USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 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 36 SER OG : rot 180:sc= 0.0178 USER MOD Set 1.2: A 38 THR OG1 : rot 85:sc= 0.0229 USER MOD Set 2.1: A 11 CYS SG : rot -154:sc= -0.478 USER MOD Set 2.2: A 14 HIS : no HD1:sc= -0.0966 K(o=-2.6,f=-4.8!) USER MOD Set 2.3: A 22 CYS SG : rot -151:sc= 0.829 USER MOD Set 2.4: A 30 CYS SG : rot -46:sc= -0.353 USER MOD Set 2.5: A 33 CYS SG : rot 180:sc= -0.442 USER MOD Set 2.6: A 39 HIS : no HE2:sc= -1.02 X(o=-2.6,f=-2.2) USER MOD Set 2.7: A 42 HIS : no HD1:sc= -1.05 K(o=-2.6,f=-1.9) USER MOD Single : A 9 SER OG : rot -24:sc= -0.0352 USER MOD Single : A 13 GLN : amide:sc= -0.523 X(o=-0.52,f=-0.52) USER MOD Single : A 15 HIS : no HD1:sc= -0.0353 K(o=-0.035,f=-0.54) 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= -1.7! X(o=-1.7!,f=-1.3) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -4.694 -6.638 -2.906 1.00 0.00 N ATOM 82 CA SER A 9 -3.260 -6.389 -2.809 1.00 0.00 C ATOM 83 C SER A 9 -2.970 -5.252 -1.834 1.00 0.00 C ATOM 84 O SER A 9 -3.601 -4.195 -1.889 1.00 0.00 O ATOM 85 CB SER A 9 -2.685 -6.054 -4.187 1.00 0.00 C ATOM 86 OG SER A 9 -3.415 -5.008 -4.803 1.00 0.00 O ATOM 0 HA SER A 9 -2.784 -7.295 -2.435 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.639 -5.762 -4.087 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.710 -6.941 -4.820 1.00 0.00 H new ATOM 0 HG SER A 9 -4.322 -4.980 -4.433 1.00 0.00 H new ATOM 92 N LEU A 10 -2.012 -5.476 -0.942 1.00 0.00 N ATOM 93 CA LEU A 10 -1.637 -4.471 0.047 1.00 0.00 C ATOM 94 C LEU A 10 -0.134 -4.497 0.306 1.00 0.00 C ATOM 95 O LEU A 10 0.453 -5.559 0.517 1.00 0.00 O ATOM 96 CB LEU A 10 -2.395 -4.706 1.354 1.00 0.00 C ATOM 97 CG LEU A 10 -3.919 -4.613 1.272 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.555 -5.117 2.559 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.351 -3.182 0.987 1.00 0.00 C ATOM 0 H LEU A 10 -1.480 -6.345 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.902 -3.491 -0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.131 -5.694 1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.046 -3.981 2.089 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.259 -5.245 0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.640 -5.043 2.482 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.273 -6.157 2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.209 -4.512 3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.439 -3.134 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.999 -2.530 1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.925 -2.855 0.038 1.00 0.00 H new ATOM 111 N CYS A 11 0.484 -3.320 0.290 1.00 0.00 N ATOM 112 CA CYS A 11 1.918 -3.206 0.525 1.00 0.00 C ATOM 113 C CYS A 11 2.307 -3.860 1.848 1.00 0.00 C ATOM 114 O CYS A 11 1.678 -3.644 2.884 1.00 0.00 O ATOM 115 CB CYS A 11 2.340 -1.736 0.527 1.00 0.00 C ATOM 116 SG CYS A 11 4.093 -1.464 0.112 1.00 0.00 S ATOM 0 H CYS A 11 0.013 -2.432 0.117 1.00 0.00 H new ATOM 0 HA CYS A 11 2.435 -3.725 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.720 -1.190 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.141 -1.314 1.512 1.00 0.00 H new ATOM 0 HG CYS A 11 4.498 -0.350 0.646 1.00 0.00 H new ATOM 121 N PRO A 12 3.368 -4.679 1.813 1.00 0.00 N ATOM 122 CA PRO A 12 3.865 -5.381 3.001 1.00 0.00 C ATOM 123 C PRO A 12 4.506 -4.433 4.008 1.00 0.00 C ATOM 124 O PRO A 12 4.992 -4.862 5.054 1.00 0.00 O ATOM 125 CB PRO A 12 4.911 -6.344 2.432 1.00 0.00 C ATOM 126 CG PRO A 12 5.364 -5.705 1.164 1.00 0.00 C ATOM 127 CD PRO A 12 4.165 -4.983 0.613 1.00 0.00 C ATOM 0 HA PRO A 12 3.062 -5.876 3.548 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.741 -6.481 3.125 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.483 -7.330 2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.186 -5.013 1.348 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.728 -6.452 0.459 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.452 -4.076 0.081 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.611 -5.604 -0.091 1.00 0.00 H new ATOM 135 N GLN A 13 4.503 -3.144 3.686 1.00 0.00 N ATOM 136 CA GLN A 13 5.085 -2.136 4.564 1.00 0.00 C ATOM 137 C GLN A 13 4.051 -1.080 4.942 1.00 0.00 C ATOM 138 O GLN A 13 4.008 -0.619 6.083 1.00 0.00 O ATOM 139 CB GLN A 13 6.285 -1.471 3.888 1.00 0.00 C ATOM 140 CG GLN A 13 7.578 -2.259 4.031 1.00 0.00 C ATOM 141 CD GLN A 13 7.765 -2.823 5.426 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.835 -4.039 5.611 1.00 0.00 O ATOM 143 NE2 GLN A 13 7.847 -1.942 6.416 