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+ 164:sc= -2.32 (180deg=-2.82!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 38:sc= 1.14 USER MOD Single : A 20 GLN : amide:sc= -0.0361 X(o=-0.036,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.284 USER MOD Single : A 26 SER OG : rot 23:sc= 0.622 USER MOD Single : A 37 ASN : amide:sc= -0.297 X(o=-0.3,f=-0.3) USER MOD Single : A 60 SER OG : rot -148:sc= 0.954 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.110 -9.214 0.034 1.00 0.00 N ATOM 83 CA CYS A 9 3.183 -8.354 -0.452 1.00 0.00 C ATOM 84 C CYS A 9 3.261 -7.068 0.364 1.00 0.00 C ATOM 85 O CYS A 9 2.293 -6.674 1.015 1.00 0.00 O ATOM 86 CB CYS A 9 2.968 -8.022 -1.930 1.00 0.00 C ATOM 87 SG CYS A 9 3.680 -9.232 -3.069 1.00 0.00 S ATOM 0 HA CYS A 9 4.125 -8.891 -0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.898 -7.944 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.401 -7.044 -2.138 1.00 0.00 H new ATOM 0 HG CYS A 9 3.445 -8.866 -4.294 1.00 0.00 H new ATOM 93 N PHE A 10 4.420 -6.420 0.326 1.00 0.00 N ATOM 94 CA PHE A 10 4.627 -5.179 1.065 1.00 0.00 C ATOM 95 C PHE A 10 5.289 -4.125 0.183 1.00 0.00 C ATOM 96 O PHE A 10 6.119 -4.444 -0.668 1.00 0.00 O ATOM 97 CB PHE A 10 5.485 -5.436 2.305 1.00 0.00 C ATOM 98 CG PHE A 10 4.773 -6.209 3.378 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.451 -7.543 3.191 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.426 -5.601 4.574 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.794 -8.256 4.177 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.769 -6.309 5.563 1.00 0.00 C ATOM 103 CZ PHE A 10 3.454 -7.639 5.364 1.00 0.00 C ATOM 0 H PHE A 10 5.231 -6.733 -0.208 1.00 0.00 H new ATOM 0 HA PHE A 10 3.652 -4.805 1.378 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.381 -5.981 2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.813 -4.480 2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.716 -8.032 2.265 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.672 -4.562 4.735 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.547 -9.295 4.018 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.502 -5.823 6.490 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.943 -8.195 6.136 1.00 0.00 H new ATOM 113 N VAL A 11 4.916 -2.867 0.393 1.00 0.00 N ATOM 114 CA VAL A 11 5.473 -1.764 -0.381 1.00 0.00 C ATOM 115 C VAL A 11 5.796 -0.573 0.513 1.00 0.00 C ATOM 116 O VAL A 11 5.067 -0.277 1.460 1.00 0.00 O ATOM 117 CB VAL A 11 4.505 -1.312 -1.491 1.00 0.00 C ATOM 118 CG1 VAL A 11 4.227 -2.454 -2.456 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.212 -0.786 -0.887 1.00 0.00 C ATOM 0 H VAL A 11 4.230 -2.586 1.093 1.00 0.00 H new ATOM 0 HA VAL A 11 6.392 -2.131 -0.838 1.00 0.00 H new ATOM 0 HB VAL A 11 4.974 -0.503 -2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.541 -2.115 -3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.161 -2.779 -2.913 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.779 -3.287 -1.914 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.539 -0.471 -1.685 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.737 -1.573 -0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.432 0.064 -0.241 1.00 0.00 H new ATOM 129 N LYS A 12 6.895 0.110 0.206 1.00 0.00 N ATOM 130 CA LYS A 12 7.315 1.272 0.980 1.00 0.00 C ATOM 131 C LYS A 12 6.907 2.566 0.284 1.00 0.00 C ATOM 132 O LYS A 12 7.202 2.768 -0.894 1.00 0.00 O ATOM 133 CB LYS A 12 8.831 1.249 1.190 1.00 0.00 C ATOM 134 CG LYS A 12 9.378 2.522 1.811 1.00 0.00 C ATOM 135 CD LYS A 12 10.851 2.712 1.488 1.00 0.00 C ATOM 136 CE LYS A 12 11.046 3.292 0.096 1.00 0.00 C ATOM 137 NZ LYS A 12 10.978 4.780 0.101 1.00 0.00 N ATOM 0 H LYS A 12 7.510 -0.122 -0.574 1.00 0.00 H new ATOM 0 HA LYS A 12 6.819 1.230 1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.088 0.404 1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.320 1.084 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.811 3.379 1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.243 2.488 2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.304 3.374 2.226 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.367 1.754 1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.011 2.974 -0.298 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.282 2.896 -0.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.376 5.149 -0.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.987 5.082 0.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.524 5.150 0.905 1.00 0.00 H new ATOM 151 N ALA A 13 6.229 3.440 1.020 1.00 0.00 N ATOM 152 CA ALA A 13 5.784 4.716 0.474 1.00 0.00 C ATOM 153 C ALA A 13 6.970 5.614 0.140 1.00 0.00 C ATOM 154 O ALA A 13 7.537 6.264 1.019 1.00 0.00 O ATOM 155 CB ALA A 13 4.852 5.413 1.454 1.00 0.00 C ATOM 0 H ALA A 13 5.976 3.288 1.996 1.00 0.00 H new ATOM 0 HA ALA A 13 5.240 4.518 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.527 6.365 1.033 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.982 4.783 1.640 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.378 5.591 2.392 1.00 0.00 H new ATOM 161 N LEU A 14 7.342 5.644 -1.135 1.00 0.00 N ATOM 162 CA LEU A 14 8.462 6.462 -1.586 1.00 0.00 C ATOM 163 C LEU A 14 8.306 7.905 -1.118 1.00 0.00 C ATOM 164 O LEU A 14 9.292 8.585 -0.830 1.00 0.00 O ATOM 165 CB LEU A 14 8.570 6.418 -3.112 1.00 0.00 C ATOM 166 CG LEU A 14 8.892 5.053 -3.722 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.657 5.072 -5.225 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.327 4.655 -3.410 