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 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.0409 X(o=-0.041,f=-0.041) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 33:sc= 0.686 USER MOD Single : A 37 ASN : amide:sc= -0.43 X(o=-0.43,f=-0.093) USER MOD Single : A 60 SER OG : rot -49:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.352 -9.588 0.645 1.00 0.00 N ATOM 83 CA CYS A 9 3.219 -8.601 0.011 1.00 0.00 C ATOM 84 C CYS A 9 3.262 -7.312 0.825 1.00 0.00 C ATOM 85 O CYS A 9 2.409 -7.077 1.682 1.00 0.00 O ATOM 86 CB CYS A 9 2.735 -8.305 -1.410 1.00 0.00 C ATOM 87 SG CYS A 9 2.976 -9.669 -2.571 1.00 0.00 S ATOM 0 HA CYS A 9 4.227 -9.014 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.675 -8.054 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.259 -7.426 -1.785 1.00 0.00 H new ATOM 0 HG CYS A 9 2.534 -9.324 -3.744 1.00 0.00 H new ATOM 93 N PHE A 10 4.262 -6.480 0.554 1.00 0.00 N ATOM 94 CA PHE A 10 4.419 -5.216 1.263 1.00 0.00 C ATOM 95 C PHE A 10 4.991 -4.142 0.342 1.00 0.00 C ATOM 96 O PHE A 10 5.670 -4.447 -0.639 1.00 0.00 O ATOM 97 CB PHE A 10 5.330 -5.398 2.479 1.00 0.00 C ATOM 98 CG PHE A 10 4.667 -6.110 3.623 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.551 -7.491 3.624 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.160 -5.399 4.699 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.940 -8.148 4.675 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.549 -6.051 5.754 1.00 0.00 C ATOM 103 CZ PHE A 10 3.440 -7.427 5.742 1.00 0.00 C ATOM 0 H PHE A 10 4.976 -6.659 -0.152 1.00 0.00 H new ATOM 0 HA PHE A 10 3.434 -4.894 1.600 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.216 -5.957 2.179 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.670 -4.419 2.818 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.943 -8.060 2.794 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.243 -4.322 4.714 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.853 -9.224 4.662 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.158 -5.485 6.586 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.965 -7.939 6.565 1.00 0.00 H new ATOM 113 N VAL A 11 4.711 -2.884 0.664 1.00 0.00 N ATOM 114 CA VAL A 11 5.197 -1.764 -0.133 1.00 0.00 C ATOM 115 C VAL A 11 5.520 -0.562 0.747 1.00 0.00 C ATOM 116 O VAL A 11 4.774 -0.236 1.671 1.00 0.00 O ATOM 117 CB VAL A 11 4.167 -1.344 -1.198 1.00 0.00 C ATOM 118 CG1 VAL A 11 4.094 -2.380 -2.309 1.00 0.00 C ATOM 119 CG2 VAL A 11 2.800 -1.135 -0.563 1.00 0.00 C ATOM 0 H VAL A 11 4.150 -2.614 1.472 1.00 0.00 H new ATOM 0 HA VAL A 11 6.106 -2.101 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 11 4.488 -0.399 -1.636 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.361 -2.066 -3.052 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.071 -2.476 -2.782 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.797 -3.342 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.084 -0.839 -1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.469 -2.063 -0.097 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.866 -0.353 0.194 1.00 0.00 H new ATOM 129 N LYS A 12 6.638 0.095 0.455 1.00 0.00 N ATOM 130 CA LYS A 12 7.061 1.263 1.218 1.00 0.00 C ATOM 131 C LYS A 12 6.739 2.550 0.466 1.00 0.00 C ATOM 132 O LYS A 12 7.073 2.693 -0.710 1.00 0.00 O ATOM 133 CB LYS A 12 8.562 1.192 1.509 1.00 0.00 C ATOM 134 CG LYS A 12 9.074 2.347 2.352 1.00 0.00 C ATOM 135 CD LYS A 12 10.557 2.586 2.127 1.00 0.00 C ATOM 136 CE LYS A 12 10.808 3.372 0.849 1.00 0.00 C ATOM 137 NZ LYS A 12 12.244 3.734 0.693 1.00 0.00 N ATOM 0 H LYS A 12 7.268 -0.162 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 12 6.514 1.267 2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.780 0.255 2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.106 1.173 0.565 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.517 3.252 2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.894 2.137 3.406 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.972 3.129 2.976 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.077 1.629 2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.487 2.782 -0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.204 4.279 0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.373 4.269 -0.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.544 4.319 1.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.819 2.868 0.661 1.00 0.00 H new ATOM 151 N ALA A 13 6.089 3.485 1.152 1.00 0.00 N ATOM 152 CA ALA A 13 5.726 4.761 0.549 1.00 0.00 C ATOM 153 C ALA A 13 6.963 5.604 0.260 1.00 0.00 C ATOM 154 O ALA A 13 7.632 6.079 1.179 1.00 0.00 O ATOM 155 CB ALA A 13 4.768 5.520 1.456 1.00 0.00 C ATOM 0 H ALA A 13 5.803 3.382 2.126 1.00 0.00 H new ATOM 0 HA ALA A 13 5.228 4.558 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.505 6.471 0.993 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.865 4.929 1.608 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.247 5.705 2.418 1.00 0.00 H new ATOM 161 N LEU A 14 7.263 5.786 -1.021 1.00 0.00 N ATOM 162 CA LEU A 14 8.422 6.572 -1.432 1.00 0.00 C ATOM 163 C LEU A 14 8.257 8.035 -1.032 1.00 0.00 C ATOM 164 O LEU A 14 9.231 8.714 -0.708 1.00 0.00 O ATOM 165 CB LEU A 14 8.626 6.465 -2.944 1.00 0.00 C ATOM 166 CG LEU A 14 8.957 5.071 -3.479 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.717 5.005 -4.979 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.396 4.701 -3.150 1.00 0.00 C ATOM 0 H LEU A 14 6.720 5.400 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 