1.00 0.00 N ATOM 0 H GLN A 13 4.104 -2.773 2.824 1.00 0.00 H new ATOM 0 HA GLN A 13 5.419 -2.634 5.474 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.066 -1.337 2.829 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.426 -0.477 4.313 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.583 -3.076 3.309 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.422 -1.613 3.788 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.784 -0.944 6.217 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.973 -2.264 7.376 1.00 0.00 H new ATOM 152 N HIS A 14 3.219 -0.702 3.977 1.00 0.00 N ATOM 153 CA HIS A 14 2.184 0.300 4.208 1.00 0.00 C ATOM 154 C HIS A 14 0.806 -0.350 4.282 1.00 0.00 C ATOM 155 O HIS A 14 -0.114 0.188 4.900 1.00 0.00 O ATOM 156 CB HIS A 14 2.206 1.352 3.100 1.00 0.00 C ATOM 157 CG HIS A 14 3.572 1.897 2.817 1.00 0.00 C ATOM 158 ND1 HIS A 14 4.360 1.450 1.777 1.00 0.00 N ATOM 159 CD2 HIS A 14 4.290 2.857 3.445 1.00 0.00 C ATOM 160 CE1 HIS A 14 5.504 2.112 1.779 1.00 0.00 C ATOM 161 NE2 HIS A 14 5.486 2.972 2.781 1.00 0.00 N ATOM 0 H HIS A 14 3.241 -1.074 3.028 1.00 0.00 H new ATOM 0 HA HIS A 14 2.389 0.785 5.162 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.802 0.914 2.187 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.546 2.174 3.378 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.980 3.427 4.308 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.316 1.973 1.080 1.00 0.00 H new ATOM 0 HE2 HIS A 14 6.238 3.617 3.022 1.00 0.00 H new ATOM 169 N HIS A 15 0.669 -1.510 3.646 1.00 0.00 N ATOM 170 CA HIS A 15 -0.598 -2.233 3.640 1.00 0.00 C ATOM 171 C HIS A 15 -1.670 -1.444 2.895 1.00 0.00 C ATOM 172 O HIS A 15 -2.856 -1.544 3.208 1.00 0.00 O ATOM 173 CB HIS A 15 -1.056 -2.514 5.071 1.00 0.00 C ATOM 174 CG HIS A 15 -0.004 -3.157 5.921 1.00 0.00 C ATOM 175 ND1 HIS A 15 0.881 -2.437 6.696 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.301 -4.461 6.117 1.00 0.00 C ATOM 177 CE1 HIS A 15 1.686 -3.270 7.331 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.355 -4.505 6.997 1.00 0.00 N ATOM 0 H HIS A 15 1.419 -1.969 3.129 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.445 -3.181 3.124 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.364 -1.577 5.536 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.934 -3.160 5.043 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.192 -5.309 5.666 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.479 -2.989 8.008 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.808 -5.353 7.337 1.00 0.00 H new ATOM 186 N GLU A 16 -1.244 -0.658 1.911 1.00 0.00 N ATOM 187 CA GLU A 16 -2.169 0.149 1.124 1.00 0.00 C ATOM 188 C GLU A 16 -2.447 -0.503 -0.227 1.00 0.00 C ATOM 189 O GLU A 16 -1.600 -1.208 -0.773 1.00 0.00 O ATOM 190 CB GLU A 16 -1.604 1.556 0.917 1.00 0.00 C ATOM 191 CG GLU A 16 -1.988 2.534 2.014 1.00 0.00 C ATOM 192 CD GLU A 16 -1.696 1.998 3.403 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.419 1.083 3.850 1.00 0.00 O ATOM 194 OE2 GLU A 16 -0.745 2.494 4.041 1.00 0.00 O ATOM 0 H GLU A 16 -0.265 -0.563 1.640 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.108 0.219 1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.517 1.497 0.859 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.954 1.942 -0.041 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.446 3.469 1.868 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.050 2.765 1.934 1.00 0.00 H new ATOM 201 N ALA A 17 -3.641 -0.262 -0.759 1.00 0.00 N ATOM 202 CA ALA A 17 -4.031 -0.824 -2.046 1.00 0.00 C ATOM 203 C ALA A 17 -2.911 -0.679 -3.071 1.00 0.00 C ATOM 204 O ALA A 17 -2.482 0.432 -3.385 1.00 0.00 O ATOM 205 CB ALA A 17 -5.300 -0.155 -2.552 1.00 0.00 C ATOM 0 H ALA A 17 -4.355 0.319 -0.318 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.225 -1.887 -1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.579 -0.585 -3.514 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.106 -0.315 -1.836 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.125 0.915 -2.669 1.00 0.00 H new ATOM 211 N LEU A 18 -2.439 -1.808 -3.588 1.00 0.00 N ATOM 212 CA LEU A 18 -1.367 -1.807 -4.578 1.00 0.00 C ATOM 213 C LEU A 18 -1.921 -1.584 -5.981 1.00 0.00 C ATOM 214 O LEU A 18 -2.649 -2.423 -6.512 1.00 0.00 O ATOM 215 CB LEU A 18 -0.597 -3.128 -4.525 1.00 0.00 C ATOM 216 CG LEU A 18 -0.058 -3.537 -3.154 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.465 -4.964 -3.190 1.00 0.00 C ATOM 218 CD2 LEU A 18 1.034 -2.578 -2.702 1.00 0.00 C ATOM 0 H LEU A 18 -2.781 -2.736 -3.338 