USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 7 THR OG1 : rot 116:sc= 0.183 USER MOD Single : A 16 THR OG1 : rot -52:sc= 1.01 USER MOD Single : A 18 GLN : amide:sc= -2.37! C(o=-2.4!,f=-4.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -15:sc= 0.771 USER MOD Single : A 59 TYR OH : rot -151:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.735 -7.147 2.623 1.00 0.00 N ATOM 84 CA GLU A 6 11.182 -7.145 1.200 1.00 0.00 C ATOM 85 C GLU A 6 10.671 -5.861 0.514 1.00 0.00 C ATOM 86 O GLU A 6 10.141 -4.974 1.151 1.00 0.00 O ATOM 87 CB GLU A 6 10.627 -8.432 0.477 1.00 0.00 C ATOM 88 CG GLU A 6 9.193 -8.809 0.901 1.00 0.00 C ATOM 89 CD GLU A 6 9.204 -9.679 2.159 1.00 0.00 C ATOM 90 OE1 GLU A 6 9.567 -10.838 2.009 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.849 -9.112 3.181 1.00 0.00 O ATOM 0 HA GLU A 6 12.270 -7.161 1.144 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.647 -8.270 -0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 6 11.291 -9.271 0.686 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.615 -7.904 1.086 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.699 -9.343 0.090 1.00 0.00 H new ATOM 98 N THR A 7 10.864 -5.802 -0.775 1.00 0.00 N ATOM 99 CA THR A 7 10.436 -4.643 -1.626 1.00 0.00 C ATOM 100 C THR A 7 9.321 -5.082 -2.571 1.00 0.00 C ATOM 101 O THR A 7 8.228 -4.560 -2.550 1.00 0.00 O ATOM 102 CB THR A 7 11.637 -4.173 -2.428 1.00 0.00 C ATOM 103 OG1 THR A 7 12.188 -5.406 -2.901 1.00 0.00 O ATOM 104 CG2 THR A 7 12.707 -3.579 -1.518 1.00 0.00 C ATOM 0 H THR A 7 11.323 -6.545 -1.302 1.00 0.00 H new ATOM 0 HA THR A 7 10.063 -3.833 -1.000 1.00 0.00 H new ATOM 0 HB THR A 7 11.357 -3.434 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.133 -5.435 -3.879 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.555 -3.251 -2.119 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.294 -2.727 -0.978 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.038 -4.334 -0.805 1.00 0.00 H new ATOM 112 N LEU A 8 9.669 -6.052 -3.371 1.00 0.00 N ATOM 113 CA LEU A 8 8.752 -6.661 -4.389 1.00 0.00 C ATOM 114 C LEU A 8 8.325 -5.670 -5.479 1.00 0.00 C ATOM 115 O LEU A 8 8.369 -4.468 -5.295 1.00 0.00 O ATOM 116 CB LEU A 8 7.427 -7.157 -3.801 1.00 0.00 C ATOM 117 CG LEU A 8 7.514 -8.027 -2.530 1.00 0.00 C ATOM 118 CD1 LEU A 8 7.383 -7.193 -1.235 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.360 -8.992 -2.583 1.00 0.00 C ATOM 0 H LEU A 8 10.599 -6.470 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 8 9.351 -7.481 -4.785 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.808 -6.288 -3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.907 -7.729 -4.569 1.00 0.00 H new ATOM 0 HG LEU A 8 8.485 -8.522 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.451 -7.852 -0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.185 -6.456 -1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.420 -6.682 -1.227 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.380 -9.632 -1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.422 -8.437 -2.608 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.441 -9.607 -3.479 1.00 0.00 H new ATOM 131 N CYS A 9 7.905 -6.178 -6.611 1.00 0.00 N ATOM 132 CA CYS A 9 7.472 -5.236 -7.689 1.00 0.00 C ATOM 133 C CYS A 9 6.472 -5.841 -8.674 1.00 0.00 C ATOM 134 O CYS A 9 6.260 -7.033 -8.687 1.00 0.00 O ATOM 135 CB CYS A 9 8.687 -4.748 -8.484 1.00 0.00 C ATOM 136 SG CYS A 9 8.258 -3.530 -9.748 1.00 0.00 S ATOM 0 H CYS A 9 7.844 -7.172 -6.832 1.00 0.00 H new ATOM 0 HA CYS A 9 6.974 -4.414 -7.174 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.412 -4.311 -7.798 1.00 0.00 H new ATOM 0 HB3 CYS A 9 9.171 -5.602 -8.959 1.00 0.00 H new ATOM 141 N GLY A 10 5.881 -4.952 -9.432 1.00 0.00 N ATOM 142 CA GLY A 10 4.861 -5.246 -10.505 1.00 0.00 C ATOM 143 C GLY A 10 4.308 -6.678 -10.580 1.00 0.00 C ATOM 144 O GLY A 10 4.994 -7.629 -10.901 1.00 0.00 O ATOM 0 H GLY A 10 6.078 -3.955 -9.345 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.020 -4.567 -10.366 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.308 -5.006 -11.470 1.00 0.00 H new ATOM 148 N GLY A 11 3.043 -6.793 -10.283 1.00 0.00 N ATOM 149 CA GLY A 11 2.380 -8.133 -10.310 1.00 0.00 C ATOM 150 C GLY A 11 2.718 -8.791 -8.981 1.00 0.00 C ATOM 151 O GLY A 11 1.856 -8.968 -8.143 1.00 0.00 O ATOM 0 H GLY A 11 2.436 -6.016 -10.022 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.302 -8.033 -10.433 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.742 -8.732 -11.146 1.00 0.00 H new ATOM 155 N GLU A 12 3.969 -9.130 -8.823 1.00 0.00 N ATOM 156 CA GLU A 12 4.416 -9.782 -7.555 1.00 0.00 C ATOM 157 C GLU A 12 4.060 -8.827 -6.410 1.00 0.00 C ATOM 158 O GLU A 12 3.373 -9.195 -5.482 1.00 0.00 O ATOM 159 CB GLU A 12 5.919 -10.010 -7.652 1.00 0.00 C ATOM 160 CG GLU A 12 6.502 -10.442 -6.296 1.00 0.00 C ATOM 161 CD GLU A 12 8.010 -10.182 -6.344 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.350 -9.007 -6.413 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.727 -11.165 -6.315 1.00 0.00 O ATOM 0 H GLU A 12 4.702 -8.984 -9.517 1.00 0.00 H new ATOM 0 HA GLU A 12 3.934 -10.744 -7.380 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.126 -10.775 -8.401 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.408 -9.095 -7.987 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.041 -9.880 -5.483 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.300 -11.497 -6.109 1.00 0.00 H new ATOM 170 N LEU A 13 4.541 -7.620 -6.510 1.00 0.00 N ATOM 171 CA LEU A 13 4.248 -6.610 -5.451 1.00 0.00 C ATOM 172 C LEU A 13 2.741 -6.511 -5.223 1.00 0.00 C ATOM 173 O LEU A 13 2.316 -6.285 -4.111 1.00 0.00 O ATOM 174 CB LEU A 13 4.841 -5.237 -5.899 1.00 0.00 C ATOM 175 CG LEU A 13 4.266 -4.060 -5.102 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.700 -4.215 -3.641 1.00 0.00 C ATOM 177 CD2 LEU A 13 4.801 -2.762 -5.714 1.00 0.00 C ATOM 0 H LEU A 13 5.124 -7.287 -7.278 1.00 0.00 H new ATOM 0 HA LEU A 13 4.705 -6.908 -4.507 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.924 -5.257 -5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.639 -5.086 -6.960 1.00 0.00 H new ATOM 0 HG LEU A 13 3.177 -4.037 -5.139 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.302 -3.388 -3.053 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.319 -5.157 -3.246 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.788 -4.211 -3.582 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.405 -1.909 -5.163 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.890 -2.755 -5.659 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.490 -2.696 -6.757 1.00 0.00 H new ATOM 189 N VAL A 14 1.964 -6.685 -6.256 1.00 0.00 N ATOM 190 CA VAL A 14 0.482 -6.592 -6.076 1.00 0.00 C ATOM 191 C VAL A 14 0.046 -7.691 -5.101 1.00 0.00 C ATOM 192 O VAL A 14 -0.918 -7.527 -4.374 1.00 0.00 O ATOM 193 CB VAL A 14 -0.219 -6.775 -7.454 1.00 0.00 C ATOM 194 CG1 VAL A 14 -1.732 -6.484 -7.302 1.00 0.00 C ATOM 195 CG2 VAL A 14 0.372 -5.776 -8.471 1.00 0.00 C ATOM 0 H VAL A 14 2.281 -6.885 -7.205 1.00 0.00 H new ATOM 0 HA VAL A 14 0.204 -5.617 -5.675 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.065 -7.796 -7.802 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.226 -6.611 -8.265 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.165 -7.175 -6.579 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.873 -5.460 -6.955 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.119 -5.905 -9.435 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.213 -4.758 -8.116 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.441 -5.959 -8.581 1.00 0.00 H new ATOM 205 N ASP A 15 0.760 -8.784 -5.101 1.00 0.00 N ATOM 206 CA ASP A 15 0.369 -9.876 -4.167 1.00 0.00 C ATOM 207 C ASP A 15 0.568 -9.423 -2.708 1.00 0.00 C ATOM 208 O ASP A 15 -0.028 -9.998 -1.815 1.00 0.00 O ATOM 209 CB ASP A 15 1.221 -11.140 -4.421 1.00 0.00 C ATOM 210 CG ASP A 15 0.542 -12.310 -3.694 1.00 0.00 C ATOM 211 OD1 ASP A 15 -0.491 -12.731 -4.193 1.00 0.00 O ATOM 212 OD2 ASP A 15 1.095 -12.712 -2.684 1.00 0.00 O ATOM 0 H ASP A 15 1.574 -8.965 -5.689 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.682 -10.109 -4.340 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.295 -11.344 -5.489 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.237 -10.998 -4.053 1.00 0.00 H new ATOM 217 N THR A 16 1.373 -8.409 -2.462 1.00 0.00 N ATOM 218 CA THR A 16 1.554 -7.991 -1.034 1.00 0.00 C ATOM 219 C THR A 16 0.194 -7.566 -0.489 1.00 0.00 C ATOM 220 O THR A 16 -0.365 -8.112 0.445 1.00 0.00 O ATOM 221 CB THR A 16 2.547 -6.811 -0.919 1.00 0.00 C ATOM 222 OG1 THR A 16 2.053 -5.727 -1.689 1.00 0.00 O ATOM 223 CG2 THR A 16 3.880 -7.149 -1.504 1.00 0.00 C ATOM 0 H THR A 16 1.892 -7.874 -3.158 1.00 0.00 H new ATOM 0 HA THR A 16 1.959 -8.826 -0.463 1.00 0.00 H new ATOM 0 HB THR A 16 2.650 -6.575 0.140 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.851 -6.036 -2.597 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.549 -6.294 -1.403 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.302 -8.004 -0.977 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.762 -7.395 -2.559 1.00 0.00 H new ATOM 231 N LEU A 17 -0.316 -6.557 -1.125 1.00 0.00 N ATOM 232 CA LEU A 17 -1.636 -6.029 -0.736 1.00 0.00 C ATOM 233 C LEU A 17 -2.584 -7.227 -0.778 1.00 0.00 C ATOM 234 O