1.00 0.00 C ATOM 0 H LEU A 14 6.884 5.111 -1.875 1.00 0.00 H new ATOM 0 HA LEU A 14 9.375 6.055 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.628 6.769 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.341 7.124 -3.422 1.00 0.00 H new ATOM 0 HG LEU A 14 8.226 4.312 -3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.891 4.093 -5.642 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.613 5.312 -5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.298 5.825 -5.684 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.539 3.681 -3.852 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.009 5.398 -3.825 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.463 4.601 -2.330 1.00 0.00 H new ATOM 180 N TYR A 15 7.063 8.366 -1.042 1.00 0.00 N ATOM 181 CA TYR A 15 6.777 9.729 -0.609 1.00 0.00 C ATOM 182 C TYR A 15 5.553 9.766 0.300 1.00 0.00 C ATOM 183 O TYR A 15 4.550 9.102 0.037 1.00 0.00 O ATOM 184 CB TYR A 15 6.555 10.635 -1.821 1.00 0.00 C ATOM 185 CG TYR A 15 7.578 10.444 -2.917 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.405 9.471 -3.894 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.719 11.235 -2.975 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.338 9.292 -4.897 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.656 11.064 -3.975 1.00 0.00 C ATOM 190 CZ TYR A 15 9.462 10.091 -4.933 1.00 0.00 C ATOM 191 OH TYR A 15 10.394 9.917 -5.930 1.00 0.00 O ATOM 0 H TYR A 15 6.236 7.816 -1.275 1.00 0.00 H new ATOM 0 HA TYR A 15 7.636 10.092 -0.045 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.561 10.447 -2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.575 11.675 -1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.526 8.844 -3.869 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.876 11.996 -2.225 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.188 8.531 -5.649 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.536 11.689 -4.007 1.00 0.00 H new ATOM 0 HH TYR A 15 11.124 10.560 -5.812 1.00 0.00 H new ATOM 201 N ASP A 16 5.643 10.547 1.371 1.00 0.00 N ATOM 202 CA ASP A 16 4.543 10.674 2.320 1.00 0.00 C ATOM 203 C ASP A 16 3.225 10.922 1.593 1.00 0.00 C ATOM 204 O ASP A 16 3.190 11.590 0.559 1.00 0.00 O ATOM 205 CB ASP A 16 4.819 11.811 3.304 1.00 0.00 C ATOM 206 CG ASP A 16 3.547 12.399 3.881 1.00 0.00 C ATOM 207 OD1 ASP A 16 3.077 11.891 4.921 1.00 0.00 O ATOM 208 OD2 ASP A 16 3.020 13.367 3.293 1.00 0.00 O ATOM 0 H ASP A 16 6.467 11.102 1.604 1.00 0.00 H new ATOM 0 HA ASP A 16 4.462 9.738 2.873 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.445 11.441 4.116 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.382 12.596 2.799 1.00 0.00 H new ATOM 213 N TYR A 17 2.143 10.381 2.141 1.00 0.00 N ATOM 214 CA TYR A 17 0.822 10.540 1.543 1.00 0.00 C ATOM 215 C TYR A 17 -0.164 11.125 2.549 1.00 0.00 C ATOM 216 O TYR A 17 -0.238 10.678 3.693 1.00 0.00 O ATOM 217 CB TYR A 17 0.306 9.195 1.029 1.00 0.00 C ATOM 218 CG TYR A 17 -1.053 9.280 0.371 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.192 9.552 1.118 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.198 9.087 -0.997 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.436 9.629 0.522 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.437 9.164 -1.602 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.553 9.435 -0.838 1.00 0.00 C ATOM 224 OH TYR A 17 -4.790 9.511 -1.437 1.00 0.00 O ATOM 0 H TYR A 17 2.154 9.828 2.998 1.00 0.00 H new ATOM 0 HA TYR A 17 0.911 11.231 0.705 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.022 8.790 0.314 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.254 8.493 1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.104 9.706 2.183 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.327 8.873 -1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.312 9.840 1.118 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.532 9.013 -2.667 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.313 10.227 -1.019 1.00 0.00 H new ATOM 234 N GLU A 18 -0.921 12.127 2.113 1.00 0.00 N ATOM 235 CA GLU A 18 -1.903 12.774 2.975 1.00 0.00 C ATOM 236 C GLU A 18 -3.310 12.270 2.670 1.00 0.00 C ATOM 237 O GLU A 18 -3.789 12.378 1.542 1.00 0.00 O ATOM 238 CB GLU A 18 -1.845 14.293 2.802 1.00 0.00 C ATOM 239 CG GLU A 18 -2.642 15.056 3.847 1.00 0.00 C ATOM 240 CD GLU A 18 -2.057 16.423 4.144 1.00 0.00 C ATOM 241 OE1 GLU A 18 -0.959 16.482 4.736 1.00 0.00 O ATOM 242 OE2 GLU A 18 -2.697 17.433 3.785 1.00 0.00 O ATOM 0 H GLU A 18 -0.873 12.508 1.168 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.662 12.524 4.008 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.805 14.615 2.844 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.219 14.552 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.669 15.172 3.502 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.679 14.473 4.767 1.00 0.00 H new ATOM 249 N GLY A 19 -3.968 11.718 3.685 1.00 0.00 N ATOM 250 CA GLY A 19 -5.314 11.205 3.506 1.00 0.00 C ATOM 251 C GLY A 19 -6.375 12.249 3.790 1.00 0.00 C ATOM 252 O GLY A 19 -6.539 12.681 4.930 1.00 0.00 O ATOM 0 H GLY A 19 -3.593 11.617 4.628 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.429 10.844 2.484 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.464 10.350 4.165 1.00 0.00 H new ATOM 256 N GLN A 20 -7.097 12.655 2.750 1.00 0.00 N ATOM 257 CA GLN A 20 -8.146 13.657 2.894 1.00 0.00 C ATOM 258 C GLN A 20 -9.288 13.130 3.756 1.00 0.00 C ATOM 259 O GLN A 20 -9.834 13.850 4.593 1.00 0.00 O ATOM 260 CB GLN A 20 -8.677 14.071 