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 11 CYS SG : rot -156:sc= -0.272 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0.845 K(o=-0.02,f=-6.3!) USER MOD Set 1.3: A 30 CYS SG : rot -125:sc= -0.828 USER MOD Set 1.4: A 33 CYS SG : rot 119:sc= 0.235 USER MOD Set 2.1: A 22 CYS SG : rot -140:sc= -0.816 USER MOD Set 2.2: A 38 THR OG1 : rot 96:sc= 1.2 USER MOD Set 2.3: A 39 HIS :FLIP no HD1:sc= -0.072 F(o=-2.7,f=-0.37) USER MOD Set 2.4: A 42 HIS : no HD1:sc= -0.676 K(o=-0.37,f=-2.8!) USER MOD Single : A 9 SER OG : rot 33:sc= 0.0295 USER MOD Single : A 13 GLN : amide:sc= -0.0176 K(o=-0.018,f=-0.69) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) 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 :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 36 SER OG : rot 84:sc= 1.12 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.0061) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -3.964 -7.026 -3.707 1.00 0.00 N ATOM 82 CA SER A 9 -2.590 -6.925 -3.229 1.00 0.00 C ATOM 83 C SER A 9 -2.391 -5.652 -2.412 1.00 0.00 C ATOM 84 O SER A 9 -2.871 -4.581 -2.783 1.00 0.00 O ATOM 85 CB SER A 9 -1.614 -6.947 -4.407 1.00 0.00 C ATOM 86 OG SER A 9 -1.698 -8.171 -5.116 1.00 0.00 O ATOM 0 HA SER A 9 -2.391 -7.783 -2.587 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.832 -6.118 -5.080 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.597 -6.803 -4.043 1.00 0.00 H new ATOM 0 HG SER A 9 -2.618 -8.507 -5.081 1.00 0.00 H new ATOM 92 N LEU A 10 -1.679 -5.777 -1.298 1.00 0.00 N ATOM 93 CA LEU A 10 -1.414 -4.637 -0.426 1.00 0.00 C ATOM 94 C LEU A 10 0.071 -4.537 -0.096 1.00 0.00 C ATOM 95 O LEU A 10 0.758 -5.550 0.040 1.00 0.00 O ATOM 96 CB LEU A 10 -2.228 -4.756 0.863 1.00 0.00 C ATOM 97 CG LEU A 10 -3.726 -5.013 0.690 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.392 -5.219 2.042 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.381 -3.863 -0.060 1.00 0.00 C ATOM 0 H LEU A 10 -1.274 -6.656 -0.977 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.711 -3.731 -0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.808 -5.565 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.101 -3.837 1.435 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.854 -5.923 0.103 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.457 -5.400 1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.942 -6.076 2.542 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.255 -4.328 2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.446 -4.063 -0.174 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.243 -2.938 0.500 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.923 -3.763 -1.044 1.00 0.00 H new ATOM 111 N CYS A 11 0.562 -3.309 0.034 1.00 0.00 N ATOM 112 CA CYS A 11 1.966 -3.075 0.351 1.00 0.00 C ATOM 113 C CYS A 11 2.374 -3.839 1.607 1.00 0.00 C ATOM 114 O CYS A 11 1.678 -3.832 2.622 1.00 0.00 O ATOM 115 CB CYS A 11 2.225 -1.580 0.543 1.00 0.00 C ATOM 116 SG CYS A 11 3.960 -1.087 0.292 1.00 0.00 S ATOM 0 H CYS A 11 0.008 -2.460 -0.075 1.00 0.00 H new ATOM 0 HA CYS A 11 2.567 -3.436 -0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.596 -1.021 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.920 -1.296 1.550 1.00 0.00 H new ATOM 0 HG CYS A 11 4.196 0.016 0.938 1.00 0.00 H new ATOM 121 N PRO A 12 3.532 -4.514 1.539 1.00 0.00 N ATOM 122 CA PRO A 12 4.060 -5.295 2.661 1.00 0.00 C ATOM 123 C PRO A 12 4.530 -4.411 3.812 1.00 0.00 C ATOM 124 O PRO A 12 5.042 -4.905 4.816 1.00 0.00 O ATOM 125 CB PRO A 12 5.243 -6.045 2.045 1.00 0.00 C ATOM 126 CG PRO A 12 5.668 -5.203 0.892 1.00 0.00 C ATOM 127 CD PRO A 12 4.413 -4.567 0.361 1.00 0.00 C ATOM 0 HA PRO A 12 3.303 -5.948 3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.052 -6.167 2.765 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.952 -7.044 1.720 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.387 -4.446 1.205 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.154 -5.807 0.126 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.606 -3.573 -0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.973 -5.157 -0.443 1.00 0.00 H new ATOM 135 N GLN A 13 4.354 -3.103 3.657 1.00 0.00 N ATOM 136 CA GLN A 13 4.761 -2.151 4.684 1.00 0.00 C ATOM 137 C GLN A 13 3.619 -1.200 5.028 1.00 0.00 C ATOM 138 O GLN A 13 3.450 -0.808 6.183 1.00 0.00 O ATOM 139 CB GLN A 13 5.980 -1.354 4.216 1.00 0.00 C ATOM 140 CG GLN A 13 7.202 -2.217 3.943 1.00 0.00 C ATOM 141 CD GLN A 13 8.480 -1.406 3.851 1.00 0.00 C ATOM 142 OE1 GLN A 13 8.700 -0.482 4.634 1.00 0.00 O ATOM 143 NE2 GLN A 13 9.330 -1.749 2.891 1.00 0.00 