USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 273 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 35 THR OG1 : rot 153:sc= -0.0799 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.141 K(o=0.061,f=1.1) USER MOD Set 2.1: A 11 GLN : amide:sc= -3.02! K(o=-5.8!,f=-2.3) USER MOD Set 2.2: A 12 GLN : amide:sc= -0.897 K(o=-5.8,f=-3.1) USER MOD Set 2.3: A 36 MET CE :methyl -146:sc= -1.9 (180deg=-2.82) USER MOD Single : A 10 GLN : amide:sc= -0.0115 X(o=-0.011,f=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.59 K(o=-0.59,f=-2.5!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -151:sc= -0.0683 (180deg=-0.507) USER MOD Single : A 22 THR OG1 : rot 26:sc= 0.281! USER MOD Single : A 25 HIS : no HD1:sc= -10.1! C(o=-10!,f=-10!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.73 K(o=-2.7,f=-0.8) USER MOD Single : A 33 THR OG1 : rot -66:sc= 0.318 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0758 USER MOD Single : A 42 TYR OH : rot 180:sc= -1.49 USER MOD ----------------------------------------------------------------- ATOM 96 N GLN A 10 -2.870 2.220 -8.302 1.00 0.00 N ATOM 97 CA GLN A 10 -2.494 0.857 -8.635 1.00 0.00 C ATOM 98 C GLN A 10 -0.985 0.667 -8.473 1.00 0.00 C ATOM 99 O GLN A 10 -0.532 -0.384 -8.021 1.00 0.00 O ATOM 100 CB GLN A 10 -2.943 0.495 -10.053 1.00 0.00 C ATOM 101 CG GLN A 10 -1.919 0.966 -11.088 1.00 0.00 C ATOM 102 CD GLN A 10 -2.352 0.576 -12.503 1.00 0.00 C ATOM 103 OE1 GLN A 10 -3.337 1.061 -13.035 1.00 0.00 O ATOM 104 NE2 GLN A 10 -1.562 -0.326 -13.080 1.00 0.00 N ATOM 0 HA GLN A 10 -3.001 0.183 -7.945 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.076 -0.584 -10.132 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.911 0.951 -10.260 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.803 2.048 -11.024 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.946 0.528 -10.868 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.753 -0.691 -12.578 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -1.766 -0.652 -14.025 1.00 0.00 H new ATOM 113 N GLN A 11 -0.247 1.701 -8.850 1.00 0.00 N ATOM 114 CA GLN A 11 1.202 1.662 -8.752 1.00 0.00 C ATOM 115 C GLN A 11 1.628 0.950 -7.466 1.00 0.00 C ATOM 116 O GLN A 11 2.127 -0.174 -7.511 1.00 0.00 O ATOM 117 CB GLN A 11 1.795 3.071 -8.820 1.00 0.00 C ATOM 118 CG GLN A 11 3.162 3.058 -9.508 1.00 0.00 C ATOM 119 CD GLN A 11 4.268 3.477 -8.537 1.00 0.00 C ATOM 120 OE1 GLN A 11 4.969 4.454 -8.739 1.00 0.00 O ATOM 121 NE2 GLN A 11 4.383 2.685 -7.474 1.00 0.00 N ATOM 0 H GLN A 11 -0.626 2.571 -9.224 1.00 0.00 H new ATOM 0 HA GLN A 11 1.589 1.099 -9.602 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.117 3.729 -9.363 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.894 3.477 -7.813 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.370 2.060 -9.893 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.149 3.733 -10.364 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.763 1.882 -7.366 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.091 2.880 -6.767 1.00 0.00 H new ATOM 130 N GLN A 12 1.415 1.633 -6.351 1.00 0.00 N ATOM 131 CA GLN A 12 1.771 1.079 -5.056 1.00 0.00 C ATOM 132 C GLN A 12 1.172 -0.319 -4.893 1.00 0.00 C ATOM 133 O GLN A 12 1.889 -1.274 -4.597 1.00 0.00 O ATOM 134 CB GLN A 12 1.320 2.003 -3.922 1.00 0.00 C ATOM 135 CG GLN A 12 2.254 3.209 -3.793 1.00 0.00 C ATOM 136 CD GLN A 12 1.635 4.453 -4.434 1.00 0.00 C ATOM 137 OE1 GLN A 12 0.833 5.155 -3.839 1.00 0.00 O ATOM 138 NE2 GLN A 12 2.051 4.686 -5.675 1.00 0.00 N ATOM 0 H GLN A 12 1.001 2.564 -6.318 1.00 0.00 H new ATOM 0 HA GLN A 12 2.857 0.996 -5.005 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.302 2.345 -4.110 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.302 1.450 -2.983 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.461 3.402 -2.740 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.209 2.987 -4.270 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.724 4.058 -6.114 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.697 5.493 -6.189 1.00 0.00 H new ATOM 147 N LEU A 13 -0.135 -0.396 -5.094 1.00 0.00 N ATOM 148 CA LEU A 13 -0.838 -1.662 -4.974 1.00 0.00 C ATOM 149 C LEU A 13 -0.004 -2.767 -5.625 1.00 0.00 C ATOM 150 O LEU A 13 0.469 -3.675 -4.943 1.00 0.00 O ATOM 151 CB LEU A 13 -2.254 -1.545 -5.542 1.00 0.00 C ATOM 152 CG LEU A 13 -2.960 -2.864 -5.861 1.00 0.00 C ATOM 153 CD1 LEU A 13 -4.013 -3.192 -4.802 1.00 0.00 C ATOM 154 CD2 LEU A 13 -3.553 -2.842 -7.271 1.00 0.00 C ATOM 0 H LEU A 13 -0.726 0.398 -5.339 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.962 -1.931 -3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.865 -0.992 -4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.210 -0.950 -6.454 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.219 -3.663 -5.836 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.500 -4.134 -5.053 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.534 -3.279 -3.827 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.757 -2.396 -4.770 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.049 -3.792 -7.472 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.277 -2.031 -7.349 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.756 -2.688 -7.999 1.00 0.00 H new ATOM 166 N GLN A 14 0.151 -2.654 -6.936 1.00 0.00 N ATOM 167 CA GLN A 14 0.920 -3.632 -7.685 1.00 0.00 C ATOM 168 C GLN A 14 2.339 -3.737 -7.122 1.00 0.00 C ATOM 169 O GLN A 14 2.827 -4.835 -6.859 1.00 0.00 O ATOM 170 CB GLN A 14 0.946 -3.285 -9.175 1.00 0.00 C ATOM 171 CG GLN A 14 0.119 -4.284 -9.986 1.00 0.00 C ATOM 172 CD GLN A 14 0.987 -5.449 -10.469 1.00 0.00 C ATOM 173 OE1 GLN A 14 1.660 -5.375 -11.484 1.00 0.00 O ATOM 174 NE2 GLN A 14 0.933 -6.524 -9.688 1.00 0.00 N ATOM 0 H GLN A 14 -0.243 -1.900 -7.498 1.00 0.00 H new ATOM 0 HA GLN A 14 0.436 -4.603 -7.580 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.555 -2.278 -9.324 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.975 -3.284 -9.534 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.700 -4.664 -9.375 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.329 -3.780 -10.842 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.348 -6.518 -8.852 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.476 -7.354 -9.925 1.00 0.00 H new ATOM 183 N GLN A 15 2.962 -2.580 -6.954 1.00 0.00 N ATOM 184 CA GLN A 15 4.315 -2.528 -6.427 1.00 0.00 C ATOM 185 C GLN A 15 4.432 -3.405 -5.179 1.00 0.00 C ATOM 186 O GLN A 15 5.348 -4.220 -5.073 1.00 0.00 O ATOM 187 CB GLN A 15 4.730 -1.087 -6.125 1.00 0.00 C ATOM 188 CG GLN A 15 5.523 -0.489 -7.289 1.00 0.00 C ATOM 189 CD GLN A 15 7.020 -0.453 -6.972 1.00 0.00 C ATOM 190 OE1 GLN A 15 7.489 -1.028 -6.003 1.00 0.00 O ATOM 191 NE2 GLN A 15 7.740 0.251 -7.840 1.00 0.00 N ATOM 0 H GLN A 15 2.555 -1.671 -7.174 1.00 0.00 H new ATOM 0 HA GLN A 15 4.995 -2.916 -7.185 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.844 -0.482 -5.935 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.334 -1.061 -5.218 