14 9.300 6.172 -0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.721 6.817 -3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.430 7.143 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 14 8.298 4.350 -2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.958 4.006 -5.342 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.671 5.226 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.350 5.736 -5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.614 3.706 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.071 5.425 -3.607 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.535 4.707 -2.069 1.00 0.00 H new ATOM 180 N TYR A 15 7.018 8.513 -1.056 1.00 0.00 N ATOM 181 CA TYR A 15 6.725 9.895 -0.696 1.00 0.00 C ATOM 182 C TYR A 15 5.626 9.962 0.361 1.00 0.00 C ATOM 183 O TYR A 15 4.784 9.070 0.454 1.00 0.00 O ATOM 184 CB TYR A 15 6.305 10.689 -1.935 1.00 0.00 C ATOM 185 CG TYR A 15 7.289 10.591 -3.078 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.277 9.500 -3.939 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.232 11.588 -3.297 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.175 9.406 -4.985 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.132 11.502 -4.342 1.00 0.00 C ATOM 190 CZ TYR A 15 9.100 10.410 -5.182 1.00 0.00 C ATOM 191 OH TYR A 15 9.996 10.320 -6.223 1.00 0.00 O ATOM 0 H TYR A 15 6.200 7.964 -1.321 1.00 0.00 H new ATOM 0 HA TYR A 15 7.631 10.335 -0.280 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.332 10.332 -2.273 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.183 11.737 -1.661 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.554 8.712 -3.788 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.262 12.444 -2.640 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.153 8.551 -5.645 1.00 0.00 H new ATOM 0 HE2 TYR A 15 9.857 12.287 -4.500 1.00 0.00 H new ATOM 0 HH TYR A 15 10.578 11.109 -6.223 1.00 0.00 H new ATOM 201 N ASP A 16 5.642 11.028 1.154 1.00 0.00 N ATOM 202 CA ASP A 16 4.647 11.214 2.204 1.00 0.00 C ATOM 203 C ASP A 16 3.260 11.429 1.606 1.00 0.00 C ATOM 204 O ASP A 16 3.007 12.437 0.946 1.00 0.00 O ATOM 205 CB ASP A 16 5.024 12.404 3.088 1.00 0.00 C ATOM 206 CG ASP A 16 6.524 12.602 3.183 1.00 0.00 C ATOM 207 OD1 ASP A 16 7.135 13.003 2.170 1.00 0.00 O ATOM 208 OD2 ASP A 16 7.088 12.355 4.270 1.00 0.00 O ATOM 0 H ASP A 16 6.333 11.776 1.090 1.00 0.00 H new ATOM 0 HA ASP A 16 4.625 10.311 2.814 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.566 13.309 2.689 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.616 12.254 4.088 1.00 0.00 H new ATOM 213 N TYR A 17 2.366 10.475 1.841 1.00 0.00 N ATOM 214 CA TYR A 17 1.006 10.557 1.322 1.00 0.00 C ATOM 215 C TYR A 17 0.078 11.225 2.333 1.00 0.00 C ATOM 216 O TYR A 17 0.176 10.983 3.535 1.00 0.00 O ATOM 217 CB TYR A 17 0.484 9.162 0.977 1.00 0.00 C ATOM 218 CG TYR A 17 -0.894 9.168 0.354 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.017 9.491 1.106 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.073 8.850 -0.987 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.277 9.497 0.541 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.329 8.855 -1.561 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.428 9.179 -0.793 1.00 0.00 C ATOM 224 OH TYR A 17 -4.682 9.184 -1.361 1.00 0.00 O ATOM 0 H TYR A 17 2.559 9.636 2.388 1.00 0.00 H new ATOM 0 HA TYR A 17 1.025 11.164 0.417 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.182 8.682 0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.461 8.557 1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.902 9.742 2.150 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.215 8.594 -1.591 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.139 9.749 1.140 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.450 8.607 -2.605 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.613 8.939 -2.307 1.00 0.00 H new ATOM 234 N GLU A 18 -0.823 12.065 1.833 1.00 0.00 N ATOM 235 CA GLU A 18 -1.769 12.768 2.692 1.00 0.00 C ATOM 236 C GLU A 18 -3.206 12.388 2.344 1.00 0.00 C ATOM 237 O GLU A 18 -3.686 12.671 1.248 1.00 0.00 O ATOM 238 CB GLU A 18 -1.585 14.281 2.560 1.00 0.00 C ATOM 239 CG GLU A 18 -0.266 14.785 3.123 1.00 0.00 C ATOM 240 CD GLU A 18 0.113 16.152 2.586 1.00 0.00 C ATOM 241 OE1 GLU A 18 -0.726 17.073 2.660 1.00 0.00 O ATOM 242 OE2 GLU A 18 1.251 16.299 2.093 1.00 0.00 O ATOM 0 H GLU A 18 -0.918 12.275 0.839 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.572 12.474 3.723 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.650 14.556 1.507 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.405 14.784 3.072 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.333 14.832 4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.523 14.073 2.883 1.00 0.00 H new ATOM 249 N GLY A 19 -3.886 11.743 3.288 1.00 0.00 N ATOM 250 CA GLY A 19 -5.260 11.334 3.063 1.00 0.00 C ATOM 251 C GLY A 19 -6.259 12.376 3.525 1.00 0.00 C ATOM 252 O GLY A 19 -6.132 12.922 4.621 1.00 0.00 O ATOM 0 H GLY A 19 -3.510 11.497 4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.408 11.139 2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.448 10.398 3.588 1.00 0.00 H new ATOM 256 N GLN A 20 -7.253 12.653 2.688 1.00 0.00 N ATOM 257 CA GLN A 20 -8.276 13.638 3.017 1.00 0.00 C ATOM 258 C GLN A 20 -9.319 13.046 3.959 1.00 0.00 C ATOM 259 O GLN A 20 -9.778 13.709 4.890 1.00 0.00 O ATOM 260 CB GLN A 20 -8.952 14.148 1.743 1.00 0.00 C ATOM 261 CG GLN A 20 -7.978 14.714 0.723 