N ATOM 0 H GLN A 13 3.933 -2.678 2.831 1.00 0.00 H new ATOM 0 HA GLN A 13 5.025 -2.713 5.580 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.721 -0.808 3.309 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.231 -0.612 4.974 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.303 -2.959 4.736 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.055 -2.764 3.012 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.107 -2.522 2.264 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.207 -1.240 2.780 1.00 0.00 H new ATOM 152 N HIS A 14 2.837 -0.832 4.018 1.00 0.00 N ATOM 153 CA HIS A 14 1.711 0.074 4.214 1.00 0.00 C ATOM 154 C HIS A 14 0.386 -0.665 4.055 1.00 0.00 C ATOM 155 O HIS A 14 -0.686 -0.063 4.131 1.00 0.00 O ATOM 156 CB HIS A 14 1.783 1.235 3.221 1.00 0.00 C ATOM 157 CG HIS A 14 3.128 1.891 3.164 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.035 1.662 2.150 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.719 2.774 4.002 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.125 2.375 2.368 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.959 3.060 3.485 1.00 0.00 N ATOM 0 H HIS A 14 2.962 -1.147 3.056 1.00 0.00 H new ATOM 0 HA HIS A 14 1.768 0.470 5.228 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.524 0.869 2.227 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.035 1.981 3.491 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.295 3.179 4.909 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.003 2.395 1.740 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.641 3.698 3.897 1.00 0.00 H new ATOM 169 N HIS A 15 0.466 -1.973 3.833 1.00 0.00 N ATOM 170 CA HIS A 15 -0.727 -2.795 3.663 1.00 0.00 C ATOM 171 C HIS A 15 -1.813 -2.028 2.914 1.00 0.00 C ATOM 172 O HIS A 15 -3.002 -2.205 3.173 1.00 0.00 O ATOM 173 CB HIS A 15 -1.256 -3.252 5.023 1.00 0.00 C ATOM 174 CG HIS A 15 -0.679 -4.555 5.483 1.00 0.00 C ATOM 175 ND1 HIS A 15 -1.395 -5.733 5.493 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.554 -4.861 5.950 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.627 -6.708 5.947 1.00 0.00 C ATOM 178 NE2 HIS A 15 0.561 -6.205 6.231 1.00 0.00 N ATOM 0 H HIS A 15 1.345 -2.487 3.767 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.453 -3.671 3.075 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.037 -2.485 5.765 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.341 -3.343 4.970 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.379 -4.176 6.078 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.921 -7.740 6.066 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.354 -6.730 6.599 1.00 0.00 H new ATOM 186 N GLU A 16 -1.393 -1.174 1.985 1.00 0.00 N ATOM 187 CA GLU A 16 -2.330 -0.379 1.200 1.00 0.00 C ATOM 188 C GLU A 16 -2.497 -0.961 -0.201 1.00 0.00 C ATOM 189 O GLU A 16 -1.568 -1.547 -0.756 1.00 0.00 O ATOM 190 CB GLU A 16 -1.852 1.071 1.108 1.00 0.00 C ATOM 191 CG GLU A 16 -2.298 1.934 2.276 1.00 0.00 C ATOM 192 CD GLU A 16 -2.487 3.388 1.888 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.331 3.708 0.691 1.00 0.00 O ATOM 194 OE2 GLU A 16 -2.792 4.205 2.782 1.00 0.00 O ATOM 0 H GLU A 16 -0.411 -1.015 1.758 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.297 -0.404 1.703 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.763 1.083 1.053 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.223 1.509 0.181 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.234 1.544 2.675 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.559 1.868 3.075 1.00 0.00 H new ATOM 201 N ALA A 17 -3.688 -0.795 -0.767 1.00 0.00 N ATOM 202 CA ALA A 17 -3.977 -1.302 -2.102 1.00 0.00 C ATOM 203 C ALA A 17 -2.857 -0.952 -3.076 1.00 0.00 C ATOM 204 O ALA A 17 -2.517 0.218 -3.253 1.00 0.00 O ATOM 205 CB ALA A 17 -5.304 -0.750 -2.601 1.00 0.00 C ATOM 0 H ALA A 17 -4.468 -0.313 -0.321 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.047 -2.388 -2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.507 -1.137 -3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.102 -1.055 -1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.255 0.338 -2.637 1.00 0.00 H new ATOM 211 N LEU A 18 -2.287 -1.973 -3.706 1.00 0.00 N ATOM 212 CA LEU A 18 -1.204 -1.774 -4.663 1.00 0.00 C ATOM 213 C LEU A 18 -1.753 -1.555 -6.069 1.00 0.00 C ATOM 214 O LEU A 18 -2.321 -2.464 -6.673 1.00 0.00 O ATOM 215 CB LEU A 18 -0.260 -2.978 -4.653 1.00 0.00 C ATOM 216 CG LEU A 18 0.380 -3.318 -3.307 1.00 0.00 C ATOM 217 CD1 LEU A 18 1.327 -4.499 -3.449 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.113 -2.109 -2.744 1.00 0.00 C ATOM 0 