -0.754 1.00 0.00 H new ATOM 261 N GLY A 19 3.132 10.843 -2.544 1.00 0.00 N ATOM 262 CA GLY A 19 4.246 10.945 -3.463 1.00 0.00 C ATOM 263 C GLY A 19 4.317 9.758 -4.402 1.00 0.00 C ATOM 264 O GLY A 19 3.358 9.475 -5.121 1.00 0.00 O ATOM 0 H GLY A 19 2.290 11.340 -2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.154 11.862 -4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.176 11.017 -2.899 1.00 0.00 H new ATOM 268 N GLU A 20 5.416 9.022 -4.348 1.00 0.00 N ATOM 269 CA GLU A 20 5.560 7.818 -5.150 1.00 0.00 C ATOM 270 C GLU A 20 5.190 6.598 -4.318 1.00 0.00 C ATOM 271 O GLU A 20 5.981 6.127 -3.497 1.00 0.00 O ATOM 272 CB GLU A 20 6.989 7.689 -5.682 1.00 0.00 C ATOM 273 CG GLU A 20 7.105 7.928 -7.180 1.00 0.00 C ATOM 274 CD GLU A 20 6.135 7.083 -7.981 1.00 0.00 C ATOM 275 OE1 GLU A 20 6.476 5.928 -8.311 1.00 0.00 O ATOM 276 OE2 GLU A 20 5.030 7.574 -8.296 1.00 0.00 O ATOM 0 H GLU A 20 6.220 9.237 -3.758 1.00 0.00 H new ATOM 0 HA GLU A 20 4.886 7.883 -6.004 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.628 8.400 -5.159 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.365 6.692 -5.451 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.924 8.982 -7.391 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.123 7.709 -7.501 1.00 0.00 H new ATOM 283 N LEU A 21 3.958 6.147 -4.468 1.00 0.00 N ATOM 284 CA LEU A 21 3.446 5.050 -3.668 1.00 0.00 C ATOM 285 C LEU A 21 3.336 3.774 -4.487 1.00 0.00 C ATOM 286 O LEU A 21 2.851 3.788 -5.618 1.00 0.00 O ATOM 287 CB LEU A 21 2.074 5.411 -3.096 1.00 0.00 C ATOM 288 CG LEU A 21 2.037 6.669 -2.230 1.00 0.00 C ATOM 289 CD1 LEU A 21 0.769 7.463 -2.500 1.00 0.00 C ATOM 290 CD2 LEU A 21 2.134 6.301 -0.760 1.00 0.00 C ATOM 0 H LEU A 21 3.291 6.526 -5.140 1.00 0.00 H new ATOM 0 HA LEU A 21 4.148 4.876 -2.852 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.376 5.539 -3.923 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.714 4.571 -2.502 1.00 0.00 H new ATOM 0 HG LEU A 21 2.893 7.293 -2.487 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.759 8.356 -1.875 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.739 7.755 -3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.101 6.848 -2.269 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.106 7.208 -0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.296 5.659 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.070 5.772 -0.578 1.00 0.00 H new ATOM 302 N LEU A 22 3.653 2.658 -3.854 1.00 0.00 N ATOM 303 CA LEU A 22 3.436 1.358 -4.456 1.00 0.00 C ATOM 304 C LEU A 22 2.015 0.907 -4.147 1.00 0.00 C ATOM 305 O LEU A 22 1.663 0.681 -2.988 1.00 0.00 O ATOM 306 CB LEU A 22 4.466 0.350 -3.936 1.00 0.00 C ATOM 307 CG LEU A 22 4.056 -1.119 -4.024 1.00 0.00 C ATOM 308 CD1 LEU A 22 4.466 -1.714 -5.362 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.668 -1.909 -2.880 1.00 0.00 C ATOM 0 H LEU A 22 4.063 2.628 -2.920 1.00 0.00 H new ATOM 0 HA LEU A 22 3.562 1.422 -5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.393 0.484 -4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.685 0.586 -2.894 1.00 0.00 H new ATOM 0 HG LEU A 22 2.970 -1.177 -3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.164 -2.761 -5.403 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.980 -1.165 -6.169 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.548 -1.644 -5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.366 -2.954 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.755 -1.840 -2.931 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.323 -1.501 -1.930 1.00 0.00 H new ATOM 321 N CYS A 23 1.168 0.965 -5.159 1.00 0.00 N ATOM 322 CA CYS A 23 -0.249 0.701 -4.988 1.00 0.00 C ATOM 323 C CYS A 23 -0.619 -0.656 -5.574 1.00 0.00 C ATOM 324 O CYS A 23 -0.159 -1.014 -6.665 1.00 0.00 O ATOM 325 CB CYS A 23 -1.061 1.811 -5.658 1.00 0.00 