1.00 0.00 C ATOM 262 CD GLN A 20 -7.230 15.927 1.240 1.00 0.00 C ATOM 263 OE1 GLN A 20 -6.038 15.854 1.540 1.00 0.00 O ATOM 264 NE2 GLN A 20 -7.927 17.052 1.347 1.00 0.00 N ATOM 0 H GLN A 20 -7.372 12.209 1.777 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.791 14.474 3.521 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.510 13.331 1.286 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.675 14.919 2.009 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.261 13.942 0.444 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.522 14.986 -0.181 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.913 17.068 1.087 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.476 17.901 1.689 1.00 0.00 H new ATOM 273 N THR A 21 -9.691 11.794 3.710 1.00 0.00 N ATOM 274 CA THR A 21 -10.682 11.113 4.534 1.00 0.00 C ATOM 275 C THR A 21 -10.189 9.735 4.960 1.00 0.00 C ATOM 276 O THR A 21 -9.247 9.196 4.380 1.00 0.00 O ATOM 277 CB THR A 21 -12.022 10.959 3.790 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.855 10.106 2.653 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.550 12.314 3.342 1.00 0.00 C ATOM 0 H THR A 21 -9.321 11.231 2.944 1.00 0.00 H new ATOM 0 HA THR A 21 -10.836 11.731 5.419 1.00 0.00 H new ATOM 0 HB THR A 21 -12.744 10.514 4.474 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.712 10.012 2.186 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.497 12.181 2.819 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.703 12.951 4.213 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.829 12.782 2.673 1.00 0.00 H new ATOM 287 N ASP A 22 -10.831 9.170 5.977 1.00 0.00 N ATOM 288 CA ASP A 22 -10.459 7.853 6.479 1.00 0.00 C ATOM 289 C ASP A 22 -10.249 6.872 5.330 1.00 0.00 C ATOM 290 O ASP A 22 -9.288 6.103 5.324 1.00 0.00 O ATOM 291 CB ASP A 22 -11.535 7.323 7.429 1.00 0.00 C ATOM 292 CG ASP A 22 -11.525 8.033 8.768 1.00 0.00 C ATOM 293 OD1 ASP A 22 -10.599 7.780 9.567 1.00 0.00 O ATOM 294 OD2 ASP A 22 -12.444 8.842 9.018 1.00 0.00 O ATOM 0 H ASP A 22 -11.612 9.604 6.470 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.520 7.951 7.024 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.515 7.441 6.966 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.383 6.255 7.586 1.00 0.00 H new ATOM 299 N ASP A 23 -11.156 6.904 4.359 1.00 0.00 N ATOM 300 CA ASP A 23 -11.070 6.018 3.204 1.00 0.00 C ATOM 301 C ASP A 23 -9.638 5.936 2.687 1.00 0.00 C ATOM 302 O ASP A 23 -9.149 4.857 2.354 1.00 0.00 O ATOM 303 CB ASP A 23 -12.001 6.504 2.092 1.00 0.00 C ATOM 304 CG ASP A 23 -13.397 5.926 2.212 1.00 0.00 C ATOM 305 OD1 ASP A 23 -13.543 4.693 2.080 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.345 6.708 2.437 1.00 0.00 O ATOM 0 H ASP A 23 -11.958 7.534 4.349 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.381 5.021 3.517 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.058 7.592 2.119 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.580 6.231 1.124 1.00 0.00 H new ATOM 311 N GLU A 24 -8.971 7.084 2.621 1.00 0.00 N ATOM 312 CA GLU A 24 -7.595 7.141 2.142 1.00 0.00 C ATOM 313 C GLU A 24 -6.617 6.761 3.249 1.00 0.00 C ATOM 314 O GLU A 24 -7.000 6.626 4.412 1.00 0.00 O ATOM 315 CB GLU A 24 -7.271 8.543 1.619 1.00 0.00 C ATOM 316 CG GLU A 24 -8.085 8.940 0.399 1.00 0.00 C ATOM 317 CD GLU A 24 -8.134 10.442 0.195 1.00 0.00 C ATOM 318 OE1 GLU A 24 -7.059 11.077 0.208 1.00 0.00 O ATOM 319 OE2 GLU A 24 -9.247 10.982 0.022 1.00 0.00 O ATOM 0 H GLU A 24 -9.361 7.986 2.893 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.491 6.424 1.328 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.446 9.268 2.414 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.211 8.593 1.370 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.658 8.470 -0.487 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.100 8.558 0.504 1.00 0.00 H new ATOM 326 N LEU A 25 -5.352 6.589 2.880 1.00 0.00 N ATOM 327 CA LEU A 25 -4.318 6.224 3.842 1.00 0.00 C ATOM 328 C LEU A 25 -3.198 7.260 3.856 1.00 0.00 C ATOM 329 O LEU A 25 -2.679 7.642 2.808 1.00 0.00 O ATOM 330 CB LEU A 25 -3.748 4.844 3.508 1.00 0.00 C ATOM 331 CG LEU A 25 -3.234 4.026 4.692 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.393 3.539 5.548 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.398 2.851 4.206 1.00 0.00 C ATOM 0 H LEU A 25 -5.018 6.696 1.922 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.772 6.193 4.833 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.521 4.266 3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.930 4.973 2.799 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.601 4.668 5.305 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.008 2.958 6.386 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.951 4.396 5.926 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.052 2.913 4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.040 2.280 5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.008 2.209 3.571 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.546 3.222 3.636 1.00 0.00 H new ATOM 345 N SER A 26 -2.829 7.708 5.052 1.00 0.00 N ATOM 346 CA SER A 26 -1.771 8.700 5.204 1.00 0.00 C ATOM 347 C SER A 26 -0.546 8.090 5.877 1.00 0.00 C ATOM 348 O SER A 26 -0.602 7.675 7.035 1.00 0.00 O ATOM 349 CB SER A 26 -2.275 9.893 6.019 1.00 0.00 C ATOM 350 OG SER A 26 -2.590 9.507 7.346 1.00 0.00 O ATOM 0 H SER A 26 -3.247 7.400 5.930 1.00 0.00 H new ATOM 0 HA SER A 26 -1.484 9.043 4.210 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.515 