USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -140:sc= 1.26 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 21 THR OG1 : rot 119:sc= 0.487 USER MOD Single : A 26 SER OG : rot 180:sc= 0.667 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 60 SER OG : rot -58:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.260 -9.370 0.786 1.00 0.00 N ATOM 83 CA CYS A 9 3.201 -8.449 0.157 1.00 0.00 C ATOM 84 C CYS A 9 3.192 -7.097 0.863 1.00 0.00 C ATOM 85 O CYS A 9 2.144 -6.617 1.295 1.00 0.00 O ATOM 86 CB CYS A 9 2.858 -8.268 -1.322 1.00 0.00 C ATOM 87 SG CYS A 9 3.637 -9.481 -2.414 1.00 0.00 S ATOM 0 HA CYS A 9 4.200 -8.876 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.776 -8.328 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.159 -7.268 -1.634 1.00 0.00 H new ATOM 0 HG CYS A 9 3.285 -9.247 -3.643 1.00 0.00 H new ATOM 93 N PHE A 10 4.368 -6.489 0.979 1.00 0.00 N ATOM 94 CA PHE A 10 4.497 -5.193 1.635 1.00 0.00 C ATOM 95 C PHE A 10 5.106 -4.162 0.688 1.00 0.00 C ATOM 96 O PHE A 10 5.787 -4.513 -0.275 1.00 0.00 O ATOM 97 CB PHE A 10 5.358 -5.318 2.893 1.00 0.00 C ATOM 98 CG PHE A 10 4.750 -6.194 3.951 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.639 -7.561 3.756 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.291 -5.651 5.140 1.00 0.00 C ATOM 101 CE1 PHE A 10 4.079 -8.370 4.727 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.731 -6.454 6.115 1.00 0.00 C ATOM 103 CZ PHE A 10 3.626 -7.816 5.909 1.00 0.00 C ATOM 0 H PHE A 10 5.245 -6.873 0.627 1.00 0.00 H new ATOM 0 HA PHE A 10 3.500 -4.856 1.918 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.334 -5.718 2.618 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.527 -4.324 3.308 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.994 -8.000 2.835 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.372 -4.587 5.307 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.996 -9.434 4.562 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.376 -6.018 7.037 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.191 -8.446 6.670 1.00 0.00 H new ATOM 113 N VAL A 11 4.854 -2.887 0.970 1.00 0.00 N ATOM 114 CA VAL A 11 5.377 -1.805 0.146 1.00 0.00 C ATOM 115 C VAL A 11 5.840 -0.634 1.005 1.00 0.00 C ATOM 116 O VAL A 11 5.293 -0.383 2.079 1.00 0.00 O ATOM 117 CB VAL A 11 4.323 -1.305 -0.860 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.837 -2.449 -1.737 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.159 -0.651 -0.129 1.00 0.00 C ATOM 0 H VAL A 11 4.291 -2.579 1.763 1.00 0.00 H new ATOM 0 HA VAL A 11 6.228 -2.208 -0.402 1.00 0.00 H new ATOM 0 HB VAL A 11 4.785 -0.557 -1.504 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.093 -2.077 -2.441 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.679 -2.869 -2.287 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.390 -3.222 -1.112 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.423 -0.303 -0.854 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.695 -1.377 0.539 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.524 0.196 0.452 1.00 0.00 H new ATOM 129 N LYS A 12 6.851 0.082 0.525 1.00 0.00 N ATOM 130 CA LYS A 12 7.387 1.230 1.247 1.00 0.00 C ATOM 131 C LYS A 12 6.973 2.536 0.578 1.00 0.00 C ATOM 132 O LYS A 12 7.186 2.726 -0.619 1.00 0.00 O ATOM 133 CB LYS A 12 8.914 1.144 1.321 1.00 0.00 C ATOM 134 CG LYS A 12 9.572 2.421 1.814 1.00 0.00 C ATOM 135 CD LYS A 12 11.086 2.335 1.731 1.00 0.00 C ATOM 136 CE LYS A 12 11.750 3.505 2.441 1.00 0.00 C ATOM 137 NZ LYS A 12 11.934 3.240 3.895 1.00 0.00 N ATOM 0 H LYS A 12 7.316 -0.113 -0.362 1.00 0.00 H new ATOM 0 HA LYS A 12 6.978 1.215 2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.192 0.323 1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.304 0.902 0.332 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.221 3.265 1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.273 2.611 2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.423 1.399 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.394 2.320 0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.719 3.705 1.983 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.144 4.401 2.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.389 4.061 4.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.008 3.074 4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.534 2.400 4.022 1.00 0.00 H new ATOM 151 N ALA A 13 6.382 3.434 1.359 1.00 0.00 N ATOM 152 CA ALA A 13 5.941 4.724 0.842 1.00 0.00 C ATOM 153 C ALA A 13 7.131 5.629 0.538 1.00 0.00 C ATOM 154 O ALA A 13 7.711 6.233 1.442 1.00 0.00 O ATOM 155 CB ALA A 13 5.003 5.397 1.833 1.00 0.00 C ATOM 0 H ALA A 13 6.197 3.292 2.352 1.00 0.00 H new ATOM 0 HA ALA A 13 5.403 4.550 -0.090 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.682 6.359 1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.132 4.763 1.997 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.523 5.552 2.779 1.00 0.00 H new ATOM 161 N LEU A 14 7.490 5.718 -0.738 1.00 0.00 N ATOM 162 CA LEU A 14 8.611 6.550 -1.160 1.00 0.00 C ATOM 163 C LEU A 14 8.431 7.989 -0.688 1.00 0.00 C ATOM 164 O LEU A 14 9.380 8.625 -0.229 1.00 0.00 O ATOM 165 CB LEU A 14 8.752 6.514 -2.683 1.00 0.00 C ATOM 166 CG LEU A 14 9.102 5.157 -3.294 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.934 5.192 -4.805 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.522 4.756 -2.922 1.00 0.00 C ATOM 0 H LEU A 14 7.021 5.225 -1.498 1.00 0.00 H new ATOM 0 HA LEU A 14 9.518 6.151 