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.353 -1.078 -8.190 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.167 0.520 -7.496 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.283 0.707 -8.630 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.749 0.335 -7.716 1.00 0.00 H new ATOM 200 N LEU A 16 3.493 -3.209 -4.266 1.00 0.00 N ATOM 201 CA LEU A 16 3.480 -3.973 -3.030 1.00 0.00 C ATOM 202 C LEU A 16 3.049 -5.410 -3.327 1.00 0.00 C ATOM 203 O LEU A 16 3.753 -6.357 -2.983 1.00 0.00 O ATOM 204 CB LEU A 16 2.613 -3.276 -1.979 1.00 0.00 C ATOM 205 CG LEU A 16 2.933 -1.803 -1.715 1.00 0.00 C ATOM 206 CD1 LEU A 16 1.842 -1.148 -0.866 1.00 0.00 C ATOM 207 CD2 LEU A 16 4.319 -1.646 -1.088 1.00 0.00 C ATOM 0 H LEU A 16 2.735 -2.532 -4.357 1.00 0.00 H new ATOM 0 HA LEU A 16 4.482 -4.023 -2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.571 -3.351 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.706 -3.822 -1.040 1.00 0.00 H new ATOM 0 HG LEU A 16 2.952 -1.282 -2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.094 -0.102 -0.693 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.888 -1.210 -1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.765 -1.665 0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.521 -0.590 -0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.353 -2.186 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.072 -2.051 -1.764 1.00 0.00 H new ATOM 219 N MET A 17 1.893 -5.527 -3.964 1.00 0.00 N ATOM 220 CA MET A 17 1.359 -6.833 -4.312 1.00 0.00 C ATOM 221 C MET A 17 2.447 -7.729 -4.907 1.00 0.00 C ATOM 222 O MET A 17 2.407 -8.948 -4.751 1.00 0.00 O ATOM 223 CB MET A 17 0.224 -6.667 -5.324 1.00 0.00 C ATOM 224 CG MET A 17 -1.078 -6.266 -4.628 1.00 0.00 C ATOM 225 SD MET A 17 -2.225 -7.633 -4.641 1.00 0.00 S ATOM 226 CE MET A 17 -2.810 -7.530 -6.325 1.00 0.00 C ATOM 0 H MET A 17 1.311 -4.739 -4.248 1.00 0.00 H new ATOM 0 HA MET A 17 0.982 -7.305 -3.404 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.496 -5.909 -6.059 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.077 -7.600 -5.867 1.00 0.00 H new ATOM 0 HG2 MET A 17 -0.872 -5.963 -3.601 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.519 -5.406 -5.132 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.541 -8.319 -6.505 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.277 -6.559 -6.489 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.970 -7.650 -7.010 1.00 0.00 H new ATOM 236 N ASP A 18 3.394 -7.090 -5.578 1.00 0.00 N ATOM 237 CA ASP A 18 4.491 -7.814 -6.197 1.00 0.00 C ATOM 238 C ASP A 18 5.340 -8.474 -5.109 1.00 0.00 C ATOM 239 O ASP A 18 5.651 -9.661 -5.194 1.00 0.00 O ATOM 240 CB ASP A 18 5.394 -6.869 -6.993 1.00 0.00 C ATOM 241 CG ASP A 18 6.713 -7.483 -7.468 1.00 0.00 C ATOM 242 OD1 ASP A 18 6.705 -8.055 -8.580 1.00 0.00 O ATOM 243 OD2 ASP A 18 7.699 -7.367 -6.709 1.00 0.00 O ATOM 0 H ASP A 18 3.424 -6.079 -5.707 1.00 0.00 H new ATOM 0 HA ASP A 18 4.066 -8.559 -6.869 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.843 -6.511 -7.863 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.617 -5.998 -6.376 1.00 0.00 H new ATOM 248 N MET A 19 5.690 -7.675 -4.111 1.00 0.00 N ATOM 249 CA MET A 19 6.497 -8.167 -3.007 1.00 0.00 C ATOM 250 C MET A 19 5.923 -9.470 -2.446 1.00 0.00 C ATOM 251 O MET A 19 6.662 -10.304 -1.925 1.00 0.00 O ATOM 252 CB MET A 19 6.545 -7.112 -1.900 1.00 0.00 C ATOM 253 CG MET A 19 7.518 -5.987 -2.257 1.00 0.00 C ATOM 254 SD MET A 19 8.800 -5.873 -1.020 1.00 0.00 