USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 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+ -154:sc= -0.804 (180deg=-2.9!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 173:sc= 0.825 USER MOD Single : A 20 GLN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 32:sc= 0.333 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot -15:sc= 0.731 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.207 -9.366 0.179 1.00 0.00 N ATOM 83 CA CYS A 9 3.245 -8.475 -0.326 1.00 0.00 C ATOM 84 C CYS A 9 3.252 -7.158 0.442 1.00 0.00 C ATOM 85 O CYS A 9 2.252 -6.777 1.051 1.00 0.00 O ATOM 86 CB CYS A 9 3.037 -8.209 -1.818 1.00 0.00 C ATOM 87 SG CYS A 9 3.514 -9.586 -2.887 1.00 0.00 S ATOM 0 HA CYS A 9 4.209 -8.963 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.987 -7.976 -1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.611 -7.327 -2.102 1.00 0.00 H new ATOM 0 HG CYS A 9 3.299 -9.266 -4.129 1.00 0.00 H new ATOM 93 N PHE A 10 4.387 -6.466 0.411 1.00 0.00 N ATOM 94 CA PHE A 10 4.525 -5.192 1.106 1.00 0.00 C ATOM 95 C PHE A 10 5.138 -4.136 0.191 1.00 0.00 C ATOM 96 O PHE A 10 5.771 -4.461 -0.814 1.00 0.00 O ATOM 97 CB PHE A 10 5.389 -5.362 2.358 1.00 0.00 C ATOM 98 CG PHE A 10 4.760 -6.235 3.406 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.557 -7.585 3.171 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.373 -5.706 4.627 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.979 -8.391 4.133 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.794 -6.507 5.593 1.00 0.00 C ATOM 103 CZ PHE A 10 3.597 -7.851 5.346 1.00 0.00 C ATOM 0 H PHE A 10 5.224 -6.767 -0.088 1.00 0.00 H new ATOM 0 HA PHE A 10 3.530 -4.858 1.401 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.351 -5.788 2.071 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.590 -4.380 2.787 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.854 -8.013 2.225 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.526 -4.656 4.826 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.826 -9.442 3.937 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.496 -6.082 6.540 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.145 -8.479 6.100 1.00 0.00 H new ATOM 113 N VAL A 11 4.945 -2.870 0.546 1.00 0.00 N ATOM 114 CA VAL A 11 5.479 -1.765 -0.242 1.00 0.00 C ATOM 115 C VAL A 11 5.903 -0.606 0.653 1.00 0.00 C ATOM 116 O VAL A 11 5.278 -0.339 1.679 1.00 0.00 O ATOM 117 CB VAL A 11 4.447 -1.258 -1.267 1.00 0.00 C ATOM 118 CG1 VAL A 11 4.037 -2.377 -2.211 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.234 -0.675 -0.558 1.00 0.00 C ATOM 0 H VAL A 11 4.423 -2.584 1.374 1.00 0.00 H new ATOM 0 HA VAL A 11 6.351 -2.147 -0.773 1.00 0.00 H new ATOM 0 HB VAL A 11 4.908 -0.467 -1.859 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.308 -2.000 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.914 -2.743 -2.745 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.595 -3.192 -1.638 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.515 -0.322 -1.297 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.770 -1.443 0.061 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.546 0.158 0.071 1.00 0.00 H new ATOM 129 N LYS A 12 6.969 0.080 0.257 1.00 0.00 N ATOM 130 CA LYS A 12 7.478 1.213 1.022 1.00 0.00 C ATOM 131 C LYS A 12 7.034 2.533 0.399 1.00 0.00 C ATOM 132 O LYS A 12 7.247 2.771 -0.790 1.00 0.00 O ATOM 133 CB LYS A 12 9.005 1.160 1.096 1.00 0.00 C ATOM 134 CG LYS A 12 9.610 2.249 1.965 1.00 0.00 C ATOM 135 CD LYS A 12 11.111 2.358 1.759 1.00 0.00 C ATOM 136 CE LYS A 12 11.450 3.327 0.636 1.00 0.00 C ATOM 137 NZ LYS A 12 11.343 2.684 -0.703 1.00 0.00 N ATOM 0 H LYS A 12 7.498 -0.128 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 12 7.069 1.152 2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.308 0.187 1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.412 1.243 0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.140 3.204 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.400 2.037 3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.583 2.691 2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.520 1.374 1.528 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.779 4.185 0.682 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.462 3.706 0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.968 3.174 -1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.626 1.686 -0.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.360 2.742 -1.039 1.00 0.00 H new ATOM 151 N ALA A 13 6.418 3.387 1.209 1.00 0.00 N ATOM 152 CA ALA A 13 5.949 4.684 0.737 1.00 0.00 C ATOM 153 C ALA A 13 7.118 5.602 0.400 1.00 0.00 C ATOM 154 O ALA A 13 7.672 6.267 1.276 1.00 0.00 O ATOM 155 CB ALA A 13 5.051 5.332 1.782 1.00 0.00 C ATOM 0 H ALA A 13 6.232 3.204 2.195 1.00 0.00 H new ATOM 0 HA ALA A 13 5.373 4.524 -0.174 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.708 6.300 1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.191 4.690 1.971 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.611 5.471 2.707 1.00 0.00 H new ATOM 161 N LEU A 14 7.491 5.634 -0.875 1.00 0.00 N ATOM 162 CA LEU A 14 8.596 6.470 -1.329 1.00 0.00 C ATOM 163 C LEU A 14 8.436 7.902 -0.828 1.00 0.00 C ATOM 164 O LEU A 14 9.398 8.523 -0.376 1.00 0.00 O ATOM 165 CB LEU A 14 8.678 6.458 -2.856 1.00 0.00 C ATOM 166 CG LEU A 14 8.941 5.098 -3.503 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.689 5.162 -5.002 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.364 4.639 -3.220 1.00 0.00 C ATOM 0 H