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.815 6.857 -3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.521 7.230 -2.973 1.00 0.00 H new ATOM 0 HG LEU A 14 8.417 4.411 -2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 14 9.188 4.217 -5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.900 5.434 -5.051 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.594 5.950 -5.227 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.755 3.788 -3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.221 5.504 -3.296 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.609 4.689 -1.838 1.00 0.00 H new ATOM 180 N TYR A 15 7.208 8.494 -0.802 1.00 0.00 N ATOM 181 CA TYR A 15 6.903 9.858 -0.387 1.00 0.00 C ATOM 182 C TYR A 15 5.731 9.882 0.589 1.00 0.00 C ATOM 183 O TYR A 15 4.986 8.908 0.705 1.00 0.00 O ATOM 184 CB TYR A 15 6.584 10.726 -1.606 1.00 0.00 C ATOM 185 CG TYR A 15 7.519 10.497 -2.773 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.358 9.402 -3.613 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.563 11.376 -3.034 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.210 9.189 -4.679 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.418 11.172 -4.100 1.00 0.00 C ATOM 190 CZ TYR A 15 9.238 10.077 -4.919 1.00 0.00 C ATOM 191 OH TYR A 15 10.089 9.869 -5.980 1.00 0.00 O ATOM 0 H TYR A 15 6.412 7.979 -1.178 1.00 0.00 H new ATOM 0 HA TYR A 15 7.781 10.261 0.118 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.561 10.527 -1.926 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.628 11.776 -1.316 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.553 8.706 -3.429 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.709 12.233 -2.393 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.072 8.332 -5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.223 11.866 -4.291 1.00 0.00 H new ATOM 0 HH TYR A 15 10.757 10.586 -6.009 1.00 0.00 H new ATOM 201 N ASP A 16 5.573 11.001 1.287 1.00 0.00 N ATOM 202 CA ASP A 16 4.490 11.154 2.252 1.00 0.00 C ATOM 203 C ASP A 16 3.168 11.435 1.545 1.00 0.00 C ATOM 204 O ASP A 16 3.037 12.422 0.821 1.00 0.00 O ATOM 205 CB ASP A 16 4.808 12.284 3.232 1.00 0.00 C ATOM 206 CG ASP A 16 4.940 13.628 2.544 1.00 0.00 C ATOM 207 OD1 ASP A 16 5.595 13.689 1.482 1.00 0.00 O ATOM 208 OD2 ASP A 16 4.388 14.618 3.066 1.00 0.00 O ATOM 0 H ASP A 16 6.181 11.816 1.203 1.00 0.00 H new ATOM 0 HA ASP A 16 4.394 10.220 2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.021 12.340 3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.736 12.055 3.757 1.00 0.00 H new ATOM 213 N TYR A 17 2.191 10.560 1.758 1.00 0.00 N ATOM 214 CA TYR A 17 0.880 10.711 1.139 1.00 0.00 C ATOM 215 C TYR A 17 -0.151 11.189 2.157 1.00 0.00 C ATOM 216 O TYR A 17 -0.224 10.672 3.271 1.00 0.00 O ATOM 217 CB TYR A 17 0.428 9.387 0.521 1.00 0.00 C ATOM 218 CG TYR A 17 -0.856 9.494 -0.269 1.00 0.00 C ATOM 219 CD1 TYR A 17 -0.987 10.418 -1.298 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.939 8.670 0.013 1.00 0.00 C ATOM 221 CE1 TYR A 17 -2.159 10.520 -2.022 1.00 0.00 C ATOM 222 CE2 TYR A 17 -3.114 8.764 -0.706 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.219 9.691 -1.723 1.00 0.00 C ATOM 224 OH TYR A 17 -4.388 9.788 -2.443 1.00 0.00 O ATOM 0 H TYR A 17 2.283 9.738 2.355 1.00 0.00 H new ATOM 0 HA TYR A 17 0.962 11.461 0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.216 9.013 -0.132 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.296 8.652 1.315 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.158 11.068 -1.536 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.860 7.944 0.808 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.244 11.245 -2.818 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.946 8.116 -0.474 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.153 9.701 -1.837 1.00 0.00 H new ATOM 234 N GLU A 18 -0.947 12.179 1.763 1.00 0.00 N ATOM 235 CA GLU A 18 -1.974 12.727 2.641 1.00 0.00 C ATOM 236 C GLU A 18 -3.369 12.373 2.133 1.00 0.00 C ATOM 237 O GLU A 18 -3.916 13.054 1.266 1.00 0.00 O ATOM 238 CB GLU A 18 -1.828 14.246 2.748 1.00 0.00 C ATOM 239 CG GLU A 18 -1.420 14.911 1.444 1.00 0.00 C ATOM 240 CD GLU A 18 0.074 14.837 1.194 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.847 15.062 2.149 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.470 14.555 0.044 1.00 0.00 O ATOM 0 H GLU A 18 -0.900 12.617 0.843 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.843 12.287 3.630 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.774 14.671 3.082 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.086 14.478 3.512 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.947 14.435 0.617 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.731 15.956 1.460 1.00 0.00 H new ATOM 249 N GLY A 19 -3.938 11.303 2.679 1.00 0.00 N ATOM 250 CA GLY A 19 -5.263 10.877 2.268 1.00 0.00 C ATOM 251 C GLY A 19 -6.296 11.979 2.407 1.00 0.00 C ATOM 252 O GLY A 19 -6.547 12.466 3.509 1.00 0.00 O ATOM 0 H GLY A 19 -3.505 10.724 3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.229 10.544 1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.568 10.020 2.868 1.00 0.00 H new ATOM 256 N GLN A 20 -6.893 12.372 1.287 1.00 0.00 N ATOM 257 CA GLN A 20 -7.902 13.425 1.289 1.00 0.00 C ATOM 258 C GLN A 20 -9.031 13.095 2.260 1.00 0.00 C ATOM 259 O GLN A 20 -9.444 13.936 3.059 1.00 0.00 O ATOM 260 CB GLN A 20 -8.465 13.624 -0.119 1.00 0.00 C ATOM 261 CG GLN A 20 -7.626 14.551 -0.984 1.00 0.00 C ATOM 262 CD GLN A 