S ATOM 255 CE MET A 19 7.821 -5.411 0.400 1.00 0.00 C ATOM 0 H MET A 19 5.430 -6.691 -4.044 1.00 0.00 H new ATOM 0 HA MET A 19 7.503 -8.365 -3.377 1.00 0.00 H new ATOM 0 HB2 MET A 19 5.548 -6.699 -1.742 1.00 0.00 H new ATOM 0 HB3 MET A 19 6.849 -7.577 -0.962 1.00 0.00 H new ATOM 0 HG2 MET A 19 7.961 -6.175 -3.235 1.00 0.00 H new ATOM 0 HG3 MET A 19 6.983 -5.040 -2.326 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.429 -4.818 1.084 1.00 0.00 H new ATOM 0 HE2 MET A 19 6.963 -4.823 0.075 1.00 0.00 H new ATOM 0 HE3 MET A 19 7.473 -6.309 0.910 1.00 0.00 H new ATOM 265 N GLY A 20 4.611 -9.604 -2.573 1.00 0.00 N ATOM 266 CA GLY A 20 3.930 -10.792 -2.086 1.00 0.00 C ATOM 267 C GLY A 20 2.886 -10.429 -1.027 1.00 0.00 C ATOM 268 O GLY A 20 3.087 -10.684 0.159 1.00 0.00 O ATOM 0 H GLY A 20 4.002 -8.910 -3.006 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.447 -11.305 -2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.657 -11.485 -1.663 1.00 0.00 H new ATOM 272 N PHE A 21 1.795 -9.841 -1.495 1.00 0.00 N ATOM 273 CA PHE A 21 0.720 -9.441 -0.603 1.00 0.00 C ATOM 274 C PHE A 21 -0.646 -9.738 -1.225 1.00 0.00 C ATOM 275 O PHE A 21 -0.731 -10.381 -2.269 1.00 0.00 O ATOM 276 CB PHE A 21 0.853 -7.932 -0.391 1.00 0.00 C ATOM 277 CG PHE A 21 2.001 -7.534 0.539 1.00 0.00 C ATOM 278 CD1 PHE A 21 2.204 -8.214 1.699 1.00 0.00 C ATOM 279 CD2 PHE A 21 2.819 -6.499 0.206 1.00 0.00 C ATOM 280 CE1 PHE A 21 3.270 -7.845 2.562 1.00 0.00 C ATOM 281 CE2 PHE A 21 3.884 -6.129 1.069 1.00 0.00 C ATOM 282 CZ PHE A 21 4.087 -6.810 2.229 1.00 0.00 C ATOM 0 H PHE A 21 1.632 -9.632 -2.480 1.00 0.00 H new ATOM 0 HA PHE A 21 0.790 -9.991 0.335 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.999 -7.451 -1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.082 -7.549 0.018 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.554 -9.035 1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.658 -5.959 -0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.432 -8.386 3.482 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.533 -5.307 0.805 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.897 -6.529 2.886 1.00 0.00 H new ATOM 292 N THR A 22 -1.683 -9.254 -0.556 1.00 0.00 N ATOM 293 CA THR A 22 -3.041 -9.459 -1.029 1.00 0.00 C ATOM 294 C THR A 22 -3.708 -8.116 -1.334 1.00 0.00 C ATOM 295 O THR A 22 -3.633 -7.186 -0.533 1.00 0.00 O ATOM 296 CB THR A 22 -3.788 -10.284 0.021 1.00 0.00 C ATOM 297 OG1 THR A 22 -3.825 -9.437 1.166 1.00 0.00 O ATOM 298 CG2 THR A 22 -2.989 -11.503 0.485 1.00 0.00 C ATOM 0 H THR A 22 -1.609 -8.720 0.310 1.00 0.00 H new ATOM 0 HA THR A 22 -3.053 -10.013 -1.968 1.00 0.00 H new ATOM 0 HB THR A 22 -4.744 -10.611 -0.388 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.769 -8.501 0.882 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.564 -12.053 1.229 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.785 -12.151 -0.368 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.047 -11.175 0.924 1.00 0.00 H new ATOM 306 N ARG A 23 -4.345 -8.059 -2.494 1.00 0.00 N ATOM 307 CA ARG A 23 -5.025 -6.845 -2.915 1.00 0.00 C ATOM 308 C ARG A 23 -5.856 -6.276 -1.764 1.00 0.00 C ATOM 309 O ARG A 23 -5.815 -5.075 -1.498 1.00 0.00 O ATOM 310 CB ARG A 23 -5.940 -7.114 -4.112 1.00 0.00 C ATOM 311 CG ARG A 23 -6.596 -5.821 -4.601 1.00 0.00 C ATOM 312 CD ARG A 23 -7.138 -5.985 -6.023 1.00 0.00 C ATOM 313 NE ARG A 23 -8.144 -4.938 -6.305 1.00 0.00 N ATOM 314 CZ ARG A 23 -8.836 -4.849 -7.449 1.00 0.00 C ATOM 315 NH1 ARG A 