C ATOM 326 SG CYS A 23 -0.331 3.460 -5.489 1.00 0.00 S ATOM 0 H CYS A 23 1.440 1.194 -6.115 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.479 0.682 -3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.169 1.579 -6.718 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.064 1.823 -5.230 1.00 0.00 H new ATOM 0 HG CYS A 23 0.961 3.377 -5.610 1.00 0.00 H new ATOM 332 N CYS A 24 -1.380 -1.437 -4.818 1.00 0.00 N ATOM 333 CA CYS A 24 -1.756 -2.768 -5.229 1.00 0.00 C ATOM 334 C CYS A 24 -2.656 -2.761 -6.463 1.00 0.00 C ATOM 335 O CYS A 24 -3.376 -1.795 -6.721 1.00 0.00 O ATOM 336 CB CYS A 24 -2.474 -3.414 -4.066 1.00 0.00 C ATOM 337 SG CYS A 24 -2.904 -2.229 -2.745 1.00 0.00 S ATOM 0 H CYS A 24 -1.748 -1.160 -3.908 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.860 -3.325 -5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.384 -3.892 -4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.845 -4.201 -3.650 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.835 -1.924 -2.071 1.00 0.00 H new ATOM 342 N ASP A 25 -2.646 -3.866 -7.190 1.00 0.00 N ATOM 343 CA ASP A 25 -3.503 -4.030 -8.359 1.00 0.00 C ATOM 344 C ASP A 25 -4.798 -4.708 -7.961 1.00 0.00 C ATOM 345 O ASP A 25 -5.715 -4.858 -8.767 1.00 0.00 O ATOM 346 CB ASP A 25 -2.811 -4.875 -9.428 1.00 0.00 C ATOM 347 CG ASP A 25 -3.329 -4.580 -10.823 1.00 0.00 C ATOM 348 OD1 ASP A 25 -3.328 -3.400 -11.227 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.746 -5.528 -11.521 1.00 0.00 O ATOM 0 H ASP A 25 -2.050 -4.670 -6.991 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.710 -3.040 -8.765 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.737 -4.690 -9.395 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.959 -5.931 -9.204 1.00 0.00 H new ATOM 354 N THR A 26 -4.808 -5.234 -6.754 1.00 0.00 N ATOM 355 CA THR A 26 -5.921 -6.025 -6.279 1.00 0.00 C ATOM 356 C THR A 26 -6.908 -5.172 -5.490 1.00 0.00 C ATOM 357 O THR A 26 -8.076 -5.538 -5.327 1.00 0.00 O ATOM 358 CB THR A 26 -5.403 -7.178 -5.414 1.00 0.00 C ATOM 359 OG1 THR A 26 -4.233 -6.750 -4.696 1.00 0.00 O ATOM 360 CG2 THR A 26 -5.050 -8.372 -6.286 1.00 0.00 C ATOM 0 H THR A 26 -4.050 -5.126 -6.080 1.00 0.00 H new ATOM 0 HA THR A 26 -6.449 -6.430 -7.142 1.00 0.00 H new ATOM 0 HB THR A 26 -6.182 -7.470 -4.710 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.482 -6.059 -4.047 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.683 -9.185 -5.659 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.937 -8.703 -6.826 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.276 -8.086 -6.999 1.00 0.00 H new ATOM 368 N CYS A 27 -6.443 -4.008 -5.058 1.00 0.00 N ATOM 369 CA CYS A 27 -7.271 -3.070 -4.330 1.00 0.00 C ATOM 370 C CYS A 27 -6.686 -1.663 -4.462 1.00 0.00 C ATOM 371 O CYS A 27 -5.541 -1.507 -4.886 1.00 0.00 O ATOM 372 CB CYS A 27 -7.372 -3.501 -2.864 1.00 0.00 C ATOM 373 SG CYS A 27 -6.454 -2.450 -1.705 1.00 0.00 S ATOM 0 H CYS A 27 -5.484 -3.693 -5.204 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.278 -3.059 -4.747 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.422 -3.510 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.008 -4.524 -2.774 1.00 0.00 H new ATOM 0 HG CYS A 27 -5.215 -2.362 -2.088 1.00 0.00 H new ATOM 378 N PRO A 28 -7.495 -0.617 -4.232 1.00 0.00 N ATOM 379 CA PRO A 28 -7.064 0.764 -4.424 1.00 0.00 C ATOM 380 C PRO A 28 -6.423 1.378 -3.174 1.00 0.00 C ATOM 381 O PRO A 28 -6.856 2.427 -2.691 1.00 0.00 O ATOM 382 CB PRO A 28 -8.371 1.470 -4.765 1.00 0.00 C ATOM 383 CG PRO A 28 -9.405 0.731 -3.991 1.00 0.00 C ATOM 384 CD PRO A 28 -8.927 -0.696 -3.886 1.00 0.00 C ATOM 0 HA PRO A 28 -6.290 0.851 -5.186 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.340 2.522 -4.482 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.575 1.434 -5.835 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.536 