20 -7.933 16.015 -0.739 1.00 0.00 C ATOM 263 OE1 GLN A 20 -9.064 16.464 -0.928 1.00 0.00 O ATOM 264 NE2 GLN A 20 -6.925 16.768 -0.314 1.00 0.00 N ATOM 0 H GLN A 20 -6.696 11.978 0.367 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.426 14.349 1.615 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.544 12.654 -0.610 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.475 14.026 -0.044 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.570 14.368 -0.788 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.800 14.318 -2.034 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.004 16.354 -0.171 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.072 17.761 -0.131 1.00 0.00 H new ATOM 273 N THR A 21 -9.529 11.864 2.184 1.00 0.00 N ATOM 274 CA THR A 21 -10.612 11.423 3.054 1.00 0.00 C ATOM 275 C THR A 21 -10.199 10.204 3.871 1.00 0.00 C ATOM 276 O THR A 21 -9.217 9.534 3.551 1.00 0.00 O ATOM 277 CB THR A 21 -11.878 11.080 2.246 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.575 10.088 1.259 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.440 12.321 1.569 1.00 0.00 C ATOM 0 H THR A 21 -9.199 11.155 1.529 1.00 0.00 H new ATOM 0 HA THR A 21 -10.833 12.251 3.728 1.00 0.00 H new ATOM 0 HB THR A 21 -12.628 10.690 2.934 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.110 9.284 1.428 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.333 12.054 1.004 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.696 13.063 2.325 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.693 12.736 0.892 1.00 0.00 H new ATOM 287 N ASP A 22 -10.954 9.922 4.927 1.00 0.00 N ATOM 288 CA ASP A 22 -10.667 8.781 5.789 1.00 0.00 C ATOM 289 C ASP A 22 -10.425 7.522 4.963 1.00 0.00 C ATOM 290 O ASP A 22 -9.438 6.815 5.165 1.00 0.00 O ATOM 291 CB ASP A 22 -11.821 8.551 6.767 1.00 0.00 C ATOM 292 CG ASP A 22 -12.047 9.736 7.685 1.00 0.00 C ATOM 293 OD1 ASP A 22 -11.078 10.172 8.339 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.194 10.226 7.749 1.00 0.00 O ATOM 0 H ASP A 22 -11.769 10.468 5.207 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.761 9.002 6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.734 8.350 6.206 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.614 7.665 7.367 1.00 0.00 H new ATOM 299 N ASP A 23 -11.332 7.248 4.032 1.00 0.00 N ATOM 300 CA ASP A 23 -11.218 6.074 3.175 1.00 0.00 C ATOM 301 C ASP A 23 -9.775 5.871 2.721 1.00 0.00 C ATOM 302 O ASP A 23 -9.277 4.747 2.691 1.00 0.00 O ATOM 303 CB ASP A 23 -12.133 6.214 1.957 1.00 0.00 C ATOM 304 CG ASP A 23 -13.446 6.893 2.295 1.00 0.00 C ATOM 305 OD1 ASP A 23 -13.461 8.138 2.391 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.457 6.180 2.464 1.00 0.00 O ATOM 0 H ASP A 23 -12.155 7.823 3.852 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.525 5.202 3.752 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.620 6.786 1.184 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.334 5.226 1.542 1.00 0.00 H new ATOM 311 N GLU A 24 -9.111 6.968 2.368 1.00 0.00 N ATOM 312 CA GLU A 24 -7.727 6.909 1.914 1.00 0.00 C ATOM 313 C GLU A 24 -6.788 6.585 3.073 1.00 0.00 C ATOM 314 O GLU A 24 -7.216 6.477 4.223 1.00 0.00 O ATOM 315 CB GLU A 24 -7.321 8.236 1.270 1.00 0.00 C ATOM 316 CG GLU A 24 -7.918 8.450 -0.111 1.00 0.00 C ATOM 317 CD GLU A 24 -7.540 9.791 -0.708 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.332 10.109 -0.735 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.451 10.523 -1.148 1.00 0.00 O ATOM 0 H GLU A 24 -9.509 7.907 2.388 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.648 6.115 1.172 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.628 9.055 1.920 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.234 8.277 1.197 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.583 7.653 -0.775 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.004 8.377 -0.049 1.00 0.00 H new ATOM 326 N LEU A 25 -5.506 6.431 2.762 1.00 0.00 N ATOM 327 CA LEU A 25 -4.505 6.119 3.776 1.00 0.00 C ATOM 328 C LEU A 25 -3.409 7.180 3.805 1.00 0.00 C ATOM 329 O LEU A 25 -2.858 7.545 2.767 1.00 0.00 O ATOM 330 CB LEU A 25 -3.891 4.743 3.509 1.00 0.00 C ATOM 331 CG LEU A 25 -3.408 3.974 4.739 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.588 3.539 5.594 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.577 2.769 4.322 1.00 0.00 C ATOM 0 H LEU A 25 -5.135 6.517 1.816 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.000 6.107 4.747 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.630 4.132 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.048 4.869 2.830 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.779 4.636 5.334 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.225 2.993 6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.143 4.418 5.922 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.243 2.894 5.009 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.242 2.233 5.210 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.183 2.105 3.705 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.711 3.104 3.752 1.00 0.00 H new ATOM 345 N SER A 26 -3.098 7.669 5.001 1.00 0.00 N ATOM 346 CA SER A 26 -2.069 8.690 5.165 1.00 0.00 C ATOM 347 C SER A 26 -0.834 8.112 5.849 1.00 0.00 C ATOM 348 O SER A 26 -0.891 7.692 7.006 1.00 0.00 O ATOM 349 CB SER A 26 -2.613 9.866 5.977 1.00 0.00 C ATOM 350 OG SER A 26 -3.598 10.578 5.248 1.00 0.00 O ATOM 0 H SER A 26 -3.543 7.375 5.870 1.00 0.00 H new ATOM 0 HA SER A 26 -1.782 9.044 4.175 