LEU A 14 7.044 5.090 -1.613 1.00 0.00 H new ATOM 0 HA LEU A 14 9.520 6.062 -0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.743 6.852 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.468 7.143 -3.163 1.00 0.00 H new ATOM 0 HG LEU A 14 8.253 4.372 -3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.881 4.185 -5.445 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.653 5.446 -5.185 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.352 5.901 -5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.533 3.669 -3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.068 5.366 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.511 4.553 -2.143 1.00 0.00 H new ATOM 180 N TYR A 15 7.216 8.419 -0.911 1.00 0.00 N ATOM 181 CA TYR A 15 6.930 9.778 -0.466 1.00 0.00 C ATOM 182 C TYR A 15 5.693 9.810 0.426 1.00 0.00 C ATOM 183 O TYR A 15 4.665 9.214 0.104 1.00 0.00 O ATOM 184 CB TYR A 15 6.727 10.699 -1.671 1.00 0.00 C ATOM 185 CG TYR A 15 7.721 10.464 -2.786 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.479 9.512 -3.769 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.902 11.193 -2.856 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.384 9.294 -4.789 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.812 10.982 -3.874 1.00 0.00 C ATOM 190 CZ TYR A 15 9.549 10.031 -4.838 1.00 0.00 C ATOM 191 OH TYR A 15 10.453 9.817 -5.853 1.00 0.00 O ATOM 0 H TYR A 15 6.409 7.918 -1.282 1.00 0.00 H new ATOM 0 HA TYR A 15 7.783 10.131 0.114 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.718 10.559 -2.059 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.801 11.736 -1.342 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.568 8.933 -3.735 1.00 0.00 H new ATOM 0 HD2 TYR A 15 9.112 11.937 -2.102 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.181 8.550 -5.545 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.724 11.559 -3.915 1.00 0.00 H new ATOM 0 HH TYR A 15 11.219 10.419 -5.741 1.00 0.00 H new ATOM 201 N ASP A 16 5.799 10.512 1.549 1.00 0.00 N ATOM 202 CA ASP A 16 4.690 10.625 2.489 1.00 0.00 C ATOM 203 C ASP A 16 3.402 11.004 1.765 1.00 0.00 C ATOM 204 O ASP A 16 3.343 12.020 1.072 1.00 0.00 O ATOM 205 CB ASP A 16 5.009 11.664 3.565 1.00 0.00 C ATOM 206 CG ASP A 16 4.631 13.070 3.144 1.00 0.00 C ATOM 207 OD1 ASP A 16 5.427 13.708 2.423 1.00 0.00 O ATOM 208 OD2 ASP A 16 3.538 13.532 3.534 1.00 0.00 O ATOM 0 H ASP A 16 6.642 11.012 1.831 1.00 0.00 H new ATOM 0 HA ASP A 16 4.548 9.654 2.964 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.478 11.408 4.482 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.074 11.631 3.793 1.00 0.00 H new ATOM 213 N TYR A 17 2.373 10.180 1.930 1.00 0.00 N ATOM 214 CA TYR A 17 1.086 10.427 1.290 1.00 0.00 C ATOM 215 C TYR A 17 0.086 11.009 2.284 1.00 0.00 C ATOM 216 O TYR A 17 0.043 10.606 3.446 1.00 0.00 O ATOM 217 CB TYR A 17 0.533 9.132 0.692 1.00 0.00 C ATOM 218 CG TYR A 17 -0.812 9.300 0.024 1.00 0.00 C ATOM 219 CD1 TYR A 17 -1.024 10.302 -0.915 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.872 8.454 0.330 1.00 0.00 C ATOM 221 CE1 TYR A 17 -2.252 10.459 -1.527 1.00 0.00 C ATOM 222 CE2 TYR A 17 -3.103 8.603 -0.279 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.289 9.607 -1.206 1.00 0.00 C ATOM 224 OH TYR A 17 -4.513 9.759 -1.815 1.00 0.00 O ATOM 0 H TYR A 17 2.405 9.336 2.501 1.00 0.00 H new ATOM 0 HA TYR A 17 1.240 11.152 0.491 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.245 8.745 -0.037 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.447 8.385 1.481 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.214 10.970 -1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.731 7.667 1.056 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.400 11.245 -2.253 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.916 7.937 -0.030 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.096 9.011 -1.568 1.00 0.00 H new ATOM 234 N GLU A 18 -0.718 11.959 1.817 1.00 0.00 N ATOM 235 CA GLU A 18 -1.719 12.597 2.664 1.00 0.00 C ATOM 236 C GLU A 18 -3.129 12.230 2.212 1.00 0.00 C ATOM 237 O GLU A 18 -3.645 12.781 1.241 1.00 0.00 O ATOM 238 CB GLU A 18 -1.544 14.117 2.642 1.00 0.00 C ATOM 239 CG GLU A 18 -1.032 14.652 1.315 1.00 0.00 C ATOM 240 CD GLU A 18 -0.656 16.119 1.383 1.00 0.00 C ATOM 241 OE1 GLU A 18 0.328 16.448 2.078 1.00 0.00 O ATOM 242 OE2 GLU A 18 -1.346 16.938 0.740 1.00 0.00 O ATOM 0 H GLU A 18 -0.696 12.304 0.857 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.578 12.237 3.683 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.501 14.588 2.869 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.851 14.406 3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.163 14.072 1.005 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.797 14.512 0.552 1.00 0.00 H new ATOM 249 N GLY A 19 -3.748 11.293 2.925 1.00 0.00 N ATOM 250 CA GLY A 19 -5.092 10.867 2.583 1.00 0.00 C ATOM 251 C GLY A 19 -6.114 11.972 2.763 1.00 0.00 C ATOM 252 O GLY A 19 -6.254 12.524 3.854 1.00 0.00 O ATOM 0 H GLY A 19 -3.342 10.822 3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.109 10.525 1.548 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.369 10.015 3.204 1.00 0.00 H new ATOM 256 N GLN A 20 -6.829 12.295 1.690 1.00 0.00 N ATOM 257 CA GLN A 20 -7.841 13.344 1.734 1.00 0.00 C ATOM 258 C GLN A 20 -8.968 12.971 2.693 1.00 0.00 C ATOM 259 O GLN A 20 -9.384 13.780 3.523 1.00 0.00 O ATOM 260 CB GLN A 20 -8.407 13.595 0.336 1.00 0.00 C ATOM 261 CG GLN A 20 -7.525 14.482 -0.527 1.00 0.00 C ATOM 262 CD