LEU A 17 -3.389 -7.394 0.104 1.00 0.00 O ATOM 235 CB LEU A 17 -2.140 -5.075 -1.729 1.00 0.00 C ATOM 236 CG LEU A 17 -1.135 -4.006 -2.161 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.748 -3.289 -3.288 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.017 -2.967 -1.105 1.00 0.00 C ATOM 0 H LEU A 17 0.132 -6.074 -1.904 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.567 -5.537 0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.463 -5.627 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.022 -4.581 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.176 -4.476 -2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.069 -2.511 -3.637 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.946 -3.989 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.685 -2.835 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.300 -2.209 -1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.989 -2.502 -0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.676 -3.428 -0.178 1.00 0.00 H new ATOM 250 N GLN A 18 -2.474 -8.041 -1.798 1.00 0.00 N ATOM 251 CA GLN A 18 -3.402 -9.207 -1.842 1.00 0.00 C ATOM 252 C GLN A 18 -3.338 -9.976 -0.526 1.00 0.00 C ATOM 253 O GLN A 18 -4.382 -10.273 0.027 1.00 0.00 O ATOM 254 CB GLN A 18 -3.009 -10.136 -3.029 1.00 0.00 C ATOM 255 CG GLN A 18 -4.041 -11.285 -3.271 1.00 0.00 C ATOM 256 CD GLN A 18 -3.990 -12.357 -2.164 1.00 0.00 C ATOM 257 OE1 GLN A 18 -2.986 -12.568 -1.517 1.00 0.00 O ATOM 258 NE2 GLN A 18 -5.046 -13.069 -1.901 1.00 0.00 N ATOM 0 H GLN A 18 -1.812 -7.955 -2.570 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.423 -8.853 -1.987 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.919 -9.539 -3.936 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.028 -10.570 -2.834 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.045 -10.864 -3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.843 -11.752 -4.236 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.907 -12.917 -2.426 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.013 -13.779 -1.169 1.00 0.00 H new ATOM 267 N PHE A 19 -2.153 -10.268 -0.053 1.00 0.00 N ATOM 268 CA PHE A 19 -2.127 -11.019 1.222 1.00 0.00 C ATOM 269 C PHE A 19 -2.641 -10.128 2.347 1.00 0.00 C ATOM 270 O PHE A 19 -3.362 -10.634 3.183 1.00 0.00 O ATOM 271 CB PHE A 19 -0.654 -11.538 1.530 1.00 0.00 C ATOM 272 CG PHE A 19 0.348 -10.489 2.064 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.163 -9.860 3.280 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.457 -10.153 1.323 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.062 -8.920 3.733 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.359 -9.205 1.783 1.00 0.00 C ATOM 277 CZ PHE A 19 2.162 -8.590 2.988 1.00 0.00 C ATOM 0 H PHE A 19 -1.253 -10.032 -0.471 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.776 -11.891 1.142 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.722 -12.347 2.258 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.245 -11.966 0.615 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.698 -10.109 3.883 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.628 -10.633 0.371 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.897 -8.438 4.686 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.222 -8.951 1.186 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.865 -7.853 3.348 1.00 0.00 H new ATOM 287 N VAL A 20 -2.299 -8.856 2.395 1.00 0.00 N ATOM 288 CA VAL A 20 -2.832 -8.045 3.522 1.00 0.00 C ATOM 289 C VAL A 20 -4.175 -7.341 3.250 1.00 0.00 C ATOM 290 O VAL A 20 -5.089 -7.517 4.033 1.00 0.00 O ATOM 291 CB VAL A 20 -1.621 -7.124 3.877 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.920 -5.647 3.835 1.00 0.00 C ATOM 293 CG2 VAL A 20 -1.244 -7.501 5.311 1.00 0.00 C ATOM 0 H VAL A 20 -1.699 -8.369 1.729 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.147 -8.648 4.373 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.834 -7.280 3.139 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.022 -5.086 4.095 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.243 -5.370 2.832 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.711 -5.416 4.548 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.398 -6.896 5.636 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.093 -7.320 5.970 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.972 -8.556 5.350 1.00 0.00 H new ATOM 303 N CYS A 21 -4.287 -6.567 2.195 1.00 0.00 N ATOM 304 CA CYS A 21 -5.574 -5.880 1.901 1.00 0.00 C ATOM 305 C CYS A 21 -6.785 -6.809 1.900 1.00 0.00 C ATOM 306 O CYS A 21 -7.782 -6.498 2.527 1.00 0.00 O ATOM 307 CB CYS A 21 -5.500 -5.244 0.567 1.00 0.00 C ATOM 