1.170 -3.002 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.372 0.780 -4.491 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.074 -1.094 -2.882 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.468 -1.350 -4.570 1.00 0.00 H new ATOM 392 N SER A 29 -5.355 0.759 -2.689 1.00 0.00 N ATOM 393 CA SER A 29 -4.619 1.293 -1.551 1.00 0.00 C ATOM 394 C SER A 29 -3.221 1.730 -1.980 1.00 0.00 C ATOM 395 O SER A 29 -2.786 1.424 -3.091 1.00 0.00 O ATOM 396 CB SER A 29 -4.539 0.252 -0.433 1.00 0.00 C ATOM 397 OG SER A 29 -5.838 -0.161 -0.037 1.00 0.00 O ATOM 0 H SER A 29 -4.980 -0.112 -3.065 1.00 0.00 H new ATOM 0 HA SER A 29 -5.150 2.166 -1.171 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.966 -0.611 -0.773 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.009 0.670 0.422 1.00 0.00 H new ATOM 0 HG SER A 29 -6.214 -0.757 -0.719 1.00 0.00 H new ATOM 403 N SER A 30 -2.560 2.520 -1.143 1.00 0.00 N ATOM 404 CA SER A 30 -1.243 3.048 -1.469 1.00 0.00 C ATOM 405 C SER A 30 -0.281 2.874 -0.299 1.00 0.00 C ATOM 406 O SER A 30 -0.682 2.968 0.867 1.00 0.00 O ATOM 407 CB SER A 30 -1.354 4.526 -1.850 1.00 0.00 C ATOM 408 OG SER A 30 -2.696 4.873 -2.153 1.00 0.00 O ATOM 0 H SER A 30 -2.916 2.809 -0.232 1.00 0.00 H new ATOM 0 HA SER A 30 -0.847 2.489 -2.317 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.991 5.145 -1.030 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.718 4.732 -2.711 1.00 0.00 H new ATOM 0 HG SER A 30 -2.756 5.838 -2.313 1.00 0.00 H new ATOM 414 N TYR A 31 0.965 2.530 -0.610 1.00 0.00 N ATOM 415 CA TYR A 31 1.967 2.274 0.414 1.00 0.00 C ATOM 416 C TYR A 31 3.339 2.806 -0.005 1.00 0.00 C ATOM 417 O TYR A 31 3.544 3.189 -1.155 1.00 0.00 O ATOM 418 CB TYR A 31 2.085 0.770 0.687 1.00 0.00 C ATOM 419 CG TYR A 31 0.835 0.131 1.252 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.524 0.231 2.605 1.00 0.00 C ATOM 421 CD2 TYR A 31 -0.029 -0.581 0.432 1.00 0.00 C ATOM 422 CE1 TYR A 31 -0.615 -0.362 3.117 1.00 0.00 C ATOM 423 CE2 TYR A 31 -1.166 -1.175 0.939 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.455 -1.064 2.280 1.00 0.00 C ATOM 425 OH TYR A 31 -2.590 -1.657 2.786 1.00 0.00 O ATOM 0 H TYR A 31 1.304 2.422 -1.566 1.00 0.00 H new ATOM 0 HA TYR A 31 1.645 2.791 1.318 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.347 0.265 -0.243 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.908 0.604 1.382 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.181 0.779 3.264 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.193 -0.672 -0.621 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.846 -0.275 4.169 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.827 -1.725 0.286 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.072 -2.111 2.063 1.00 0.00 H new ATOM 435 N HIS A 32 4.306 2.600 0.884 1.00 0.00 N ATOM 436 CA HIS A 32 5.720 2.792 0.592 1.00 0.00 C ATOM 437 C HIS A 32 6.188 1.564 -0.184 1.00 0.00 C ATOM 438 O HIS A 32 5.540 1.136 -1.135 1.00 0.00 O ATOM 439 CB HIS A 32 6.540 2.868 1.902 1.00 0.00 C ATOM 440 CG HIS A 32 6.650 4.201 2.585 1.00 0.00 C ATOM 441 ND1 HIS A 32 5.701 4.643 3.478 1.00 0.00 N ATOM 442 CD2 HIS A 32 7.702 5.056 2.609 1.00 0.00 C ATOM 443 CE1 HIS A 32 6.197 5.734 4.033 1.00 0.00 C ATOM 444 NE2 HIS A 32 7.411 6.025 3.536 1.00 0.00 N ATOM 0 H HIS A 32 4.126 2.291 1.839 1.00 0.00 H new ATOM 0 HA HIS A 32 5.860 3.716 0.031 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.104 2.164 2.611 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.550 2.519 1.686 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.599 4.987 2.012 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.692 6.317 4.789 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.002 6.814 3.797 1.00 0.00 H new ATOM 452 N ILE A 33 7.166 0.868 0.381 1.00 0.00 N ATOM 453 CA ILE A 33 