10.674 6.035 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.158 10.317 5.541 1.00 0.00 H new ATOM 0 HG SER A 26 -1.983 8.792 7.632 1.00 0.00 H new ATOM 356 N PHE A 27 0.561 8.039 5.144 1.00 0.00 N ATOM 357 CA PHE A 27 1.801 7.479 5.669 1.00 0.00 C ATOM 358 C PHE A 27 2.985 8.387 5.351 1.00 0.00 C ATOM 359 O PHE A 27 3.054 9.012 4.293 1.00 0.00 O ATOM 360 CB PHE A 27 2.042 6.085 5.086 1.00 0.00 C ATOM 361 CG PHE A 27 1.473 5.904 3.708 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.095 6.473 2.608 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.318 5.165 3.512 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.573 6.309 1.339 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.209 4.998 2.245 1.00 0.00 C ATOM 366 CZ PHE A 27 0.420 5.569 1.157 1.00 0.00 C ATOM 0 H PHE A 27 0.625 8.379 4.184 1.00 0.00 H new ATOM 0 HA PHE A 27 1.706 7.401 6.752 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.115 5.893 5.055 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.604 5.341 5.752 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.997 7.051 2.744 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.177 4.714 4.359 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.066 6.759 0.490 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.112 4.422 2.107 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.012 5.438 0.166 1.00 0.00 H new ATOM 376 N PRO A 28 3.940 8.463 6.290 1.00 0.00 N ATOM 377 CA PRO A 28 5.139 9.291 6.134 1.00 0.00 C ATOM 378 C PRO A 28 6.088 8.744 5.074 1.00 0.00 C ATOM 379 O PRO A 28 5.914 7.626 4.591 1.00 0.00 O ATOM 380 CB PRO A 28 5.793 9.234 7.518 1.00 0.00 C ATOM 381 CG PRO A 28 5.313 7.953 8.109 1.00 0.00 C ATOM 382 CD PRO A 28 3.923 7.745 7.576 1.00 0.00 C ATOM 0 HA PRO A 28 4.896 10.301 5.803 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.880 9.253 7.444 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.500 10.087 8.130 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.966 7.126 7.830 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.310 8.003 9.198 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.698 6.687 7.443 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.169 8.149 8.252 1.00 0.00 H new ATOM 390 N GLU A 29 7.092 9.540 4.717 1.00 0.00 N ATOM 391 CA GLU A 29 8.068 9.134 3.712 1.00 0.00 C ATOM 392 C GLU A 29 8.834 7.896 4.168 1.00 0.00 C ATOM 393 O GLU A 29 9.788 7.992 4.939 1.00 0.00 O ATOM 394 CB GLU A 29 9.045 10.276 3.427 1.00 0.00 C ATOM 395 CG GLU A 29 10.158 9.899 2.464 1.00 0.00 C ATOM 396 CD GLU A 29 10.900 11.107 1.928 1.00 0.00 C ATOM 397 OE1 GLU A 29 10.328 11.827 1.082 1.00 0.00 O ATOM 398 OE2 GLU A 29 12.052 11.334 2.354 1.00 0.00 O ATOM 0 H GLU A 29 7.250 10.468 5.108 1.00 0.00 H new ATOM 0 HA GLU A 29 7.529 8.890 2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.493 11.122 3.017 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.486 10.608 4.367 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.863 9.239 2.970 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.737 9.337 1.631 1.00 0.00 H new ATOM 405 N GLY A 30 8.409 6.732 3.686 1.00 0.00 N ATOM 406 CA GLY A 30 9.066 5.491 4.054 1.00 0.00 C ATOM 407 C GLY A 30 8.244 4.667 5.026 1.00 0.00 C ATOM 408 O GLY A 30 8.768 4.159 6.016 1.00 0.00 O ATOM 0 H GLY A 30 7.621 6.626 3.047 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.257 4.904 3.156 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.035 5.715 4.501 1.00 0.00 H new ATOM 412 N ALA A 31 6.952 4.536 4.743 1.00 0.00 N ATOM 413 CA ALA A 31 6.057 3.768 5.600 1.00 0.00 C ATOM 414 C ALA A 31 5.541 2.527 4.880 1.00 0.00 C ATOM 415 O ALA A 31 4.728 2.624 3.960 1.00 0.00 O ATOM 416 CB ALA A 31 4.895 4.635 6.061 1.00 0.00 C ATOM 0 H ALA A 31 6.502 4.952 3.927 1.00 0.00 H new ATOM 0 HA ALA A 31 6.621 3.442 6.474 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.235 4.049 6.700 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.278 5.489 6.620 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.339 4.990 5.193 1.00 0.00 H new ATOM 422 N ILE A 32 6.018 1.362 5.305 1.00 0.00 N ATOM 423 CA ILE A 32 5.603 0.101 4.701 1.00 0.00 C ATOM 424 C ILE A 32 4.162 -0.236 5.067 1.00 0.00 C ATOM 425 O ILE A 32 3.680 0.135 6.138 1.00 0.00 O ATOM 426 CB ILE A 32 6.517 -1.059 5.137 1.00 0.00 C ATOM 427 CG1 ILE A 32 7.862 -0.978 4.413 1.00 0.00 C ATOM 428 CG2 ILE A 32 5.842 -2.395 4.865 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.790 0.074 4.978 1.00 0.00 C ATOM 0 H ILE A 32 6.692 1.265 6.065 1.00 0.00 H new ATOM 0 HA ILE A 32 5.680 0.227 3.621 1.00 0.00 H new ATOM 0 HB ILE A 32 6.698 -0.977 6.209 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.353 -1.950 4.466 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.686 -0.767 3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.500 -3.206 5.178 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.907 -2.450 5.423 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.635 -2.488 3.799 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.724 0.075 4.416 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.319 1.054 4.901 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.997 -0.148 6.025 1.00 0.00 H new ATOM 441 N ILE A 33 3.480 -0.942 4.171 1.00 0.00 N ATOM 442 CA ILE A 33 2.094 -1.331 4.401 1.00 0.00 C ATOM 443 C ILE A 33 1.858 -2.784 4.003 1.00 0.00 C ATOM 444 O ILE A 33 2.549 -3.320 3.136 1.00 0.00 O ATOM 445 CB ILE A 33 1.119 -0.431 3.620 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.420 