308 SG CYS A 21 -7.092 -4.732 -0.118 1.00 0.00 S ATOM 0 H CYS A 21 -3.538 -6.385 1.527 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.712 -5.153 2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.851 -4.371 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.029 -5.941 -0.127 1.00 0.00 H new ATOM 313 N GLY A 22 -6.623 -7.899 1.185 1.00 0.00 N ATOM 314 CA GLY A 22 -7.682 -8.959 1.029 1.00 0.00 C ATOM 315 C GLY A 22 -8.756 -8.907 2.091 1.00 0.00 C ATOM 316 O GLY A 22 -8.592 -9.416 3.176 1.00 0.00 O ATOM 0 H GLY A 22 -5.762 -8.108 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.147 -8.853 0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.208 -9.940 1.053 1.00 0.00 H new ATOM 320 N ASP A 23 -9.806 -8.279 1.660 1.00 0.00 N ATOM 321 CA ASP A 23 -11.055 -8.036 2.457 1.00 0.00 C ATOM 322 C ASP A 23 -12.013 -7.099 1.714 1.00 0.00 C ATOM 323 O ASP A 23 -13.219 -7.251 1.716 1.00 0.00 O ATOM 324 CB ASP A 23 -10.821 -7.278 3.754 1.00 0.00 C ATOM 325 CG ASP A 23 -10.297 -8.040 4.951 1.00 0.00 C ATOM 326 OD1 ASP A 23 -10.683 -9.179 5.127 1.00 0.00 O ATOM 327 OD2 ASP A 23 -9.530 -7.359 5.624 1.00 0.00 O ATOM 0 H ASP A 23 -9.859 -7.893 0.717 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.438 -9.042 2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.121 -6.469 3.544 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.765 -6.816 4.043 1.00 0.00 H new ATOM 332 N ARG A 24 -11.376 -6.145 1.091 1.00 0.00 N ATOM 333 CA ARG A 24 -12.068 -5.079 0.320 1.00 0.00 C ATOM 334 C ARG A 24 -11.370 -5.091 -1.019 1.00 0.00 C ATOM 335 O ARG A 24 -11.977 -5.179 -2.065 1.00 0.00 O ATOM 336 CB ARG A 24 -11.861 -3.709 1.087 1.00 0.00 C ATOM 337 CG ARG A 24 -11.230 -3.973 2.506 1.00 0.00 C ATOM 338 CD ARG A 24 -10.721 -2.694 3.222 1.00 0.00 C ATOM 339 NE ARG A 24 -9.919 -3.052 4.468 1.00 0.00 N ATOM 340 CZ ARG A 24 -9.784 -4.300 4.848 1.00 0.00 C ATOM 341 NH1 ARG A 24 -10.654 -4.833 5.646 1.00 0.00 N ATOM 342 NH2 ARG A 24 -8.764 -4.961 4.389 1.00 0.00 N ATOM 0 H ARG A 24 -10.359 -6.061 1.087 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.142 -5.221 0.202 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.211 -3.054 0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.817 -3.196 1.195 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.974 -4.458 3.138 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.400 -4.671 2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.101 -2.113 2.540 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.568 -2.065 3.498 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.481 -2.310 5.014 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.445 -4.282 5.979 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.548 -5.804 5.941 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.104 -4.507 3.757 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.623 -5.934 4.660 1.00 0.00 H new ATOM 356 N GLY A 25 -10.070 -4.992 -0.909 1.00 0.00 N ATOM 357 CA GLY A 25 -9.220 -4.990 -2.120 1.00 0.00 C ATOM 358 C GLY A 25 -8.621 -3.591 -2.249 1.00 0.00 C ATOM 359 O GLY A 25 -9.274 -2.611 -1.977 1.00 0.00 O ATOM 0 H GLY A 25 -9.566 -4.913 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.433 -5.740 -2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.808 -5.240 -3.003 1.00 0.00 H new ATOM 363 N PHE A 26 -7.393 -3.523 -2.664 1.00 0.00 N ATOM 364 CA PHE A 26 -6.668 -2.208 -2.823 1.00 0.00 C ATOM 365 C PHE A 26 -7.010 -1.312 -3.989 1.00 0.00 C ATOM 366 O PHE A 26 -7.640 -1.721 -4.943 1.00 0.00 O ATOM 367 CB PHE A 26 -5.136 -2.490 -2.834 1.00 0.00 C ATOM 368 CG PHE A 26 -4.907 -3.826 -3.522 1.00 0.00 C ATOM 369 CD1 PHE A 26 -5.032 -4.944 -2.746 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.615 -3.958 -4.852 1.00 0.00 C ATOM 371 CE1 PHE A 26 -4.879 -6.194 -3.251 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.456 -5.220 -5.378 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.586 -6.347 -4.585 1.00 0.00 C ATOM 0 H PHE A 26 -6.834 -4.340 -2.910 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.018 -1.628 -1.970 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.606 -1.695 -3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.746 -2.514 -1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.260 -4.829 -1.697 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.511 -3.085 -5.480 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.986 -7.058 -2.612 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.226 -5.333 -6.427 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.459 -7.332 -5.008 1.00 0.00 H new ATOM 383 N TYR A 27 -6.550 -0.093 -3.837 1.00 0.00 N ATOM 384 CA TYR A 27 -6.813 