USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 287 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 Set 1.1: A 22 CYS SG : rot 178:sc= -0.571 USER MOD Set 1.2: A 37 HIS : no HE2:sc= -1.78 K(o=-3.4,f=-4.2) USER MOD Set 1.3: A 42 HIS : no HD1:sc= -1.02 X(o=-3.4,f=-3.3) USER MOD Set 2.1: A 11 CYS SG : rot -158:sc= -0.946 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -0.129 K(o=0.37,f=-1.5) USER MOD Set 2.3: A 30 CYS SG : rot -53:sc= 1.25 USER MOD Set 2.4: A 33 CYS SG : rot 180:sc= 0.19 USER MOD Single : A 9 SER OG : rot -30:sc= -0.518 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 15 HIS :FLIP no HE2:sc= 0.0128 F(o=-0.54,f=0.013) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.176 X(o=0.18,f=-0.15) USER MOD Single : A 36 SER OG : rot 180:sc= 0.0565 USER MOD Single : A 38 THR OG1 : rot -13:sc= 0.217 USER MOD Single : A 39 HIS : no HD1:sc= -0.455 X(o=-0.46,f=-0.49) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -6.505 -5.942 9.713 1.00 0.00 N ATOM 82 CA SER A 9 -5.102 -6.083 10.086 1.00 0.00 C ATOM 83 C SER A 9 -4.694 -5.003 11.083 1.00 0.00 C ATOM 84 O SER A 9 -5.060 -3.836 10.936 1.00 0.00 O ATOM 85 CB SER A 9 -4.212 -6.009 8.844 1.00 0.00 C ATOM 86 OG SER A 9 -4.232 -4.710 8.279 1.00 0.00 O ATOM 0 HA SER A 9 -4.973 -7.057 10.559 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.189 -6.278 9.109 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.552 -6.735 8.106 1.00 0.00 H new ATOM 0 HG SER A 9 -5.101 -4.291 8.452 1.00 0.00 H new ATOM 92 N LEU A 10 -3.935 -5.400 12.098 1.00 0.00 N ATOM 93 CA LEU A 10 -3.476 -4.466 13.121 1.00 0.00 C ATOM 94 C LEU A 10 -1.980 -4.629 13.375 1.00 0.00 C ATOM 95 O LEU A 10 -1.451 -5.740 13.339 1.00 0.00 O ATOM 96 CB LEU A 10 -4.252 -4.682 14.421 1.00 0.00 C ATOM 97 CG LEU A 10 -5.757 -4.421 14.355 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.487 -5.243 15.407 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.050 -2.939 14.536 1.00 0.00 C ATOM 0 H LEU A 10 -3.624 -6.362 12.235 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.657 -3.453 12.761 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.096 -5.710 14.747 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.825 -4.036 15.188 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.117 -4.724 13.372 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.557 -5.045 15.346 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.304 -6.303 15.232 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.124 -4.971 16.398 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.126 -2.772 14.486 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.676 -2.610 15.506 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.558 -2.372 13.746 1.00 0.00 H new ATOM 111 N CYS A 11 -1.305 -3.514 13.633 1.00 0.00 N ATOM 112 CA CYS A 11 0.129 -3.532 13.895 1.00 0.00 C ATOM 113 C CYS A 11 0.464 -4.502 15.024 1.00 0.00 C ATOM 114 O CYS A 11 -0.193 -4.533 16.065 1.00 0.00 O ATOM 115 CB CYS A 11 0.621 -2.128 14.252 1.00 0.00 C ATOM 116 SG CYS A 11 2.349 -1.802 13.774 1.00 0.00 S ATOM 0 H CYS A 11 -1.728 -2.587 13.666 1.00 0.00 H new ATOM 0 HA CYS A 11 0.634 -3.868 12.989 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.023 -1.395 13.767 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.519 -1.981 15.327 1.00 0.00 H new ATOM 0 HG CYS A 11 2.821 -0.826 14.491 1.00 0.00 H new ATOM 121 N PRO A 12 1.511 -5.314 14.816 1.00 0.00 N ATOM 122 CA PRO A 12 1.957 -6.300 15.805 1.00 0.00 C ATOM 123 C PRO A 12 2.583 -5.646 17.033 1.00 0.00 C ATOM 124 O PRO A 12 3.009 -6.332 17.962 1.00 0.00 O ATOM 125 CB PRO A 12 3.003 -7.118 15.043 1.00 0.00 C ATOM 126 CG PRO A 12 3.507 -6.198 13.986 1.00 0.00 C ATOM 127 CD PRO A 12 2.340 -5.332 13.599 1.00 0.00 C ATOM 0 HA PRO A 12 1.129 -6.895 16.190 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.808 -7.443 15.702 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.564 -8.016 14.609 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.335 -5.594 14.357 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.880 -6.757 13.128 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.660 -4.329 13.316 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.797 -5.745 12.749 1.00 0.00 H new ATOM 135 N GLN A 13 2.635 -4.318 17.029 1.00 0.00 N ATOM 136 CA GLN A 13 3.209 -3.574 18.143 1.00 0.00 C ATOM 137 C GLN A 13 2.260 -2.475 18.611 1.00 0.00 C ATOM 138 O GLN A 13 2.086 -2.260 19.811 1.00 0.00 O ATOM 139 CB GLN A 13 4.553 -2.964 17.739 1.00 0.00 C ATOM 140 CG GLN A 13 5.267 -2.255 18.878 1.00 0.00 C ATOM 141 CD