GLN A 20 -8.318 15.293 -1.533 1.00 0.00 C ATOM 263 OE1 GLN A 20 -8.113 15.176 -2.742 1.00 0.00 O ATOM 264 NE2 GLN A 20 -9.231 16.120 -1.039 1.00 0.00 N ATOM 0 H GLN A 20 -6.726 11.846 0.780 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.367 14.257 2.095 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.549 12.638 -0.167 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.391 14.055 0.429 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.959 15.158 0.114 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.800 13.863 -1.056 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.368 16.185 -0.030 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.796 16.690 -1.668 1.00 0.00 H new ATOM 273 N THR A 21 -9.459 11.742 2.572 1.00 0.00 N ATOM 274 CA THR A 21 -10.538 11.263 3.426 1.00 0.00 C ATOM 275 C THR A 21 -10.120 10.014 4.193 1.00 0.00 C ATOM 276 O THR A 21 -9.277 9.244 3.732 1.00 0.00 O ATOM 277 CB THR A 21 -11.805 10.948 2.607 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.526 9.923 1.648 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.311 12.193 1.894 1.00 0.00 C ATOM 0 H THR A 21 -9.126 11.060 1.890 1.00 0.00 H new ATOM 0 HA THR A 21 -10.760 12.063 4.133 1.00 0.00 H new ATOM 0 HB THR A 21 -12.578 10.602 3.293 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.337 9.728 1.133 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.206 11.947 1.322 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.550 12.961 2.629 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.540 12.564 1.219 1.00 0.00 H new ATOM 287 N ASP A 22 -10.714 9.818 5.365 1.00 0.00 N ATOM 288 CA ASP A 22 -10.403 8.660 6.195 1.00 0.00 C ATOM 289 C ASP A 22 -10.279 7.399 5.346 1.00 0.00 C ATOM 290 O ASP A 22 -9.328 6.631 5.493 1.00 0.00 O ATOM 291 CB ASP A 22 -11.483 8.467 7.262 1.00 0.00 C ATOM 292 CG ASP A 22 -11.541 7.041 7.774 1.00 0.00 C ATOM 293 OD1 ASP A 22 -10.468 6.420 7.926 1.00 0.00 O ATOM 294 OD2 ASP A 22 -12.660 6.547 8.025 1.00 0.00 O ATOM 0 H ASP A 22 -11.413 10.446 5.762 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.446 8.841 6.685 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.291 9.142 8.096 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -12.453 8.741 6.847 1.00 0.00 H new ATOM 299 N ASP A 23 -11.244 7.193 4.457 1.00 0.00 N ATOM 300 CA ASP A 23 -11.243 6.026 3.583 1.00 0.00 C ATOM 301 C ASP A 23 -9.840 5.747 3.051 1.00 0.00 C ATOM 302 O ASP A 23 -9.410 4.596 2.984 1.00 0.00 O ATOM 303 CB ASP A 23 -12.212 6.233 2.418 1.00 0.00 C ATOM 304 CG ASP A 23 -13.631 5.831 2.767 1.00 0.00 C ATOM 305 OD1 ASP A 23 -14.157 6.333 3.783 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.216 5.014 2.026 1.00 0.00 O ATOM 0 H ASP A 23 -12.038 7.820 4.323 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.569 5.165 4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.198 7.281 2.119 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.873 5.652 1.560 1.00 0.00 H new ATOM 311 N GLU A 24 -9.134 6.808 2.674 1.00 0.00 N ATOM 312 CA GLU A 24 -7.781 6.676 2.147 1.00 0.00 C ATOM 313 C GLU A 24 -6.792 6.349 3.261 1.00 0.00 C ATOM 314 O GLU A 24 -7.178 6.171 4.417 1.00 0.00 O ATOM 315 CB GLU A 24 -7.359 7.964 1.437 1.00 0.00 C ATOM 316 CG GLU A 24 -8.002 8.146 0.072 1.00 0.00 C ATOM 317 CD GLU A 24 -7.179 7.536 -1.046 1.00 0.00 C ATOM 318 OE1 GLU A 24 -5.942 7.451 -0.893 1.00 0.00 O ATOM 319 OE2 GLU A 24 -7.771 7.144 -2.073 1.00 0.00 O ATOM 0 H GLU A 24 -9.476 7.768 2.724 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.777 5.856 1.429 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.615 8.816 2.066 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.275 7.967 1.322 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.993 7.692 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.140 9.210 -0.122 1.00 0.00 H new ATOM 326 N LEU A 25 -5.514 6.270 2.906 1.00 0.00 N ATOM 327 CA LEU A 25 -4.468 5.963 3.875 1.00 0.00 C ATOM 328 C LEU A 25 -3.416 7.067 3.908 1.00 0.00 C ATOM 329 O LEU A 25 -2.990 7.564 2.866 1.00 0.00 O ATOM 330 CB LEU A 25 -3.809 4.625 3.537 1.00 0.00 C ATOM 331 CG LEU A 25 -3.259 3.829 4.722 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.395 3.305 5.586 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.384 2.683 4.235 1.00 0.00 C ATOM 0 H LEU A 25 -5.177 6.414 1.954 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.928 5.895 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.538 4.005 3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.992 4.811 2.840 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.646 4.495 5.329 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.985 2.741 6.424 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.981 4.143 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.035 2.655 4.990 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.002 2.128 5.092 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.974 2.017 3.605 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.549 3.082 3.659 1.00 0.00 H new ATOM 345 N SER A 26 -2.999 7.445 5.113 1.00 0.00 N ATOM 346 CA SER A 26 -1.998 8.491 5.282 1.00 0.00 C ATOM 347 C SER A 26 -0.759 7.948 5.989 1.00 0.00 C ATOM 348 O SER A 26 -0.822 7.538 7.148 1.00 0.00 O ATOM 349 CB SER A 26 -2.581 9.661 6.077 1.00 0.00 C ATOM 350 OG SER A 26 -3.122 9.220 7.310 1.00 0.00 O ATOM 0 H SER A 26 -3.339 7.042 5.986 1.00 0.00 H new ATOM 0 HA SER A 26 -1.706 8.843 4.293 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.804 10.402 6.262 