7.547 -0.453 -0.090 1.00 0.00 C ATOM 454 C ILE A 33 7.762 -1.391 1.103 1.00 0.00 C ATOM 455 O ILE A 33 8.398 -2.433 0.974 1.00 0.00 O ATOM 456 CB ILE A 33 8.827 -0.406 -0.959 1.00 0.00 C ATOM 457 CG1 ILE A 33 10.022 0.096 -0.146 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.605 0.488 -2.168 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.337 -0.006 -0.887 1.00 0.00 C ATOM 0 H ILE A 33 7.713 1.203 1.174 1.00 0.00 H new ATOM 0 HA ILE A 33 6.736 -0.830 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 33 9.046 -1.418 -1.299 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.851 1.135 0.134 1.00 0.00 H new ATOM 0 HG13 ILE A 33 10.089 -0.477 0.779 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.512 0.514 -2.773 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.782 0.095 -2.765 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.362 1.497 -1.835 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.142 0.367 -0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.530 -1.048 -1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.288 0.589 -1.799 1.00 0.00 H new ATOM 470 N HIS A 34 7.285 -0.981 2.285 1.00 0.00 N ATOM 471 CA HIS A 34 7.541 -1.743 3.507 1.00 0.00 C ATOM 472 C HIS A 34 6.592 -1.374 4.657 1.00 0.00 C ATOM 473 O HIS A 34 6.902 -1.632 5.821 1.00 0.00 O ATOM 474 CB HIS A 34 8.991 -1.517 3.957 1.00 0.00 C ATOM 475 CG HIS A 34 9.277 -0.124 4.440 1.00 0.00 C ATOM 476 ND1 HIS A 34 9.228 0.957 3.592 1.00 0.00 N ATOM 477 CD2 HIS A 34 9.611 0.303 5.681 1.00 0.00 C ATOM 478 CE1 HIS A 34 9.531 2.009 4.330 1.00 0.00 C ATOM 479 NE2 HIS A 34 9.773 1.663 5.603 1.00 0.00 N ATOM 0 H HIS A 34 6.727 -0.137 2.418 1.00 0.00 H new ATOM 0 HA HIS A 34 7.366 -2.792 3.269 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.226 -2.221 4.755 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.657 -1.745 3.125 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.727 -0.310 6.563 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.578 3.021 3.956 1.00 0.00 H new ATOM 0 HE2 HIS A 34 10.028 2.290 6.366 1.00 0.00 H new ATOM 487 N CYS A 35 5.456 -0.752 4.348 1.00 0.00 N ATOM 488 CA CYS A 35 4.512 -0.340 5.386 1.00 0.00 C ATOM 489 C CYS A 35 3.834 -1.554 6.009 1.00 0.00 C ATOM 490 O CYS A 35 3.340 -1.502 7.138 1.00 0.00 O ATOM 491 CB CYS A 35 3.460 0.574 4.775 1.00 0.00 C ATOM 492 SG CYS A 35 4.081 1.510 3.349 1.00 0.00 S ATOM 0 H CYS A 35 5.168 -0.524 3.397 1.00 0.00 H new ATOM 0 HA CYS A 35 5.057 0.191 6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.602 -0.023 4.466 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.106 1.271 5.535 1.00 0.00 H new ATOM 0 HG CYS A 35 3.391 2.604 3.214 1.00 0.00 H new ATOM 497 N LEU A 36 3.806 -2.634 5.250 1.00 0.00 N ATOM 498 CA LEU A 36 3.179 -3.865 5.683 1.00 0.00 C ATOM 499 C LEU A 36 4.191 -4.766 6.380 1.00 0.00 C ATOM 500 O LEU A 36 5.355 -4.399 6.538 1.00 0.00 O ATOM 501 CB LEU A 36 2.567 -4.595 4.486 1.00 0.00 C ATOM 502 CG LEU A 36 2.832 -3.949 3.121 1.00 0.00 C ATOM 503 CD1 LEU A 36 3.719 -4.841 2.270 1.00 0.00 C ATOM 504 CD2 LEU A 36 1.520 -3.657 2.408 1.00 0.00 C ATOM 0 H LEU A 36 4.217 -2.681 4.318 1.00 0.00 H new ATOM 0 HA LEU A 36 2.388 -3.617 6.391 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.951 -5.615 4.468 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.489 -4.663 4.635 1.00 0.00 H new ATOM 0 HG LEU A 36 3.353 -3.005 3.281 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.895 -4.365 1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.671 -4.997 2.777 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.228 -5.802 2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.726 -3.199 1.441 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.972 -4.587 2.259 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.921 -2.976 3.012 1.00 0.00 H new ATOM 