GLN A 13 6.110 -3.198 19.714 1.00 0.00 C ATOM 142 OE1 GLN A 13 5.606 -4.178 20.263 1.00 0.00 O ATOM 143 NE2 GLN A 13 7.401 -2.905 19.816 1.00 0.00 N ATOM 0 H GLN A 13 2.287 -3.736 16.267 1.00 0.00 H new ATOM 0 HA GLN A 13 3.366 -4.269 18.968 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.198 -3.752 17.352 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.391 -2.256 16.926 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.903 -1.469 18.470 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.530 -1.769 19.517 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.776 -2.082 19.344 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.018 -3.503 20.366 1.00 0.00 H new ATOM 152 N HIS A 14 1.647 -1.783 17.656 1.00 0.00 N ATOM 153 CA HIS A 14 0.714 -0.707 17.971 1.00 0.00 C ATOM 154 C HIS A 14 -0.725 -1.212 17.952 1.00 0.00 C ATOM 155 O HIS A 14 -1.627 -0.567 18.487 1.00 0.00 O ATOM 156 CB HIS A 14 0.877 0.444 16.977 1.00 0.00 C ATOM 157 CG HIS A 14 2.257 1.024 16.952 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.165 0.763 15.948 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.882 1.858 17.816 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.290 1.410 16.196 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.144 2.083 17.323 1.00 0.00 N ATOM 0 H HIS A 14 1.779 -1.948 16.658 1.00 0.00 H new ATOM 0 HA HIS A 14 0.939 -0.346 18.974 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.623 0.089 15.978 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.166 1.231 17.226 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.466 2.270 18.724 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.178 1.392 15.582 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.853 2.674 17.757 1.00 0.00 H new ATOM 169 N HIS A 15 -0.933 -2.369 17.332 1.00 0.00 N ATOM 170 CA HIS A 15 -2.263 -2.961 17.243 1.00 0.00 C ATOM 171 C HIS A 15 -3.265 -1.963 16.670 1.00 0.00 C ATOM 172 O HIS A 15 -4.379 -1.830 17.174 1.00 0.00 O ATOM 173 CB HIS A 15 -2.727 -3.433 18.621 1.00 0.00 C ATOM 174 CG HIS A 15 -1.956 -4.607 19.143 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.668 -4.976 18.951 1.00 0.00 N flip ATOM 176 CD2 HIS A 15 -2.508 -5.563 19.969 1.00 0.00 C flip ATOM 177 CE1 HIS A 15 -0.468 -6.136 19.658 1.00 0.00 C flip ATOM 178 NE2 HIS A 15 -1.593 -6.469 20.263 1.00 0.00 N flip ATOM 0 H HIS A 15 -0.198 -2.915 16.884 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.208 -3.819 16.573 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.639 -2.608 19.327 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.783 -3.697 18.569 1.00 0.00 H new ATOM 0 HD1 HIS A 15 0.025 -4.484 18.387 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.529 -5.570 20.321 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.460 -6.687 19.711 1.00 0.00 H new ATOM 186 N GLU A 16 -2.858 -1.262 15.616 1.00 0.00 N ATOM 187 CA GLU A 16 -3.720 -0.275 14.977 1.00 0.00 C ATOM 188 C GLU A 16 -3.864 -0.563 13.485 1.00 0.00 C ATOM 189 O GLU A 16 -2.925 -1.024 12.838 1.00 0.00 O ATOM 190 CB GLU A 16 -3.161 1.134 15.184 1.00 0.00 C ATOM 191 CG GLU A 16 -3.580 1.768 16.500 1.00 0.00 C ATOM 192 CD GLU A 16 -5.082 1.943 16.610 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.773 0.951 16.925 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.567 3.071 16.382 1.00 0.00 O ATOM 0 H GLU A 16 -1.938 -1.359 15.187 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.705 -0.338 15.439 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.073 1.094 15.140 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.490 1.771 14.363 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.229 1.149 17.326 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.096 2.739 16.601 1.00 0.00 H new ATOM 201 N ALA A 17 -5.048 -0.287 12.947 1.00 0.00 N ATOM 202 CA ALA A 17 -5.315 -0.514 11.532 1.00 0.00 C ATOM 203 C ALA A 17 -4.078 -0.231 10.687 1.00 0.00 C ATOM 204 O ALA A 17 -3.520 0.867 10.733 1.00 0.00 O ATOM 205 CB ALA A 17 -6.481 0.348 11.070 1.00 0.00 C ATOM 0 H ALA A 17 -5.837 0.094 13.470 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.579 -1.563 11.402 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.669 0.168 10.012 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.371 0.094 11.645 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.239 1.400 11.222 1.00 0.00 H new ATOM 211 N LEU A 18 -3.653 -1.226 9.917 1.00 0.00 N ATOM 212 CA LEU A 18 -2.480 -1.084 9.061 1.00 0.00 C ATOM 213 C LEU A 18 -2.859 -0.476 7.714 1.00 0.00 C ATOM 214 O LEU A 18 -3.056 -1.191 6.732 1.00 0.00 O ATOM 