H LEU A 18 -2.557 -2.947 -3.571 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.650 -0.883 -4.367 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.813 -3.851 -5.000 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.536 -2.796 -5.375 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.411 -3.595 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.773 -4.726 -2.481 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.774 -5.368 -3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.114 -4.251 -4.162 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.562 -2.370 -1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.894 -1.801 -3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.408 -1.289 -2.603 1.00 0.00 H new ATOM 230 N SER A 19 -1.577 -0.343 -6.585 1.00 0.00 N ATOM 231 CA SER A 19 -2.055 -0.004 -7.920 1.00 0.00 C ATOM 232 C SER A 19 -0.914 0.511 -8.792 1.00 0.00 C ATOM 233 O SER A 19 -0.912 0.320 -10.009 1.00 0.00 O ATOM 234 CB SER A 19 -3.162 1.049 -7.836 1.00 0.00 C ATOM 235 OG SER A 19 -3.823 1.196 -9.080 1.00 0.00 O ATOM 0 H SER A 19 -1.107 0.421 -6.099 1.00 0.00 H new ATOM 0 HA SER A 19 -2.457 -0.909 -8.375 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.882 0.763 -7.070 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.736 2.005 -7.532 1.00 0.00 H new ATOM 0 HG SER A 19 -4.526 1.873 -8.999 1.00 0.00 H new ATOM 241 N LEU A 20 0.055 1.164 -8.162 1.00 0.00 N ATOM 242 CA LEU A 20 1.204 1.707 -8.879 1.00 0.00 C ATOM 243 C LEU A 20 2.324 0.676 -8.972 1.00 0.00 C ATOM 244 O LEU A 20 2.313 -0.334 -8.268 1.00 0.00 O ATOM 245 CB LEU A 20 1.714 2.970 -8.183 1.00 0.00 C ATOM 246 CG LEU A 20 0.788 4.186 -8.236 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.287 5.278 -7.302 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.677 4.710 -9.660 1.00 0.00 C ATOM 0 H LEU A 20 0.069 1.331 -7.156 1.00 0.00 H new ATOM 0 HA LEU A 20 0.884 1.961 -9.890 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.908 2.731 -7.137 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.669 3.246 -8.629 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.204 3.878 -7.905 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.616 6.135 -7.353 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.314 4.899 -6.280 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.289 5.584 -7.602 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.014 5.575 -9.679 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.664 5.001 -10.018 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.273 3.929 -10.304 1.00 0.00 H new ATOM 260 N PHE A 21 3.292 0.939 -9.844 1.00 0.00 N ATOM 261 CA PHE A 21 4.421 0.035 -10.029 1.00 0.00 C ATOM 262 C PHE A 21 5.680 0.808 -10.412 1.00 0.00 C ATOM 263 O PHE A 21 5.651 1.666 -11.295 1.00 0.00 O ATOM 264 CB PHE A 21 4.100 -1.004 -11.105 1.00 0.00 C ATOM 265 CG PHE A 21 5.306 -1.754 -11.594 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.188 -1.166 -12.486 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.557 -3.046 -11.161 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.298 -1.854 -12.938 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.666 -3.739 -11.610 1.00 0.00 C ATOM 270 CZ PHE A 21 7.538 -3.142 -12.499 1.00 0.00 C ATOM 0 H PHE A 21 3.317 1.771 -10.434 1.00 0.00 H new ATOM 0 HA PHE A 21 4.603 -0.476 -9.084 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.376 -1.716 -10.707 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.625 -0.505 -11.950 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.006 -0.159 -12.832 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.879 -3.517 -10.465 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.978 -1.385 -13.634 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.850 -4.746 -11.266 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.406 -3.681 -12.850 1.00 0.00 H new ATOM 280 N CYS A 22 6.784 0.498 -9.742 1.00 0.00 N ATOM 281 CA CYS A 22 8.054 1.163 -10.010 1.00 0.00 C ATOM 282 C CYS A 22 8.921 0.323 -10.944 1.00 0.00 C ATOM 283 O CYS A 22 8.925 -0.905 -10.867 1.00 0.00 O ATOM 284 CB CYS A 22 8.802 1.426 -8.702 1.00 0.00 C ATOM 285 SG CYS A 22 9.922 2.861 -8.761 1.00 0.00 S ATOM 0 H CYS A 22 6.825 -0.210 -9.009 1.00 0.00 H new ATOM 0 HA CYS A 22 7.842 2.115 -10.497 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.075 1.579 -7.905 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.379 0.539 -8.441 1.00 0.00 H new ATOM 0 HG CYS A 22 11.018 2.582 -8.120 1.00 0.00 H new ATOM 290 N TYR A 23 9.653 0.995 -11.825 1.00 0.00 N ATOM 291 CA TYR A 23 10.522 0.312 -12.776 