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.688 -0.988 -4.342 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.251 -3.921 -4.887 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.242 -3.065 -5.218 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.876 -3.490 -2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.845 -5.237 -2.205 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.343 -5.641 -3.468 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.269 -5.038 -3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.406 -2.885 -1.724 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.852 -2.593 -3.422 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.627 -1.569 -2.635 1.00 0.00 H new ATOM 230 N SER A 19 -1.570 -0.449 -6.577 1.00 0.00 N ATOM 231 CA SER A 19 -2.034 -0.114 -7.918 1.00 0.00 C ATOM 232 C SER A 19 -0.884 0.401 -8.778 1.00 0.00 C ATOM 233 O SER A 19 -0.843 0.168 -9.986 1.00 0.00 O ATOM 234 CB SER A 19 -3.145 0.935 -7.850 1.00 0.00 C ATOM 235 OG SER A 19 -4.222 0.487 -7.045 1.00 0.00 O ATOM 0 H SER A 19 -0.966 0.254 -6.152 1.00 0.00 H new ATOM 0 HA SER A 19 -2.429 -1.021 -8.376 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.747 1.865 -7.445 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.505 1.154 -8.855 1.00 0.00 H new ATOM 0 HG SER A 19 -4.918 1.176 -7.017 1.00 0.00 H new ATOM 241 N LEU A 20 0.050 1.104 -8.145 1.00 0.00 N ATOM 242 CA LEU A 20 1.203 1.653 -8.851 1.00 0.00 C ATOM 243 C LEU A 20 2.324 0.624 -8.946 1.00 0.00 C ATOM 244 O LEU A 20 2.306 -0.395 -8.256 1.00 0.00 O ATOM 245 CB LEU A 20 1.707 2.911 -8.141 1.00 0.00 C ATOM 246 CG LEU A 20 0.704 4.058 -8.014 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.264 5.161 -7.129 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.342 4.605 -9.387 1.00 0.00 C ATOM 0 H LEU A 20 0.031 1.307 -7.146 1.00 0.00 H new ATOM 0 HA LEU A 20 0.890 1.914 -9.862 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.037 2.631 -7.141 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.583 3.279 -8.675 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.203 3.672 -7.549 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.536 5.969 -7.050 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.471 4.761 -6.136 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.186 5.545 -7.565 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.373 5.421 -9.277 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.241 4.975 -9.880 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.102 3.812 -9.989 1.00 0.00 H new ATOM 260 N PHE A 21 3.301 0.899 -9.804 1.00 0.00 N ATOM 261 CA PHE A 21 4.433 -0.002 -9.989 1.00 0.00 C ATOM 262 C PHE A 21 5.727 0.783 -10.185 1.00 0.00 C ATOM 263 O PHE A 21 5.714 1.908 -10.685 1.00 0.00 O ATOM 264 CB PHE A 21 4.191 -0.919 -11.190 1.00 0.00 C ATOM 265 CG PHE A 21 5.441 -1.573 -11.705 1.00 0.00 C ATOM 266 CD1 PHE A 21 5.901 -2.755 -11.146 1.00 0.00 C ATOM 267 CD2 PHE A 21 6.157 -1.007 -12.747 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.051 -3.360 -11.618 1.00 0.00 C ATOM 269 CE2 PHE A 21 7.306 -1.608 -13.224 1.00 0.00 C ATOM 270 CZ PHE A 21 7.755 -2.785 -12.657 1.00 0.00 C ATOM 0 H PHE A 21 3.332 1.739 -10.382 1.00 0.00 H new ATOM 0 HA PHE A 21 4.532 -0.611 -9.090 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.475 -1.692 -10.909 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.736 -0.340 -11.993 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.355 -3.209 -10.332 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.813 -0.085 -13.192 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.398 -4.281 -11.174 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.853 -1.158 -14.039 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.655 -3.254 -13.026 1.00 0.00 H new ATOM 280 N CYS A 22 6.843 0.181 -9.788 1.00 0.00 N ATOM 281 CA CYS A 22 8.146 0.821 -9.918 1.00 0.00 C ATOM 282 C CYS A 22 9.027 0.065 -10.908 1.00 0.00 C ATOM 283 O CYS A 22 9.268 -1.132 -10.753 1.00 0.00 O ATOM 284 CB CYS A 22 8.839 0.897 -8.556 1.00 0.00 C ATOM 285 SG CYS A 22 10.413 1.813 -8.573 1.00 0.00 S ATOM 0 H CYS A 22 6.871 -0.750 -9.373 1.00 0.00 H new ATOM 0 HA CYS A 22 7.990 1.832 -10.295 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.164 1.369 -7.843 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.024 -0.116 -8.197 1.00 0.00 H new ATOM 0 HG CYS A 22 11.198 1.344 -7.649 1.00 0.00 H new ATOM 290 N TYR A 23 9.505 0.773 -11.926 1.00 0.00 N ATOM 291 CA TYR A 23 10.358 0.169 -12.943 1.00 0.00 C ATOM 292 C TYR A 23 11.750 -0.115 -12.388 