215 CB LEU A 18 -1.811 -2.443 8.849 1.00 0.00 C ATOM 216 CG LEU A 18 -1.249 -3.117 10.102 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.741 -4.512 9.775 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.139 -2.272 10.710 1.00 0.00 C ATOM 0 H LEU A 18 -4.103 -2.140 9.867 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.778 -0.414 9.557 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.537 -3.116 8.393 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.999 -2.318 8.133 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.052 -3.207 10.834 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.345 -4.976 10.678 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.561 -5.116 9.386 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.048 -4.446 9.026 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.249 -2.767 11.600 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.665 -2.150 9.984 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.534 -1.293 10.982 1.00 0.00 H new ATOM 230 N SER A 19 -2.956 0.850 7.676 1.00 0.00 N ATOM 231 CA SER A 19 -3.313 1.554 6.450 1.00 0.00 C ATOM 232 C SER A 19 -2.067 2.083 5.745 1.00 0.00 C ATOM 233 O SER A 19 -2.080 3.172 5.169 1.00 0.00 O ATOM 234 CB SER A 19 -4.266 2.710 6.760 1.00 0.00 C ATOM 235 OG SER A 19 -5.567 2.232 7.059 1.00 0.00 O ATOM 0 H SER A 19 -2.793 1.457 8.479 1.00 0.00 H new ATOM 0 HA SER A 19 -3.813 0.848 5.787 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.883 3.285 7.603 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.311 3.387 5.907 1.00 0.00 H new ATOM 0 HG SER A 19 -6.157 2.990 7.255 1.00 0.00 H new ATOM 241 N LEU A 20 -0.992 1.304 5.795 1.00 0.00 N ATOM 242 CA LEU A 20 0.264 1.693 5.162 1.00 0.00 C ATOM 243 C LEU A 20 1.123 0.469 4.862 1.00 0.00 C ATOM 244 O LEU A 20 0.930 -0.597 5.447 1.00 0.00 O ATOM 245 CB LEU A 20 1.033 2.662 6.061 1.00 0.00 C ATOM 246 CG LEU A 20 0.496 4.093 6.118 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.353 4.948 7.039 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.442 4.699 4.723 1.00 0.00 C ATOM 0 H LEU A 20 -0.965 0.400 6.267 1.00 0.00 H new ATOM 0 HA LEU A 20 0.030 2.190 4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.042 2.258 7.073 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.068 2.697 5.722 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.517 4.065 6.519 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.956 5.963 7.067 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.341 4.525 8.044 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.377 4.969 6.667 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.057 5.717 4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.444 4.714 4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.214 4.100 4.091 1.00 0.00 H new ATOM 260 N PHE A 21 2.075 0.630 3.949 1.00 0.00 N ATOM 261 CA PHE A 21 2.966 -0.461 3.572 1.00 0.00 C ATOM 262 C PHE A 21 4.332 0.073 3.152 1.00 0.00 C ATOM 263 O PHE A 21 4.469 0.704 2.104 1.00 0.00 O ATOM 264 CB PHE A 21 2.353 -1.278 2.433 1.00 0.00 C ATOM 265 CG PHE A 21 3.296 -2.287 1.844 1.00 0.00 C ATOM 266 CD1 PHE A 21 4.131 -1.944 0.792 1.00 0.00 C ATOM 267 CD2 PHE A 21 3.350 -3.579 2.341 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.999 -2.871 0.247 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.217 -4.510 1.801 1.00 0.00 C ATOM 270 CZ PHE A 21 5.043 -4.155 0.753 1.00 0.00 C ATOM 0 H PHE A 21 2.249 1.506 3.456 1.00 0.00 H new ATOM 0 HA PHE A 21 3.099 -1.105 4.441 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.467 -1.794 2.803 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.022 -0.599 1.647 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.103 -0.941 0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.706 -3.862 3.161 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.642 -2.591 -0.574 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.248 -5.514 2.198 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.722 -4.880 0.330 1.00 0.00 H new ATOM 280 N CYS A 22 5.341 -0.185 3.977 1.00 0.00 N ATOM 281 CA CYS A 22 6.697 0.269 3.694 1.00 0.00 C ATOM 282 C CYS A 22 7.334 -0.574 2.593 1.00 0.00 C ATOM 283 O CYS A 22 7.700 -1.728 2.813 1.00 0.00 O ATOM 284 CB CYS A 22 7.554 0.205 4.960 1.00 0.00 C ATOM 285 SG CYS A 22 9.227 0.897 4.761 1.00 0.00 S ATOM 0 H CYS A 22 5.245 -0.707 4.848 1.00 0.00 H new ATOM 0 HA CYS A 22 6.643 1.302 3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.043 0.742 5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.638 -0.835 5.277 1.00 0.00 H new