516 N ARG A 37 3.728 -5.939 6.798 1.00 0.00 N ATOM 517 CA ARG A 37 4.576 -6.911 7.484 1.00 0.00 C ATOM 518 C ARG A 37 5.757 -7.346 6.607 1.00 0.00 C ATOM 519 O ARG A 37 6.906 -7.244 7.038 1.00 0.00 O ATOM 520 CB ARG A 37 3.758 -8.128 7.925 1.00 0.00 C ATOM 521 CG ARG A 37 2.481 -7.768 8.661 1.00 0.00 C ATOM 522 CD ARG A 37 2.050 -8.883 9.594 1.00 0.00 C ATOM 523 NE ARG A 37 0.727 -9.404 9.255 1.00 0.00 N ATOM 524 CZ ARG A 37 -0.058 -10.045 10.120 1.00 0.00 C ATOM 525 NH1 ARG A 37 0.335 -10.212 11.375 1.00 0.00 N ATOM 526 NH2 ARG A 37 -1.241 -10.500 9.732 1.00 0.00 N ATOM 0 H ARG A 37 2.762 -6.243 6.673 1.00 0.00 H new ATOM 0 HA ARG A 37 4.982 -6.425 8.371 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.506 -8.723 7.047 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.374 -8.755 8.569 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.634 -6.852 9.232 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.688 -7.567 7.941 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.779 -9.692 9.552 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.042 -8.514 10.620 1.00 0.00 H new ATOM 0 HE ARG A 37 0.386 -9.269 8.303 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.239 -9.850 11.679 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.266 -10.703 12.037 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.551 -10.360 8.770 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.841 -10.991 10.395 1.00 0.00 H new ATOM 540 N PRO A 38 5.514 -7.837 5.371 1.00 0.00 N ATOM 541 CA PRO A 38 6.591 -8.238 4.470 1.00 0.00 C ATOM 542 C PRO A 38 7.257 -7.028 3.825 1.00 0.00 C ATOM 543 O PRO A 38 6.812 -6.542 2.783 1.00 0.00 O ATOM 544 CB PRO A 38 5.891 -9.099 3.404 1.00 0.00 C ATOM 545 CG PRO A 38 4.463 -9.207 3.835 1.00 0.00 C ATOM 546 CD PRO A 38 4.205 -8.036 4.737 1.00 0.00 C ATOM 0 HA PRO A 38 7.384 -8.772 4.994 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.968 -8.639 2.419 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.353 -10.084 3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.795 -9.189 2.974 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.285 -10.147 4.357 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.885 -7.156 4.180 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.427 -8.250 5.469 1.00 0.00 H new ATOM 554 N ALA A 39 8.290 -6.514 4.475 1.00 0.00 N ATOM 555 CA ALA A 39 8.992 -5.342 3.981 1.00 0.00 C ATOM 556 C ALA A 39 9.805 -5.682 2.740 1.00 0.00 C ATOM 557 O ALA A 39 10.508 -6.694 2.701 1.00 0.00 O ATOM 558 CB ALA A 39 9.892 -4.763 5.060 1.00 0.00 C ATOM 0 H ALA A 39 8.660 -6.892 5.347 1.00 0.00 H new ATOM 0 HA ALA A 39 8.249 -4.592 3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.409 -3.886 4.671 1.00 0.00 H new ATOM 0 HB2 ALA A 39 9.289 -4.476 5.921 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.624 -5.511 5.363 1.00 0.00 H new ATOM 564 N LEU A 40 9.696 -4.849 1.720 1.00 0.00 N ATOM 565 CA LEU A 40 10.424 -5.074 0.483 1.00 0.00 C ATOM 566 C LEU A 40 11.573 -4.085 0.352 1.00 0.00 C ATOM 567 O LEU A 40 11.438 -2.909 0.692 1.00 0.00 O ATOM 568 CB LEU A 40 9.486 -4.958 -0.720 1.00 0.00 C ATOM 569 CG LEU A 40 8.316 -5.945 -0.733 1.00 0.00 C ATOM 570 CD1 LEU A 40 6.992 -5.201 -0.828 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.460 -6.925 -1.885 1.00 0.00 C ATOM 0 H LEU A 40 9.112 -4.013 1.723 1.00 0.00 H new ATOM 0 HA LEU A 40 10.835 -6.083 0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.086 -3.945 -0.752 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.069 -5.099 -1.630 1.00 0.00 H new ATOM 0 HG LEU A 40 8.329 -6.507 0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.171 -5.918 -0.836 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.885 -4.537 0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.970 -4.614 -1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.620 -7.619 -1.879 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.473 -6.379 -2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.391 -7.481 -1.775 1.00 0.00 H new ATOM 583 N TYR A 41 12.711 -4.565 -0.120 1.00 0.00 N ATOM 584 CA TYR A 41 13.871 -3.708 -0.315 1.00 0.00 C ATOM 585 C TYR A 41 13.856 -3.151 -1.731 1.00 0.00 C ATOM 586 O TYR A 41 14.249 -2.007 -1.974 1.00 0.00 O ATOM 587 CB TYR A 41 15.167 -4.480 -0.057 1.00 0.00 C ATOM 588 CG TYR A 41 15.344 -4.919 1.386 1.00 0.00 C ATOM 589 CD1 TYR A 41 14.613 -4.329 2.410 1.00 0.00 C ATOM 590 CD2 TYR A 41 16.241 -5.926 1.720 1.00 0.00 C ATOM 591 CE1 TYR A 41 14.769 -4.728 3.723 1.00 0.00 C ATOM 592 CE2 TYR A 41 16.404 -6.331 3.033 1.00 0.00 C ATOM 593 CZ TYR A 41 15.666 -5.729 4.029 1.00 0.00 C ATOM 594 OH TYR A 41 15.818 -6.131 5.337 1.00 0.00 O ATOM 0 H TYR A 41 12.858 -5.542 -0.375 1.00 0.00 H new ATOM 0 HA TYR A 41 13.826 -2.884 0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 41 15.188 -5.360 -0.700 1.00 0.00 H new ATOM 0 HB3 TYR A 41 16.013 -3.856 -0.343 1.00 0.00 H new ATOM 0 HD1 TYR A 41 13.910 -3.544 2.175 1.00 0.00 H new ATOM 0 HD2 TYR A 41 16.821 -6.401 0.942 1.00 0.00 H new ATOM 0 HE1 TYR A 41 14.191 -4.258 4.506 1.00 0.00 H new ATOM 0 HE2 TYR A 41 17.106 -7.115 3.276 1.00 0.00 H new ATOM 0 HH TYR A 41 16.487 -6.846 5.384 1.00 0.00 H new ATOM 604 N GLU A 42 13.299 -3.937 -2.640 1.00 0.00 N ATOM 605 CA GLU A 42 13.114 -3.512 -4.017 1.00 0.00 C ATOM 606 C GLU A 42 11.627 -3.421 -4.325 1.00 0.00 C ATOM 607 O GLU A 42 10.873 -4.347 -4.034 1.00 0.00 O ATOM 608 CB GLU A 42 13.794 -4.483 -4.989 1.00 0.00 C ATOM 609 CG GLU A 42 14.481 -5.658 -4.311 1.00 0.00 C ATOM 610 CD GLU A 42 13.599 -6.884 -4.239 1.00 0.00 C ATOM 611 OE1 GLU A 42 13.575 -7.660 -5.216 1.00 0.00 O ATOM 612 OE2 GLU A 42 12.926 -7.082 -3.206 1.00 0.00 O ATOM 0 H GLU A 42 12.965 -4.881 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 42 13.574 -2.532 -4.143 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.048 -4.865 -5.686 1.00 0.00 H new ATOM 0 HB3 GLU A 42 14.530 -3.936 -5.578 1.00 0.00 H new ATOM 0 HG2 GLU A 42 15.394 -5.903 -4.854 1.00 0.00 H new ATOM 0 HG3 GLU A 42 14.778 -5.368 -3.303 1.00 0.00 H new ATOM 619 N VAL A 43 11.198 -2.260 -4.797 1.00 0.00 N ATOM 620 CA VAL A 43 9.785 -2.011 -5.045 1.00 0.00 C ATOM 621 C VAL A 43 9.246 -2.927 -6.149 1.00 0.00 C ATOM 622 O VAL A 43 9.735 -2.914 -7.283 1.00 0.00 O ATOM 623 CB VAL A 43 9.526 -0.526 -5.415 1.00 0.00 C ATOM 624 CG1 VAL A 43 10.536 -0.033 -6.442 1.00 0.00 C ATOM 625 CG2 VAL A 43 8.103 -0.328 -5.922 1.00 0.00 C ATOM 0 H VAL A 43 11.809 -1.474 -5.017 1.00 0.00 H new ATOM 0 HA VAL A 43 9.254 -2.232 -4.119 1.00 0.00 H new ATOM 0 HB VAL A 43 9.648 0.067 -4.509 1.00 0.00 H new ATOM 0 HG11 VAL A 43 10.331 1.010 -6.683 1.00 0.00 H new ATOM 0 HG12 VAL A 43 11.543 -0.120 -6.033 1.00 0.00 H new ATOM 0 HG13 VAL A 43 10.459 -0.636 -7.347 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.949 0.721 -6.174 1.00 0.00 H new ATOM 0 HG22 VAL A 43 7.944 -0.941 -6.809 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.396 -0.622 -5.146 1.00 0.00 H new ATOM 635 N PRO A 44 8.250 -3.765 -5.818 1.00 0.00 N ATOM 636 CA PRO A 44 7.646 -4.702 -6.768 1.00 0.00 C ATOM 637 C PRO A 44 6.629 -4.011 -7.679 1.00 0.00 C ATOM 638 O PRO A 44 5.439 -4.330 -7.657 1.00 0.00 O ATOM 639 CB PRO A 44 6.960 -5.721 -5.858 1.00 0.00 C ATOM 640 CG PRO A 44 6.603 -4.949 -4.633 1.00 0.00 C ATOM 641 CD PRO A 44 7.662 -3.891 -4.470 1.00 0.00 C ATOM 0 HA PRO A 44 8.377 -5.145 -7.444 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.074 -6.144 -6.333 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.624 -6.553 -5.623 1.00 0.00 H new ATOM 0 HG2 PRO A 44 5.616 -4.498 -4.733 1.00 0.00 H new ATOM 0 HG3 PRO A 44 6.568 -5.601 -3.760 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.235 -2.947 -4.131 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.410 -4.185 -3.734 1.00 0.00 H new ATOM 649 N ASP A 45 7.110 -3.036 -8.438 1.00 0.00 N ATOM 650 CA ASP A 45 6.264 -2.241 -9.325 1.00 0.00 C ATOM 651 C ASP A 45 5.559 -3.117 -10.356 1.00 0.00 C ATOM 652 O ASP A 45 6.200 -3.872 -11.093 1.00 0.00 O ATOM 653 CB ASP A 45 7.109 -1.178 -10.029 1.00 0.00 C ATOM 654 CG ASP A 45 6.385 -0.522 -11.189 1.00 0.00 C ATOM 655 OD1 ASP A 45 5.281 0.024 -10.978 1.00 0.00 O ATOM 656 OD2 ASP A 45 6.933 -0.523 -12.314 1.00 0.00 O ATOM 0 H ASP A 45 8.095 -2.772 -8.458 1.00 0.00 H new ATOM 0 HA ASP A 45 5.498 -1.756 -8.720 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.397 -0.413 -9.308 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.029 -1.635 -10.393 1.00 0.00 H new ATOM 661 N GLY A 46 4.239 -3.026 -10.392 1.00 0.00 N ATOM 662 CA GLY A 46 3.465 -3.806 -11.331 1.00 0.00 C ATOM 663 C GLY A 46 2.105 -4.177 -10.784 1.00 0.00 C ATOM 664 O GLY A 46 1.508 -3.418 -10.016 1.00 0.00 O ATOM 0 H GLY A 46 3.688 -2.421 -9.783 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.341 -3.241 -12.255 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.012 -4.714 -11.584 1.00 0.00 H new ATOM 668 N GLU A 47 1.655 -5.382 -11.099 1.00 0.00 N ATOM 669 CA GLU A 47 0.390 -5.886 -10.584 1.00 0.00 C ATOM 670 C GLU A 47 0.597 -6.518 -9.217 1.00 0.00 C ATOM 671 O GLU A 47 0.291 -7.691 -9.000 1.00 0.00 O ATOM 672 CB GLU A 47 -0.216 -6.899 -11.554 1.00 0.00 C ATOM 673 CG GLU A 47 -0.031 -6.524 -13.013 1.00 0.00 C ATOM 674 CD GLU A 47 0.616 -7.629 -13.808 1.00 0.00 C ATOM 675 OE1 GLU A 47 -0.106 -8.559 -14.228 1.00 0.00 O ATOM 676 OE2 GLU A 47 1.847 -7.584 -14.002 1.00 0.00 O ATOM 0 H GLU A 47 2.149 -6.032 -11.711 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.303 -5.051 -10.482 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.236 -7.875 -11.378 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -1.281 -6.999 -11.345 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.000 -6.284 -13.450 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.581 -5.624 -13.080 1.00 0.00 H new ATOM 683 N TRP A 48 1.149 -5.730 -8.312 1.00 0.00 N ATOM 684 CA TRP A 48 1.426 -6.173 -6.958 1.00 0.00 C ATOM 685 C TRP A 48 0.120 -6.394 -6.199 1.00 0.00 C ATOM 686 O TRP A 48 -0.807 -5.596 -6.310 1.00 0.00 O ATOM 687 CB TRP A 48 2.300 -5.123 -6.262 1.00 0.00 C ATOM 688 CG TRP A 48 2.520 -5.361 -4.803 1.00 0.00 C ATOM 689 CD1 TRP A 48 3.229 -6.375 -4.230 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.031 -4.553 -3.728 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.219 -6.242 -2.862 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.483 -5.134 -2.531 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.253 -3.396 -3.664 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.183 -4.591 -1.286 1.00 0.00 C ATOM 695 CZ3 TRP A 48 0.956 -2.859 -2.428 1.00 0.00 C ATOM 696 CH2 TRP A 48 1.417 -3.460 -1.253 1.00 0.00 C ATOM 0 H TRP A 48 1.418 -4.763 -8.496 1.00 0.00 H new ATOM 0 HA TRP A 48 1.961 -7.122 -6.978 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.269 -5.088 -6.761 1.00 0.00 H new ATOM 0 HB3 TRP A 48 1.840 -4.143 -6.391 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.726 -7.167 -4.772 1.00 0.00 H new ATOM 0 HE1 TRP A 48 3.683 -6.865 -2.201 1.00 0.00 H new ATOM 0 HE3 TRP A 48 0.889 -2.929 -4.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.543 -5.048 -0.