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.041 9.500 6.910 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.796 10.537 6.242 1.00 0.00 H new ATOM 0 HG SER A 26 -3.931 11.324 5.790 1.00 0.00 H new ATOM 356 N PHE A 27 0.281 8.093 5.127 1.00 0.00 N ATOM 357 CA PHE A 27 1.530 7.565 5.663 1.00 0.00 C ATOM 358 C PHE A 27 2.693 8.506 5.360 1.00 0.00 C ATOM 359 O PHE A 27 2.749 9.146 4.309 1.00 0.00 O ATOM 360 CB PHE A 27 1.816 6.180 5.080 1.00 0.00 C ATOM 361 CG PHE A 27 1.266 5.987 3.695 1.00 0.00 C ATOM 362 CD1 PHE A 27 1.868 6.596 2.606 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.147 5.197 3.484 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.363 6.421 1.331 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.362 5.019 2.211 1.00 0.00 C ATOM 366 CZ PHE A 27 0.248 5.630 1.133 1.00 0.00 C ATOM 0 H PHE A 27 0.345 8.437 4.169 1.00 0.00 H new ATOM 0 HA PHE A 27 1.425 7.481 6.745 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.894 6.019 5.060 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.392 5.422 5.739 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.741 7.214 2.755 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.333 4.715 4.323 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.840 6.903 0.490 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.236 4.403 2.060 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.146 5.490 0.137 1.00 0.00 H new ATOM 376 N PRO A 28 3.643 8.594 6.302 1.00 0.00 N ATOM 377 CA PRO A 28 4.822 9.454 6.159 1.00 0.00 C ATOM 378 C PRO A 28 5.787 8.943 5.095 1.00 0.00 C ATOM 379 O PRO A 28 5.540 7.917 4.463 1.00 0.00 O ATOM 380 CB PRO A 28 5.473 9.396 7.543 1.00 0.00 C ATOM 381 CG PRO A 28 5.024 8.097 8.119 1.00 0.00 C ATOM 382 CD PRO A 28 3.641 7.861 7.579 1.00 0.00 C ATOM 0 HA PRO A 28 4.555 10.461 5.840 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.560 9.443 7.472 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.158 10.234 8.164 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.698 7.289 7.833 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.016 8.135 9.208 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.443 6.799 7.432 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.875 8.238 8.257 1.00 0.00 H new ATOM 390 N GLU A 29 6.885 9.667 4.902 1.00 0.00 N ATOM 391 CA GLU A 29 7.887 9.285 3.913 1.00 0.00 C ATOM 392 C GLU A 29 8.760 8.147 4.434 1.00 0.00 C ATOM 393 O GLU A 29 9.636 8.355 5.272 1.00 0.00 O ATOM 394 CB GLU A 29 8.761 10.487 3.550 1.00 0.00 C ATOM 395 CG GLU A 29 9.905 10.146 2.611 1.00 0.00 C ATOM 396 CD GLU A 29 10.673 11.372 2.157 1.00 0.00 C ATOM 397 OE1 GLU A 29 10.029 12.407 1.884 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.916 11.298 2.074 1.00 0.00 O ATOM 0 H GLU A 29 7.103 10.520 5.417 1.00 0.00 H new ATOM 0 HA GLU A 29 7.366 8.940 3.020 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.138 11.252 3.087 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.169 10.918 4.464 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.588 9.459 3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.511 9.625 1.738 1.00 0.00 H new ATOM 405 N GLY A 30 8.512 6.941 3.931 1.00 0.00 N ATOM 406 CA GLY A 30 9.282 5.787 4.357 1.00 0.00 C ATOM 407 C GLY A 30 8.522 4.910 5.332 1.00 0.00 C ATOM 408 O GLY A 30 9.058 4.508 6.364 1.00 0.00 O ATOM 0 H GLY A 30 7.792 6.743 3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.560 5.197 3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.208 6.124 4.822 1.00 0.00 H new ATOM 412 N ALA A 31 7.268 4.614 5.005 1.00 0.00 N ATOM 413 CA ALA A 31 6.433 3.779 5.859 1.00 0.00 C ATOM 414 C ALA A 31 6.157 2.429 5.206 1.00 0.00 C ATOM 415 O ALA A 31 6.146 2.312 3.980 1.00 0.00 O ATOM 416 CB ALA A 31 5.126 4.490 6.178 1.00 0.00 C ATOM 0 H ALA A 31 6.809 4.940 4.155 1.00 0.00 H new ATOM 0 HA ALA A 31 6.973 3.600 6.789 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.512 3.854 6.817 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.338 5.426 6.694 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.590 4.699 5.252 1.00 0.00 H new ATOM 422 N ILE A 32 5.935 1.412 6.032 1.00 0.00 N ATOM 423 CA ILE A 32 5.659 0.070 5.534 1.00 0.00 C ATOM 424 C ILE A 32 4.165 -0.235 5.575 1.00 0.00 C ATOM 425 O ILE A 32 3.534 -0.154 6.629 1.00 0.00 O ATOM 426 CB ILE A 32 6.413 -0.999 6.347 1.00 0.00 C ATOM 427 CG1 ILE A 32 7.910 -0.684 6.380 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.169 -2.381 5.759 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.485 -0.342 5.023 1.00 0.00 C ATOM 0 H ILE A 32 5.941 1.492 7.049 1.00 0.00 H new ATOM 0 HA ILE A 32 6.005 0.039 4.501 1.00 0.00 H new ATOM 0 HB ILE A 32 6.037 -0.989 7.370 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.083 0.150 7.060 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.445 -1.542 6.787 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.708 -3.126 6.344 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.102 -2.603 5.783 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.521 -2.405 4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.550 -0.130 5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.344 -1.184 4.345 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.976 0.535 4.623 1.00 0.00 H new ATOM 441 N ILE A 33 3.607 -0.588 4.422 1.00 0.00 N ATOM 442 CA ILE A 33 2.188 -0.908 4.328 1.00 0.00 C ATOM 443 C ILE A 33 1.978 -2.375 3.970 1.00 0.00 C ATOM 444 O ILE A 33 2.604 -2.895 3.046 1.00 0.00 O ATOM 445 CB ILE A 33 1.481 -0.030 3.279 