0.936 -4.885 1.00 0.00 C ATOM 385 C TYR A 27 -5.731 1.759 -5.504 1.00 0.00 C ATOM 386 O TYR A 27 -6.005 2.455 -6.458 1.00 0.00 O ATOM 387 CB TYR A 27 -7.885 1.857 -4.297 1.00 0.00 C ATOM 388 CG TYR A 27 -7.670 2.421 -2.856 1.00 0.00 C ATOM 389 CD1 TYR A 27 -6.446 2.480 -2.215 1.00 0.00 C ATOM 390 CD2 TYR A 27 -8.777 2.889 -2.161 1.00 0.00 C ATOM 391 CE1 TYR A 27 -6.343 2.985 -0.932 1.00 0.00 C ATOM 392 CE2 TYR A 27 -8.668 3.395 -0.879 1.00 0.00 C ATOM 393 CZ TYR A 27 -7.444 3.447 -0.254 1.00 0.00 C ATOM 394 OH TYR A 27 -7.314 3.952 1.025 1.00 0.00 O ATOM 0 H TYR A 27 -6.007 0.230 -3.036 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.073 0.335 -5.757 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -8.001 2.705 -4.972 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.830 1.313 -4.303 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.560 2.127 -2.723 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.748 2.857 -2.634 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.376 3.017 -0.453 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.549 3.751 -0.366 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.192 4.235 1.356 1.00 0.00 H new ATOM 635 N ILE A 42 1.213 2.669 -4.867 1.00 0.00 N ATOM 636 CA ILE A 42 1.942 1.406 -5.022 1.00 0.00 C ATOM 637 C ILE A 42 3.005 1.529 -6.152 1.00 0.00 C ATOM 638 O ILE A 42 3.134 2.553 -6.794 1.00 0.00 O ATOM 639 CB ILE A 42 0.798 0.390 -5.256 1.00 0.00 C ATOM 640 CG1 ILE A 42 1.142 -0.890 -4.585 1.00 0.00 C ATOM 641 CG2 ILE A 42 0.583 0.097 -6.728 1.00 0.00 C ATOM 642 CD1 ILE A 42 1.141 -0.721 -3.061 1.00 0.00 C ATOM 0 HA ILE A 42 2.550 1.094 -4.173 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.114 0.828 -4.851 1.00 0.00 H new ATOM 0 HG12 ILE A 42 0.426 -1.660 -4.871 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.123 -1.228 -4.918 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.229 -0.621 -6.841 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.327 1.020 -7.249 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.496 -0.319 -7.153 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.395 -1.670 -2.589 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.875 0.033 -2.778 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.151 -0.405 -2.731 1.00 0.00 H new ATOM 654 N VAL A 43 3.722 0.467 -6.395 1.00 0.00 N ATOM 655 CA VAL A 43 4.789 0.419 -7.418 1.00 0.00 C ATOM 656 C VAL A 43 5.845 1.476 -7.099 1.00 0.00 C ATOM 657 O VAL A 43 6.901 1.101 -6.633 1.00 0.00 O ATOM 658 CB VAL A 43 4.236 0.667 -8.863 1.00 0.00 C ATOM 659 CG1 VAL A 43 4.825 -0.456 -9.657 1.00 0.00 C ATOM 660 CG2 VAL A 43 2.730 0.536 -9.029 1.00 0.00 C ATOM 0 H VAL A 43 3.598 -0.413 -5.894 1.00 0.00 H new ATOM 0 HA VAL A 43 5.223 -0.581 -7.393 1.00 0.00 H new ATOM 0 HB VAL A 43 4.486 1.688 -9.153 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.499 -0.378 -10.694 1.00 0.00 H new ATOM 0 HG12 VAL A 43 5.913 -0.401 -9.613 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.493 -1.408 -9.243 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.460 0.728 -10.067 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.420 -0.472 -8.754 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.229 1.258 -8.384 1.00 0.00 H new ATOM 670 N GLU A 44 5.625 2.751 -7.310 1.00 0.00 N ATOM 671 CA GLU A 44 6.731 3.682 -6.961 1.00 0.00 C ATOM 672 C GLU A 44 7.136 3.490 -5.498 1.00 0.00 C ATOM 673 O GLU A 44 8.308 3.499 -5.177 1.00 0.00 O ATOM 674 CB GLU A 44 6.277 5.134 -7.259 1.00 0.00 C ATOM 675 CG GLU A 44 6.822 5.474 -8.671 1.00 0.00 C ATOM 676 CD GLU A 44 6.370 6.858 -9.185 1.00 0.00 C ATOM 677 OE1 GLU A 44 6.355 7.771 -8.375 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.067 6.938 -10.364 1.00 0.00 O ATOM 0 H GLU A 44 4.774 3.167 -7.688 1.00 0.00 H new ATOM 0 HA GLU A 44 7.613 3.470 -7.566 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.190 5.216 -7.230 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.669 5.826 -6.513 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.911 5.440 -8.650 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.493 4.708 -9.374 1.00 0.00 H new ATOM 685 N GLU A 45 6.209 3.302 -4.606 1.00 0.00 N ATOM 686 CA GLU A 45 6.683 3.113 -3.208 1.00 0.00 C ATOM 687 C GLU A 45 7.289 1.708 -2.999 1.00 0.00 C ATOM 688 O GLU A 45 8.346 1.618 -2.418 1.00 0.00 O ATOM 689 CB GLU A 45 5.524 3.290 -2.255 1.00 0.00 C ATOM 690 CG GLU A 45 4.621 2.081 -2.440 1.00 0.00 C ATOM 691 CD GLU A 45 3.338 2.265 -1.688 1.00 0.00 C ATOM 692 OE1 GLU A 45 2.785 3.350 -1.781 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.987 1.289 -1.053 1.00 0.00 O ATOM 0 H GLU A 45 5.202 3.271 -4.765 1.00 