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.357 10.152 5.491 1.00 0.00 H new ATOM 0 HG SER A 26 -2.610 8.450 7.635 1.00 0.00 H new ATOM 356 N PHE A 27 0.366 7.949 5.282 1.00 0.00 N ATOM 357 CA PHE A 27 1.620 7.457 5.840 1.00 0.00 C ATOM 358 C PHE A 27 2.764 8.422 5.543 1.00 0.00 C ATOM 359 O PHE A 27 2.762 9.136 4.541 1.00 0.00 O ATOM 360 CB PHE A 27 1.945 6.073 5.274 1.00 0.00 C ATOM 361 CG PHE A 27 1.417 5.854 3.885 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.072 6.390 2.788 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.267 5.110 3.677 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.587 6.191 1.509 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.222 4.907 2.400 1.00 0.00 C ATOM 366 CZ PHE A 27 0.440 5.447 1.315 1.00 0.00 C ATOM 0 H PHE A 27 0.435 8.285 4.321 1.00 0.00 H new ATOM 0 HA PHE A 27 1.503 7.382 6.921 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.026 5.936 5.269 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.531 5.312 5.936 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.971 6.970 2.934 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.253 4.684 4.522 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.105 6.617 0.662 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.121 4.327 2.251 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.061 5.288 0.316 1.00 0.00 H new ATOM 376 N PRO A 28 3.764 8.445 6.436 1.00 0.00 N ATOM 377 CA PRO A 28 4.933 9.318 6.293 1.00 0.00 C ATOM 378 C PRO A 28 5.838 8.890 5.143 1.00 0.00 C ATOM 379 O PRO A 28 5.495 7.995 4.371 1.00 0.00 O ATOM 380 CB PRO A 28 5.659 9.162 7.631 1.00 0.00 C ATOM 381 CG PRO A 28 5.242 7.823 8.134 1.00 0.00 C ATOM 382 CD PRO A 28 3.832 7.621 7.655 1.00 0.00 C ATOM 0 HA PRO A 28 4.649 10.345 6.064 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.740 9.218 7.504 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.379 9.952 8.328 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.899 7.041 7.753 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.294 7.781 9.222 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.626 6.572 7.443 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.105 7.944 8.400 1.00 0.00 H new ATOM 390 N GLU A 29 6.996 9.535 5.035 1.00 0.00 N ATOM 391 CA GLU A 29 7.950 9.220 3.978 1.00 0.00 C ATOM 392 C GLU A 29 8.787 7.999 4.347 1.00 0.00 C ATOM 393 O GLU A 29 9.730 8.094 5.132 1.00 0.00 O ATOM 394 CB GLU A 29 8.864 10.418 3.712 1.00 0.00 C ATOM 395 CG GLU A 29 9.743 10.252 2.484 1.00 0.00 C ATOM 396 CD GLU A 29 10.234 11.577 1.934 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.026 12.250 2.626 1.00 0.00 O ATOM 398 OE2 GLU A 29 9.826 11.940 0.811 1.00 0.00 O ATOM 0 H GLU A 29 7.296 10.278 5.666 1.00 0.00 H new ATOM 0 HA GLU A 29 7.388 8.993 3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.252 11.312 3.592 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.498 10.581 4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.600 9.628 2.737 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.184 9.727 1.710 1.00 0.00 H new ATOM 405 N GLY A 30 8.435 6.852 3.776 1.00 0.00 N ATOM 406 CA GLY A 30 9.163 5.628 4.057 1.00 0.00 C ATOM 407 C GLY A 30 8.439 4.738 5.048 1.00 0.00 C ATOM 408 O GLY A 30 9.037 4.251 6.007 1.00 0.00 O ATOM 0 H GLY A 30 7.658 6.748 3.123 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.319 5.080 3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.149 5.877 4.450 1.00 0.00 H new ATOM 412 N ALA A 31 7.148 4.526 4.817 1.00 0.00 N ATOM 413 CA ALA A 31 6.342 3.688 5.697 1.00 0.00 C ATOM 414 C ALA A 31 6.021 2.351 5.038 1.00 0.00 C ATOM 415 O ALA A 31 5.775 2.285 3.833 1.00 0.00 O ATOM 416 CB ALA A 31 5.060 4.409 6.084 1.00 0.00 C ATOM 0 H ALA A 31 6.637 4.923 4.028 1.00 0.00 H new ATOM 0 HA ALA A 31 6.920 3.489 6.599 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.468 3.772 6.741 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.306 5.336 6.603 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.486 4.637 5.186 1.00 0.00 H new ATOM 422 N ILE A 32 6.025 1.288 5.836 1.00 0.00 N ATOM 423 CA ILE A 32 5.734 -0.048 5.329 1.00 0.00 C ATOM 424 C ILE A 32 4.230 -0.289 5.248 1.00 0.00 C ATOM 425 O ILE A 32 3.492 0.014 6.186 1.00 0.00 O ATOM 426 CB ILE A 32 6.370 -1.136 6.213 1.00 0.00 C ATOM 427 CG1 ILE A 32 7.881 -0.918 6.321 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.068 -2.518 5.652 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.504 -0.371 5.056 1.00 0.00 C ATOM 0 H ILE A 32 6.226 1.326 6.835 1.00 0.00 H new ATOM 0 HA ILE A 32 6.164 -0.107 4.329 1.00 0.00 H new ATOM 0 HB ILE A 32 5.940 -1.069 7.212 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.083 -0.231 7.143 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.360 -1.865 6.572 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.524 -3.277 6.288 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.989 -2.671 5.622 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.474 -2.598 4.644 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.576 -0.242 5.205 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.333 -1.068 4.235 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.052 0.591 4.815 1.00 0.00 H new ATOM 441 N ILE A 33 3.784 -0.836 4.123 1.00 0.00 N ATOM 442 CA ILE A 33 2.369 -1.121 3.921 1.00 0.00 C ATOM 443 C ILE A 33 2.156 -2.566 3.482 1.00 0.00 C ATOM 444 O ILE A 33 2.857 -3.068 2.604 1.00 0.00 O ATOM 445 CB ILE A 33 1.750 -0.181 2.870 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.969 1.280 3.269 