1.043 3.895 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.319 -0.762 3.990 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.079 1.956 2.737 1.00 0.00 C ATOM 0 H ILE A 33 3.864 -1.256 3.280 1.00 0.00 H new ATOM 0 HA ILE A 33 1.906 -1.214 5.468 1.00 0.00 H new ATOM 0 HB ILE A 33 1.251 -0.616 2.554 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.861 1.362 4.775 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.478 1.151 4.133 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.996 -0.117 3.430 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.526 -1.804 3.748 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.466 -0.602 5.058 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.318 2.986 3.003 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.657 1.664 1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.015 1.877 2.513 1.00 0.00 H new ATOM 460 N ARG A 34 0.877 -3.415 4.640 1.00 0.00 N ATOM 461 CA ARG A 34 0.550 -4.806 4.351 1.00 0.00 C ATOM 462 C ARG A 34 -0.565 -4.898 3.313 1.00 0.00 C ATOM 463 O ARG A 34 -1.736 -4.677 3.623 1.00 0.00 O ATOM 464 CB ARG A 34 0.129 -5.529 5.632 1.00 0.00 C ATOM 465 CG ARG A 34 -0.323 -6.962 5.401 1.00 0.00 C ATOM 466 CD ARG A 34 -0.058 -7.833 6.620 1.00 0.00 C ATOM 467 NE ARG A 34 -0.932 -9.002 6.658 1.00 0.00 N ATOM 468 CZ ARG A 34 -0.779 -10.007 7.513 1.00 0.00 C ATOM 469 NH1 ARG A 34 0.210 -9.985 8.396 1.00 0.00 N ATOM 470 NH2 ARG A 34 -1.616 -11.036 7.487 1.00 0.00 N ATOM 0 H ARG A 34 0.295 -2.985 5.359 1.00 0.00 H new ATOM 0 HA ARG A 34 1.441 -5.286 3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.965 -5.529 6.331 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.681 -4.973 6.104 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.388 -6.976 5.167 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.199 -7.375 4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.982 -8.158 6.614 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.202 -7.243 7.525 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.702 -9.050 5.991 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.855 -9.195 8.420 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.326 -10.758 9.052 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.378 -11.056 6.810 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.497 -11.807 8.144 1.00 0.00 H new ATOM 484 N ILE A 35 -0.192 -5.224 2.080 1.00 0.00 N ATOM 485 CA ILE A 35 -1.160 -5.345 0.996 1.00 0.00 C ATOM 486 C ILE A 35 -2.222 -6.389 1.323 1.00 0.00 C ATOM 487 O ILE A 35 -2.035 -7.580 1.073 1.00 0.00 O ATOM 488 CB ILE A 35 -0.475 -5.722 -0.330 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.477 -4.609 -0.773 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.517 -5.995 -1.405 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.060 -3.218 -0.518 1.00 0.00 C ATOM 0 H ILE A 35 0.773 -5.409 1.807 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.635 -4.370 0.885 1.00 0.00 H new ATOM 0 HB ILE A 35 0.107 -6.631 -0.176 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.427 -4.725 -0.250 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.683 -4.721 -1.837 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.018 -6.260 -2.337 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.158 -6.818 -1.090 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.123 -5.102 -1.560 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.667 -2.480 -0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.995 -3.083 -1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.240 -3.087 0.549 1.00 0.00 H new ATOM 503 N LEU A 36 -3.339 -5.934 1.881 1.00 0.00 N ATOM 504 CA LEU A 36 -4.434 -6.829 2.240 1.00 0.00 C ATOM 505 C LEU A 36 -5.127 -7.369 0.993 1.00 0.00 C ATOM 506 O LEU A 36 -5.329 -8.574 0.857 1.00 0.00 O ATOM 507 CB LEU A 36 -5.446 -6.098 3.124 1.00 0.00 C ATOM 508 CG LEU A 36 -4.963 -5.718 4.524 1.00 0.00 C ATOM 509 CD1 LEU A 36 -6.002 -4.863 5.233 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.651 -6.966 5.337 1.00 0.00 C ATOM 0 H LEU A 36 -3.510 -4.951 2.094 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.017 -7.670 2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.758 -5.189 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.331 -6.726 3.225 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.048 -5.134 4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.641 -4.602 6.228 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.176 -3.952 4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.934 -5.421 5.320 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.309 -6.677 6.331 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.550 -7.576 5.426 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.871 -7.540 4.837 1.00 0.00 H new ATOM 522 N ASN A 37 -5.486 -6.468 0.085 1.00 0.00 N ATOM 523 CA ASN A 37 -6.155 -6.854 -1.152 1.00 0.00 C ATOM 524 C ASN A 37 -5.666 -6.006 -2.323 1.00 0.00 C ATOM 525 O ASN A 37 -5.873 -4.793 -2.355 1.00 0.00 O ATOM 526 CB ASN A 37 -7.671 -6.711 -1.003 1.00 0.00 C ATOM 527 CG ASN A 37 -8.251 -7.704 -0.014 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.750 -8.761 -0.399 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.187 -7.366 1.269 1.00 0.00 N ATOM 0 H ASN A 37 -5.325 -5.466 0.182 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.913 -7.897 -1.356 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.907 -5.698 -0.678 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.144 -6.852 -1.975 