1.00 0.00 C ATOM 293 O TYR A 23 12.320 -1.179 -12.627 1.00 0.00 O ATOM 294 CB TYR A 23 10.460 1.086 -14.163 1.00 0.00 C ATOM 295 CG TYR A 23 9.343 0.891 -15.163 1.00 0.00 C ATOM 296 CD1 TYR A 23 9.232 -0.288 -15.889 1.00 0.00 C ATOM 297 CD2 TYR A 23 8.397 1.885 -15.380 1.00 0.00 C ATOM 298 CE1 TYR A 23 8.214 -0.471 -16.804 1.00 0.00 C ATOM 299 CE2 TYR A 23 7.374 1.711 -16.292 1.00 0.00 C ATOM 300 CZ TYR A 23 7.287 0.532 -17.002 1.00 0.00 C ATOM 301 OH TYR A 23 6.270 0.353 -17.912 1.00 0.00 O ATOM 0 H TYR A 23 9.316 1.765 -12.069 1.00 0.00 H new ATOM 0 HA TYR A 23 9.907 -0.777 -13.244 1.00 0.00 H new ATOM 0 HB2 TYR A 23 10.459 2.123 -13.828 1.00 0.00 H new ATOM 0 HB3 TYR A 23 11.415 0.912 -14.659 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.955 -1.076 -15.735 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.462 2.810 -14.826 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.144 -1.393 -17.361 1.00 0.00 H new ATOM 0 HE2 TYR A 23 6.647 2.494 -16.448 1.00 0.00 H new ATOM 0 HH TYR A 23 5.703 1.152 -17.931 1.00 0.00 H new ATOM 311 N GLU A 24 12.291 0.845 -11.645 1.00 0.00 N ATOM 312 CA GLU A 24 13.617 0.699 -11.055 1.00 0.00 C ATOM 313 C GLU A 24 13.692 -0.555 -10.189 1.00 0.00 C ATOM 314 O GLU A 24 14.598 -1.375 -10.342 1.00 0.00 O ATOM 315 CB GLU A 24 13.966 1.931 -10.218 1.00 0.00 C ATOM 316 CG GLU A 24 15.459 2.199 -10.123 1.00 0.00 C ATOM 317 CD GLU A 24 15.962 3.100 -11.235 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.613 2.845 -12.407 1.00 0.00 O ATOM 319 OE2 GLU A 24 16.705 4.057 -10.934 1.00 0.00 O ATOM 0 H GLU A 24 11.832 1.732 -11.437 1.00 0.00 H new ATOM 0 HA GLU A 24 14.339 0.604 -11.866 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.475 2.804 -10.649 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.564 1.803 -9.213 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.681 2.658 -9.160 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.997 1.252 -10.156 1.00 0.00 H new ATOM 326 N ASP A 25 12.734 -0.697 -9.280 1.00 0.00 N ATOM 327 CA ASP A 25 12.690 -1.851 -8.389 1.00 0.00 C ATOM 328 C ASP A 25 11.884 -2.987 -9.011 1.00 0.00 C ATOM 329 O ASP A 25 11.588 -3.983 -8.351 1.00 0.00 O ATOM 330 CB ASP A 25 12.085 -1.458 -7.040 1.00 0.00 C ATOM 331 CG ASP A 25 12.933 -0.444 -6.299 1.00 0.00 C ATOM 332 OD1 ASP A 25 13.978 -0.839 -5.740 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.552 0.746 -6.276 1.00 0.00 O ATOM 0 H ASP A 25 11.977 -0.027 -9.140 1.00 0.00 H new ATOM 0 HA ASP A 25 13.711 -2.198 -8.233 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.088 -1.047 -7.198 1.00 0.00 H new ATOM 0 HB3 ASP A 25 11.968 -2.350 -6.424 1.00 0.00 H new ATOM 338 N GLN A 26 11.532 -2.829 -10.283 1.00 0.00 N ATOM 339 CA GLN A 26 10.758 -3.841 -10.992 1.00 0.00 C ATOM 340 C GLN A 26 9.760 -4.517 -10.058 1.00 0.00 C ATOM 341 O GLN A 26 9.444 -5.695 -10.220 1.00 0.00 O ATOM 342 CB GLN A 26 11.690 -4.887 -11.606 1.00 0.00 C ATOM 343 CG GLN A 26 12.455 -4.384 -12.819 1.00 0.00 C ATOM 344 CD GLN A 26 11.541 -3.883 -13.919 1.00 0.00 C ATOM 345 OE1 GLN A 26 10.508 -4.488 -14.208 1.00 0.00 O ATOM 346 NE2 GLN A 26 11.917 -2.771 -14.541 1.00 0.00 N ATOM 0 H GLN A 26 11.770 -2.011 -10.843 1.00 0.00 H new ATOM 0 HA GLN A 26 10.203 -3.346 -11.789 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.402 -5.216 -10.849 1.00 0.00 H new ATOM 0 HB3 GLN A 26 11.104 -5.760 -11.893 1.00 0.00 H new ATOM 0 HG2 GLN A 26 13.124 -3.580 -12.514 1.00 0.00 H new ATOM 0 HG3 GLN A 26 13.080 -5.188 -13.209 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.781 -2.302 -14.269 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.342 -2.386 -15.290 1.00 0.00 H new ATOM 355 N GLU A 27 9.268 -3.763 -9.080 1.00 0.00 N ATOM 356 CA GLU A 27 8.306 -4.291 -8.119 1.00 0.00 C ATOM 357 C GLU A 27 7.108 -3.356 -7.979 1.00 0.00 C ATOM 358 O GLU A 27 7.212 -2.155 -8.226 1.00 0.00 O ATOM 359 CB GLU A 27 8.972 -4.493 -6.757 1.00 0.00 C ATOM 360 CG GLU A 27 7.992 -4.493 -5.595 1.00 0.00 C ATOM 361 CD GLU A 27 7.117 -5.731 -5.570 1.00 0.00 C ATOM 362 OE1 GLU A 27 6.944 -6.358 -6.636 1.00 0.00 O ATOM 363 OE2 GLU A 27 6.606 -6.074 -4.482 1.00 0.00 O ATOM 0 H GLU A 27 9.519 -2.786 -8.932 1.00 0.00 H new ATOM 0 HA GLU A 27 7.952 -5.253 -8.488 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.515 -5.438 -6.764 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.708 -3.704 -6.601 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.545 -4.425 -4.658 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.360 -3.607 -5.658 1.00 0.00 H new ATOM 370 N ALA A 28 