1.00 0.00 C ATOM 292 C TYR A 23 11.860 -0.042 -12.134 1.00 0.00 C ATOM 293 O TYR A 23 12.225 -1.214 -12.043 1.00 0.00 O ATOM 294 CB TYR A 23 10.752 1.188 -14.009 1.00 0.00 C ATOM 295 CG TYR A 23 9.734 0.970 -15.105 1.00 0.00 C ATOM 296 CD1 TYR A 23 8.373 0.952 -14.823 1.00 0.00 C ATOM 297 CD2 TYR A 23 10.131 0.780 -16.423 1.00 0.00 C ATOM 298 CE1 TYR A 23 7.439 0.752 -15.821 1.00 0.00 C ATOM 299 CE2 TYR A 23 9.204 0.581 -17.427 1.00 0.00 C ATOM 300 CZ TYR A 23 7.859 0.568 -17.121 1.00 0.00 C ATOM 301 OH TYR A 23 6.933 0.368 -18.119 1.00 0.00 O ATOM 0 H TYR A 23 9.662 2.012 -11.901 1.00 0.00 H new ATOM 0 HA TYR A 23 10.030 -0.611 -13.081 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.732 2.236 -13.709 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.748 0.989 -14.405 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.040 1.097 -13.806 1.00 0.00 H new ATOM 0 HD2 TYR A 23 11.183 0.788 -16.666 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.385 0.740 -15.584 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.530 0.436 -18.446 1.00 0.00 H new ATOM 0 HH TYR A 23 7.395 0.256 -18.976 1.00 0.00 H new ATOM 311 N GLU A 24 12.585 0.979 -11.689 1.00 0.00 N ATOM 312 CA GLU A 24 13.882 0.776 -11.055 1.00 0.00 C ATOM 313 C GLU A 24 13.864 -0.462 -10.163 1.00 0.00 C ATOM 314 O GLU A 24 14.661 -1.382 -10.343 1.00 0.00 O ATOM 315 CB GLU A 24 14.271 2.006 -10.232 1.00 0.00 C ATOM 316 CG GLU A 24 14.928 3.104 -11.052 1.00 0.00 C ATOM 317 CD GLU A 24 14.053 3.582 -12.194 1.00 0.00 C ATOM 318 OE1 GLU A 24 13.884 2.820 -13.170 1.00 0.00 O ATOM 319 OE2 GLU A 24 13.538 4.717 -12.114 1.00 0.00 O ATOM 0 H GLU A 24 12.296 1.955 -11.756 1.00 0.00 H new ATOM 0 HA GLU A 24 14.622 0.625 -11.841 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.379 2.408 -9.751 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.952 1.701 -9.437 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.163 3.947 -10.402 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.873 2.737 -11.452 1.00 0.00 H new ATOM 326 N ASP A 25 12.948 -0.476 -9.200 1.00 0.00 N ATOM 327 CA ASP A 25 12.825 -1.600 -8.279 1.00 0.00 C ATOM 328 C ASP A 25 12.272 -2.829 -8.993 1.00 0.00 C ATOM 329 O ASP A 25 12.649 -3.959 -8.685 1.00 0.00 O ATOM 330 CB ASP A 25 11.919 -1.226 -7.104 1.00 0.00 C ATOM 331 CG ASP A 25 12.317 0.088 -6.462 1.00 0.00 C ATOM 332 OD1 ASP A 25 11.904 1.149 -6.976 1.00 0.00 O ATOM 333 OD2 ASP A 25 13.040 0.056 -5.444 1.00 0.00 O ATOM 0 H ASP A 25 12.280 0.278 -9.037 1.00 0.00 H new ATOM 0 HA ASP A 25 13.819 -1.839 -7.900 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.888 -1.160 -7.451 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.954 -2.018 -6.356 1.00 0.00 H new ATOM 338 N GLN A 26 11.375 -2.599 -9.947 1.00 0.00 N ATOM 339 CA GLN A 26 10.769 -3.689 -10.703 1.00 0.00 C ATOM 340 C GLN A 26 9.788 -4.473 -9.837 1.00 0.00 C ATOM 341 O GLN A 26 9.686 -5.694 -9.949 1.00 0.00 O ATOM 342 CB GLN A 26 11.850 -4.625 -11.245 1.00 0.00 C ATOM 343 CG GLN A 26 11.469 -5.304 -12.551 1.00 0.00 C ATOM 344 CD GLN A 26 11.889 -4.504 -13.768 1.00 0.00 C ATOM 345 OE1 GLN A 26 11.192 -3.403 -14.023 1.00 0.00 O flip ATOM 346 NE2 GLN A 26 12.830 -4.871 -14.472 1.00 0.00 N flip ATOM 0 H GLN A 26 11.052 -1.669 -10.214 1.00 0.00 H new ATOM 0 HA GLN A 26 10.221 -3.256 -11.540 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.768 -4.057 -11.395 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.066 -5.389 -10.498 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.931 -6.290 -12.592 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.390 -5.457 -12.576 1.00 0.00 H new ATOM 0 HE21 GLN A 26 13.339 -5.724 -14.239 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.101 -4.322 -15.288 1.00 0.00 H new ATOM 355 N GLU A 27 9.069 -3.762 -8.974 1.00 0.00 N ATOM 356 CA GLU A 27 8.097 -4.393 -8.089 1.00 0.00 C ATOM 357 C GLU A 27 6.914 -3.464 -7.830 1.00 0.00 C ATOM 358 O GLU A 27 7.044 -2.242 -7.897 1.00 0.00 O ATOM 359 CB GLU A 27 8.757 -4.777 -6.763 1.00 0.00 C ATOM 360 CG GLU A 27 9.209 -3.583 -5.939 1.00 0.00 C ATOM 361 CD GLU A 27 9.815 -3.988 -4.609 1.00 0.00 C ATOM 362 OE1 GLU A 27 10.332 -5.122 -4.514 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.773 -3.173 -3.664 1.00 0.00 O ATOM 0 H GLU A 27 9.141 -2.750 -8.869 1.00 0.00 H new ATOM 0 HA GLU A 27 7.729 -5.295 -8.579 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.055 -5.368 -6.175 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.618 -5.414 -6.966 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.941 -3.010 -6.508 