1.521 1.00 0.00 C ATOM 261 CG GLN A 20 -7.816 15.111 0.823 1.00 0.00 C ATOM 262 CD GLN A 20 -8.616 16.006 -0.102 1.00 0.00 C ATOM 263 OE1 GLN A 20 -8.420 15.995 -1.318 1.00 0.00 O ATOM 264 NE2 GLN A 20 -9.524 16.788 0.469 1.00 0.00 N ATOM 0 H GLN A 20 -6.975 12.306 1.800 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.715 14.529 3.387 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.749 13.187 0.887 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.687 14.465 1.635 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.315 15.724 1.572 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.037 14.607 0.251 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.653 16.765 1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.092 17.412 -0.104 1.00 0.00 H new ATOM 273 N THR A 21 -9.646 11.866 3.547 1.00 0.00 N ATOM 274 CA THR A 21 -10.724 11.242 4.304 1.00 0.00 C ATOM 275 C THR A 21 -10.240 9.982 5.012 1.00 0.00 C ATOM 276 O THR A 21 -9.210 9.412 4.652 1.00 0.00 O ATOM 277 CB THR A 21 -11.913 10.882 3.394 1.00 0.00 C ATOM 278 OG1 THR A 21 -12.901 10.163 4.141 1.00 0.00 O ATOM 279 CG2 THR A 21 -11.455 10.043 2.211 1.00 0.00 C ATOM 0 H THR A 21 -9.205 11.255 2.860 1.00 0.00 H new ATOM 0 HA THR A 21 -11.052 11.969 5.047 1.00 0.00 H new ATOM 0 HB THR A 21 -12.346 11.808 3.016 1.00 0.00 H new ATOM 0 HG1 THR A 21 -13.655 9.939 3.556 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.312 9.801 1.583 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.725 10.604 1.628 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.999 9.121 2.573 1.00 0.00 H new ATOM 287 N ASP A 22 -10.991 9.550 6.020 1.00 0.00 N ATOM 288 CA ASP A 22 -10.639 8.355 6.777 1.00 0.00 C ATOM 289 C ASP A 22 -10.532 7.141 5.859 1.00 0.00 C ATOM 290 O ASP A 22 -9.964 6.115 6.234 1.00 0.00 O ATOM 291 CB ASP A 22 -11.678 8.093 7.869 1.00 0.00 C ATOM 292 CG ASP A 22 -12.965 7.513 7.317 1.00 0.00 C ATOM 293 OD1 ASP A 22 -13.552 8.133 6.405 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.386 6.439 7.796 1.00 0.00 O ATOM 0 H ASP A 22 -11.847 10.010 6.331 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.668 8.523 7.242 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.261 7.407 8.606 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.897 9.025 8.389 1.00 0.00 H new ATOM 299 N ASP A 23 -11.080 7.266 4.656 1.00 0.00 N ATOM 300 CA ASP A 23 -11.046 6.180 3.684 1.00 0.00 C ATOM 301 C ASP A 23 -9.635 5.981 3.140 1.00 0.00 C ATOM 302 O ASP A 23 -9.211 4.854 2.886 1.00 0.00 O ATOM 303 CB ASP A 23 -12.014 6.465 2.534 1.00 0.00 C ATOM 304 CG ASP A 23 -11.554 5.853 1.225 1.00 0.00 C ATOM 305 OD1 ASP A 23 -11.460 4.610 1.153 1.00 0.00 O ATOM 306 OD2 ASP A 23 -11.287 6.617 0.274 1.00 0.00 O ATOM 0 H ASP A 23 -11.553 8.109 4.330 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.354 5.264 4.189 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -13.000 6.075 2.788 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.120 7.543 2.411 1.00 0.00 H new ATOM 311 N GLU A 24 -8.914 7.084 2.963 1.00 0.00 N ATOM 312 CA GLU A 24 -7.551 7.030 2.447 1.00 0.00 C ATOM 313 C GLU A 24 -6.568 6.636 3.547 1.00 0.00 C ATOM 314 O GLU A 24 -6.955 6.437 4.699 1.00 0.00 O ATOM 315 CB GLU A 24 -7.153 8.382 1.853 1.00 0.00 C ATOM 316 CG GLU A 24 -7.758 8.647 0.484 1.00 0.00 C ATOM 317 CD GLU A 24 -7.524 10.068 0.008 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.393 10.571 0.178 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.470 10.676 -0.534 1.00 0.00 O ATOM 0 H GLU A 24 -9.251 8.025 3.169 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.516 6.273 1.664 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.460 9.174 2.536 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.067 8.430 1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.332 7.951 -0.238 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.830 8.452 0.521 1.00 0.00 H new ATOM 326 N LEU A 25 -5.296 6.526 3.182 1.00 0.00 N ATOM 327 CA LEU A 25 -4.256 6.155 4.137 1.00 0.00 C ATOM 328 C LEU A 25 -3.149 7.204 4.170 1.00 0.00 C ATOM 329 O LEU A 25 -2.630 7.607 3.129 1.00 0.00 O ATOM 330 CB LEU A 25 -3.669 4.789 3.777 1.00 0.00 C ATOM 331 CG LEU A 25 -3.125 3.965 4.944 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.260 3.486 5.835 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.314 2.784 4.430 1.00 0.00 C ATOM 0 H LEU A 25 -4.959 6.688 2.233 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.709 6.099 5.127 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.440 4.205 3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.864 4.940 3.058 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.469 4.601 5.538 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.853 2.901 6.660 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.799 4.346 6.231 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.943 2.866 5.253 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.934 2.208 5.274 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.949 2.148 3.813 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.477 3.149 3.834 1.00 0.00 H new ATOM 345 N SER A 26 -2.791 7.641 5.373 1.00 0.00 N ATOM 346 CA SER A 26 -1.746 8.644 5.542 1.00 0.00 C ATOM 347 C SER A 26 -0.513 8.038 6.206 1.00 0.00 C ATOM 348 O SER A 26 -0.564 7.601 7.356 1.00 0.00 O ATOM 349 CB SER A 26 -2.265 9.815 6.379 1.00 0.00 C ATOM 350 OG SER A 26 -2.608 9.395 7.688 1.00 0.00 O ATOM 0 H SER A 26 -3.209 7.316 6.245 1.00 0.00 H new ATOM 0 HA SER A 26 -1.464 9.008 4.554 