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.672 1.452 3.610 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.001 -0.376 3.208 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.683 2.347 2.390 1.00 0.00 C ATOM 0 H ILE A 33 4.115 -0.660 3.541 1.00 0.00 H new ATOM 0 HA ILE A 33 1.755 -0.709 5.308 1.00 0.00 H new ATOM 0 HB ILE A 33 1.927 -0.226 2.304 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.873 1.773 4.279 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.610 1.577 4.151 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.484 0.253 2.462 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.115 -1.424 2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.459 -0.206 4.181 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.822 3.383 2.700 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.499 2.053 1.730 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.735 2.251 1.860 1.00 0.00 H new ATOM 460 N ARG A 34 1.093 -3.038 4.707 1.00 0.00 N ATOM 461 CA ARG A 34 0.800 -4.446 4.468 1.00 0.00 C ATOM 462 C ARG A 34 -0.335 -4.601 3.460 1.00 0.00 C ATOM 463 O ARG A 34 -1.508 -4.451 3.804 1.00 0.00 O ATOM 464 CB ARG A 34 0.431 -5.142 5.779 1.00 0.00 C ATOM 465 CG ARG A 34 0.170 -6.632 5.625 1.00 0.00 C ATOM 466 CD ARG A 34 -0.231 -7.267 6.947 1.00 0.00 C ATOM 467 NE ARG A 34 0.913 -7.441 7.839 1.00 0.00 N ATOM 468 CZ ARG A 34 0.920 -8.281 8.868 1.00 0.00 C ATOM 469 NH1 ARG A 34 -0.148 -9.020 9.133 1.00 0.00 N ATOM 470 NH2 ARG A 34 1.999 -8.384 9.634 1.00 0.00 N ATOM 0 H ARG A 34 0.566 -2.622 5.475 1.00 0.00 H new ATOM 0 HA ARG A 34 1.695 -4.913 4.057 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.237 -4.995 6.498 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.458 -4.667 6.195 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.619 -6.790 4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.065 -7.122 5.242 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.981 -6.645 7.436 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.694 -8.235 6.758 1.00 0.00 H new ATOM 0 HE ARG A 34 1.751 -6.888 7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.979 -8.945 8.546 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.139 -9.664 9.924 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.823 -7.818 9.433 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.004 -9.029 10.424 1.00 0.00 H new ATOM 484 N ILE A 35 0.022 -4.901 2.216 1.00 0.00 N ATOM 485 CA ILE A 35 -0.967 -5.077 1.159 1.00 0.00 C ATOM 486 C ILE A 35 -1.963 -6.174 1.516 1.00 0.00 C ATOM 487 O ILE A 35 -1.578 -7.306 1.813 1.00 0.00 O ATOM 488 CB ILE A 35 -0.299 -5.422 -0.185 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.692 -4.326 -0.583 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.352 -5.611 -1.266 1.00 0.00 C ATOM 491 CD1 ILE A 35 0.055 -2.962 -0.734 1.00 0.00 C ATOM 0 H ILE A 35 0.988 -5.027 1.915 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.495 -4.129 1.059 1.00 0.00 H new ATOM 0 HB ILE A 35 0.249 -6.357 -0.073 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.480 -4.269 0.168 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.168 -4.602 -1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.865 -5.854 -2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.022 -6.423 -0.983 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.925 -4.691 -1.380 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.816 -2.234 -1.017 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.713 -3.003 -1.506 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.397 -2.665 0.212 1.00 0.00 H new ATOM 503 N LEU A 36 -3.247 -5.834 1.483 1.00 0.00 N ATOM 504 CA LEU A 36 -4.301 -6.791 1.801 1.00 0.00 C ATOM 505 C LEU A 36 -4.967 -7.309 0.530 1.00 0.00 C ATOM 506 O LEU A 36 -5.151 -8.514 0.361 1.00 0.00 O ATOM 507 CB LEU A 36 -5.346 -6.145 2.712 1.00 0.00 C ATOM 508 CG LEU A 36 -4.860 -5.723 4.098 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.905 -4.863 4.792 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.527 -6.945 4.941 1.00 0.00 C ATOM 0 H LEU A 36 -3.583 -4.902 1.239 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.847 -7.635 2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.746 -5.266 2.206 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.172 -6.845 2.836 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.953 -5.130 3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.541 -4.572 5.777 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.094 -3.970 4.197 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.830 -5.430 4.900 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.183 -6.626 5.925 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.417 -7.564 5.052 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.742 -7.522 4.452 1.00 0.00 H new ATOM 522 N ASN A 37 -5.325 -6.390 -0.361 1.00 0.00 N ATOM 523 CA ASN A 37 -5.969 -6.755 -1.618 1.00 0.00 C ATOM 524 C ASN A 37 -5.458 -5.886 -2.763 1.00 0.00 C ATOM 525 O ASN A 37 -5.217 -4.691 -2.592 1.00 0.00 O ATOM 526 CB ASN A 37 -7.488 -6.614 -1.495 1.00 0.00 C ATOM 527 CG ASN A 37 -8.121 -7.788 -0.773 1.00 0.00 C ATOM 528 OD1 ASN A 37 -7.988 -8.936 -1.196 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.814 -7.504 0.323 1.00 0.00 N ATOM 0 H ASN A 37 -5.180 -5.388 -0.236 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.723 -7.794 -1.836 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.723 -5.693 -0.961 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.924 -6.525 -2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.263 -8.253 0.851 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.898 -6.537 0.637 1.00 0.00 H new ATOM 647 N PHE A 46 -6.155 1.689 -7.361 1.00 0.00 N ATOM 648 CA PHE A 46 -5.859 1.847 -5.941 1.00 0.00 C ATOM 649 C PHE A 46 -5.956 0.509 -5.214 1.00 0.00 C ATOM 650 O PHE A 46 -6.842 -0.299 -5.494 1.00 0.00 O ATOM 651 CB PHE A 46 -6.819 2.856 -5.308 1.00 0.00 C ATOM 652 CG PHE A 46 -6.524 4.280 -5.682 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.564 4.684 -7.007 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.208 5.215 -4.710 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.293 5.994 -7.354 1.00 0.00 C ATOM 656 CE2 PHE A 46 -5.936 6.526 -5.051 1.00 0.00 C ATOM 657 CZ PHE A 46 -5.979 6.917 -6.375 1.00 0.00 C ATOM 0 HA PHE A 46 -4.839 2.219 -5.846 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.838 2.614 -5.609 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.774 2.757 -4.223 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.810 3.967 -7.777 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.174 4.916 -3.673 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.327 6.296 -8.390 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.690 7.244 -4.283 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.768 7.941 -6.644 1.00 0.00 H new ATOM 667 N TRP A 47 -5.041 0.283 -4.279 1.00 0.00 N ATOM 668 CA TRP A 47 -5.022 -0.957 -3.511 1.00 0.00 C ATOM 669 C TRP A 47 -5.473 -0.714 -2.075 1.00 0.00 C ATOM 670 O TRP A 47 -5.635 0.430 -1.651 1.00 0.00 O ATOM 671 CB TRP A 47 -3.620 -1.567 -3.522 1.00 0.00 C ATOM 672 CG TRP A 47 -3.128 -1.901 -4.898 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.892 -2.163 -6.000 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.764 -2.011 -5.317 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.084 -2.429 -7.079 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.774 -2.341 -6.687 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.535 -1.861 -4.670 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.603 -2.525 -7.417 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.627 -2.044 -5.396 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.586 -2.372 -6.758 1.00 0.00 C ATOM 0 H TRP A 47 -4.302 0.942 -4.034 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.717 -1.655 -3.978 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.925 -0.870 -3.055 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.621 -2.472 -2.915 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.972 -2.161 -6.020 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.407 -2.655 -8.020 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.493 -1.607 -3.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.632 -2.779 -8.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.583 -1.932 -4.905 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.512 -2.507 -7.298 1.00 0.00 H new ATOM 691 N GLU A 48 -5.673 -1.797 -1.330 1.00 0.00 N ATOM 692 CA GLU A 48 -6.106 -1.700 0.059 1.00 0.00 C ATOM 693 C GLU A 48 -5.135 -2.428 0.983 1.00 0.00 C ATOM 694 O GLU A 48 -4.895 -3.625 0.830 1.00 0.00 O ATOM 695 CB GLU A 48 -7.513 -2.279 0.220 1.00 0.00 C ATOM 696 CG GLU A 48 -8.203 -1.854 1.505 1.00 0.00 C ATOM 697 CD GLU A 48 -9.655 -2.287 1.559 1.00 0.00 C ATOM 698 OE1 GLU A 48 -9.998 -3.292 0.901 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.448 -1.623 2.258 1.00 0.00 O ATOM 0 H GLU A 48 -5.542 -2.751 -1.665 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.122 -0.646 0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.123 -1.971 -0.629 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.454 -3.367 0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.670 -2.277 2.356 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.147 -0.770 1.601 1.00 0.00 H new ATOM 706 N GLY A 49 -4.580 -1.696 1.944 1.00 0.00 N ATOM 707 CA GLY A 49 -3.641 -2.288 2.879 1.00 0.00 C ATOM 708 C GLY A 49 -3.672 -1.615 4.237 1.00 0.00 C ATOM 709 O GLY A 49 -4.090 -0.463 4.356 1.00 0.00 O ATOM 0 H GLY A 49 -4.764 -0.704 2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.869 -3.347 2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.634 -2.223 2.468 1.00 0.00 H new ATOM 713 N GLU A 50 -3.231 -2.335 5.263 1.00 0.00 N ATOM 714 CA GLU A 50 -3.212 -1.799 6.619 1.00 0.00 C ATOM 715 C GLU A 50 -1.821 -1.292 6.986 1.00 0.00 C ATOM 716 O GLU A 50 -0.820 -1.970 6.753 1.00 0.00 O ATOM 717 CB GLU A 50 -3.657 -2.869 7.620 1.00 0.00 C ATOM 718 CG GLU A 50 -3.769 -2.359 9.046 1.00 0.00 C ATOM 719 CD GLU A 50 -3.891 -3.480 10.059 1.00 0.00 C ATOM 720 OE1 GLU A 50 -2.937 -4.278 10.177 1.00 0.00 O ATOM 721 OE2 GLU A 50 -4.938 -3.561 10.734 1.00 0.00 O ATOM 0 H GLU A 50 -2.882 -3.290 5.182 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.907 -0.960 6.660 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.623 -3.267 7.308 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.948 -3.696 7.594 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.893 -1.755 9.282 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.637 -1.705 9.127 1.00 0.00 H new ATOM 793 N ILE A 55 -6.519 1.315 8.296 1.00 0.00 N ATOM 794 CA ILE A 55 -6.831 0.729 6.998 1.00 0.00 C ATOM 795 C ILE A 55 -7.328 1.790 6.021 1.00 0.00 C ATOM 796 O ILE A 55 -8.086 2.684 6.393 1.00 0.00 O ATOM 797 CB ILE A 55 -7.894 -0.378 7.121 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.406 -1.481 8.062 