ATOM 0 HG CYS A 22 9.862 0.831 5.894 1.00 0.00 H new ATOM 290 N TYR A 23 7.463 0.012 1.408 1.00 0.00 N ATOM 291 CA TYR A 23 8.054 -0.685 0.271 1.00 0.00 C ATOM 292 C TYR A 23 9.386 -1.321 0.654 1.00 0.00 C ATOM 293 O TYR A 23 9.538 -2.541 0.610 1.00 0.00 O ATOM 294 CB TYR A 23 8.254 0.281 -0.898 1.00 0.00 C ATOM 295 CG TYR A 23 7.085 0.325 -1.856 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.863 -0.708 -2.758 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.203 1.398 -1.859 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.797 -0.672 -3.636 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.133 1.442 -2.731 1.00 0.00 C ATOM 300 CZ TYR A 23 4.935 0.404 -3.618 1.00 0.00 C ATOM 301 OH TYR A 23 3.871 0.444 -4.490 1.00 0.00 O ATOM 0 H TYR A 23 7.167 0.968 1.209 1.00 0.00 H new ATOM 0 HA TYR A 23 7.369 -1.476 -0.034 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.428 1.283 -0.505 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.151 -0.007 -1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.535 -1.553 -2.773 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.357 2.213 -1.167 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.640 -1.482 -4.333 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.456 2.283 -2.719 1.00 0.00 H new ATOM 0 HH TYR A 23 3.361 1.269 -4.347 1.00 0.00 H new ATOM 311 N GLU A 24 10.347 -0.484 1.031 1.00 0.00 N ATOM 312 CA GLU A 24 11.668 -0.964 1.423 1.00 0.00 C ATOM 313 C GLU A 24 11.555 -2.189 2.325 1.00 0.00 C ATOM 314 O GLU A 24 12.017 -3.276 1.976 1.00 0.00 O ATOM 315 CB GLU A 24 12.445 0.142 2.139 1.00 0.00 C ATOM 316 CG GLU A 24 12.905 1.258 1.217 1.00 0.00 C ATOM 317 CD GLU A 24 13.677 0.744 0.018 1.00 0.00 C ATOM 318 OE1 GLU A 24 14.799 0.230 0.211 1.00 0.00 O ATOM 319 OE2 GLU A 24 13.160 0.854 -1.113 1.00 0.00 O ATOM 0 H GLU A 24 10.236 0.529 1.073 1.00 0.00 H new ATOM 0 HA GLU A 24 12.207 -1.249 0.519 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.818 0.566 2.923 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.315 -0.295 2.628 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.037 1.820 0.872 1.00 0.00 H new ATOM 0 HG3 GLU A 24 13.532 1.952 1.777 1.00 0.00 H new ATOM 326 N ASP A 25 10.939 -2.006 3.488 1.00 0.00 N ATOM 327 CA ASP A 25 10.765 -3.095 4.441 1.00 0.00 C ATOM 328 C ASP A 25 9.891 -4.199 3.852 1.00 0.00 C ATOM 329 O ASP A 25 9.842 -5.310 4.378 1.00 0.00 O ATOM 330 CB ASP A 25 10.143 -2.573 5.737 1.00 0.00 C ATOM 331 CG ASP A 25 10.874 -1.362 6.283 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.043 -1.151 5.897 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.278 -0.625 7.096 1.00 0.00 O ATOM 0 H ASP A 25 10.552 -1.113 3.793 1.00 0.00 H new ATOM 0 HA ASP A 25 11.748 -3.512 4.661 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.100 -2.313 5.557 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.150 -3.366 6.485 1.00 0.00 H new ATOM 338 N GLN A 26 9.204 -3.882 2.759 1.00 0.00 N ATOM 339 CA GLN A 26 8.331 -4.847 2.101 1.00 0.00 C ATOM 340 C GLN A 26 7.351 -5.461 3.095 1.00 0.00 C ATOM 341 O GLN A 26 7.115 -6.669 3.081 1.00 0.00 O ATOM 342 CB GLN A 26 9.161 -5.947 1.437 1.00 0.00 C ATOM 343 CG GLN A 26 9.695 -5.564 0.067 1.00 0.00 C ATOM 344 CD GLN A 26 8.591 -5.324 -0.944 1.00 0.00 C ATOM 345 OE1 GLN A 26 7.791 -6.216 -1.230 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.541 -4.116 -1.491 1.00 0.00 N ATOM 0 H GLN A 26 9.235 -2.966 2.311 1.00 0.00 H new ATOM 0 HA GLN A 26 7.761 -4.321 1.336 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.999 -6.200 2.086 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.549 -6.844 1.341 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.302 -4.663 0.157 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.350 -6.355 -0.297 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.224 -3.407 -1.225 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.819 -3.897 -2.178 1.00 0.00 H new ATOM 355 N GLU A 27 6.784 -4.622 3.956 1.00 0.00 N ATOM 356 CA GLU A 27 5.831 -5.084 4.957 1.00 0.00 C ATOM 357 C GLU A 27 4.778 -4.017 5.240 1.00 0.00 C ATOM 358 O GLU A 27 4.972 -2.841 4.933 1.00 0.00 O ATOM 359 CB GLU A 27 6.557 -5.455 6.252 1.00 0.00 C ATOM 360 CG GLU A 27 6.985 -4.252 7.075 1.00 0.00 C ATOM 361 CD GLU A 27 7.950 -4.620 8.187 1.00 0.00 C ATOM 362 OE1 GLU A 27 7.912 -5.782 8.643 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.741 -3.747 8.599 1.00 0.00 O ATOM 0 H GLU A 27 6.968 -3.619 3.980 1.00 0.00 H new ATOM 0 HA GLU A 27 5.330 -5.968 4.563 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.905 -6.085 6.857 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.437 -6.049 6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.454 -3.517 6.421 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.103 -3.779 7.506 1.00 0.00 H new ATOM 370 N ALA A 28 3.661 -4.436 5.826 1.00 0.00 N ATOM 371 CA ALA A 28 2.578 -3.516 6.152 1.00 0.00 C ATOM 372 C ALA A 28 2.846 -2.795 7.468 1.00 0.00 C ATOM 373 O ALA A 28 3.343 -3.391 8.424 1.00 0.00 O ATOM 374 CB ALA A 28 1.254 -4.263 6.217 1.00 0.00 C ATOM 0 H ALA A 28 3.482 -5.406 6.085 1.00 0.00 H new ATOM 0 HA ALA A 28 2.522 -2.766 5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.454 -3.564 6.461 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.050 -4.726 5.252 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.309 -5.035 6.985 1.00 0.00 H new ATOM 380 N VAL A 29 2.515 -1.509 7.512 1.00 0.00 N ATOM 381 CA VAL A 29 2.720 -0.706 8.711 1.00 0.00 C ATOM 382 C VAL A 29 1.502 0.161 9.008 1.00 0.00 C ATOM 383 O VAL A 29 0.587 0.266 8.190 1.00 0.00 O ATOM 384 CB VAL A 29 3.960 0.198 8.577 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.220 -0.642 8.429 1.00 0.00 C ATOM 386 CG2 VAL A 29 3.800 1.148 7.399 1.00 0.00 C ATOM 0 H VAL A 29 2.103 -1.000 6.730 1.00 0.00 H new ATOM 0 HA VAL A 29 2.875 -1.403 9.535 1.00 0.00 H new ATOM 0 HB VAL A 29 4.055 0.794 9.485 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.086 0.014 8.336 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.339 -1.277 9.307 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.139 -1.265 7.538 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.685 1.780 7.318 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.680 0.572 6.481 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.921 1.773 7.553 1.00 0.00 H new ATOM 396 N CYS A 30 1.496 0.781 10.183 1.00 0.00 N ATOM 397 CA CYS A 30 0.390 1.640 10.589 1.00 0.00 C ATOM 398 C CYS A 30 0.778 3.113 10.483 1.00 0.00 C ATOM 399 O CYS A 30 1.911 3.444 10.132 1.00 0.00 O ATOM 400 CB CYS A 30 -0.036 1.316 12.022 1.00 0.00 C ATOM 401 SG CYS A 30 1.129 1.899 13.294 1.00 0.00 S ATOM 0 H CYS A 30 2.245 0.705 10.871 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.448 1.453 9.917 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.013 1.761 12.208 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.153 0.237 12.119 1.00 0.00 H new ATOM 0 HG CYS A 30 2.322 1.460 13.023 1.00 0.00 H new ATOM 406 N LEU A 31 -0.170 3.992 10.789 1.00 0.00 N ATOM 407 CA LEU A 31 0.071 5.429 10.729 1.00 0.00 C ATOM 408 C LEU A 31 1.256 5.819 11.607 1.00 0.00 C ATOM 409 O LEU A 31 2.289 6.269 11.109 1.00 0.00 O ATOM 410 CB LEU A 31 -1.178 6.195 11.169 1.00 0.00 C ATOM 411 CG LEU A 31 -2.508 5.685 10.613 1.00 0.00 C ATOM 412 CD1 LEU A 31 -3.661 6.532 11.127 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.484 5.681 9.091 1.00 0.00 C ATOM 0 H LEU A 31 -1.113 3.735 11.081 1.00 0.00 H new ATOM 0 HA LEU A 31 0.305 5.690 9.697 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.229 6.172 12.258 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.061 7.239 10.877 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.655 4.661 10.957 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.599 6.154 10.721 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.691 6.483 12.216 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.520 7.566 10.814 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.439 5.315 8.713 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.314 6.694 8.727 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.682 5.031 8.741 1.00 0.00 H new ATOM 425 N ILE A 32 1.101 5.642 12.914 1.00 0.00 N ATOM 426 CA ILE A 32 2.159 5.972 13.861 1.00 0.00 C ATOM 427 C ILE A 32 3.518 5.501 13.353 1.00 0.00 C ATOM 428 O ILE A 32 4.511 6.223 13.442 1.00 0.00 O ATOM 429 CB ILE A 32 1.894 5.346 15.243 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.608 5.913 15.846 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.075 5.592 16.171 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.623 5.096 15.521 1.00 0.00 C ATOM 0 H ILE A 32 0.252 5.272 13.342 1.00 0.00 H new ATOM 0 HA ILE A 32 2.167 7.058 13.959 1.00 0.00 H new ATOM 0 HB ILE A 32 1.771 4.270 15.121 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.719 5.972 16.929 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.465 6.931 15.484 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.873 5.144 17.144 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.972 5.144 15.744 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.227 6.665 