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.504 10.594 6.431 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.137 10.254 5.894 1.00 0.00 H new ATOM 0 HG SER A 26 -2.119 8.574 7.907 1.00 0.00 H new ATOM 356 N PHE A 27 0.594 8.014 5.471 1.00 0.00 N ATOM 357 CA PHE A 27 1.841 7.460 5.986 1.00 0.00 C ATOM 358 C PHE A 27 3.014 8.389 5.685 1.00 0.00 C ATOM 359 O PHE A 27 3.005 9.148 4.715 1.00 0.00 O ATOM 360 CB PHE A 27 2.101 6.080 5.379 1.00 0.00 C ATOM 361 CG PHE A 27 1.535 5.917 3.998 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.153 6.506 2.907 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.384 5.174 3.789 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.634 6.358 1.635 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.140 5.022 2.519 1.00 0.00 C ATOM 366 CZ PHE A 27 0.487 5.614 1.441 1.00 0.00 C ATOM 0 H PHE A 27 0.653 8.371 4.518 1.00 0.00 H new ATOM 0 HA PHE A 27 1.746 7.361 7.067 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.176 5.903 5.346 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.673 5.319 6.031 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.051 7.088 3.052 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.110 4.708 4.629 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.125 6.824 0.793 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.038 4.441 2.370 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.081 5.495 0.447 1.00 0.00 H new ATOM 376 N PRO A 28 4.049 8.330 6.537 1.00 0.00 N ATOM 377 CA PRO A 28 5.248 9.159 6.384 1.00 0.00 C ATOM 378 C PRO A 28 6.089 8.745 5.180 1.00 0.00 C ATOM 379 O PRO A 28 5.720 7.836 4.438 1.00 0.00 O ATOM 380 CB PRO A 28 6.018 8.912 7.684 1.00 0.00 C ATOM 381 CG PRO A 28 5.563 7.570 8.145 1.00 0.00 C ATOM 382 CD PRO A 28 4.127 7.450 7.715 1.00 0.00 C ATOM 0 HA PRO A 28 5.000 10.206 6.211 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.095 8.929 7.516 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.800 9.680 8.426 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.170 6.779 7.704 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.656 7.477 9.227 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.867 6.421 7.466 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.444 7.770 8.502 1.00 0.00 H new ATOM 390 N GLU A 29 7.219 9.419 4.994 1.00 0.00 N ATOM 391 CA GLU A 29 8.111 9.121 3.880 1.00 0.00 C ATOM 392 C GLU A 29 8.956 7.885 4.175 1.00 0.00 C ATOM 393 O GLU A 29 9.979 7.967 4.853 1.00 0.00 O ATOM 394 CB GLU A 29 9.021 10.317 3.591 1.00 0.00 C ATOM 395 CG GLU A 29 10.050 10.050 2.506 1.00 0.00 C ATOM 396 CD GLU A 29 10.714 11.319 2.007 1.00 0.00 C ATOM 397 OE1 GLU A 29 9.986 12.271 1.658 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.961 11.360 1.967 1.00 0.00 O ATOM 0 H GLU A 29 7.538 10.175 5.600 1.00 0.00 H new ATOM 0 HA GLU A 29 7.498 8.920 3.002 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.406 11.168 3.296 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.537 10.600 4.508 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.812 9.373 2.892 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.568 9.544 1.670 1.00 0.00 H new ATOM 405 N GLY A 30 8.519 6.739 3.661 1.00 0.00 N ATOM 406 CA GLY A 30 9.245 5.502 3.881 1.00 0.00 C ATOM 407 C GLY A 30 8.533 4.576 4.846 1.00 0.00 C ATOM 408 O GLY A 30 9.168 3.936 5.685 1.00 0.00 O ATOM 0 H GLY A 30 7.675 6.646 3.096 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.384 4.991 2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.238 5.731 4.268 1.00 0.00 H new ATOM 412 N ALA A 31 7.211 4.504 4.730 1.00 0.00 N ATOM 413 CA ALA A 31 6.413 3.649 5.599 1.00 0.00 C ATOM 414 C ALA A 31 5.852 2.456 4.832 1.00 0.00 C ATOM 415 O ALA A 31 4.986 2.613 3.971 1.00 0.00 O ATOM 416 CB ALA A 31 5.285 4.448 6.235 1.00 0.00 C ATOM 0 H ALA A 31 6.670 5.028 4.042 1.00 0.00 H new ATOM 0 HA ALA A 31 7.062 3.268 6.387 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.697 3.796 6.882 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.704 5.263 6.825 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.644 4.858 5.454 1.00 0.00 H new ATOM 422 N ILE A 32 6.352 1.267 5.149 1.00 0.00 N ATOM 423 CA ILE A 32 5.900 0.048 4.489 1.00 0.00 C ATOM 424 C ILE A 32 4.469 -0.296 4.890 1.00 0.00 C ATOM 425 O ILE A 32 4.054 -0.046 6.022 1.00 0.00 O ATOM 426 CB ILE A 32 6.815 -1.145 4.821 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.140 -1.025 4.065 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.121 -2.455 4.481 1.00 0.00 C ATOM 429 CD1 ILE A 32 9.117 -0.064 4.706 1.00 0.00 C ATOM 0 H ILE A 32 7.070 1.121 5.859 1.00 0.00 H new ATOM 0 HA ILE A 32 5.939 0.237 3.416 1.00 0.00 H new ATOM 0 HB ILE A 32 7.027 -1.136 5.890 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.602 -2.010 3.999 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.939 -0.699 3.045 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.780 -3.289 4.721 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.202 -2.541 5.060 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.883 -2.475 3.417 1.00 0.00 H new ATOM 0 HD11 ILE A 32 10.033 -0.030 4.117 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.674 0.931 4.747 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.348 -0.400 5.717 1.00 0.00 H new ATOM 441 N ILE A 33 3.721 -0.871 3.955 1.00 0.00 N ATOM 442 CA ILE A 33 2.337 -1.252 4.212 1.00 0.00 C ATOM 443 C ILE A 33 2.084 -2.702 3.813 1.00 0.00 C ATOM 444 O ILE A 33 2.690 -3.212 2.871 1.00 0.00 O ATOM 445 CB ILE A 33 1.353 -0.343 3.453 