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.358 -2.926 -5.761 1.00 0.00 H new ATOM 370 N ALA A 28 5.760 -4.054 -7.535 1.00 0.00 N ATOM 371 CA ALA A 28 4.554 -3.281 -7.265 1.00 0.00 C ATOM 372 C ALA A 28 4.731 -2.400 -6.034 1.00 0.00 C ATOM 373 O ALA A 28 5.492 -2.731 -5.125 1.00 0.00 O ATOM 374 CB ALA A 28 3.362 -4.209 -7.085 1.00 0.00 C ATOM 0 H ALA A 28 5.635 -5.065 -7.477 1.00 0.00 H new ATOM 0 HA ALA A 28 4.369 -2.632 -8.121 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.468 -3.618 -6.884 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.215 -4.792 -7.994 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.548 -4.882 -6.248 1.00 0.00 H new ATOM 380 N VAL A 29 4.025 -1.274 -6.011 1.00 0.00 N ATOM 381 CA VAL A 29 4.104 -0.344 -4.891 1.00 0.00 C ATOM 382 C VAL A 29 2.755 0.318 -4.630 1.00 0.00 C ATOM 383 O VAL A 29 1.809 0.149 -5.400 1.00 0.00 O ATOM 384 CB VAL A 29 5.160 0.748 -5.142 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.543 0.132 -5.283 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.801 1.563 -6.375 1.00 0.00 C ATOM 0 H VAL A 29 3.392 -0.984 -6.756 1.00 0.00 H new ATOM 0 HA VAL A 29 4.395 -0.926 -4.016 1.00 0.00 H new ATOM 0 HB VAL A 29 5.174 1.419 -4.283 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.276 0.919 -5.460 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.798 -0.402 -4.368 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.548 -0.563 -6.122 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.558 2.330 -6.537 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.757 0.907 -7.244 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.830 2.037 -6.228 1.00 0.00 H new ATOM 396 N CYS A 30 2.674 1.073 -3.540 1.00 0.00 N ATOM 397 CA CYS A 30 1.442 1.762 -3.176 1.00 0.00 C ATOM 398 C CYS A 30 1.590 3.271 -3.352 1.00 0.00 C ATOM 399 O CYS A 30 2.692 3.776 -3.570 1.00 0.00 O ATOM 400 CB CYS A 30 1.062 1.441 -1.729 1.00 0.00 C ATOM 401 SG CYS A 30 2.106 2.267 -0.485 1.00 0.00 S ATOM 0 H CYS A 30 3.448 1.223 -2.893 1.00 0.00 H new ATOM 0 HA CYS A 30 0.650 1.413 -3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.024 1.729 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.121 0.363 -1.580 1.00 0.00 H new ATOM 0 HG CYS A 30 2.608 1.378 0.319 1.00 0.00 H new ATOM 406 N LEU A 31 0.474 3.984 -3.256 1.00 0.00 N ATOM 407 CA LEU A 31 0.478 5.435 -3.404 1.00 0.00 C ATOM 408 C LEU A 31 1.475 6.078 -2.445 1.00 0.00 C ATOM 409 O LEU A 31 2.167 7.032 -2.801 1.00 0.00 O ATOM 410 CB LEU A 31 -0.923 5.997 -3.153 1.00 0.00 C ATOM 411 CG LEU A 31 -1.372 6.054 -1.693 1.00 0.00 C ATOM 412 CD1 LEU A 31 -0.962 7.374 -1.059 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.877 5.855 -1.589 1.00 0.00 C ATOM 0 H LEU A 31 -0.446 3.581 -3.076 1.00 0.00 H new ATOM 0 HA LEU A 31 0.780 5.670 -4.425 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.967 7.005 -3.565 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.640 5.393 -3.709 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.881 5.246 -1.151 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.290 7.396 -0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.123 7.476 -1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.424 8.198 -1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.178 5.899 -0.542 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.387 6.640 -2.147 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.145 4.883 -2.003 1.00 0.00 H new ATOM 425 N ILE A 32 1.544 5.547 -1.229 1.00 0.00 N ATOM 426 CA ILE A 32 2.459 6.067 -0.220 1.00 0.00 C ATOM 427 C ILE A 32 3.911 5.864 -0.638 1.00 0.00 C ATOM 428 O ILE A 32 4.774 6.695 -0.352 1.00 0.00 O ATOM 429 CB ILE A 32 2.231 5.394 1.147 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.767 5.531 1.569 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.150 6.002 2.196 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.429 4.768 2.831 1.00 0.00 C ATOM 0 H ILE A 32 0.978 4.757 -0.919 1.00 0.00 H new ATOM 0 HA ILE A 32 2.255 7.134 -0.129 1.00 0.00 H new ATOM 0 HB ILE A 32 2.466 4.333 1.058 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.538 6.586 1.719 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.129 5.178 0.759 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.977 5.516 3.156 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.188 5.857 1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.944 7.068 2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.625 4.910 3.071 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.627 3.707 2.679 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.041 