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.561 -7.994 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.764 -6.479 1.542 1.00 0.00 H new ATOM 647 N PHE A 46 -6.389 1.409 -7.262 1.00 0.00 N ATOM 648 CA PHE A 46 -5.931 1.595 -5.890 1.00 0.00 C ATOM 649 C PHE A 46 -5.974 0.280 -5.119 1.00 0.00 C ATOM 650 O PHE A 46 -6.815 -0.580 -5.383 1.00 0.00 O ATOM 651 CB PHE A 46 -6.792 2.644 -5.181 1.00 0.00 C ATOM 652 CG PHE A 46 -6.537 4.047 -5.653 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.584 4.357 -7.003 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.252 5.055 -4.747 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.350 5.647 -7.439 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.017 6.347 -5.178 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.067 6.644 -6.526 1.00 0.00 C ATOM 0 HA PHE A 46 -4.898 1.943 -5.922 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.844 2.403 -5.334 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.606 2.591 -4.108 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.806 3.582 -7.722 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.213 4.829 -3.692 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.388 5.876 -8.494 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.794 7.124 -4.461 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.885 7.653 -6.865 1.00 0.00 H new ATOM 667 N TRP A 47 -5.062 0.130 -4.165 1.00 0.00 N ATOM 668 CA TRP A 47 -4.995 -1.081 -3.355 1.00 0.00 C ATOM 669 C TRP A 47 -5.418 -0.799 -1.918 1.00 0.00 C ATOM 670 O TRP A 47 -5.557 0.357 -1.519 1.00 0.00 O ATOM 671 CB TRP A 47 -3.578 -1.657 -3.379 1.00 0.00 C ATOM 672 CG TRP A 47 -3.139 -2.098 -4.742 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.943 -2.417 -5.799 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.792 -2.271 -5.195 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.177 -2.778 -6.881 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.854 -2.696 -6.536 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.539 -2.107 -4.598 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.711 -2.959 -7.287 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.594 -2.369 -5.344 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.502 -2.790 -6.678 1.00 0.00 C ATOM 0 H TRP A 47 -4.359 0.832 -3.933 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.684 -1.811 -3.780 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.882 -0.906 -3.006 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.527 -2.505 -2.697 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.023 -2.390 -5.786 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.535 -3.061 -7.793 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.458 -1.781 -3.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.780 -3.285 -8.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.567 -2.247 -4.892 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.406 -2.985 -7.236 1.00 0.00 H new ATOM 691 N GLU A 48 -5.621 -1.862 -1.146 1.00 0.00 N ATOM 692 CA GLU A 48 -6.029 -1.726 0.248 1.00 0.00 C ATOM 693 C GLU A 48 -5.001 -2.360 1.180 1.00 0.00 C ATOM 694 O GLU A 48 -4.628 -3.521 1.013 1.00 0.00 O ATOM 695 CB GLU A 48 -7.399 -2.372 0.466 1.00 0.00 C ATOM 696 CG GLU A 48 -8.029 -2.025 1.805 1.00 0.00 C ATOM 697 CD GLU A 48 -9.109 -3.008 2.213 1.00 0.00 C ATOM 698 OE1 GLU A 48 -9.799 -3.538 1.317 1.00 0.00 O ATOM 699 OE2 GLU A 48 -9.265 -3.246 3.429 1.00 0.00 O ATOM 0 H GLU A 48 -5.510 -2.826 -1.461 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.096 -0.663 0.479 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.070 -2.059 -0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.297 -3.455 0.392 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.255 -2.003 2.572 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.455 -1.023 1.753 1.00 0.00 H new ATOM 706 N GLY A 49 -4.546 -1.589 2.163 1.00 0.00 N ATOM 707 CA GLY A 49 -3.565 -2.091 3.107 1.00 0.00 C ATOM 708 C GLY A 49 -3.694 -1.448 4.474 1.00 0.00 C ATOM 709 O GLY A 49 -4.090 -0.289 4.586 1.00 0.00 O ATOM 0 H GLY A 49 -4.840 -0.625 2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.678 -3.171 3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.564 -1.910 2.717 1.00 0.00 H new ATOM 713 N GLU A 50 -3.360 -2.204 5.515 1.00 0.00 N ATOM 714 CA GLU A 50 -3.442 -1.700 6.881 1.00 0.00 C ATOM 715 C GLU A 50 -2.074 -1.239 7.375 1.00 0.00 C ATOM 716 O GLU A 50 -1.080 -1.953 7.239 1.00 0.00 O ATOM 717 CB GLU A 50 -3.997 -2.780 7.813 1.00 0.00 C ATOM 718 CG GLU A 50 -4.156 -2.318 9.252 1.00 0.00 C ATOM 719 CD GLU A 50 -3.996 -3.450 10.249 1.00 0.00 C ATOM 720 OE1 GLU A 50 -2.977 -4.167 10.173 1.00 0.00 O ATOM 721 OE2 GLU A 50 -4.891 -3.619 11.103 1.00 0.00 O ATOM 0 H GLU A 50 -3.031 -3.166 5.439 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.117 -0.844 6.886 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.965 -3.110 7.437 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.334 -3.645 7.789 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.418 -1.544 9.465 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -5.139 -1.864 9.378 1.00 0.00 H new ATOM 793 N ILE A 55 -6.770 1.375 8.286 1.00 0.00 N ATOM 794 CA ILE A 55 -7.213 0.828 7.010 1.00 0.00 C ATOM 795 C ILE A 55 -7.609 1.938 6.043 1.00 0.00 C ATOM 796 O ILE A 55 -8.428 2.797 6.369 1.00 0.00 O ATOM 797 CB ILE A 55 -8.406 -0.129 7.192 1.00 0.00 C ATOM 798 CG1 ILE A 55 -8.028 -1.280 8.127 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.866 -0.664 5.844 1.00 0.00 C ATOM 800 CD1 ILE A 55 -9.208 -2.123 8.556 1.00 0.00 C ATOM 0 HA ILE A 55 -6.372 0.273 6.596 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.230 0.424 7.643 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -7.299 -1.918 7.628 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.542 -0.873 9.013 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.710 -1.339 5.989 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -9.171 0.167 5.208 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.047 -1.204 5.368 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.865 -2.919 9.217 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.929 -1.498 9.084 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.682 -2.560 7.677 1.00 0.00 H new ATOM 812 N GLY A 56 -7.023 1.913 4.850 1.00 0.00 N ATOM 813 CA GLY A 56 -7.328 2.922 3.852 1.00 0.00 C ATOM 814 C GLY A 56 -7.054 2.443 2.440 1.00 0.00 C ATOM 815 O GLY A 56 -6.824 1.255 2.214 1.00 0.00 O ATOM 0 H GLY A 56 -6.342 1.212 4.557 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.376 3.208 3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.736 3.815 4.050 1.00 0.00 H new ATOM 819 N VAL A 57 -7.079 3.370 1.487 1.00 0.00 N ATOM 820 CA VAL A 57 -6.832 3.036 0.090 1.00 0.00 C ATOM 821 C VAL A 57 -5.807 3.980 -0.528 1.00 0.00 C ATOM 822 O VAL A 57 -5.857 5.192 -0.317 1.00 0.00 O ATOM 823 CB VAL A 57 -8.129 3.091 -0.738 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.117 2.041 -0.254 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.743 4.482 -0.674 1.00 0.00 C ATOM 0 H VAL A 57 -7.268 4.358 1.658 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.441 2.019 0.072 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.885 2.873 -1.778 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.027 2.095 -0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.674 1.050 -0.357 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.358 2.224 0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.659 4.503 -1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.974 4.731 0.362 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.037 5.210 -1.073 1.00 0.00 H new ATOM 835 N PHE A 58 -4.877 3.417 -1.292 1.00 0.00 N ATOM 836 CA PHE A 58 -3.838 4.209 -1.941 1.00 0.00 C ATOM 837 C PHE A 58 -3.794 3.925 -3.440 1.00 0.00 C ATOM 838 O PHE A 58 -4.238 2.879 -3.912 1.00 0.00 O ATOM 839 CB PHE A 58 -2.474 3.913 -1.314 1.00 0.00 C ATOM 840 CG PHE A 58 -2.257 2.458 -1.012 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.043 1.806 -0.076 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.267 1.741 -1.665 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.845 0.467 0.205 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.065 0.402 -1.389 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.855 -0.236 -0.454 1.00 0.00 C ATOM 0 H PHE A 58 -4.821 2.415 -1.477 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.076 5.263 -1.795 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.690 4.257 -1.989 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.375 4.486 -0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.820 2.350 0.440 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.646 2.234 -2.398 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.463 -0.029 0.939 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.289 -0.145 -1.905 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.699 -1.283 -0.238 1.00 0.00 H new ATOM 855 N PRO A 59 -3.247 4.880 -4.206 1.00 0.00 N ATOM 856 CA PRO A 59 -3.132 4.757 -5.663 1.00 0.00 C ATOM 857 C PRO A 59 -2.111 3.703 -6.076 1.00 0.00 C ATOM 858 O PRO A 59 -2.010 3.349 -7.251 1.00 0.00 O ATOM 859 CB PRO A 59 -2.671 6.149 -6.101 1.00 0.00 C ATOM 860 CG PRO A 59 -1.980 6.713 -4.908 1.00 0.00 C ATOM 861 CD PRO A 59 -2.699 6.154 -3.711 1.00 0.00 C ATOM 0 HA PRO A 59 -4.069 4.440 -6.121 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.999 6.092 -6.957 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.516 6.770 -6.399 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.927 6.432 -4.897 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.019 7.802 -4.913 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.022 6.001 -2.871 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.487 6.824 -3.367 1.00 0.00 H new ATOM 869 N SER A 60 -1.355 3.204 -5.103 1.00 0.00 N ATOM 870 CA SER A 60 -0.339 2.192 -5.367 1.00 0.00 C ATOM 871 C SER A 60 0.710 2.717 -6.343 1.00 0.00 C ATOM 872 O SER A 60 1.363 1.945 -7.045 1.00 0.00 O ATOM 873 CB SER A 60 -0.985 0.924 -5.929 1.00 0.00 C ATOM 874 OG SER A 60 -1.059 0.973 -7.343 1.00 0.00 O ATOM 0 H SER A 60 -1.427 3.484 -4.125 1.00 0.00 H new ATOM 0 HA SER A 60 0.154 1.953 -4.424 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.408 0.052 -5.622 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.986 0.807 -5.513 1.00 0.00 H new ATOM 0 HG SER A 60 -1.449 1.828 -7.621 1.00 0.00 H new ATOM 880 N VAL A 61 0.867 4.037 -6.380 1.00 0.00 N ATOM 881 CA VAL A 61 1.836 4.667 -7.268 1.00 0.00 C ATOM 882 C VAL A 61 2.902 5.416 -6.476 1.00 0.00 C ATOM 883 O VAL A 61 4.022 5.609 -6.949 1.00 0.00 O ATOM 884 CB VAL A 61 1.153 5.646 -8.241 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.027 4.952 -8.993 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.634 6.865 -7.494 1.00 0.00 C ATOM 0 H VAL A 61 0.335 4.690 -5.805 1.00 0.00 H new ATOM 0 HA VAL A 61 2.307 3.867 -7.840 1.00 0.00 H new ATOM 0 HB VAL A 61 1.891 5.982 -8.969 