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.266 -0.474 2.707 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.695 2.260 2.150 1.00 0.00 C ATOM 0 H ILE A 33 4.382 -1.091 3.337 1.00 0.00 H new ATOM 0 HA ILE A 33 1.875 -0.958 4.879 1.00 0.00 H new ATOM 0 HB ILE A 33 2.242 -0.355 1.913 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.324 1.518 4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.998 1.405 3.607 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.158 0.198 1.961 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.132 -1.506 2.383 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.241 -0.324 3.660 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.871 3.276 2.505 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.358 2.049 1.311 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.659 2.163 1.827 1.00 0.00 H new ATOM 460 N ARG A 34 1.183 -3.229 4.099 1.00 0.00 N ATOM 461 CA ARG A 34 0.877 -4.616 3.771 1.00 0.00 C ATOM 462 C ARG A 34 -0.267 -4.697 2.764 1.00 0.00 C ATOM 463 O ARG A 34 -1.430 -4.497 3.113 1.00 0.00 O ATOM 464 CB ARG A 34 0.510 -5.392 5.038 1.00 0.00 C ATOM 465 CG ARG A 34 0.178 -6.853 4.782 1.00 0.00 C ATOM 466 CD ARG A 34 -0.565 -7.469 5.957 1.00 0.00 C ATOM 467 NE ARG A 34 0.258 -7.512 7.163 1.00 0.00 N ATOM 468 CZ ARG A 34 -0.051 -8.228 8.238 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.158 -8.959 8.257 1.00 0.00 N ATOM 470 NH2 ARG A 34 0.748 -8.215 9.297 1.00 0.00 N ATOM 0 H ARG A 34 0.593 -2.828 4.828 1.00 0.00 H new ATOM 0 HA ARG A 34 1.765 -5.062 3.323 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.340 -5.335 5.742 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.345 -4.912 5.513 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.430 -6.937 3.881 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.097 -7.410 4.599 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.469 -6.894 6.156 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.880 -8.479 5.697 1.00 0.00 H new ATOM 0 HE ARG A 34 1.117 -6.962 7.180 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.774 -8.972 7.444 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.393 -9.508 9.084 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.600 -7.655 9.286 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.510 -8.765 10.122 1.00 0.00 H new ATOM 484 N ILE A 35 0.074 -4.992 1.514 1.00 0.00 N ATOM 485 CA ILE A 35 -0.924 -5.100 0.456 1.00 0.00 C ATOM 486 C ILE A 35 -1.934 -6.200 0.764 1.00 0.00 C ATOM 487 O ILE A 35 -1.750 -7.354 0.373 1.00 0.00 O ATOM 488 CB ILE A 35 -0.269 -5.386 -0.908 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.675 -4.246 -1.294 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.335 -5.583 -1.976 1.00 0.00 C ATOM 491 CD1 ILE A 35 0.004 -2.891 -1.331 1.00 0.00 C ATOM 0 H ILE A 35 1.033 -5.160 1.209 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.439 -4.141 0.408 1.00 0.00 H new ATOM 0 HB ILE A 35 0.314 -6.304 -0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.502 -4.214 -0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.104 -4.457 -2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.857 -5.784 -2.935 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.971 -6.425 -1.704 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.942 -4.681 -2.055 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.733 -2.131 -1.612 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.805 -2.905 -2.062 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.401 -2.659 -0.346 1.00 0.00 H new ATOM 503 N LEU A 36 -3.002 -5.836 1.465 1.00 0.00 N ATOM 504 CA LEU A 36 -4.043 -6.793 1.824 1.00 0.00 C ATOM 505 C LEU A 36 -4.736 -7.336 0.579 1.00 0.00 C ATOM 506 O LEU A 36 -4.940 -8.542 0.446 1.00 0.00 O ATOM 507 CB LEU A 36 -5.071 -6.135 2.747 1.00 0.00 C ATOM 508 CG LEU A 36 -4.616 -5.883 4.185 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.559 -4.913 4.881 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.533 -7.193 4.955 1.00 0.00 C ATOM 0 H LEU A 36 -3.170 -4.886 1.796 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.572 -7.625 2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.367 -5.182 2.308 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.961 -6.764 2.773 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.622 -5.436 4.158 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.219 -4.746 5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.569 -3.966 4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.565 -5.332 4.897 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.208 -6.995 5.976 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.514 -7.668 4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.818 -7.856 4.469 1.00 0.00 H new ATOM 522 N ASN A 37 -5.094 -6.437 -0.333 1.00 0.00 N ATOM 523 CA ASN A 37 -5.763 -6.827 -1.569 1.00 0.00 C ATOM 524 C ASN A 37 -5.153 -6.106 -2.768 1.00 0.00 C ATOM 525 O ASN A 37 -4.847 -4.916 -2.701 1.00 0.00 O ATOM 526 CB ASN A 37 -7.259 -6.519 -1.483 1.00 0.00 C ATOM 527 CG ASN A 37 -8.094 -7.472 -2.316 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.066 -7.428 -3.546 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.844 -8.341 -1.647 1.00 0.00 N ATOM 0 H ASN A 37 -4.932 -5.434 -0.239 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.627 -7.900 -1.704 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.579 -6.574 -0.443 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.437 -5.497 -1.818 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.427 -9.007 -2.153 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.836 -8.342 -0.627 1.00 0.00 H new ATOM 647 N PHE A 46 -5.862 1.871 -7.475 1.00 0.00 N ATOM 648 CA PHE A 46 -5.565 1.939 -6.049 1.00 0.00 C ATOM 649 C PHE A 46 -5.534 0.544 -5.432 1.00 0.00 C ATOM 650 O PHE A 46 -6.063 -0.410 -6.003 1.00 0.00 O ATOM 651 CB PHE A 46 -6.604 2.803 -5.331 1.00 0.00 C ATOM 652 CG PHE A 46 -6.620 4.232 -5.796 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.891 4.540 -7.120 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.365 5.266 -4.910 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.906 5.853 -7.550 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.379 6.581 -5.335 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.651 6.875 -6.657 1.00 0.00 C ATOM 0 HA PHE A 46 -4.581 2.391 -5.930 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.592 2.369 -5.482 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.406 2.780 -4.259 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.093 3.745 -7.823 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.153 5.042 -3.875 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.117 6.080 -8.585 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.178 7.378 -4.634 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.664 7.902 -6.991 1.00 0.00 H new ATOM 667 N TRP A 47 -4.911 0.434 -4.265 1.00 0.00 N ATOM 668 CA TRP A 47 -4.810 -0.844 -3.570 1.00 0.00 C ATOM 669 C TRP A 47 -5.349 -0.735 -2.148 1.00 0.00 C ATOM 670 O TRP A 47 -5.762 0.339 -1.713 1.00 0.00 O ATOM 671 CB TRP A 47 -3.356 -1.320 -3.543 1.00 0.00 C ATOM 672 CG TRP A 47 -2.869 -1.817 -4.870 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.631 -2.316 -5.889 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.511 -1.864 -5.322 1.00 0.00 C ATOM 675 NE1 TRP A 47 -2.828 -2.670 -6.946 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.524 -2.403 -6.624 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.287 -1.503 -4.754 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.359 -2.588 -7.363 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.869 -1.688 -5.490 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.826 -2.225 -6.783 1.00 0.00 C ATOM 0 H TRP A 47 -4.468 1.214 -3.780 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.413 -1.572 -4.112 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.719 -0.499 -3.214 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.256 -2.116 -2.806 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.706 -2.417 -5.867 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.151 -3.067 -7.828 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.244 -1.087 -3.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.389 -3.004 -8.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.821 -1.414 -5.061 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.746 -2.355 -7.333 1.00 0.00 H new ATOM 691 N GLU A 48 -5.340 -1.854 -1.429 1.00 0.00 N ATOM 692 CA GLU A 48 -5.829 -1.881 -0.055 1.00 0.00 C ATOM 693 C GLU A 48 -4.771 -2.448 0.888 1.00 0.00 C ATOM 694 O GLU A 48 -4.235 -3.531 0.658 1.00 0.00 O ATOM 695 CB GLU A 48 -7.109 -2.715 0.037 1.00 0.00 C ATOM 696 CG GLU A 48 -7.849 -2.549 1.354 1.00 0.00 C ATOM 697 CD GLU A 48 -9.310 -2.944 1.256 1.00 0.00 C ATOM 698 OE1 GLU A 48 -9.648 -3.745 0.359 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.114 -2.452 2.074 1.00 0.00 O ATOM 0 H GLU A 48 -5.000 -2.752 -1.774 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.048 -0.857 0.246 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -7.773 -2.437 -0.781 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.858 -3.767 -0.099 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.363 -3.155 2.118 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.778 -1.511 1.678 1.00 0.00 H new ATOM 706 N GLY A 49 -4.475 -1.705 1.950 1.00 0.00 N ATOM 707 CA GLY A 49 -3.482 -2.148 2.911 1.00 0.00 C ATOM 708 C GLY A 49 -3.791 -1.683 4.320 1.00 0.00 C ATOM 709 O GLY A 49 -4.578 -0.757 4.516 1.00 0.00 O ATOM 0 H GLY A 49 -4.905 -0.805 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.426 -3.236 2.895 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.502 -1.774 2.615 1.00 0.00 H new ATOM 713 N GLU A 50 -3.171 -2.327 5.304 1.00 0.00 N ATOM 714 CA GLU A 50 -3.387 -1.974 6.703 1.00 0.00 C ATOM 715 C GLU A 50 -2.146 -1.314 7.295 1.00 0.00 C ATOM 716 O GLU A 50 -1.069 -1.909 7.329 1.00 0.00 O ATOM 717 CB GLU A 50 -3.754 -3.218 7.515 1.00 0.00 C ATOM 718 CG GLU A 50 -4.197 -2.909 8.935 1.00 0.00 C ATOM 719 CD GLU A 50 -4.382 -4.159 9.773 1.00 0.00 C ATOM 720 OE1 GLU A 50 -5.444 -4.804 9.652 1.00 0.00 O ATOM 721 OE2 GLU A 50 -3.462 -4.493 10.550 1.00 0.00 O ATOM 0 H GLU A 50 -2.516 -3.095 5.159 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.212 -1.263 6.749 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.553 -3.753 7.002 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.894 -3.886 7.549 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.458 -2.264 9.410 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -5.134 -2.353 8.906 1.00 0.00 H new ATOM 793 N ILE A 55 -7.234 0.442 8.036 1.00 0.00 N ATOM 794 CA ILE A 55 -7.218 0.032 6.638 1.00 0.00 C ATOM 795 C ILE A 55 -7.693 1.160 5.728 1.00 0.00 C ATOM 796 O ILE A 55 -8.737 1.767 5.967 1.00 0.00 O ATOM 797 CB ILE A 55 -8.102 -1.207 6.404 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.623 -2.373 7.271 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.093 -1.595 4.933 