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.224 -0.950 5.750 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.493 -2.449 8.473 1.00 0.00 C ATOM 0 HA ILE A 55 -5.907 0.293 6.618 1.00 0.00 H new ATOM 0 HB ILE A 55 -8.802 0.055 7.540 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.603 -2.034 7.575 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -6.981 -1.024 8.956 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -8.977 -1.731 5.853 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.609 -0.158 5.108 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.323 -1.371 5.305 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.075 -3.203 9.140 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.286 -1.908 8.989 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.902 -2.934 7.587 1.00 0.00 H new ATOM 812 N GLY A 56 -6.896 1.682 4.768 1.00 0.00 N ATOM 813 CA GLY A 56 -7.309 2.637 3.757 1.00 0.00 C ATOM 814 C GLY A 56 -6.898 2.216 2.360 1.00 0.00 C ATOM 815 O GLY A 56 -6.616 1.043 2.115 1.00 0.00 O ATOM 0 H GLY A 56 -6.268 0.950 4.436 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.392 2.755 3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.874 3.611 3.982 1.00 0.00 H new ATOM 819 N VAL A 57 -6.864 3.175 1.440 1.00 0.00 N ATOM 820 CA VAL A 57 -6.485 2.898 0.060 1.00 0.00 C ATOM 821 C VAL A 57 -5.472 3.918 -0.448 1.00 0.00 C ATOM 822 O VAL A 57 -5.427 5.053 0.027 1.00 0.00 O ATOM 823 CB VAL A 57 -7.713 2.903 -0.871 1.00 0.00 C ATOM 824 CG1 VAL A 57 -8.664 1.773 -0.507 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.421 4.248 -0.810 1.00 0.00 C ATOM 0 H VAL A 57 -7.095 4.151 1.626 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.033 1.906 0.049 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.373 2.743 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.525 1.793 -1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.149 0.818 -0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.001 1.898 0.522 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.286 4.234 -1.473 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.750 4.440 0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.735 5.035 -1.124 1.00 0.00 H new ATOM 835 N PHE A 58 -4.660 3.506 -1.416 1.00 0.00 N ATOM 836 CA PHE A 58 -3.646 4.384 -1.988 1.00 0.00 C ATOM 837 C PHE A 58 -3.569 4.211 -3.502 1.00 0.00 C ATOM 838 O PHE A 58 -4.019 3.211 -4.062 1.00 0.00 O ATOM 839 CB PHE A 58 -2.281 4.098 -1.361 1.00 0.00 C ATOM 840 CG PHE A 58 -2.103 2.668 -0.937 1.00 0.00 C ATOM 841 CD1 PHE A 58 -2.849 2.143 0.106 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.191 1.849 -1.583 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.686 0.827 0.497 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.025 0.532 -1.196 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.775 0.021 -0.155 1.00 0.00 C ATOM 0 H PHE A 58 -4.684 2.570 -1.821 1.00 0.00 H new ATOM 0 HA PHE A 58 -3.929 5.414 -1.771 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.500 4.356 -2.077 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.146 4.745 -0.494 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.565 2.768 0.619 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.603 2.244 -2.398 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.272 0.430 1.313 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.310 -0.096 -1.707 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.649 -1.008 0.148 1.00 0.00 H new ATOM 855 N PRO A 59 -2.986 5.210 -4.182 1.00 0.00 N ATOM 856 CA PRO A 59 -2.836 5.192 -5.640 1.00 0.00 C ATOM 857 C PRO A 59 -1.823 4.152 -6.106 1.00 0.00 C ATOM 858 O PRO A 59 -1.592 3.990 -7.304 1.00 0.00 O ATOM 859 CB PRO A 59 -2.339 6.604 -5.963 1.00 0.00 C ATOM 860 CG PRO A 59 -1.669 7.064 -4.714 1.00 0.00 C ATOM 861 CD PRO A 59 -2.428 6.432 -3.580 1.00 0.00 C ATOM 0 HA PRO A 59 -3.767 4.927 -6.142 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.646 6.597 -6.805 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.164 7.262 -6.235 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.622 6.762 -4.699 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.688 8.151 -4.638 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.775 6.203 -2.738 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.212 7.090 -3.206 1.00 0.00 H new ATOM 869 N SER A 60 -1.222 3.448 -5.152 1.00 0.00 N ATOM 870 CA SER A 60 -0.231 2.425 -5.465 1.00 0.00 C ATOM 871 C SER A 60 0.873 2.992 -6.353 1.00 0.00 C ATOM 872 O SER A 60 1.418 2.293 -7.207 1.00 0.00 O ATOM 873 CB SER A 60 -0.897 1.235 -6.157 1.00 0.00 C ATOM 874 OG SER A 60 -1.089 1.489 -7.538 1.00 0.00 O ATOM 0 H SER A 60 -1.404 3.567 -4.156 1.00 0.00 H new ATOM 0 HA SER A 60 0.216 2.088 -4.530 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.280 0.345 -6.030 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.857 1.027 -5.685 1.00 0.00 H new ATOM 0 HG SER A 60 -1.641 2.291 -7.649 1.00 0.00 H new ATOM 880 N VAL A 61 1.197 4.264 -6.145 1.00 0.00 N ATOM 881 CA VAL A 61 2.236 4.926 -6.924 1.00 0.00 C ATOM 882 C VAL A 61 3.266 5.589 -6.017 1.00 0.00 C ATOM 883 O VAL A 61 4.437 5.716 -6.377 1.00 0.00 O ATOM 884 CB VAL A 61 1.639 5.988 -7.867 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.462 5.415 -8.641 1.00 0.00 C ATOM 886 CG2 VAL A 61 1.221 7.222 -7.082 1.00 0.00 C ATOM 0 H VAL A 61 0.754 4.857 -5.443 1.00 0.00 H new ATOM 0 HA VAL A 61 2.725 4.155 -7.519 1.00 0.00 H new ATOM 0 HB VAL A 61 2.405 6.283 -8.584 1.00 0.00 H new ATOM 0 HG11 VAL A 61 