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.359 -1.961 -2.368 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.162 -3.021 -0.300 1.00 0.00 H new ATOM 707 N GLN A 49 0.021 -7.511 -5.499 1.00 0.00 N ATOM 708 CA GLN A 49 -1.188 -7.841 -4.760 1.00 0.00 C ATOM 709 C GLN A 49 -0.978 -7.590 -3.274 1.00 0.00 C ATOM 710 O GLN A 49 0.115 -7.806 -2.746 1.00 0.00 O ATOM 711 CB GLN A 49 -1.594 -9.301 -5.019 1.00 0.00 C ATOM 712 CG GLN A 49 -1.921 -10.106 -3.765 1.00 0.00 C ATOM 713 CD GLN A 49 -3.406 -10.131 -3.449 1.00 0.00 C ATOM 714 OE1 GLN A 49 -3.892 -9.082 -2.808 1.00 0.00 O flip ATOM 715 NE2 GLN A 49 -4.104 -11.092 -3.764 1.00 0.00 N flip ATOM 0 H GLN A 49 0.764 -8.206 -5.426 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.999 -7.199 -5.105 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.463 -9.310 -5.677 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.785 -9.799 -5.553 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.565 -11.128 -3.892 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.381 -9.684 -2.917 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.690 -11.883 -4.258 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.097 -11.099 -3.531 1.00 0.00 H new ATOM 724 N CYS A 50 -2.002 -7.055 -2.625 1.00 0.00 N ATOM 725 CA CYS A 50 -1.920 -6.709 -1.222 1.00 0.00 C ATOM 726 C CYS A 50 -1.657 -7.908 -0.316 1.00 0.00 C ATOM 727 O CYS A 50 -2.538 -8.745 -0.108 1.00 0.00 O ATOM 728 CB CYS A 50 -3.212 -6.074 -0.757 1.00 0.00 C ATOM 729 SG CYS A 50 -4.309 -5.460 -2.060 1.00 0.00 S ATOM 0 H CYS A 50 -2.904 -6.852 -3.056 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.079 -6.020 -1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.760 -6.805 -0.163 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.968 -5.244 -0.094 1.00 0.00 H new ATOM 0 HG CYS A 50 -4.035 -4.213 -2.306 1.00 0.00 H new ATOM 734 N PRO A 51 -0.557 -7.851 0.435 1.00 0.00 N ATOM 735 CA PRO A 51 -0.300 -8.756 1.529 1.00 0.00 C ATOM 736 C PRO A 51 -0.838 -8.177 2.840 1.00 0.00 C ATOM 737 O PRO A 51 -0.359 -8.515 3.925 1.00 0.00 O ATOM 738 CB PRO A 51 1.227 -8.806 1.546 1.00 0.00 C ATOM 739 CG PRO A 51 1.673 -7.475 1.009 1.00 0.00 C ATOM 740 CD PRO A 51 0.464 -6.804 0.393 1.00 0.00 C ATOM 0 HA PRO A 51 -0.772 -9.733 1.419 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.604 -8.969 2.556 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.601 -9.624 0.930 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.088 -6.859 1.807 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.459 -7.606 0.265 1.00 0.00 H new ATOM 0 HD2 PRO A 51 0.161 -5.923 0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.662 -6.475 -0.627 1.00 0.00 H new ATOM 748 N ARG A 52 -1.723 -7.181 2.723 1.00 0.00 N ATOM 749 CA ARG A 52 -2.195 -6.454 3.894 1.00 0.00 C ATOM 750 C ARG A 52 -3.649 -5.993 3.771 1.00 0.00 C ATOM 751 O ARG A 52 -4.417 -6.153 4.715 1.00 0.00 O ATOM 752 CB ARG A 52 -1.300 -5.247 4.172 1.00 0.00 C ATOM 753 CG ARG A 52 -1.228 -4.880 5.646 1.00 0.00 C ATOM 754 CD ARG A 52 -0.804 -6.069 6.493 1.00 0.00 C ATOM 755 NE ARG A 52 -1.876 -6.535 7.369 1.00 0.00 N ATOM 756 CZ ARG A 52 -1.858 -6.422 8.697 1.00 0.00 C ATOM 757 NH1 ARG A 52 -0.825 -5.850 9.308 1.00 0.00 N ATOM 758 NH2 ARG A 52 -2.871 -6.889 9.409 1.00 0.00 N ATOM 0 H ARG A 52 -2.120 -6.867 1.838 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.147 -7.156 4.726 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -0.295 -5.457 3.807 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.671 -4.391 3.609 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -0.521 -4.062 5.785 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.201 -4.521 5.981 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -0.491 -6.884 5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 52 0.061 -5.793 7.096 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.689 -6.974 6.937 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -0.041 -5.495 8.760 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.816 -5.766 10.325 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.661 -7.333 8.941 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.862 -6.805 10.425 1.00 0.00 H new