5.971 -3.916 -7.580 1.00 0.00 N ATOM 371 CA ALA A 28 4.754 -3.134 -7.405 1.00 0.00 C ATOM 372 C ALA A 28 4.869 -2.200 -6.205 1.00 0.00 C ATOM 373 O ALA A 28 5.543 -2.514 -5.224 1.00 0.00 O ATOM 374 CB ALA A 28 3.553 -4.054 -7.247 1.00 0.00 C ATOM 0 H ALA A 28 5.868 -4.909 -7.372 1.00 0.00 H new ATOM 0 HA ALA A 28 4.614 -2.522 -8.296 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.651 -3.456 -7.117 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.451 -4.676 -8.137 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.695 -4.691 -6.374 1.00 0.00 H new ATOM 380 N VAL A 29 4.208 -1.050 -6.289 1.00 0.00 N ATOM 381 CA VAL A 29 4.236 -0.071 -5.209 1.00 0.00 C ATOM 382 C VAL A 29 2.842 0.481 -4.932 1.00 0.00 C ATOM 383 O VAL A 29 1.954 0.413 -5.782 1.00 0.00 O ATOM 384 CB VAL A 29 5.183 1.098 -5.537 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.611 0.600 -5.700 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.718 1.826 -6.789 1.00 0.00 C ATOM 0 H VAL A 29 3.646 -0.773 -7.094 1.00 0.00 H new ATOM 0 HA VAL A 29 4.602 -0.588 -4.322 1.00 0.00 H new ATOM 0 HB VAL A 29 5.162 1.803 -4.706 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.265 1.441 -5.931 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.940 0.128 -4.774 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.653 -0.126 -6.512 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.399 2.649 -7.005 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.707 1.133 -7.630 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.714 2.219 -6.630 1.00 0.00 H new ATOM 396 N CYS A 30 2.656 1.028 -3.735 1.00 0.00 N ATOM 397 CA CYS A 30 1.370 1.593 -3.343 1.00 0.00 C ATOM 398 C CYS A 30 1.391 3.115 -3.447 1.00 0.00 C ATOM 399 O CYS A 30 2.456 3.729 -3.528 1.00 0.00 O ATOM 400 CB CYS A 30 1.019 1.172 -1.915 1.00 0.00 C ATOM 401 SG CYS A 30 2.112 1.880 -0.641 1.00 0.00 S ATOM 0 H CYS A 30 3.380 1.092 -3.019 1.00 0.00 H new ATOM 0 HA CYS A 30 0.610 1.211 -4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.008 1.468 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.058 0.085 -1.848 1.00 0.00 H new ATOM 0 HG CYS A 30 3.351 1.763 -1.018 1.00 0.00 H new ATOM 406 N LEU A 31 0.207 3.719 -3.443 1.00 0.00 N ATOM 407 CA LEU A 31 0.088 5.170 -3.536 1.00 0.00 C ATOM 408 C LEU A 31 1.051 5.858 -2.574 1.00 0.00 C ATOM 409 O LEU A 31 1.621 6.902 -2.892 1.00 0.00 O ATOM 410 CB LEU A 31 -1.348 5.603 -3.235 1.00 0.00 C ATOM 411 CG LEU A 31 -1.764 5.572 -1.764 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.893 6.559 -1.507 1.00 0.00 C ATOM 413 CD2 LEU A 31 -2.181 4.166 -1.357 1.00 0.00 C ATOM 0 H LEU A 31 -0.684 3.226 -3.376 1.00 0.00 H new ATOM 0 HA LEU A 31 0.345 5.467 -4.553 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.487 6.617 -3.610 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -2.025 4.960 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.907 5.866 -1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.176 6.523 -0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.560 7.566 -1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.753 6.296 -2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.474 4.163 -0.307 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.023 3.845 -1.970 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.345 3.482 -1.502 1.00 0.00 H new ATOM 425 N ILE A 32 1.229 5.266 -1.398 1.00 0.00 N ATOM 426 CA ILE A 32 2.125 5.820 -0.391 1.00 0.00 C ATOM 427 C ILE A 32 3.578 5.749 -0.851 1.00 0.00 C ATOM 428 O ILE A 32 4.341 6.700 -0.680 1.00 0.00 O ATOM 429 CB ILE A 32 1.987 5.083 0.953 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.524 5.062 1.401 1.00 0.00 C ATOM 431 CG2 ILE A 32 2.861 5.741 2.011 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.081 6.440 1.551 1.00 0.00 C ATOM 0 H ILE A 32 0.764 4.402 -1.119 1.00 0.00 H new ATOM 0 HA ILE A 32 1.840 6.863 -0.254 1.00 0.00 H new ATOM 0 HB ILE A 32 2.322 4.054 0.822 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.061 4.494 0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.451 4.536 2.353 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.752 5.208 2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.903 5.708 1.694 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.554 6.779 2.142 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.119 6.349 1.871 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.480 7.005 2.296 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.040 6.961 0.595 1.00 0.00 H new ATOM 444 N CYS A 33 3.953 4.616 -1.435 1.00 0.00 N ATOM 445 