16.290 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.497 5.557 15.981 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.759 5.058 14.440 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.501 4.084 15.907 1.00 0.00 H new ATOM 444 N CYS A 33 3.554 4.285 12.818 1.00 0.00 N ATOM 445 CA CYS A 33 4.789 3.716 12.294 1.00 0.00 C ATOM 446 C CYS A 33 5.395 4.622 11.226 1.00 0.00 C ATOM 447 O CYS A 33 6.553 5.027 11.325 1.00 0.00 O ATOM 448 CB CYS A 33 4.528 2.326 11.711 1.00 0.00 C ATOM 449 SG CYS A 33 4.591 0.981 12.938 1.00 0.00 S ATOM 0 H CYS A 33 2.741 3.675 12.736 1.00 0.00 H new ATOM 0 HA CYS A 33 5.498 3.630 13.117 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.548 2.322 11.234 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.263 2.127 10.931 1.00 0.00 H new ATOM 0 HG CYS A 33 4.356 -0.154 12.350 1.00 0.00 H new ATOM 454 N ALA A 34 4.604 4.936 10.206 1.00 0.00 N ATOM 455 CA ALA A 34 5.060 5.795 9.121 1.00 0.00 C ATOM 456 C ALA A 34 6.001 6.879 9.638 1.00 0.00 C ATOM 457 O ALA A 34 7.121 7.026 9.148 1.00 0.00 O ATOM 458 CB ALA A 34 3.871 6.421 8.407 1.00 0.00 C ATOM 0 H ALA A 34 3.643 4.608 10.108 1.00 0.00 H new ATOM 0 HA ALA A 34 5.612 5.180 8.411 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.227 7.060 7.599 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.238 5.635 7.996 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.295 7.017 9.114 1.00 0.00 H new ATOM 464 N ILE A 35 5.538 7.634 10.628 1.00 0.00 N ATOM 465 CA ILE A 35 6.338 8.704 11.210 1.00 0.00 C ATOM 466 C ILE A 35 7.818 8.335 11.230 1.00 0.00 C ATOM 467 O ILE A 35 8.665 9.098 10.765 1.00 0.00 O ATOM 468 CB ILE A 35 5.883 9.031 12.645 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.438 9.534 12.642 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.808 10.064 13.272 1.00 0.00 C ATOM 471 CD1 ILE A 35 3.776 9.479 14.001 1.00 0.00 C ATOM 0 H ILE A 35 4.613 7.525 11.044 1.00 0.00 H new ATOM 0 HA ILE A 35 6.193 9.583 10.582 1.00 0.00 H new ATOM 0 HB ILE A 35 5.930 8.120 13.242 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.420 10.562 12.280 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.856 8.938 11.939 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.473 10.284 14.286 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.824 9.671 13.303 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.790 10.977 12.677 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.754 9.851 13.923 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.761 8.449 14.357 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.335 10.098 14.703 1.00 0.00 H new ATOM 483 N SER A 36 8.121 7.159 11.771 1.00 0.00 N ATOM 484 CA SER A 36 9.499 6.689 11.853 1.00 0.00 C ATOM 485 C SER A 36 10.088 6.486 10.460 1.00 0.00 C ATOM 486 O SER A 36 11.044 7.159 10.074 1.00 0.00 O ATOM 487 CB SER A 36 9.567 5.381 12.644 1.00 0.00 C ATOM 488 OG SER A 36 10.903 4.919 12.751 1.00 0.00 O ATOM 0 H SER A 36 7.432 6.515 12.159 1.00 0.00 H new ATOM 0 HA SER A 36 10.086 7.449 12.369 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.150 5.532 13.640 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.955 4.624 12.154 1.00 0.00 H new ATOM 0 HG SER A 36 10.920 4.083 13.262 1.00 0.00 H new ATOM 494 N HIS A 37 9.511 5.552 9.711 1.00 0.00 N ATOM 495 CA HIS A 37 9.977 5.259 8.360 1.00 0.00 C ATOM 496 C HIS A 37 10.293 6.546 7.604 1.00 0.00 C ATOM 497 O HIS A 37 11.422 6.758 7.160 1.00 0.00 O ATOM 498 CB HIS A 37 8.926 4.451 7.599 1.00 0.00 C ATOM 499 CG HIS A 37 8.531 3.182 8.289 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.214 1.995 8.131 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.517 2.920 9.147 1.00 0.00 C ATOM 502 CE1 HIS A 37 8.636 1.056 8.859 1.00 0.00 C ATOM 503 NE2 HIS A 37 7.604 1.592 9.486 1.00 0.00 N ATOM 0 H HIS A 37 8.720 4.985 10.016 1.00 0.00 H new ATOM 0 HA HIS A 37 10.891 4.670 8.437 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.039 5.068 7.455 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.311 4.211 6.608 1.00 0.00 H new ATOM 0 HD1 HIS A 37 10.037 1.862 7.544 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.778 3.624 9.499 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.953 0.026 8.929 1.00 0.00 H new ATOM 511 N THR A 38 9.287 7.404 7.459 1.00 0.00 N ATOM 512 CA THR A 38 9.457 8.668 6.755 1.00 0.00 C ATOM 513 C THR A 38 10.776 9.334 7.129 1.00 0.00 C ATOM 514 O THR A 38 11.487 9.854 6.268 1.00 0.00 O ATOM 515 CB THR A 38 8.301 9.640 7.059 1.00 0.00 C ATOM 516 OG1 THR A 38 8.147 9.791 8.474 1.00 0.00 O ATOM 517 CG2 THR A 38 