0.00 H new ATOM 0 HA GLU A 45 7.457 3.856 -3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.876 3.357 -1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.984 4.213 -2.468 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.411 1.935 -3.500 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.129 1.183 -2.089 1.00 0.00 H new ATOM 700 N CYS A 46 6.669 0.640 -3.453 1.00 0.00 N ATOM 701 CA CYS A 46 7.330 -0.675 -3.180 1.00 0.00 C ATOM 702 C CYS A 46 8.298 -1.129 -4.276 1.00 0.00 C ATOM 703 O CYS A 46 9.351 -1.658 -3.983 1.00 0.00 O ATOM 704 CB CYS A 46 6.217 -1.690 -2.945 1.00 0.00 C ATOM 705 SG CYS A 46 6.374 -2.719 -1.469 1.00 0.00 S ATOM 0 H CYS A 46 5.789 0.618 -3.969 1.00 0.00 H new ATOM 0 HA CYS A 46 7.967 -0.576 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.270 -1.153 -2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.161 -2.345 -3.815 1.00 0.00 H new ATOM 710 N CYS A 47 7.917 -0.915 -5.511 1.00 0.00 N ATOM 711 CA CYS A 47 8.820 -1.326 -6.629 1.00 0.00 C ATOM 712 C CYS A 47 10.025 -0.384 -6.547 1.00 0.00 C ATOM 713 O CYS A 47 11.152 -0.831 -6.620 1.00 0.00 O ATOM 714 CB CYS A 47 8.239 -1.122 -8.050 1.00 0.00 C ATOM 715 SG CYS A 47 7.041 -2.298 -8.707 1.00 0.00 S ATOM 0 H CYS A 47 7.037 -0.482 -5.790 1.00 0.00 H new ATOM 0 HA CYS A 47 9.021 -2.391 -6.508 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.773 -0.137 -8.072 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.079 -1.093 -8.743 1.00 0.00 H new ATOM 720 N PHE A 48 9.765 0.898 -6.410 1.00 0.00 N ATOM 721 CA PHE A 48 10.878 1.867 -6.323 1.00 0.00 C ATOM 722 C PHE A 48 11.344 2.027 -4.861 1.00 0.00 C ATOM 723 O PHE A 48 12.527 1.859 -4.623 1.00 0.00 O ATOM 724 CB PHE A 48 10.351 3.163 -6.901 1.00 0.00 C ATOM 725 CG PHE A 48 10.819 3.541 -8.307 1.00 0.00 C ATOM 726 CD1 PHE A 48 12.148 3.713 -8.622 1.00 0.00 C ATOM 727 CD2 PHE A 48 9.869 3.736 -9.293 1.00 0.00 C ATOM 728 CE1 PHE A 48 12.508 4.075 -9.903 1.00 0.00 C ATOM 729 CE2 PHE A 48 10.222 4.097 -10.563 1.00 0.00 C ATOM 730 CZ PHE A 48 11.551 4.269 -10.877 1.00 0.00 C ATOM 0 H PHE A 48 8.830 1.302 -6.356 1.00 0.00 H new ATOM 0 HA PHE A 48 11.754 1.533 -6.879 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.262 3.111 -6.910 1.00 0.00 H new ATOM 0 HB3 PHE A 48 10.626 3.972 -6.224 1.00 0.00 H new ATOM 0 HD1 PHE A 48 12.907 3.565 -7.868 1.00 0.00 H new ATOM 0 HD2 PHE A 48 8.825 3.600 -9.054 1.00 0.00 H new ATOM 0 HE1 PHE A 48 13.552 4.208 -10.146 1.00 0.00 H new ATOM 0 HE2 PHE A 48 9.462 4.246 -11.316 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.842 4.553 -11.877 1.00 0.00 H new ATOM 740 N ARG A 49 10.487 2.349 -3.911 1.00 0.00 N ATOM 741 CA ARG A 49 11.044 2.480 -2.517 1.00 0.00 C ATOM 742 C ARG A 49 10.932 1.117 -1.785 1.00 0.00 C ATOM 743 O ARG A 49 11.164 0.072 -2.363 1.00 0.00 O ATOM 744 CB ARG A 49 10.265 3.672 -1.797 1.00 0.00 C ATOM 745 CG ARG A 49 10.377 4.951 -2.706 1.00 0.00 C ATOM 746 CD ARG A 49 9.933 6.237 -1.945 1.00 0.00 C ATOM 747 NE ARG A 49 10.155 7.442 -2.831 1.00 0.00 N ATOM 748 CZ ARG A 49 10.017 8.645 -2.354 1.00 0.00 C ATOM 749 NH1 ARG A 49 10.960 9.065 -1.570 1.00 0.00 N ATOM 750 NH2 ARG A 49 8.963 9.327 -2.683 1.00 0.00 N ATOM 0 H ARG A 49 9.488 2.518 -4.025 1.00 0.00 H new ATOM 0 HA ARG A 49 12.105 2.729 -2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.219 3.405 -1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.692 3.866 -0.813 1.00 0.00 H new ATOM 0 HG2 ARG A 49 11.406 5.066 -3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.759 4.822 -3.595 1.00 0.00 H new ATOM 0 HD2 ARG A 49 8.882 6.164 -1.667 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.501 6.341 -1.021 1.00 0.00 H new ATOM 0 HE ARG A 49 10.415 7.311 -3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.754 8.461 -1.358 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.908 10.000 -1.165 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.264 8.918 -3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.834 10.272 -2.321 1.00 0.00 H new ATOM 764 N SER A 50 10.598 1.149 -0.526 1.00 0.00 N ATOM 765 CA SER A 50 10.459 -0.108 0.271 1.00 0.00 C ATOM 766 C SER A 50 9.153 -0.070 1.077 1.00 0.00 C ATOM 767 O SER A 50 8.630 0.997 1.344 1.00 0.00 O ATOM 768 CB SER A 50 11.684 -0.221 1.205 1.00 0.00 C ATOM 769 OG SER A 50 11.776 1.040 1.866 1.00 0.00 O ATOM 0 H SER A 50 10.412 2.006 -0.004 1.00 0.00 H new ATOM 0 HA SER A 50 10.420 -0.978 -0.384 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.557 -1.032 1.922 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.591 -0.435 0.639 1.00 0.00 H new ATOM 0 HG SER A 50 12.540 1.033 2.480 1.00 0.00 H new ATOM 775 N CYS A 51 8.664 -1.228 1.447 