0.054 6.180 -9.302 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.796 4.564 -9.234 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.309 5.090 -7.943 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.801 7.962 -7.764 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.471 6.945 -6.341 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.090 7.645 -6.578 1.00 0.00 H new ATOM 896 N LEU A 62 2.823 6.010 -4.837 1.00 0.00 N ATOM 897 CA LEU A 62 3.707 6.660 -3.876 1.00 0.00 C ATOM 898 C LEU A 62 4.395 5.630 -2.986 1.00 0.00 C ATOM 899 O LEU A 62 4.909 5.961 -1.918 1.00 0.00 O ATOM 900 CB LEU A 62 2.918 7.648 -3.015 1.00 0.00 C ATOM 901 CG LEU A 62 2.222 8.784 -3.764 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.371 9.610 -2.812 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.245 9.665 -4.467 1.00 0.00 C ATOM 0 H LEU A 62 1.857 5.913 -4.523 1.00 0.00 H new ATOM 0 HA LEU A 62 4.472 7.202 -4.432 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.164 7.092 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.598 8.085 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 62 1.567 8.347 -4.518 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.884 10.414 -3.364 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.614 8.973 -2.355 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.005 10.036 -2.034 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.732 10.468 -4.995 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.925 10.092 -3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.812 9.066 -5.180 1.00 0.00 H new ATOM 915 N VAL A 63 4.404 4.379 -3.435 1.00 0.00 N ATOM 916 CA VAL A 63 5.032 3.300 -2.682 1.00 0.00 C ATOM 917 C VAL A 63 5.942 2.464 -3.574 1.00 0.00 C ATOM 918 O VAL A 63 5.887 2.564 -4.800 1.00 0.00 O ATOM 919 CB VAL A 63 3.980 2.380 -2.034 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.069 3.177 -1.113 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.173 1.660 -3.103 1.00 0.00 C ATOM 0 H VAL A 63 3.983 4.088 -4.317 1.00 0.00 H new ATOM 0 HA VAL A 63 5.627 3.767 -1.897 1.00 0.00 H new ATOM 0 HB VAL A 63 4.497 1.631 -1.435 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.332 2.511 -0.664 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.664 3.643 -0.327 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.557 3.950 -1.687 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.434 1.014 -2.628 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.665 2.392 -3.730 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.841 1.057 -3.718 1.00 0.00 H new ATOM 931 N GLU A 64 6.778 1.639 -2.951 1.00 0.00 N ATOM 932 CA GLU A 64 7.700 0.785 -3.691 1.00 0.00 C ATOM 933 C GLU A 64 7.683 -0.638 -3.140 1.00 0.00 C ATOM 934 O GLU A 64 7.774 -0.848 -1.931 1.00 0.00 O ATOM 935 CB GLU A 64 9.119 1.352 -3.625 1.00 0.00 C ATOM 936 CG GLU A 64 10.180 0.403 -4.157 1.00 0.00 C ATOM 937 CD GLU A 64 10.131 0.261 -5.666 1.00 0.00 C ATOM 938 OE1 GLU A 64 9.073 -0.147 -6.190 1.00 0.00 O ATOM 939 OE2 GLU A 64 11.151 0.557 -6.323 1.00 0.00 O ATOM 0 H GLU A 64 6.836 1.544 -1.937 1.00 0.00 H new ATOM 0 HA GLU A 64 7.375 0.758 -4.731 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.157 2.281 -4.194 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.353 1.602 -2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.165 0.763 -3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.048 -0.577 -3.699 1.00 0.00 H new ATOM 946 N GLU A 65 7.566 -1.612 -4.038 1.00 0.00 N ATOM 947 CA GLU A 65 7.536 -3.015 -3.642 1.00 0.00 C ATOM 948 C GLU A 65 8.887 -3.451 -3.080 1.00 0.00 C ATOM 949 O GLU A 65 9.897 -3.444 -3.785 1.00 0.00 O ATOM 950 CB GLU A 65 7.159 -3.897 -4.834 1.00 0.00 C ATOM 951 CG GLU A 65 6.520 -5.217 -4.438 1.00 0.00 C ATOM 952 CD GLU A 65 6.673 -6.283 -5.505 1.00 0.00 C ATOM 953 OE1 GLU A 65 7.810 -6.488 -5.980 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.657 -6.913 -5.865 1.00 0.00 O ATOM 0 H GLU A 65 7.491 -1.455 -5.043 1.00 0.00 H new ATOM 0 HA GLU A 65 6.783 -3.129 -2.862 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.471 -3.349 -5.477 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.054 -4.099 -5.423 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.970 -5.570 -3.510 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.460 -5.058 -4.238 1.00 0.00 H new ATOM 961 N LEU A 66 8.896 -3.830 -1.807 1.00 0.00 N ATOM 962 CA LEU A 66 10.122 -4.269 -1.148 1.00 0.00 C ATOM 963 C LEU A 66 10.627 -5.575 -1.753 1.00 0.00 C ATOM 964 O LEU A 66 11.813 -5.715 -2.050 1.00 0.00 O ATOM 965 CB LEU A 66 9.883 -4.447 0.352 1.00 0.00 C ATOM 966 CG LEU A 66 9.515 -3.181 1.128 1.00 0.00 C ATOM 967 CD1 LEU A 66 9.065 -3.531 2.538 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.692 -2.218 1.165 1.00 0.00 C ATOM 0 H LEU A 66 8.069 -3.842 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 66 10.882 -3.502 -1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.085 -5.177 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.784 -4.872 0.795 1.00 0.00 H new ATOM 0 HG LEU A 66 8.687 -2.691 0.616 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.807 -2.618 3.075 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.192 -4.182 2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.872 -4.044 3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.413 -1.323 1.721 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.540 -2.698 1.653 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.968 -1.942 0.147 1.00 0.00 H new