5.136 3.654 1.00 0.00 H new ATOM 444 N CYS A 33 4.175 4.754 -1.319 1.00 0.00 N ATOM 445 CA CYS A 33 5.523 4.440 -1.779 1.00 0.00 C ATOM 446 C CYS A 33 5.949 5.387 -2.898 1.00 0.00 C ATOM 447 O CYS A 33 7.096 5.831 -2.945 1.00 0.00 O ATOM 448 CB CYS A 33 5.594 2.992 -2.267 1.00 0.00 C ATOM 449 SG CYS A 33 5.929 1.779 -0.950 1.00 0.00 S ATOM 0 H CYS A 33 3.473 4.056 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 33 6.206 4.567 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.651 2.736 -2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.373 2.913 -3.025 1.00 0.00 H new ATOM 0 HG CYS A 33 4.937 0.943 -0.867 1.00 0.00 H new ATOM 454 N ALA A 34 5.018 5.690 -3.796 1.00 0.00 N ATOM 455 CA ALA A 34 5.296 6.585 -4.913 1.00 0.00 C ATOM 456 C ALA A 34 5.661 7.981 -4.419 1.00 0.00 C ATOM 457 O ALA A 34 6.637 8.576 -4.878 1.00 0.00 O ATOM 458 CB ALA A 34 4.098 6.650 -5.848 1.00 0.00 C ATOM 0 H ALA A 34 4.064 5.329 -3.772 1.00 0.00 H new ATOM 0 HA ALA A 34 6.150 6.187 -5.462 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.320 7.322 -6.677 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.884 5.654 -6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.230 7.021 -5.302 1.00 0.00 H new ATOM 464 N ILE A 35 4.872 8.498 -3.484 1.00 0.00 N ATOM 465 CA ILE A 35 5.113 9.824 -2.929 1.00 0.00 C ATOM 466 C ILE A 35 6.279 9.805 -1.946 1.00 0.00 C ATOM 467 O ILE A 35 6.902 10.834 -1.686 1.00 0.00 O ATOM 468 CB ILE A 35 3.864 10.372 -2.215 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.509 9.491 -1.015 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.693 10.453 -3.183 1.00 0.00 C ATOM 471 CD1 ILE A 35 2.555 10.150 -0.043 1.00 0.00 C ATOM 0 H ILE A 35 4.060 8.019 -3.095 1.00 0.00 H new ATOM 0 HA ILE A 35 5.357 10.476 -3.767 1.00 0.00 H new ATOM 0 HB ILE A 35 4.082 11.377 -1.854 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.065 8.563 -1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.425 9.223 -0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.818 10.842 -2.663 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.949 11.116 -4.009 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.472 9.459 -3.571 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.348 9.468 0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.005 11.064 0.345 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.624 10.393 -0.555 1.00 0.00 H new ATOM 483 N SER A 36 6.570 8.627 -1.404 1.00 0.00 N ATOM 484 CA SER A 36 7.660 8.473 -0.448 1.00 0.00 C ATOM 485 C SER A 36 9.006 8.751 -1.110 1.00 0.00 C ATOM 486 O SER A 36 9.136 8.682 -2.333 1.00 0.00 O ATOM 487 CB SER A 36 7.652 7.063 0.145 1.00 0.00 C ATOM 488 OG SER A 36 6.841 7.003 1.306 1.00 0.00 O ATOM 0 H SER A 36 6.066 7.765 -1.611 1.00 0.00 H new ATOM 0 HA SER A 36 7.512 9.197 0.353 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.283 6.355 -0.597 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.670 6.763 0.393 1.00 0.00 H new ATOM 0 HG SER A 36 5.906 6.866 1.045 1.00 0.00 H new ATOM 494 N HIS A 37 10.007 9.064 -0.294 1.00 0.00 N ATOM 495 CA HIS A 37 11.345 9.351 -0.799 1.00 0.00 C ATOM 496 C HIS A 37 11.903 8.158 -1.568 1.00 0.00 C ATOM 497 O HIS A 37 12.432 8.308 -2.670 1.00 0.00 O ATOM 498 CB HIS A 37 12.282 9.713 0.354 1.00 0.00 C ATOM 499 CG HIS A 37 13.694 9.963 -0.077 1.00 0.00 C ATOM 500 ND1 HIS A 37 14.777 9.318 0.481 1.00 0.00 N ATOM 501 CD2 HIS A 37 14.198 10.792 -1.021 1.00 0.00 C ATOM 502 CE1 HIS A 37 15.886 9.741 -0.099 1.00 0.00 C ATOM 503 NE2 HIS A 37 15.562 10.636 -1.015 1.00 0.00 N ATOM 0 H HIS A 37 9.917 9.125 0.720 1.00 0.00 H new ATOM 0 HA HIS A 37 11.275 10.199 -1.480 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.901 10.603 0.855 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.272 8.906 1.086 1.00 0.00 H new ATOM 0 HD2 HIS A 37 13.632 11.453 -1.660 1.00 0.00 H new ATOM 0 HE1 HIS A 37 16.887 9.411 0.136 1.00 0.00 H new ATOM 0 HE2 HIS A 37 16.218 11.131 -1.619 1.00 0.00 H new ATOM 511 N THR A 38 11.783 6.972 -0.980 1.00 0.00 N ATOM 512 CA THR A 38 12.277 5.753 -1.609 1.00 0.00 C ATOM 513 C THR A 38 12.128 5.818 -3.125 1.00 0.00 C ATOM 514 O THR A 38 13.031 5.425 -3.864 1.00 0.00 O ATOM 515 CB THR A 38 11.534 4.510 -1.085 1.00 0.00 C ATOM 516 OG1 THR A 38 10.133 4.785 -0.976 1.00 0.00 O ATOM 517 CG2 THR A 38 12.079 4.086 0.271 1.00 0.00 C ATOM 0 H THR A 38 11.348 6.830 -0.069 1.00 0.00 H new ATOM 0 HA THR A 38 13.333 5.671 -1.353 1.00 0.00 H new ATOM 0 HB THR A 38 11.690 3.696 -1.793 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.674 4.467 -1.781 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.539 