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.630 1.127 3.774 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.082 -0.706 3.805 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.120 2.083 2.718 1.00 0.00 C ATOM 0 H ILE A 33 4.049 -1.083 3.013 1.00 0.00 H new ATOM 0 HA ILE A 33 2.171 -1.138 5.283 1.00 0.00 H new ATOM 0 HB ILE A 33 1.494 -0.494 2.383 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.169 1.375 4.730 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.704 1.268 3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.766 -0.055 3.261 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.273 -1.743 3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.237 -0.580 4.877 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.351 3.107 3.012 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.600 1.862 1.765 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.041 1.970 2.616 1.00 0.00 H new ATOM 460 N ARG A 34 1.182 -3.359 4.536 1.00 0.00 N ATOM 461 CA ARG A 34 0.847 -4.750 4.257 1.00 0.00 C ATOM 462 C ARG A 34 -0.318 -4.843 3.277 1.00 0.00 C ATOM 463 O ARG A 34 -1.481 -4.732 3.667 1.00 0.00 O ATOM 464 CB ARG A 34 0.496 -5.482 5.554 1.00 0.00 C ATOM 465 CG ARG A 34 0.074 -6.927 5.343 1.00 0.00 C ATOM 466 CD ARG A 34 -0.420 -7.557 6.636 1.00 0.00 C ATOM 467 NE ARG A 34 -0.609 -8.999 6.505 1.00 0.00 N ATOM 468 CZ ARG A 34 -1.320 -9.728 7.357 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.908 -9.152 8.397 1.00 0.00 N ATOM 470 NH2 ARG A 34 -1.446 -11.036 7.170 1.00 0.00 N ATOM 0 H ARG A 34 0.671 -2.950 5.318 1.00 0.00 H new ATOM 0 HA ARG A 34 1.718 -5.223 3.804 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.359 -5.458 6.220 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.310 -4.947 6.057 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.714 -6.971 4.591 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.916 -7.500 4.956 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.295 -7.356 7.433 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.362 -7.093 6.929 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.170 -9.473 5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.815 -8.147 8.544 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.454 -9.714 9.050 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.996 -11.483 6.371 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.993 -11.595 7.825 1.00 0.00 H new ATOM 484 N ILE A 35 0.002 -5.048 2.003 1.00 0.00 N ATOM 485 CA ILE A 35 -1.018 -5.156 0.968 1.00 0.00 C ATOM 486 C ILE A 35 -2.048 -6.225 1.320 1.00 0.00 C ATOM 487 O ILE A 35 -1.812 -7.418 1.124 1.00 0.00 O ATOM 488 CB ILE A 35 -0.397 -5.489 -0.401 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.596 -4.400 -0.814 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.486 -5.646 -1.453 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.037 -3.037 -0.982 1.00 0.00 C ATOM 0 H ILE A 35 0.959 -5.142 1.664 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.511 -4.186 0.908 1.00 0.00 H new ATOM 0 HB ILE A 35 0.141 -6.433 -0.319 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.384 -4.335 -0.064 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.071 -4.689 -1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.031 -5.881 -2.415 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.159 -6.453 -1.163 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.049 -4.716 -1.535 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.726 -2.315 -1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.806 -3.086 -1.753 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.487 -2.726 -0.039 1.00 0.00 H new ATOM 503 N LEU A 36 -3.190 -5.789 1.840 1.00 0.00 N ATOM 504 CA LEU A 36 -4.258 -6.708 2.218 1.00 0.00 C ATOM 505 C LEU A 36 -5.024 -7.188 0.989 1.00 0.00 C ATOM 506 O LEU A 36 -5.250 -8.385 0.815 1.00 0.00 O ATOM 507 CB LEU A 36 -5.217 -6.031 3.198 1.00 0.00 C ATOM 508 CG LEU A 36 -4.742 -5.940 4.648 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.421 -4.782 5.362 1.00 0.00 C ATOM 510 CD2 LEU A 36 -5.007 -7.248 5.379 1.00 0.00 C ATOM 0 H LEU A 36 -3.400 -4.805 2.009 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.805 -7.573 2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.419 -5.022 2.839 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.164 -6.571 3.180 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.667 -5.758 4.646 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.070 -4.734 6.393 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.180 -3.849 4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.501 -4.932 5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.662 -7.165 6.410 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.076 -7.460 5.370 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.472 -8.057 4.882 1.00 0.00 H new ATOM 522 N ASN A 37 -5.418 -6.246 0.139 1.00 0.00 N ATOM 523 CA ASN A 37 -6.157 -6.573 -1.075 1.00 0.00 C ATOM 524 C ASN A 37 -5.811 -5.603 -2.201 1.00 0.00 C ATOM 525 O ASN A 37 -6.008 -4.394 -2.076 1.00 0.00 O ATOM 526 CB ASN A 37 -7.663 -6.543 -0.805 1.00 0.00 C ATOM 527 CG ASN A 37 -8.106 -7.656 0.124 1.00 0.00 C ATOM 528 OD1 ASN A 37 -7.993 -8.837 -0.207 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.616 -7.285 1.292 1.00 0.00 N ATOM 0 H ASN A 37 -5.238 -5.250 0.268 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.871 -7.578 -1.385 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.932 -5.581 -0.369 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.200 -6.626 -1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.933 -7.990 1.957 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.691 -6.295 1.524 1.00 0.00 H new ATOM 647 N PHE A 46 -5.594 1.725 -7.474 1.00 0.00 N ATOM 648 CA PHE A 46 -5.443 1.890 -6.033 1.00 0.00 C ATOM 649 C PHE A 46 -5.555 0.548 -5.317 1.00 0.00 C ATOM 650 O PHE A 46 -6.247 -0.359 -5.781 1.00 0.00 O ATOM 651 CB PHE A 46 -6.499 2.858 -5.496 1.00 0.00 C ATOM 652 CG PHE A 46 -6.371 4.250 -6.045 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.487 4.485 -7.405 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.136 5.323 -5.201 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.369 5.765 -7.913 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.017 6.606 -5.703 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.135 6.827 -7.061 1.00 0.00 C ATOM 0 HA PHE A 46 -4.452 2.302 -5.841 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.490 2.471 -5.735 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.426 2.897 -4.409 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.672 3.659 -8.076 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.045 5.156 -4.138 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.460 5.935 -8.976 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.832 7.434 -5.034 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.045 7.828 -7.456 1.00 0.00 H new ATOM 667 N TRP A 47 -4.871 0.429 -4.185 1.00 0.00 N ATOM 668 CA TRP A 47 -4.894 -0.803 -3.404 1.00 0.00 C ATOM 669 C TRP A 47 -5.249 -0.519 -1.949 1.00 0.00 C ATOM 670 O TRP A 47 -5.186 0.625 -1.498 1.00 0.00 O ATOM 671 CB TRP A 47 -3.537 -1.506 -3.483 1.00 0.00 C ATOM 672 CG TRP A 47 -3.217 -2.026 -4.852 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.108 -2.366 -5.828 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.914 -2.266 -5.393 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.437 -2.804 -6.945 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.090 -2.751 -6.704 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.615 -2.116 -4.900 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -1.016 -3.087 -7.524 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.450 -2.451 -5.715 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.244 -2.931 -7.015 1.00 0.00 C ATOM 0 H TRP A 47 -4.294 1.170 -3.787 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.659 -1.456 -3.824 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.757 -0.810 -3.175 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.523 -2.335 -2.775 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.182 -2.301 -5.736 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.872 -3.118 -7.813 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.446 -1.745 -3.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.172 -3.458 -8.526 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.458 -2.341 -5.343 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.097 -3.183 -7.627 1.00 0.00 H new ATOM 691 N GLU A 48 -5.621 -1.566 -1.219 1.00 0.00 N ATOM 692 CA GLU A 48 -5.986 -1.426 0.186 1.00 0.00 C ATOM 693 C GLU A 48 -4.975 -2.134 1.084 1.00 0.00 C ATOM 694 O GLU A 48 -4.610 -3.283 0.841 1.00 0.00 O ATOM 695 CB GLU A 48 -7.386 -1.993 0.430 1.00 0.00 C ATOM 696 CG GLU A 48 -7.998 -1.555 1.751 1.00 0.00 C ATOM 697 CD GLU A 48 -9.397 -2.102 1.955 1.00 0.00 C ATOM 698 OE1 GLU A 48 -9.618 -3.294 1.652 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.271 -1.340 2.417 1.00 0.00 O ATOM 0 H GLU A 48 -5.678 -2.519 -1.577 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.983 -0.364 0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.041 -1.684 -0.385 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.338 -3.082 0.405 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.360 -1.886 2.570 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.028 -0.466 1.790 1.00 0.00 H new ATOM 706 N GLY A 49 -4.526 -1.437 2.123 1.00 0.00 N ATOM 707 CA GLY A 49 -3.561 -2.013 3.042 1.00 0.00 C ATOM 708 C GLY A 49 -3.629 -1.388 4.421 1.00 0.00 C ATOM 709 O GLY A 49 -4.079 -0.253 4.573 1.00 0.00 O ATOM 0 H GLY A 49 -4.813 -0.484 2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.737 -3.086 3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.557 -1.885 2.637 1.00 0.00 H new ATOM 713 N GLU A 50 -3.183 -2.132 5.428 1.00 0.00 N ATOM 714 CA GLU A 50 -3.198 -1.644 6.802 1.00 0.00 C ATOM 715 C GLU A 50 -1.817 -1.147 7.218 1.00 0.00 C ATOM 716 O GLU A 50 -0.815 -1.839 7.037 1.00 0.00 O ATOM 717 CB GLU A 50 -3.663 -2.748 7.754 1.00 0.00 C ATOM 718 CG GLU A 50 -3.988 -2.250 9.152 1.00 0.00 C ATOM 719 CD GLU A 50 -3.983 -3.361 10.184 1.00 0.00 C ATOM 720 OE1 GLU A 50 -4.746 -4.334 10.012 1.00 0.00 O ATOM 721 OE2 GLU A 50 -3.215 -3.257 11.163 1.00 0.00 O ATOM 0 H GLU A 50 -2.807 -3.074 5.318 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.897 -0.809 6.856 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.546 -3.229 7.335 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.886 -3.510 7.820 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.263 -1.489 9.440 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.967 -1.771 9.144 1.00 0.00 H new ATOM 793 N ILE A 55 -7.292 0.734 7.957 1.00 0.00 N ATOM 794 CA ILE A 55 -7.289 0.263 6.578 1.00 0.00 C ATOM 795 C ILE A 55 -7.798 1.341 5.627 1.00 0.00 C ATOM 796 O ILE A 55 -8.944 1.779 5.725 1.00 0.00 O ATOM 797 CB ILE A 55 -8.152 -1.001 6.412 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.663 -2.106 7.351 