1.00 0.00 N ATOM 776 CA CYS A 51 7.397 -1.317 2.237 1.00 0.00 C ATOM 777 C CYS A 51 7.664 -2.079 3.535 1.00 0.00 C ATOM 778 O CYS A 51 8.440 -3.012 3.529 1.00 0.00 O ATOM 779 CB CYS A 51 6.323 -2.094 1.493 1.00 0.00 C ATOM 780 SG CYS A 51 5.608 -1.498 -0.057 1.00 0.00 S ATOM 0 H CYS A 51 9.095 -2.127 1.232 1.00 0.00 H new ATOM 0 HA CYS A 51 7.059 -0.297 2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.735 -3.083 1.289 1.00 0.00 H new ATOM 0 HB3 CYS A 51 5.495 -2.231 2.189 1.00 0.00 H new ATOM 785 N ASP A 52 7.017 -1.676 4.596 1.00 0.00 N ATOM 786 CA ASP A 52 7.202 -2.349 5.919 1.00 0.00 C ATOM 787 C ASP A 52 5.789 -2.778 6.360 1.00 0.00 C ATOM 788 O ASP A 52 5.349 -2.627 7.483 1.00 0.00 O ATOM 789 CB ASP A 52 7.831 -1.309 6.838 1.00 0.00 C ATOM 790 CG ASP A 52 8.944 -1.854 7.754 1.00 0.00 C ATOM 791 OD1 ASP A 52 9.417 -2.955 7.513 1.00 0.00 O ATOM 792 OD2 ASP A 52 9.270 -1.107 8.664 1.00 0.00 O ATOM 0 H ASP A 52 6.358 -0.898 4.604 1.00 0.00 H new ATOM 0 HA ASP A 52 7.848 -3.227 5.914 1.00 0.00 H new ATOM 0 HB2 ASP A 52 8.242 -0.505 6.228 1.00 0.00 H new ATOM 0 HB3 ASP A 52 7.049 -0.871 7.459 1.00 0.00 H new ATOM 797 N LEU A 53 5.109 -3.295 5.381 1.00 0.00 N ATOM 798 CA LEU A 53 3.687 -3.815 5.489 1.00 0.00 C ATOM 799 C LEU A 53 2.700 -2.630 5.530 1.00 0.00 C ATOM 800 O LEU A 53 1.846 -2.479 4.679 1.00 0.00 O ATOM 801 CB LEU A 53 3.518 -4.652 6.791 1.00 0.00 C ATOM 802 CG LEU A 53 2.239 -5.547 6.874 1.00 0.00 C ATOM 803 CD1 LEU A 53 0.954 -4.886 6.302 1.00 0.00 C ATOM 804 CD2 LEU A 53 2.495 -6.859 6.125 1.00 0.00 C ATOM 0 H LEU A 53 5.495 -3.391 4.442 1.00 0.00 H new ATOM 0 HA LEU A 53 3.481 -4.443 4.622 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.393 -5.293 6.902 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.514 -3.968 7.640 1.00 0.00 H new ATOM 0 HG LEU A 53 2.054 -5.712 7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.116 -5.576 6.400 1.00 0.00 H new ATOM 0 HD12 LEU A 53 0.738 -3.972 6.855 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.106 -4.646 5.250 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.607 -7.488 6.179 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.724 -6.643 5.081 1.00 0.00 H new ATOM 0 HD23 LEU A 53 3.337 -7.380 6.581 1.00 0.00 H new ATOM 816 N ALA A 54 2.885 -1.839 6.555 1.00 0.00 N ATOM 817 CA ALA A 54 2.078 -0.608 6.858 1.00 0.00 C ATOM 818 C ALA A 54 1.486 0.099 5.642 1.00 0.00 C ATOM 819 O ALA A 54 0.369 0.577 5.686 1.00 0.00 O ATOM 820 CB ALA A 54 2.965 0.389 7.616 1.00 0.00 C ATOM 0 H ALA A 54 3.617 -2.009 7.245 1.00 0.00 H new ATOM 0 HA ALA A 54 1.228 -0.951 7.448 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.391 1.288 7.842 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.310 -0.065 8.545 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.824 0.653 7.000 1.00 0.00 H new ATOM 826 N LEU A 55 2.263 0.153 4.594 1.00 0.00 N ATOM 827 CA LEU A 55 1.853 0.797 3.338 1.00 0.00 C ATOM 828 C LEU A 55 0.780 -0.025 2.609 1.00 0.00 C ATOM 829 O LEU A 55 -0.222 0.494 2.156 1.00 0.00 O ATOM 830 CB LEU A 55 3.128 0.916 2.534 1.00 0.00 C ATOM 831 CG LEU A 55 3.812 2.292 2.646 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.148 2.165 1.880 1.00 0.00 C ATOM 833 CD2 LEU A 55 2.979 3.395 1.941 1.00 0.00 C ATOM 0 H LEU A 55 3.202 -0.243 4.569 1.00 0.00 H new ATOM 0 HA LEU A 55 1.392 1.771 3.503 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.826 0.146 2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.905 0.717 1.486 1.00 0.00 H new ATOM 0 HG LEU A 55 3.931 2.563 3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.683 3.113 1.923 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.756 1.384 2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.948 1.908 0.840 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.489 4.354 2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.868 3.148 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.994 3.459 2.404 1.00 0.00 H new ATOM 845 N LEU A 56 1.030 -1.296 2.541 1.00 0.00 N ATOM 846 CA LEU A 56 0.090 -2.209 1.853 1.00 0.00 C ATOM 847 C LEU A 56 -1.268 -2.323 2.510 1.00 0.00 C ATOM 848 O LEU A 56 -2.277 -2.238 1.833 1.00 0.00 O ATOM 849 CB LEU A 56 0.719 -3.601 1.779 1.00 0.00 C ATOM 850 CG LEU A 56 2.091 -3.648 1.011 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.219 -2.648 -0.155 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.311 -3.591 1.928 1.00 0.00 C ATOM 0 H LEU A 56 1.855 -1.746 2.938 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.083 -1.781 0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.869 -3.974 2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.019 -4.279 1.291 1.00 