CA CYS A 33 5.314 4.420 -1.921 1.00 0.00 C ATOM 446 C CYS A 33 5.715 5.538 -2.880 1.00 0.00 C ATOM 447 O CYS A 33 6.721 6.215 -2.673 1.00 0.00 O ATOM 448 CB CYS A 33 5.438 3.065 -2.620 1.00 0.00 C ATOM 449 SG CYS A 33 5.769 1.674 -1.491 1.00 0.00 S ATOM 0 H CYS A 33 3.334 3.819 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 33 5.986 4.442 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.516 2.864 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.240 3.120 -3.356 1.00 0.00 H new ATOM 0 HG CYS A 33 5.855 0.571 -2.174 1.00 0.00 H new ATOM 454 N ALA A 34 4.921 5.724 -3.929 1.00 0.00 N ATOM 455 CA ALA A 34 5.192 6.759 -4.918 1.00 0.00 C ATOM 456 C ALA A 34 5.524 8.087 -4.246 1.00 0.00 C ATOM 457 O ALA A 34 6.494 8.752 -4.609 1.00 0.00 O ATOM 458 CB ALA A 34 4.001 6.921 -5.852 1.00 0.00 C ATOM 0 H ALA A 34 4.085 5.171 -4.116 1.00 0.00 H new ATOM 0 HA ALA A 34 6.059 6.451 -5.502 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.217 7.697 -6.586 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.811 5.979 -6.366 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.121 7.203 -5.274 1.00 0.00 H new ATOM 464 N ILE A 35 4.712 8.468 -3.265 1.00 0.00 N ATOM 465 CA ILE A 35 4.921 9.716 -2.542 1.00 0.00 C ATOM 466 C ILE A 35 5.588 9.466 -1.194 1.00 0.00 C ATOM 467 O ILE A 35 5.297 10.146 -0.210 1.00 0.00 O ATOM 468 CB ILE A 35 3.593 10.463 -2.314 1.00 0.00 C ATOM 469 CG1 ILE A 35 2.669 9.642 -1.413 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.918 10.761 -3.645 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.602 10.468 -0.729 1.00 0.00 C ATOM 0 H ILE A 35 3.904 7.930 -2.953 1.00 0.00 H new ATOM 0 HA ILE A 35 5.575 10.332 -3.159 1.00 0.00 H new ATOM 0 HB ILE A 35 3.806 11.410 -1.817 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.190 8.866 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.268 9.138 -0.655 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.981 11.289 -3.468 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.574 11.382 -4.255 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.714 9.826 -4.167 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.984 9.821 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.074 11.228 -0.106 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.978 10.951 -1.481 1.00 0.00 H new ATOM 483 N SER A 36 6.486 8.487 -1.157 1.00 0.00 N ATOM 484 CA SER A 36 7.195 8.145 0.070 1.00 0.00 C ATOM 485 C SER A 36 8.669 7.873 -0.211 1.00 0.00 C ATOM 486 O SER A 36 9.016 7.228 -1.201 1.00 0.00 O ATOM 487 CB SER A 36 6.555 6.922 0.730 1.00 0.00 C ATOM 488 OG SER A 36 7.333 6.467 1.823 1.00 0.00 O ATOM 0 H SER A 36 6.740 7.916 -1.963 1.00 0.00 H new ATOM 0 HA SER A 36 7.124 8.994 0.750 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.552 7.174 1.074 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.450 6.122 -0.003 1.00 0.00 H new ATOM 0 HG SER A 36 6.902 5.686 2.229 1.00 0.00 H new ATOM 494 N HIS A 37 9.535 8.369 0.668 1.00 0.00 N ATOM 495 CA HIS A 37 10.973 8.180 0.515 1.00 0.00 C ATOM 496 C HIS A 37 11.284 6.782 -0.012 1.00 0.00 C ATOM 497 O HIS A 37 12.156 6.607 -0.863 1.00 0.00 O ATOM 498 CB HIS A 37 11.683 8.403 1.851 1.00 0.00 C ATOM 499 CG HIS A 37 13.080 8.923 1.707 1.00 0.00 C ATOM 500 ND1 HIS A 37 13.371 10.257 1.516 1.00 0.00 N ATOM 501 CD2 HIS A 37 14.270 8.279 1.729 1.00 0.00 C ATOM 502 CE1 HIS A 37 14.680 10.411 1.425 1.00 0.00 C ATOM 503 NE2 HIS A 37 15.249 9.226 1.551 1.00 0.00 N ATOM 0 H HIS A 37 9.266 8.905 1.493 1.00 0.00 H new ATOM 0 HA HIS A 37 11.336 8.911 -0.208 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.102 9.106 2.449 1.00 0.00 H new ATOM 0 HB3 HIS A 37 11.709 7.462 2.401 1.00 0.00 H new ATOM 0 HD2 HIS A 37 14.422 7.218 1.862 1.00 0.00 H new ATOM 0 HE1 HIS A 37 15.197 11.347 1.273 1.00 0.00 H new ATOM 0 HE2 HIS A 37 16.252 9.044 1.521 1.00 0.00 H new ATOM 511 N THR A 38 10.565 5.788 0.500 1.00 0.00 N ATOM 512 CA THR A 38 10.765 4.406 0.083 1.00 0.00 C ATOM 513 C THR A 38 11.014 4.315 -1.418 1.00 0.00 C ATOM 514 O THR A 38 11.920 3.611 -1.865 1.00 0.00 O ATOM 515 CB THR A 38 9.551 3.529 0.444 1.00 0.00 C ATOM 516 OG1 THR A 38 9.188 3.734 1.814 1.00 0.00 O ATOM 517 CG2 THR A 38 9.858 2.057 0.211 1.00 0.00 C ATOM 0 H THR A 38 9.838 5.915 1.205 1.00 0.00 H new ATOM 0 HA THR A 38 11.641 4.039 0.617 1.00 0.00 H new ATOM 0 HB THR A 38 8.719 3.817 -0.199 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.606 4.520 1.884 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.986 1.458 0.473 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.105 