3.206 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 38 13.139 3.849 0.179 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.950 4.899 0.985 1.00 0.00 H new ATOM 525 N HIS A 39 10.984 6.316 -3.582 1.00 0.00 N ATOM 526 CA HIS A 39 10.719 6.434 -5.012 1.00 0.00 C ATOM 527 C HIS A 39 10.195 7.825 -5.355 1.00 0.00 C ATOM 528 O HIS A 39 9.048 7.981 -5.776 1.00 0.00 O ATOM 529 CB HIS A 39 9.710 5.373 -5.453 1.00 0.00 C ATOM 530 CG HIS A 39 9.858 4.069 -4.732 1.00 0.00 C ATOM 531 ND1 HIS A 39 9.369 3.657 -3.539 1.00 0.00 N flip ATOM 532 CD2 HIS A 39 10.584 3.009 -5.233 1.00 0.00 C flip ATOM 533 CE1 HIS A 39 9.803 2.369 -3.344 1.00 0.00 C flip ATOM 534 NE2 HIS A 39 10.534 2.001 -4.381 1.00 0.00 N flip ATOM 0 H HIS A 39 10.226 6.644 -2.984 1.00 0.00 H new ATOM 0 HA HIS A 39 11.657 6.277 -5.545 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.701 5.754 -5.294 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.820 5.201 -6.524 1.00 0.00 H new ATOM 0 HD2 HIS A 39 11.111 3.004 -6.175 1.00 0.00 H new ATOM 0 HE1 HIS A 39 9.582 1.756 -2.483 1.00 0.00 H new ATOM 0 HE2 HIS A 39 10.983 1.093 -4.503 1.00 0.00 H new ATOM 542 N ARG A 40 11.041 8.833 -5.171 1.00 0.00 N ATOM 543 CA ARG A 40 10.663 10.211 -5.459 1.00 0.00 C ATOM 544 C ARG A 40 10.885 10.539 -6.932 1.00 0.00 C ATOM 545 O ARG A 40 9.974 10.996 -7.621 1.00 0.00 O ATOM 546 CB ARG A 40 11.464 11.176 -4.584 1.00 0.00 C ATOM 547 CG ARG A 40 11.060 12.631 -4.754 1.00 0.00 C ATOM 548 CD ARG A 40 9.680 12.898 -4.175 1.00 0.00 C ATOM 549 NE ARG A 40 9.204 14.242 -4.491 1.00 0.00 N ATOM 550 CZ ARG A 40 7.933 14.614 -4.392 1.00 0.00 C ATOM 551 NH1 ARG A 40 7.015 13.748 -3.987 1.00 0.00 N ATOM 552 NH2 ARG A 40 7.578 15.856 -4.698 1.00 0.00 N ATOM 0 H ARG A 40 11.993 8.721 -4.824 1.00 0.00 H new ATOM 0 HA ARG A 40 9.602 10.324 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.340 10.893 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.523 11.072 -4.819 1.00 0.00 H new ATOM 0 HG2 ARG A 40 11.792 13.273 -4.263 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.068 12.890 -5.813 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.975 12.163 -4.564 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.710 12.769 -3.093 1.00 0.00 H new ATOM 0 HE ARG A 40 9.885 14.933 -4.805 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.284 12.793 -3.750 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.040 14.037 -3.912 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.282 16.525 -5.009 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.602 16.141 -4.622 1.00 0.00 H new ATOM 566 N ALA A 41 12.104 10.304 -7.408 1.00 0.00 N ATOM 567 CA ALA A 41 12.445 10.573 -8.799 1.00 0.00 C ATOM 568 C ALA A 41 12.575 9.278 -9.594 1.00 0.00 C ATOM 569 O ALA A 41 13.511 9.107 -10.375 1.00 0.00 O ATOM 570 CB ALA A 41 13.736 11.375 -8.880 1.00 0.00 C ATOM 0 H ALA A 41 12.871 9.928 -6.851 1.00 0.00 H new ATOM 0 HA ALA A 41 11.637 11.158 -9.238 1.00 0.00 H new ATOM 0 HB1 ALA A 41 13.979 11.569 -9.925 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.610 12.322 -8.355 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.545 10.809 -8.418 1.00 0.00 H new ATOM 576 N HIS A 42 11.629 8.366 -9.388 1.00 0.00 N ATOM 577 CA HIS A 42 11.638 7.085 -10.085 1.00 0.00 C ATOM 578 C HIS A 42 10.547 7.039 -11.151 1.00 0.00 C ATOM 579 O HIS A 42 9.687 7.918 -11.213 1.00 0.00 O ATOM 580 CB HIS A 42 11.446 5.938 -9.092 1.00 0.00 C ATOM 581 CG HIS A 42 12.728 5.432 -8.507 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.775 4.501 -7.490 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.015 5.730 -8.802 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.036 4.250 -7.184 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.808 4.983 -7.966 1.00 0.00 N ATOM 0 H HIS A 42 10.847 8.491 -8.745 1.00 0.00 H new ATOM 0 HA HIS A 42 12.605 6.973 -10.575 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.795 6.273 -8.285 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.935 5.116 -9.593 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.355 6.426 -9.555 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.377 3.563 -6.424 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.828 4.993 -7.951 1.00 0.00 H new ATOM 593 N THR A 43 10.588 6.008 -11.989 1.00 0.00 N ATOM 594 CA THR A 43 9.605 5.848 -13.053 1.00 0.00 C ATOM 595 C THR A 43 8.456 4.950 -12.610 1.00 0.00 C ATOM 596 O THR A 43 8.498 3.734 -12.794 1.00 0.00 O ATOM 597 CB THR A 43 10.243 5.256 -14.324 1.00 0.00 C ATOM 598 OG1 THR A 43 11.335 6.078 -14.752 1.00 0.00 O ATOM 