6.999 9.138 6.453 1.00 0.00 C ATOM 0 H THR A 38 8.346 7.246 7.820 1.00 0.00 H new ATOM 0 HA THR A 38 9.459 8.438 5.690 1.00 0.00 H new ATOM 0 HB THR A 38 8.542 10.606 6.615 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.663 9.097 8.935 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.197 9.840 6.681 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.110 9.052 5.372 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.756 8.161 6.872 1.00 0.00 H new ATOM 525 N HIS A 39 11.099 9.314 8.418 1.00 0.00 N ATOM 526 CA HIS A 39 12.335 9.914 8.906 1.00 0.00 C ATOM 527 C HIS A 39 13.551 9.150 8.392 1.00 0.00 C ATOM 528 O HIS A 39 14.531 9.749 7.949 1.00 0.00 O ATOM 529 CB HIS A 39 12.345 9.941 10.435 1.00 0.00 C ATOM 530 CG HIS A 39 13.681 10.283 11.019 1.00 0.00 C ATOM 531 ND1 HIS A 39 14.154 9.730 12.191 1.00 0.00 N ATOM 532 CD2 HIS A 39 14.648 11.126 10.586 1.00 0.00 C ATOM 533 CE1 HIS A 39 15.353 10.219 12.454 1.00 0.00 C ATOM 534 NE2 HIS A 39 15.676 11.069 11.495 1.00 0.00 N ATOM 0 H HIS A 39 10.522 8.889 9.143 1.00 0.00 H new ATOM 0 HA HIS A 39 12.385 10.936 8.531 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.609 10.667 10.782 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.033 8.966 10.810 1.00 0.00 H new ATOM 0 HD2 HIS A 39 14.617 11.731 9.692 1.00 0.00 H new ATOM 0 HE1 HIS A 39 15.965 9.967 13.307 1.00 0.00 H new ATOM 0 HE2 HIS A 39 16.547 11.597 11.439 1.00 0.00 H new ATOM 542 N ARG A 40 13.480 7.824 8.453 1.00 0.00 N ATOM 543 CA ARG A 40 14.576 6.978 7.995 1.00 0.00 C ATOM 544 C ARG A 40 14.534 6.808 6.479 1.00 0.00 C ATOM 545 O ARG A 40 14.756 5.714 5.962 1.00 0.00 O ATOM 546 CB ARG A 40 14.510 5.609 8.675 1.00 0.00 C ATOM 547 CG ARG A 40 14.929 5.634 10.136 1.00 0.00 C ATOM 548 CD ARG A 40 13.864 6.278 11.010 1.00 0.00 C ATOM 549 NE ARG A 40 13.910 5.783 12.383 1.00 0.00 N ATOM 550 CZ ARG A 40 14.884 6.075 13.238 1.00 0.00 C ATOM 551 NH1 ARG A 40 15.887 6.856 12.863 1.00 0.00 N ATOM 552 NH2 ARG A 40 14.855 5.586 14.471 1.00 0.00 N ATOM 0 H ARG A 40 12.675 7.312 8.815 1.00 0.00 H new ATOM 0 HA ARG A 40 15.514 7.464 8.263 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.492 5.226 8.604 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.151 4.913 8.134 1.00 0.00 H new ATOM 0 HG2 ARG A 40 15.117 4.617 10.479 1.00 0.00 H new ATOM 0 HG3 ARG A 40 15.865 6.183 10.238 1.00 0.00 H new ATOM 0 HD2 ARG A 40 14.000 7.359 11.010 1.00 0.00 H new ATOM 0 HD3 ARG A 40 12.879 6.081 10.586 1.00 0.00 H new ATOM 0 HE ARG A 40 13.152 5.180 12.703 1.00 0.00 H new ATOM 0 HH11 ARG A 40 15.912 7.234 11.916 1.00 0.00 H new ATOM 0 HH12 ARG A 40 16.634 7.079 13.521 1.00 0.00 H new ATOM 0 HH21 ARG A 40 14.084 4.985 14.763 1.00 0.00 H new ATOM 0 HH22 ARG A 40 15.603 5.811 15.127 1.00 0.00 H new ATOM 566 N ALA A 41 14.247 7.897 5.774 1.00 0.00 N ATOM 567 CA ALA A 41 14.178 7.868 4.319 1.00 0.00 C ATOM 568 C ALA A 41 13.561 6.564 3.824 1.00 0.00 C ATOM 569 O ALA A 41 14.065 5.942 2.889 1.00 0.00 O ATOM 570 CB ALA A 41 15.563 8.059 3.720 1.00 0.00 C ATOM 0 H ALA A 41 14.059 8.810 6.187 1.00 0.00 H new ATOM 0 HA ALA A 41 13.538 8.689 3.995 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.495 8.035 2.632 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.967 9.020 4.037 1.00 0.00 H new ATOM 0 HB3 ALA A 41 16.220 7.259 4.060 1.00 0.00 H new ATOM 576 N HIS A 42 12.466 6.155 4.458 1.00 0.00 N ATOM 577 CA HIS A 42 11.780 4.924 4.082 1.00 0.00 C ATOM 578 C HIS A 42 10.524 5.228 3.271 1.00 0.00 C ATOM 579 O HIS A 42 9.789 6.168 3.574 1.00 0.00 O ATOM 580 CB HIS A 42 11.414 4.118 5.329 1.00 0.00 C ATOM 581 CG HIS A 42 12.477 3.150 5.750 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.230 2.073 6.574 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.797 3.101 5.454 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.353 1.404 6.769 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.319 2.007 6.099 1.00 0.00 N ATOM 0 H HIS A 42 12.035 6.658 5.234 1.00 0.00 H new ATOM 0 HA HIS A 42 12.456 4.334 3.463 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.215 4.806 6.151 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.490 3.571 5.140 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.339 3.794 4.827 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.462 0.516 7.373 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.294 1.708 6.066 1.00 0.00 H new ATOM 593 N THR A 43 10.283 4.426 2.238 1.00 0.00 N ATOM 594 CA THR A 43 9.118 4.611 1.383 1.00 0.00 C ATOM 595 C THR A 43 7.903 3.880 1.944 1.00 0.00 C ATOM 596 O THR A 43 7.954 2.678 