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.125 -1.476 4.967 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.761 -3.044 7.804 1.00 0.00 C ATOM 0 HA ILE A 55 -6.255 0.022 6.330 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.181 -0.756 6.674 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.888 -2.683 6.847 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.202 -1.650 8.227 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -8.740 -2.370 4.866 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.516 -0.692 4.319 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.099 -1.707 4.679 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.342 -3.801 8.467 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.526 -2.479 8.337 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.207 -3.528 6.935 1.00 0.00 H new ATOM 812 N GLY A 56 -6.938 1.765 4.706 1.00 0.00 N ATOM 813 CA GLY A 56 -7.319 2.787 3.749 1.00 0.00 C ATOM 814 C GLY A 56 -6.945 2.420 2.327 1.00 0.00 C ATOM 815 O GLY A 56 -6.496 1.304 2.065 1.00 0.00 O ATOM 0 H GLY A 56 -5.984 1.419 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.395 2.951 3.807 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.838 3.728 4.016 1.00 0.00 H new ATOM 819 N VAL A 57 -7.131 3.360 1.406 1.00 0.00 N ATOM 820 CA VAL A 57 -6.810 3.129 0.003 1.00 0.00 C ATOM 821 C VAL A 57 -5.777 4.133 -0.497 1.00 0.00 C ATOM 822 O VAL A 57 -5.828 5.315 -0.156 1.00 0.00 O ATOM 823 CB VAL A 57 -8.067 3.218 -0.883 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.052 2.116 -0.524 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.715 4.588 -0.750 1.00 0.00 C ATOM 0 H VAL A 57 -7.502 4.289 1.606 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.397 2.123 -0.065 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.769 3.081 -1.923 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.934 2.195 -1.160 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.582 1.144 -0.674 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.348 2.218 0.520 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.602 4.634 -1.382 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.001 4.756 0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.008 5.357 -1.061 1.00 0.00 H new ATOM 835 N PHE A 58 -4.839 3.655 -1.308 1.00 0.00 N ATOM 836 CA PHE A 58 -3.793 4.510 -1.856 1.00 0.00 C ATOM 837 C PHE A 58 -3.694 4.348 -3.369 1.00 0.00 C ATOM 838 O PHE A 58 -4.128 3.348 -3.942 1.00 0.00 O ATOM 839 CB PHE A 58 -2.446 4.184 -1.207 1.00 0.00 C ATOM 840 CG PHE A 58 -2.263 2.723 -0.908 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.061 2.089 0.031 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.294 1.984 -1.567 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.894 0.746 0.309 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.123 0.639 -1.294 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.925 0.020 -0.355 1.00 0.00 C ATOM 0 H PHE A 58 -4.782 2.679 -1.600 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.053 5.545 -1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.644 4.515 -1.867 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.351 4.751 -0.281 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.822 2.651 0.551 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.665 2.464 -2.302 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.521 0.264 1.045 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.364 0.074 -1.814 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.794 -1.030 -0.140 1.00 0.00 H new ATOM 855 N PRO A 59 -3.108 5.354 -4.035 1.00 0.00 N ATOM 856 CA PRO A 59 -2.938 5.347 -5.491 1.00 0.00 C ATOM 857 C PRO A 59 -1.911 4.316 -5.950 1.00 0.00 C ATOM 858 O PRO A 59 -1.610 4.213 -7.139 1.00 0.00 O ATOM 859 CB PRO A 59 -2.446 6.764 -5.798 1.00 0.00 C ATOM 860 CG PRO A 59 -1.797 7.221 -4.537 1.00 0.00 C ATOM 861 CD PRO A 59 -2.567 6.576 -3.418 1.00 0.00 C ATOM 0 HA PRO A 59 -3.860 5.080 -6.007 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.741 6.767 -6.630 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.272 7.418 -6.078 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.748 6.927 -4.509 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.826 8.308 -4.455 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.924 6.346 -2.568 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.361 7.226 -3.050 1.00 0.00 H new ATOM 869 N SER A 60 -1.379 3.555 -4.999 1.00 0.00 N ATOM 870 CA SER A 60 -0.383 2.535 -5.306 1.00 0.00 C ATOM 871 C SER A 60 0.658 3.068 -6.285 1.00 0.00 C ATOM 872 O SER A 60 1.207 2.319 -7.094 1.00 0.00 O ATOM 873 CB SER A 60 -1.059 1.292 -5.889 1.00 0.00 C ATOM 874 OG SER A 60 -2.301 1.041 -5.254 1.00 0.00 O ATOM 0 H SER A 60 -1.621 3.625 -4.011 1.00 0.00 H new ATOM 0 HA SER A 60 0.122 2.265 -4.379 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.215 1.427 -6.959 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.405 0.428 -5.769 1.00 0.00 H new ATOM 0 HG SER A 60 -2.466 0.075 -5.227 1.00 0.00 H new ATOM 880 N VAL A 61 0.924 4.368 -6.206 1.00 0.00 N ATOM 881 CA VAL A 61 1.900 5.003 -7.084 1.00 0.00 C ATOM 882 C VAL A 61 3.025 5.646 -6.281 1.00 0.00 C ATOM 883 O VAL A 61 4.144 5.801 -6.773 1.00 0.00 O ATOM 884 CB VAL A 61 1.241 6.074 -7.973 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.115 5.467 -8.795 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.731 7.229 -7.125 1.00 0.00 C ATOM 0 H VAL A 61 0.477 5.002 -5.543 1.00 0.00 H new ATOM 0 HA VAL A 61 2.313 4.219 -7.718 1.00 0.00 H