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.444 5.659 -9.676 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.431 4.114 -9.560 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.714 4.586 -8.282 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.155 7.546 -8.197 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.090 6.550 -6.743 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.465 7.374 -7.006 1.00 0.00 H new ATOM 896 N LEU A 62 2.545 5.836 -5.267 1.00 0.00 N ATOM 897 CA LEU A 62 3.471 6.564 -4.406 1.00 0.00 C ATOM 898 C LEU A 62 4.203 5.613 -3.465 1.00 0.00 C ATOM 899 O LEU A 62 4.746 6.030 -2.442 1.00 0.00 O ATOM 900 CB LEU A 62 2.721 7.624 -3.597 1.00 0.00 C ATOM 901 CG LEU A 62 1.982 8.688 -4.409 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.103 9.536 -3.502 1.00 0.00 C ATOM 903 CD2 LEU A 62 2.970 9.563 -5.166 1.00 0.00 C ATOM 0 H LEU A 62 1.622 5.685 -4.861 1.00 0.00 H new ATOM 0 HA LEU A 62 4.208 7.055 -5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.999 7.119 -2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.434 8.125 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 62 1.343 8.185 -5.135 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.585 10.288 -4.097 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.371 8.899 -3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.722 10.030 -2.753 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.426 10.315 -5.738 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.635 10.057 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.558 8.945 -5.845 1.00 0.00 H new ATOM 915 N VAL A 63 4.215 4.332 -3.818 1.00 0.00 N ATOM 916 CA VAL A 63 4.883 3.321 -3.007 1.00 0.00 C ATOM 917 C VAL A 63 5.838 2.483 -3.849 1.00 0.00 C ATOM 918 O VAL A 63 5.827 2.558 -5.077 1.00 0.00 O ATOM 919 CB VAL A 63 3.865 2.388 -2.324 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.966 3.175 -1.383 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.042 1.645 -3.365 1.00 0.00 C ATOM 0 H VAL A 63 3.769 3.969 -4.661 1.00 0.00 H new ATOM 0 HA VAL A 63 5.449 3.852 -2.242 1.00 0.00 H new ATOM 0 HB VAL A 63 4.412 1.652 -1.734 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.254 2.499 -0.910 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.574 3.656 -0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.425 3.935 -1.947 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.328 0.990 -2.865 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.504 2.363 -3.984 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.703 1.048 -3.993 1.00 0.00 H new ATOM 931 N GLU A 64 6.665 1.686 -3.180 1.00 0.00 N ATOM 932 CA GLU A 64 7.628 0.834 -3.868 1.00 0.00 C ATOM 933 C GLU A 64 7.463 -0.624 -3.447 1.00 0.00 C ATOM 934 O GLU A 64 6.818 -0.921 -2.442 1.00 0.00 O ATOM 935 CB GLU A 64 9.055 1.302 -3.576 1.00 0.00 C ATOM 936 CG GLU A 64 9.558 0.901 -2.200 1.00 0.00 C ATOM 937 CD GLU A 64 10.195 -0.475 -2.188 1.00 0.00 C ATOM 938 OE1 GLU A 64 10.738 -0.885 -3.236 1.00 0.00 O ATOM 939 OE2 GLU A 64 10.151 -1.141 -1.133 1.00 0.00 O ATOM 0 H GLU A 64 6.688 1.612 -2.163 1.00 0.00 H new ATOM 0 HA GLU A 64 7.440 0.908 -4.939 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.725 0.892 -4.332 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.098 2.387 -3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 64 10.285 1.636 -1.855 1.00 0.00 H new ATOM 0 HG3 GLU A 64 8.727 0.918 -1.495 1.00 0.00 H new ATOM 946 N GLU A 65 8.049 -1.528 -4.225 1.00 0.00 N ATOM 947 CA GLU A 65 7.966 -2.955 -3.934 1.00 0.00 C ATOM 948 C GLU A 65 9.227 -3.440 -3.224 1.00 0.00 C ATOM 949 O GLU A 65 10.343 -3.210 -3.690 1.00 0.00 O ATOM 950 CB GLU A 65 7.757 -3.750 -5.224 1.00 0.00 C ATOM 951 CG GLU A 65 7.148 -5.124 -5.000 1.00 0.00 C ATOM 952 CD GLU A 65 7.513 -6.109 -6.094 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.826 -6.119 -7.137 1.00 0.00 O ATOM 954 OE2 GLU A 65 8.486 -6.868 -5.907 1.00 0.00 O ATOM 0 H GLU A 65 8.586 -1.298 -5.061 1.00 0.00 H new ATOM 0 HA GLU A 65 7.113 -3.116 -3.274 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.111 -3.180 -5.892 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.716 -3.865 -5.730 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.483 -5.514 -4.039 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.063 -5.032 -4.946 1.00 0.00 H new ATOM 961 N LEU A 66 9.040 -4.111 -2.093 1.00 0.00 N ATOM 962 CA LEU A 66 10.162 -4.629 -1.317 1.00 0.00 C ATOM 963 C LEU A 66 10.694 -5.922 -1.925 1.00 0.00 C ATOM 964 O LEU A 66 10.031 -6.959 -1.881 1.00 0.00 O ATOM 965 CB LEU A 66 9.736 -4.870 0.133 1.00 0.00 C ATOM 966 CG LEU A 66 9.352 -3.627 0.936 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.402 -3.993 2.065 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.596 -2.942 1.484 1.00 0.00 C ATOM 0 H LEU A 66 8.123 -4.309 -1.693 1.00 0.00 H new ATOM 0 HA LEU A 66 10.959 -3.886 -1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.887 -5.554 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.551 -5.375 0.651 1.00 0.00 H new ATOM 0 HG LEU A 66 8.841 -2.931 0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.140 -3.096 2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.498 -4.439 1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.886 -4.708 2.731 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.304 -2.059 2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.134 -3.631 2.134 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.241 -2.644 0.658 1.00 0.00 H new