1.899 -0.839 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.703 1.759 0.832 1.00 0.00 H new ATOM 525 N HIS A 39 10.207 5.033 -2.192 1.00 0.00 N ATOM 526 CA HIS A 39 10.342 5.035 -3.644 1.00 0.00 C ATOM 527 C HIS A 39 10.382 6.461 -4.185 1.00 0.00 C ATOM 528 O HIS A 39 9.434 6.919 -4.824 1.00 0.00 O ATOM 529 CB HIS A 39 9.187 4.266 -4.286 1.00 0.00 C ATOM 530 CG HIS A 39 9.349 2.778 -4.223 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.125 2.068 -5.114 1.00 0.00 N ATOM 532 CD2 HIS A 39 8.831 1.866 -3.367 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.077 0.783 -4.810 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.298 0.634 -3.753 1.00 0.00 N ATOM 0 H HIS A 39 9.453 5.621 -1.838 1.00 0.00 H new ATOM 0 HA HIS A 39 11.281 4.543 -3.897 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.257 4.543 -3.790 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.095 4.569 -5.329 1.00 0.00 H new ATOM 0 HD1 HIS A 39 10.654 2.472 -5.887 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.173 2.070 -2.535 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.587 -0.010 -5.336 1.00 0.00 H new ATOM 542 N ARG A 40 11.483 7.157 -3.923 1.00 0.00 N ATOM 543 CA ARG A 40 11.644 8.532 -4.382 1.00 0.00 C ATOM 544 C ARG A 40 12.519 8.589 -5.630 1.00 0.00 C ATOM 545 O ARG A 40 13.269 7.656 -5.919 1.00 0.00 O ATOM 546 CB ARG A 40 12.259 9.392 -3.276 1.00 0.00 C ATOM 547 CG ARG A 40 11.228 10.073 -2.390 1.00 0.00 C ATOM 548 CD ARG A 40 10.542 11.221 -3.114 1.00 0.00 C ATOM 549 NE ARG A 40 11.490 12.255 -3.520 1.00 0.00 N ATOM 550 CZ ARG A 40 11.129 13.484 -3.874 1.00 0.00 C ATOM 551 NH1 ARG A 40 9.849 13.829 -3.872 1.00 0.00 N ATOM 552 NH2 ARG A 40 12.051 14.370 -4.231 1.00 0.00 N ATOM 0 H ARG A 40 12.276 6.792 -3.396 1.00 0.00 H new ATOM 0 HA ARG A 40 10.658 8.923 -4.632 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.902 8.767 -2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.895 10.152 -3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.482 9.345 -2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.712 10.448 -1.488 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.025 10.838 -3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.784 11.659 -2.464 1.00 0.00 H new ATOM 0 HE ARG A 40 12.483 12.021 -3.533 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.138 13.150 -3.598 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.575 14.773 -4.144 1.00 0.00 H new ATOM 0 HH21 ARG A 40 13.037 14.107 -4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 40 11.774 15.313 -4.503 1.00 0.00 H new ATOM 566 N ALA A 41 12.418 9.690 -6.368 1.00 0.00 N ATOM 567 CA ALA A 41 13.201 9.869 -7.584 1.00 0.00 C ATOM 568 C ALA A 41 13.219 8.593 -8.418 1.00 0.00 C ATOM 569 O ALA A 41 14.206 8.293 -9.091 1.00 0.00 O ATOM 570 CB ALA A 41 14.619 10.299 -7.241 1.00 0.00 C ATOM 0 H ALA A 41 11.801 10.471 -6.145 1.00 0.00 H new ATOM 0 HA ALA A 41 12.730 10.653 -8.178 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.192 10.429 -8.159 1.00 0.00 H new ATOM 0 HB2 ALA A 41 14.591 11.242 -6.694 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.091 9.535 -6.623 1.00 0.00 H new ATOM 576 N HIS A 42 12.123 7.843 -8.369 1.00 0.00 N ATOM 577 CA HIS A 42 12.014 6.598 -9.121 1.00 0.00 C ATOM 578 C HIS A 42 10.944 6.708 -10.203 1.00 0.00 C ATOM 579 O HIS A 42 10.081 7.584 -10.151 1.00 0.00 O ATOM 580 CB HIS A 42 11.687 5.437 -8.181 1.00 0.00 C ATOM 581 CG HIS A 42 12.881 4.900 -7.454 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.866 3.711 -6.756 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.133 5.397 -7.321 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.056 3.500 -6.223 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.844 4.508 -6.551 1.00 0.00 N ATOM 0 H HIS A 42 11.298 8.076 -7.817 1.00 0.00 H new ATOM 0 HA HIS A 42 12.974 6.408 -9.602 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.947 5.768 -7.452 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.230 4.632 -8.757 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.504 6.320 -7.742 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.337 2.648 -5.621 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.821 4.610 -6.277 1.00 0.00 H new ATOM 593 N THR A 43 11.008 5.814 -11.185 1.00 0.00 N ATOM 594 CA THR A 43 10.047 5.812 -12.280 1.00 0.00 C ATOM 595 C THR A 43 8.813 4.989 -11.928 1.00 0.00 C ATOM 596 O THR A 43 8.754 3.790 -12.201 1.00 0.00 O ATOM 597 CB THR A 43 10.670 5.253 -13.573 1.00 0.00 C ATOM 598 OG1 THR A 43 11.910 5.914 -13.845 1.00 0.00 O