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.706 -3.384 7.576 1.00 0.00 C ATOM 0 HA ILE A 55 -6.185 -0.217 6.395 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.126 -0.963 6.689 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.799 -2.877 6.765 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.229 -1.980 8.209 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -8.722 -2.472 4.784 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.477 -0.768 4.336 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.073 -1.823 4.623 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.295 -4.182 8.194 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.521 -2.895 8.110 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.084 -3.805 6.644 1.00 0.00 H new ATOM 812 N GLY A 56 -6.920 1.436 4.682 1.00 0.00 N ATOM 813 CA GLY A 56 -7.279 2.489 3.751 1.00 0.00 C ATOM 814 C GLY A 56 -6.890 2.159 2.324 1.00 0.00 C ATOM 815 O GLY A 56 -6.447 1.048 2.035 1.00 0.00 O ATOM 0 H GLY A 56 -6.051 0.949 4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.354 2.662 3.800 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.792 3.417 4.052 1.00 0.00 H new ATOM 819 N VAL A 57 -7.058 3.127 1.428 1.00 0.00 N ATOM 820 CA VAL A 57 -6.722 2.933 0.022 1.00 0.00 C ATOM 821 C VAL A 57 -5.691 3.956 -0.442 1.00 0.00 C ATOM 822 O VAL A 57 -5.714 5.112 -0.020 1.00 0.00 O ATOM 823 CB VAL A 57 -7.971 3.037 -0.873 1.00 0.00 C ATOM 824 CG1 VAL A 57 -8.910 1.869 -0.617 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.681 4.363 -0.644 1.00 0.00 C ATOM 0 H VAL A 57 -7.424 4.053 1.651 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.302 1.931 -0.068 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.655 2.996 -1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.787 1.960 -1.258 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.395 0.934 -0.836 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.222 1.875 0.427 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.561 4.420 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.986 4.437 0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.005 5.184 -0.883 1.00 0.00 H new ATOM 835 N PHE A 58 -4.787 3.523 -1.315 1.00 0.00 N ATOM 836 CA PHE A 58 -3.746 4.400 -1.837 1.00 0.00 C ATOM 837 C PHE A 58 -3.661 4.298 -3.357 1.00 0.00 C ATOM 838 O PHE A 58 -4.117 3.330 -3.966 1.00 0.00 O ATOM 839 CB PHE A 58 -2.394 4.049 -1.214 1.00 0.00 C ATOM 840 CG PHE A 58 -2.238 2.588 -0.904 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.065 1.971 0.021 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.265 1.831 -1.537 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.923 0.626 0.309 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.119 0.487 -1.253 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.949 -0.117 -0.330 1.00 0.00 C ATOM 0 H PHE A 58 -4.755 2.569 -1.676 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.004 5.426 -1.573 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.599 4.355 -1.894 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.266 4.623 -0.296 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.829 2.547 0.522 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.613 2.297 -2.261 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.573 0.157 1.033 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.356 -0.091 -1.753 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.837 -1.168 -0.108 1.00 0.00 H new ATOM 855 N PRO A 59 -3.063 5.321 -3.986 1.00 0.00 N ATOM 856 CA PRO A 59 -2.904 5.371 -5.442 1.00 0.00 C ATOM 857 C PRO A 59 -1.898 4.344 -5.950 1.00 0.00 C ATOM 858 O PRO A 59 -1.620 4.273 -7.147 1.00 0.00 O ATOM 859 CB PRO A 59 -2.391 6.791 -5.694 1.00 0.00 C ATOM 860 CG PRO A 59 -1.725 7.185 -4.421 1.00 0.00 C ATOM 861 CD PRO A 59 -2.497 6.508 -3.323 1.00 0.00 C ATOM 0 HA PRO A 59 -3.834 5.140 -5.962 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.693 6.817 -6.531 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.208 7.469 -5.940 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.681 6.872 -4.414 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.734 8.268 -4.294 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.852 6.233 -2.489 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.277 7.155 -2.923 1.00 0.00 H new ATOM 869 N SER A 60 -1.357 3.548 -5.033 1.00 0.00 N ATOM 870 CA SER A 60 -0.379 2.526 -5.389 1.00 0.00 C ATOM 871 C SER A 60 0.682 3.093 -6.327 1.00 0.00 C ATOM 872 O SER A 60 1.248 2.373 -7.150 1.00 0.00 O ATOM 873 CB SER A 60 -1.074 1.333 -6.048 1.00 0.00 C ATOM 874 OG SER A 60 -1.473 1.643 -7.372 1.00 0.00 O ATOM 0 H SER A 60 -1.579 3.591 -4.038 1.00 0.00 H new ATOM 0 HA SER A 60 0.111 2.192 -4.474 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.400 0.476 -6.059 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.946 1.046 -5.460 1.00 0.00 H new ATOM 0 HG SER A 60 -1.439 2.613 -7.505 1.00 0.00 H new ATOM 880 N VAL A 61 0.948 4.388 -6.195 1.00 0.00 N ATOM 881 CA VAL A 61 1.942 5.053 -7.029 1.00 0.00 C ATOM 882 C VAL A 61 3.036 5.690 -6.179 1.00 0.00 C ATOM 883 O VAL A 61 4.158 5.897 -6.644 1.00 0.00 O ATOM 884 CB VAL A 61 1.299 6.138 -7.914 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.248 5.527 -8.828 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.694 7.237 -7.053 1.00 0.00 C ATOM 0 H VAL A 61 0.489 4.998 -5.518 1.00 0.00 H new ATOM 0 HA VAL A 61 2.381 4.287 -7.668 1.00 0.00 H new ATOM 0 HB VAL A 61 2.075 6.582 -8.538 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.195 