0.00 H new ATOM 0 HG LEU A 56 2.078 -4.637 0.552 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.198 -2.756 -0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.442 -2.848 -0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.108 -1.632 0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.220 -3.628 1.327 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.292 -2.664 2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.293 -4.440 2.611 1.00 0.00 H new ATOM 864 N GLU A 57 -1.257 -2.509 3.801 1.00 0.00 N ATOM 865 CA GLU A 57 -2.564 -2.645 4.504 1.00 0.00 C ATOM 866 C GLU A 57 -3.498 -1.453 4.219 1.00 0.00 C ATOM 867 O GLU A 57 -4.687 -1.599 3.990 1.00 0.00 O ATOM 868 CB GLU A 57 -2.305 -2.772 6.026 1.00 0.00 C ATOM 869 CG GLU A 57 -1.330 -1.691 6.513 1.00 0.00 C ATOM 870 CD GLU A 57 -1.217 -1.807 8.035 1.00 0.00 C ATOM 871 OE1 GLU A 57 -2.034 -1.166 8.671 1.00 0.00 O ATOM 872 OE2 GLU A 57 -0.333 -2.524 8.466 1.00 0.00 O ATOM 0 H GLU A 57 -0.424 -2.572 4.387 1.00 0.00 H new ATOM 0 HA GLU A 57 -3.064 -3.539 4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.248 -2.686 6.567 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -1.899 -3.759 6.248 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.353 -1.821 6.047 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.688 -0.701 6.232 1.00 0.00 H new ATOM 879 N THR A 58 -2.888 -0.295 4.244 1.00 0.00 N ATOM 880 CA THR A 58 -3.645 0.962 3.988 1.00 0.00 C ATOM 881 C THR A 58 -3.951 1.119 2.492 1.00 0.00 C ATOM 882 O THR A 58 -4.641 2.065 2.153 1.00 0.00 O ATOM 883 CB THR A 58 -2.799 2.190 4.558 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.450 3.409 4.199 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.429 2.347 3.921 1.00 0.00 C ATOM 0 H THR A 58 -1.893 -0.168 4.432 1.00 0.00 H new ATOM 0 HA THR A 58 -4.607 0.930 4.499 1.00 0.00 H new ATOM 0 HB THR A 58 -2.712 1.995 5.627 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.111 3.233 3.497 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.918 3.203 4.363 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.842 1.445 4.094 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.542 2.506 2.849 1.00 0.00 H new ATOM 893 N TYR A 59 -3.449 0.240 1.644 1.00 0.00 N ATOM 894 CA TYR A 59 -3.785 0.425 0.193 1.00 0.00 C ATOM 895 C TYR A 59 -5.100 -0.228 -0.146 1.00 0.00 C ATOM 896 O TYR A 59 -5.618 -0.002 -1.223 1.00 0.00 O ATOM 897 CB TYR A 59 -2.665 -0.163 -0.713 1.00 0.00 C ATOM 898 CG TYR A 59 -1.825 1.051 -1.055 1.00 0.00 C ATOM 899 CD1 TYR A 59 -2.364 2.057 -1.824 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.560 1.186 -0.563 1.00 0.00 C ATOM 901 CE1 TYR A 59 -1.633 3.183 -2.079 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.164 2.311 -0.819 1.00 0.00 C ATOM 903 CZ TYR A 59 -0.372 3.323 -1.579 1.00 0.00 C ATOM 904 OH TYR A 59 0.307 4.488 -1.836 1.00 0.00 O ATOM 0 H TYR A 59 -2.854 -0.555 1.878 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.866 1.496 0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.082 -0.922 -0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -3.075 -0.634 -1.606 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -3.362 1.957 -2.225 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.129 0.395 0.034 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -2.059 3.971 -2.683 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.164 2.408 -0.423 1.00 0.00 H new ATOM 0 HH TYR A 59 1.270 4.309 -1.851 1.00 0.00 H new ATOM 914 N CYS A 60 -5.582 -1.020 0.774 1.00 0.00 N ATOM 915 CA CYS A 60 -6.879 -1.716 0.572 1.00 0.00 C ATOM 916 C CYS A 60 -7.995 -0.669 0.354 1.00 0.00 C ATOM 917 O CYS A 60 -7.775 0.509 0.569 1.00 0.00 O ATOM 918 CB CYS A 60 -7.154 -2.556 1.804 1.00 0.00 C ATOM 919 SG CYS A 60 -8.142 -4.020 1.453 1.00 0.00 S ATOM 0 H CYS A 60 -5.125 -1.214 1.665 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.846 -2.360 -0.307 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.206 -2.862 2.247 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.670 -1.946 2.545 1.00 0.00 H new ATOM 924 N ALA A 61 -9.163 -1.078 -0.057 1.00 0.00 N ATOM 925 CA ALA A 61 -10.271 -0.089 -0.277 1.00 0.00 C ATOM 926 C ALA A 61 -10.891 0.217 1.089 1.00 0.00 C ATOM 927 O ALA A 61 -12.037 -0.077 1.365 1.00 0.00 O ATOM 928 CB ALA A 61 -11.334 -0.691 -1.226 1.00 0.00 C ATOM 0 H ALA A 61 -9.404 -2.050 -0.251 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.890 0.824 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -12.135 0.032 -1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.872 -0.932 -2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -11.745 -1.598 -0.783 1.00 0.00 H new