599 CG2 THR A 43 9.218 5.143 -15.442 1.00 0.00 C ATOM 0 H THR A 43 11.292 5.271 -11.951 1.00 0.00 H new ATOM 0 HA THR A 43 9.220 6.842 -13.278 1.00 0.00 H new ATOM 0 HB THR A 43 10.611 4.257 -14.088 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.736 5.694 -15.559 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.692 4.723 -16.329 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.403 4.493 -15.124 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.824 6.132 -15.676 1.00 0.00 H new ATOM 607 N VAL A 44 7.428 5.557 -12.024 1.00 0.00 N ATOM 608 CA VAL A 44 6.266 4.812 -11.556 1.00 0.00 C ATOM 609 C VAL A 44 5.124 4.885 -12.563 1.00 0.00 C ATOM 610 O VAL A 44 4.840 5.945 -13.121 1.00 0.00 O ATOM 611 CB VAL A 44 5.771 5.340 -10.196 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.583 4.526 -9.707 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.898 5.319 -9.175 1.00 0.00 C ATOM 0 H VAL A 44 7.377 6.563 -11.862 1.00 0.00 H new ATOM 0 HA VAL A 44 6.580 3.775 -11.442 1.00 0.00 H new ATOM 0 HB VAL A 44 5.445 6.372 -10.323 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.247 4.914 -8.745 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.771 4.597 -10.430 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.878 3.483 -9.595 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.531 5.695 -8.220 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.256 4.297 -9.049 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.716 5.950 -9.523 1.00 0.00 H new ATOM 623 N VAL A 45 4.470 3.750 -12.792 1.00 0.00 N ATOM 624 CA VAL A 45 3.357 3.685 -13.731 1.00 0.00 C ATOM 625 C VAL A 45 2.169 2.946 -13.125 1.00 0.00 C ATOM 626 O VAL A 45 2.323 1.979 -12.379 1.00 0.00 O ATOM 627 CB VAL A 45 3.768 2.987 -15.041 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.051 3.592 -15.589 1.00 0.00 C ATOM 629 CG2 VAL A 45 3.926 1.490 -14.819 1.00 0.00 C ATOM 0 H VAL A 45 4.692 2.863 -12.340 1.00 0.00 H new ATOM 0 HA VAL A 45 3.068 4.713 -13.951 1.00 0.00 H new ATOM 0 HB VAL A 45 2.980 3.141 -15.778 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.326 3.086 -16.515 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.897 4.653 -15.787 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.851 3.471 -14.859 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.217 1.012 -15.755 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.695 1.313 -14.067 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.980 1.071 -14.476 1.00 0.00 H new ATOM 639 N PRO A 46 0.954 3.410 -13.452 1.00 0.00 N ATOM 640 CA PRO A 46 -0.285 2.808 -12.952 1.00 0.00 C ATOM 641 C PRO A 46 -0.543 1.429 -13.552 1.00 0.00 C ATOM 642 O PRO A 46 -0.701 1.289 -14.765 1.00 0.00 O ATOM 643 CB PRO A 46 -1.366 3.795 -13.398 1.00 0.00 C ATOM 644 CG PRO A 46 -0.785 4.481 -14.586 1.00 0.00 C ATOM 645 CD PRO A 46 0.696 4.560 -14.336 1.00 0.00 C ATOM 0 HA PRO A 46 -0.253 2.648 -11.874 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.292 3.280 -13.652 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.604 4.506 -12.607 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.997 3.926 -15.500 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.213 5.476 -14.710 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.264 4.490 -15.263 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.974 5.501 -13.862 1.00 0.00 H new ATOM 653 N LEU A 47 -0.583 0.415 -12.695 1.00 0.00 N ATOM 654 CA LEU A 47 -0.823 -0.953 -13.141 1.00 0.00 C ATOM 655 C LEU A 47 -2.238 -1.109 -13.687 1.00 0.00 C ATOM 656 O LEU A 47 -3.177 -0.482 -13.195 1.00 0.00 O ATOM 657 CB LEU A 47 -0.598 -1.933 -11.988 1.00 0.00 C ATOM 658 CG LEU A 47 0.854 -2.147 -11.562 1.00 0.00 C ATOM 659 CD1 LEU A 47 0.922 -2.656 -10.130 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.550 -3.117 -12.507 1.00 0.00 C ATOM 0 H LEU A 47 -0.452 0.514 -11.688 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.119 -1.176 -13.942 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.161 -1.581 -11.124 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.019 -2.898 -12.271 1.00 0.00 H new ATOM 0 HG LEU A 47 1.371 -1.188 -11.610 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.964 -2.802 -9.845 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.462 -1.927 -9.463 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.389 -3.604 -10.055 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.583 -3.257 -12.188 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.032 -4.076 -12.491 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.534 -2.713 -13.519 1.00 0.00 H new