6.308 -9.446 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.714 4.778 -9.469 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.529 5.056 -8.225 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.244 7.995 -7.694 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.070 6.811 -6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.474 7.693 -6.444 1.00 0.00 H new ATOM 896 N LEU A 62 2.703 5.997 -4.930 1.00 0.00 N ATOM 897 CA LEU A 62 3.658 6.610 -4.013 1.00 0.00 C ATOM 898 C LEU A 62 4.343 5.552 -3.154 1.00 0.00 C ATOM 899 O LEU A 62 4.908 5.861 -2.104 1.00 0.00 O ATOM 900 CB LEU A 62 2.952 7.631 -3.119 1.00 0.00 C ATOM 901 CG LEU A 62 2.308 8.819 -3.835 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.418 9.599 -2.880 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.376 9.725 -4.431 1.00 0.00 C ATOM 0 H LEU A 62 1.780 5.832 -4.529 1.00 0.00 H new ATOM 0 HA LEU A 62 4.419 7.119 -4.605 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.180 7.113 -2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.675 8.015 -2.399 1.00 0.00 H new ATOM 0 HG LEU A 62 1.689 8.437 -4.647 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.968 10.441 -3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.632 8.946 -2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.015 9.970 -2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.900 10.565 -4.937 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.021 10.099 -3.636 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.973 9.161 -5.148 1.00 0.00 H new ATOM 915 N VAL A 63 4.292 4.304 -3.608 1.00 0.00 N ATOM 916 CA VAL A 63 4.911 3.201 -2.883 1.00 0.00 C ATOM 917 C VAL A 63 5.756 2.338 -3.812 1.00 0.00 C ATOM 918 O VAL A 63 5.492 2.257 -5.011 1.00 0.00 O ATOM 919 CB VAL A 63 3.852 2.315 -2.199 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.976 3.146 -1.275 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.010 1.593 -3.240 1.00 0.00 C ATOM 0 H VAL A 63 3.828 4.031 -4.475 1.00 0.00 H new ATOM 0 HA VAL A 63 5.552 3.644 -2.120 1.00 0.00 H new ATOM 0 HB VAL A 63 4.365 1.566 -1.596 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.234 2.503 -0.801 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.595 3.612 -0.508 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.470 3.920 -1.852 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.267 0.972 -2.740 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.506 2.325 -3.871 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.653 0.965 -3.856 1.00 0.00 H new ATOM 931 N GLU A 64 6.775 1.695 -3.250 1.00 0.00 N ATOM 932 CA GLU A 64 7.660 0.838 -4.030 1.00 0.00 C ATOM 933 C GLU A 64 7.687 -0.578 -3.461 1.00 0.00 C ATOM 934 O GLU A 64 7.776 -0.769 -2.249 1.00 0.00 O ATOM 935 CB GLU A 64 9.077 1.417 -4.053 1.00 0.00 C ATOM 936 CG GLU A 64 10.091 0.516 -4.739 1.00 0.00 C ATOM 937 CD GLU A 64 9.952 0.525 -6.249 1.00 0.00 C ATOM 938 OE1 GLU A 64 9.681 1.606 -6.813 1.00 0.00 O ATOM 939 OE2 GLU A 64 10.113 -0.548 -6.866 1.00 0.00 O ATOM 0 H GLU A 64 7.008 1.751 -2.259 1.00 0.00 H new ATOM 0 HA GLU A 64 7.276 0.794 -5.049 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.058 2.381 -4.561 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.402 1.602 -3.029 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.097 0.836 -4.469 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.972 -0.504 -4.373 1.00 0.00 H new ATOM 946 N GLU A 65 7.609 -1.567 -4.347 1.00 0.00 N ATOM 947 CA GLU A 65 7.622 -2.965 -3.932 1.00 0.00 C ATOM 948 C GLU A 65 8.925 -3.307 -3.217 1.00 0.00 C ATOM 949 O GLU A 65 9.961 -2.685 -3.456 1.00 0.00 O ATOM 950 CB GLU A 65 7.437 -3.880 -5.144 1.00 0.00 C ATOM 951 CG GLU A 65 6.055 -3.790 -5.770 1.00 0.00 C ATOM 952 CD GLU A 65 5.968 -4.515 -7.099 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.547 -5.616 -7.212 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.322 -3.982 -8.025 1.00 0.00 O ATOM 0 H GLU A 65 7.536 -1.426 -5.355 1.00 0.00 H new ATOM 0 HA GLU A 65 6.796 -3.120 -3.238 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.184 -3.628 -5.896 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.623 -4.911 -4.842 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.321 -4.210 -5.083 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.793 -2.742 -5.914 1.00 0.00 H new ATOM 961 N LEU A 66 8.866 -4.301 -2.337 1.00 0.00 N ATOM 962 CA LEU A 66 10.041 -4.727 -1.584 1.00 0.00 C ATOM 963 C LEU A 66 10.551 -6.074 -2.088 1.00 0.00 C ATOM 964 O LEU A 66 9.824 -7.067 -2.079 1.00 0.00 O ATOM 965 CB LEU A 66 9.711 -4.819 -0.094 1.00 0.00 C ATOM 966 CG LEU A 66 9.381 -3.499 0.604 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.614 -3.753 1.892 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.653 -2.712 0.884 1.00 0.00 C ATOM 0 H LEU A 66 8.017 -4.827 -2.127 1.00 0.00 H new ATOM 0 HA LEU A 66 10.825 -3.984 -1.730 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.864 -5.493 0.029 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.558 -5.275 0.418 1.00 0.00 H new ATOM 0 HG LEU A 66 8.750 -2.907 -0.059 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.388 -2.802 2.375 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.684 -4.275 1.665 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.219 -4.365 2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.400 -1.776 1.381 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.309 -3.298 1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.163 -2.498 -0.055 1.00 0.00 H new