ATOM 599 CG2 THR A 43 9.725 5.433 -14.752 1.00 0.00 C ATOM 0 H THR A 43 11.716 5.082 -11.244 1.00 0.00 H new ATOM 0 HA THR A 43 9.754 6.849 -12.445 1.00 0.00 H new ATOM 0 HB THR A 43 10.850 4.187 -13.431 1.00 0.00 H new ATOM 0 HG1 THR A 43 12.300 5.552 -14.668 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.187 5.031 -15.653 1.00 0.00 H new ATOM 0 HG22 THR A 43 8.793 4.904 -14.555 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.517 6.494 -14.893 1.00 0.00 H new ATOM 607 N VAL A 44 7.827 5.641 -11.319 1.00 0.00 N ATOM 608 CA VAL A 44 6.592 4.970 -10.931 1.00 0.00 C ATOM 609 C VAL A 44 5.535 5.088 -12.023 1.00 0.00 C ATOM 610 O VAL A 44 5.400 6.132 -12.661 1.00 0.00 O ATOM 611 CB VAL A 44 6.027 5.549 -9.620 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.664 4.946 -9.314 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.995 5.310 -8.471 1.00 0.00 C ATOM 0 H VAL A 44 7.860 6.633 -11.084 1.00 0.00 H new ATOM 0 HA VAL A 44 6.837 3.919 -10.780 1.00 0.00 H new ATOM 0 HB VAL A 44 5.903 6.625 -9.742 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.280 5.367 -8.384 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.975 5.174 -10.127 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.759 3.865 -9.211 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.580 5.726 -7.553 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.153 4.239 -8.345 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.947 5.794 -8.690 1.00 0.00 H new ATOM 623 N VAL A 45 4.786 4.010 -12.233 1.00 0.00 N ATOM 624 CA VAL A 45 3.739 3.992 -13.248 1.00 0.00 C ATOM 625 C VAL A 45 2.539 3.174 -12.785 1.00 0.00 C ATOM 626 O VAL A 45 2.674 2.168 -12.088 1.00 0.00 O ATOM 627 CB VAL A 45 4.257 3.416 -14.579 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.470 4.195 -15.063 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.589 1.939 -14.427 1.00 0.00 C ATOM 0 H VAL A 45 4.885 3.138 -11.714 1.00 0.00 H new ATOM 0 HA VAL A 45 3.432 5.026 -13.404 1.00 0.00 H new ATOM 0 HB VAL A 45 3.470 3.514 -15.327 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.821 3.773 -16.005 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.196 5.239 -15.213 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.264 4.132 -14.319 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.954 1.548 -15.377 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.358 1.816 -13.665 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.693 1.393 -14.130 1.00 0.00 H new ATOM 639 N PRO A 46 1.335 3.613 -13.181 1.00 0.00 N ATOM 640 CA PRO A 46 0.087 2.935 -12.819 1.00 0.00 C ATOM 641 C PRO A 46 -0.066 1.589 -13.519 1.00 0.00 C ATOM 642 O PRO A 46 0.208 1.464 -14.713 1.00 0.00 O ATOM 643 CB PRO A 46 -0.995 3.909 -13.291 1.00 0.00 C ATOM 644 CG PRO A 46 -0.352 4.689 -14.386 1.00 0.00 C ATOM 645 CD PRO A 46 1.100 4.805 -14.013 1.00 0.00 C ATOM 0 HA PRO A 46 0.041 2.708 -11.754 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.877 3.378 -13.649 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.322 4.560 -12.480 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.470 4.185 -15.345 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.810 5.673 -14.485 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.742 4.813 -14.894 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.301 5.725 -13.464 1.00 0.00 H new ATOM 653 N LEU A 47 -0.504 0.584 -12.768 1.00 0.00 N ATOM 654 CA LEU A 47 -0.694 -0.754 -13.317 1.00 0.00 C ATOM 655 C LEU A 47 -2.099 -0.914 -13.888 1.00 0.00 C ATOM 656 O LEU A 47 -2.719 -1.969 -13.751 1.00 0.00 O ATOM 657 CB LEU A 47 -0.445 -1.809 -12.238 1.00 0.00 C ATOM 658 CG LEU A 47 1.007 -1.984 -11.791 1.00 0.00 C ATOM 659 CD1 LEU A 47 1.070 -2.689 -10.446 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.797 -2.756 -12.838 1.00 0.00 C ATOM 0 H LEU A 47 -0.734 0.670 -11.778 1.00 0.00 H new ATOM 0 HA LEU A 47 0.024 -0.894 -14.125 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.045 -1.554 -11.364 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.809 -2.768 -12.606 1.00 0.00 H new ATOM 0 HG LEU A 47 1.455 -0.997 -11.681 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.111 -2.805 -10.144 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.539 -2.097 -9.700 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.605 -3.671 -10.528 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.828 -2.871 -12.504 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.349 -3.740 -12.980 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.780 -2.211 -13.782 1.00 0.00 H new