new ATOM 0 HB VAL A 61 1.992 6.462 -8.661 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.339 6.239 -9.417 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.514 4.677 -9.431 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.639 5.050 -8.127 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.268 7.977 -7.769 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.005 6.859 -6.411 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.564 7.680 -6.586 1.00 0.00 H new ATOM 896 N LEU A 62 2.722 6.019 -5.043 1.00 0.00 N ATOM 897 CA LEU A 62 3.708 6.646 -4.169 1.00 0.00 C ATOM 898 C LEU A 62 4.419 5.602 -3.313 1.00 0.00 C ATOM 899 O LEU A 62 5.025 5.929 -2.293 1.00 0.00 O ATOM 900 CB LEU A 62 3.036 7.686 -3.272 1.00 0.00 C ATOM 901 CG LEU A 62 2.339 8.842 -3.990 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.515 9.661 -3.009 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.358 9.722 -4.699 1.00 0.00 C ATOM 0 H LEU A 62 1.801 5.898 -4.621 1.00 0.00 H new ATOM 0 HA LEU A 62 4.450 7.141 -4.796 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.302 7.177 -2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.790 8.102 -2.604 1.00 0.00 H new ATOM 0 HG LEU A 62 1.665 8.425 -4.739 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.026 10.479 -3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.760 9.025 -2.548 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.168 10.067 -2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.844 10.539 -5.204 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.057 10.130 -3.969 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.904 9.128 -5.432 1.00 0.00 H new ATOM 915 N VAL A 63 4.342 4.345 -3.737 1.00 0.00 N ATOM 916 CA VAL A 63 4.981 3.253 -3.011 1.00 0.00 C ATOM 917 C VAL A 63 5.822 2.390 -3.946 1.00 0.00 C ATOM 918 O VAL A 63 5.565 2.328 -5.147 1.00 0.00 O ATOM 919 CB VAL A 63 3.940 2.363 -2.307 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.110 3.183 -1.331 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.049 1.674 -3.329 1.00 0.00 C ATOM 0 H VAL A 63 3.844 4.057 -4.579 1.00 0.00 H new ATOM 0 HA VAL A 63 5.628 3.707 -2.260 1.00 0.00 H new ATOM 0 HB VAL A 63 4.467 1.594 -1.742 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.380 2.538 -0.843 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.764 3.625 -0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.591 3.975 -1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.320 1.049 -2.813 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.528 2.425 -3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.660 1.053 -3.984 1.00 0.00 H new ATOM 931 N GLU A 64 6.827 1.725 -3.384 1.00 0.00 N ATOM 932 CA GLU A 64 7.706 0.866 -4.167 1.00 0.00 C ATOM 933 C GLU A 64 7.628 -0.579 -3.682 1.00 0.00 C ATOM 934 O GLU A 64 7.495 -0.836 -2.486 1.00 0.00 O ATOM 935 CB GLU A 64 9.150 1.366 -4.086 1.00 0.00 C ATOM 936 CG GLU A 64 9.799 1.133 -2.732 1.00 0.00 C ATOM 937 CD GLU A 64 11.305 1.310 -2.769 1.00 0.00 C ATOM 938 OE1 GLU A 64 11.775 2.241 -3.456 1.00 0.00 O ATOM 939 OE2 GLU A 64 12.012 0.518 -2.112 1.00 0.00 O ATOM 0 H GLU A 64 7.052 1.765 -2.390 1.00 0.00 H new ATOM 0 HA GLU A 64 7.375 0.901 -5.205 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.742 0.868 -4.854 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.170 2.432 -4.310 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.373 1.825 -2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.564 0.126 -2.389 1.00 0.00 H new ATOM 946 N GLU A 65 7.712 -1.517 -4.620 1.00 0.00 N ATOM 947 CA GLU A 65 7.650 -2.936 -4.288 1.00 0.00 C ATOM 948 C GLU A 65 8.987 -3.425 -3.738 1.00 0.00 C ATOM 949 O GLU A 65 10.045 -3.131 -4.296 1.00 0.00 O ATOM 950 CB GLU A 65 7.263 -3.755 -5.521 1.00 0.00 C ATOM 951 CG GLU A 65 5.766 -3.792 -5.782 1.00 0.00 C ATOM 952 CD GLU A 65 5.434 -4.017 -7.244 1.00 0.00 C ATOM 953 OE1 GLU A 65 5.352 -3.022 -7.994 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.256 -5.188 -7.638 1.00 0.00 O ATOM 0 H GLU A 65 7.823 -1.321 -5.615 1.00 0.00 H new ATOM 0 HA GLU A 65 6.889 -3.070 -3.519 1.00 0.00 H new ATOM 0 HB2 GLU A 65 7.765 -3.340 -6.395 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.627 -4.775 -5.398 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.316 -4.585 -5.185 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.320 -2.854 -5.452 1.00 0.00 H new ATOM 961 N LEU A 66 8.931 -4.172 -2.641 1.00 0.00 N ATOM 962 CA LEU A 66 10.137 -4.703 -2.015 1.00 0.00 C ATOM 963 C LEU A 66 10.550 -6.022 -2.659 1.00 0.00 C ATOM 964 O LEU A 66 10.066 -7.088 -2.280 1.00 0.00 O ATOM 965 CB LEU A 66 9.910 -4.904 -0.515 1.00 0.00 C ATOM 966 CG LEU A 66 9.812 -3.630 0.325 1.00 0.00 C ATOM 967 CD1 LEU A 66 9.008 -3.886 1.590 1.00 0.00 C ATOM 968 CD2 LEU A 66 11.201 -3.111 0.670 1.00 0.00 C ATOM 0 H LEU A 66 8.064 -4.424 -2.167 1.00 0.00 H new ATOM 0 HA LEU A 66 10.941 -3.981 -2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.992 -5.476 -0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.725 -5.512 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 66 9.296 -2.869 -0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.949 -2.968 2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.003 -4.211 1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.496 -4.662 2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 66 11.112 -2.204 1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.742 -3.868 1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.745 -2.889 -0.248 1.00 0.00 H new