2.202 1.00 0.00 O ATOM 597 CB THR A 43 9.387 4.111 -0.049 1.00 0.00 C ATOM 598 OG1 THR A 43 10.695 4.513 -0.470 1.00 0.00 O ATOM 599 CG2 THR A 43 8.347 4.655 -1.017 1.00 0.00 C ATOM 0 H THR A 43 10.880 3.642 1.974 1.00 0.00 H new ATOM 0 HA THR A 43 8.914 5.681 1.354 1.00 0.00 H new ATOM 0 HB THR A 43 9.324 3.023 -0.048 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.859 4.190 -1.381 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.558 4.288 -2.022 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.355 4.323 -0.710 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.382 5.744 -1.014 1.00 0.00 H new ATOM 607 N VAL A 44 6.811 4.615 2.131 1.00 0.00 N ATOM 608 CA VAL A 44 5.582 4.036 2.660 1.00 0.00 C ATOM 609 C VAL A 44 4.357 4.610 1.957 1.00 0.00 C ATOM 610 O VAL A 44 4.315 5.795 1.628 1.00 0.00 O ATOM 611 CB VAL A 44 5.453 4.281 4.175 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.116 3.768 4.688 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.606 3.626 4.921 1.00 0.00 C ATOM 0 H VAL A 44 6.753 5.612 1.924 1.00 0.00 H new ATOM 0 HA VAL A 44 5.633 2.963 2.476 1.00 0.00 H new ATOM 0 HB VAL A 44 5.496 5.355 4.356 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.044 3.950 5.760 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.306 4.288 4.176 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.039 2.698 4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.499 3.809 5.990 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.597 2.552 4.734 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.550 4.047 4.574 1.00 0.00 H new ATOM 623 N VAL A 45 3.360 3.761 1.730 1.00 0.00 N ATOM 624 CA VAL A 45 2.132 4.184 1.068 1.00 0.00 C ATOM 625 C VAL A 45 0.929 3.405 1.590 1.00 0.00 C ATOM 626 O VAL A 45 1.038 2.251 2.004 1.00 0.00 O ATOM 627 CB VAL A 45 2.226 3.999 -0.459 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.449 4.716 -1.009 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.257 2.521 -0.815 1.00 0.00 C ATOM 0 H VAL A 45 3.379 2.776 1.995 1.00 0.00 H new ATOM 0 HA VAL A 45 2.000 5.243 1.292 1.00 0.00 H new ATOM 0 HB VAL A 45 1.341 4.440 -0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.499 4.574 -2.089 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.378 5.780 -0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.348 4.308 -0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.323 2.409 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.123 2.052 -0.348 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.347 2.041 -0.456 1.00 0.00 H new ATOM 639 N PRO A 46 -0.247 4.050 1.570 1.00 0.00 N ATOM 640 CA PRO A 46 -1.494 3.437 2.037 1.00 0.00 C ATOM 641 C PRO A 46 -1.976 2.326 1.110 1.00 0.00 C ATOM 642 O PRO A 46 -1.852 2.424 -0.111 1.00 0.00 O ATOM 643 CB PRO A 46 -2.485 4.603 2.035 1.00 0.00 C ATOM 644 CG PRO A 46 -1.947 5.556 1.024 1.00 0.00 C ATOM 645 CD PRO A 46 -0.450 5.427 1.090 1.00 0.00 C ATOM 0 HA PRO A 46 -1.375 2.963 3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.488 4.269 1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.553 5.067 3.019 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.316 5.317 0.027 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.261 6.576 1.243 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.010 5.584 0.115 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.013 6.158 1.770 1.00 0.00 H new ATOM 653 N LEU A 47 -2.526 1.269 1.698 1.00 0.00 N ATOM 654 CA LEU A 47 -3.027 0.138 0.924 1.00 0.00 C ATOM 655 C LEU A 47 -4.468 0.376 0.484 1.00 0.00 C ATOM 656 O LEU A 47 -4.745 0.545 -0.704 1.00 0.00 O ATOM 657 CB LEU A 47 -2.940 -1.148 1.748 1.00 0.00 C ATOM 658 CG LEU A 47 -1.550 -1.773 1.871 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.824 -1.224 3.089 1.00 0.00 C ATOM 660 CD2 LEU A 47 -1.653 -3.289 1.948 1.00 0.00 C ATOM 0 H LEU A 47 -2.636 1.171 2.707 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.406 0.035 0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.313 -0.939 2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.610 -1.885 1.306 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.975 -1.512 0.983 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.163 -1.680 3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.718 -0.143 2.993 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.396 -1.454 3.988 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.655 -3.718 2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.246 -3.570 2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.133 -3.667 1.045 1.00 0.00 H new