23 -8.635 -5.745 -8.425 1.00 0.00 N ATOM 316 NH2 ARG A 23 -9.730 -3.865 -7.617 1.00 0.00 N ATOM 0 H ARG A 23 -4.405 -8.833 -3.156 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.264 -6.123 -3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.364 -7.563 -4.921 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.710 -7.833 -3.832 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.408 -5.544 -3.928 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.870 -5.009 -4.576 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.321 -5.919 -6.742 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.586 -6.972 -6.139 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.322 -4.240 -5.583 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.955 -6.495 -8.297 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.162 -5.677 -9.296 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.884 -3.183 -6.874 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.257 -3.798 -8.488 1.00 0.00 H new ATOM 330 N GLU A 24 -6.591 -7.164 -1.111 1.00 0.00 N ATOM 331 CA GLU A 24 -7.430 -6.765 0.006 1.00 0.00 C ATOM 332 C GLU A 24 -6.675 -5.797 0.919 1.00 0.00 C ATOM 333 O GLU A 24 -7.087 -4.651 1.091 1.00 0.00 O ATOM 334 CB GLU A 24 -7.920 -7.986 0.788 1.00 0.00 C ATOM 335 CG GLU A 24 -9.438 -8.140 0.669 1.00 0.00 C ATOM 336 CD GLU A 24 -9.861 -9.593 0.896 1.00 0.00 C ATOM 337 OE1 GLU A 24 -9.495 -10.130 1.963 1.00 0.00 O ATOM 338 OE2 GLU A 24 -10.540 -10.133 -0.004 1.00 0.00 O ATOM 0 H GLU A 24 -6.623 -8.159 -1.334 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.306 -6.252 -0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.429 -8.884 0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.642 -7.886 1.837 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.931 -7.496 1.397 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.764 -7.812 -0.318 1.00 0.00 H new ATOM 345 N HIS A 25 -5.582 -6.293 1.479 1.00 0.00 N ATOM 346 CA HIS A 25 -4.764 -5.487 2.370 1.00 0.00 C ATOM 347 C HIS A 25 -4.158 -4.318 1.591 1.00 0.00 C ATOM 348 O HIS A 25 -4.335 -3.159 1.965 1.00 0.00 O ATOM 349 CB HIS A 25 -3.708 -6.347 3.066 1.00 0.00 C ATOM 350 CG HIS A 25 -3.320 -5.850 4.439 1.00 0.00 C ATOM 351 ND1 HIS A 25 -2.104 -5.243 4.699 1.00 0.00 N ATOM 352 CD2 HIS A 25 -3.998 -5.877 5.621 1.00 0.00 C ATOM 353 CE1 HIS A 25 -2.063 -4.923 5.984 1.00 0.00 C ATOM 354 NE2 HIS A 25 -3.238 -5.317 6.554 1.00 0.00 N ATOM 0 H HIS A 25 -5.243 -7.244 1.333 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.386 -5.068 3.162 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.084 -7.367 3.152 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.817 -6.388 2.440 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.986 -6.285 5.773 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.243 -4.436 6.491 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.491 -5.200 7.535 1.00 0.00 H new ATOM 362 N ALA A 26 -3.454 -4.662 0.523 1.00 0.00 N ATOM 363 CA ALA A 26 -2.820 -3.655 -0.312 1.00 0.00 C ATOM 364 C ALA A 26 -3.765 -2.464 -0.473 1.00 0.00 C ATOM 365 O ALA A 26 -3.385 -1.324 -0.208 1.00 0.00 O ATOM 366 CB ALA A 26 -2.430 -4.277 -1.654 1.00 0.00 C ATOM 0 H ALA A 26 -3.308 -5.624 0.216 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.906 -3.289 0.155 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.955 -3.522 -2.280 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.735 -5.099 -1.486 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.323 -4.653 -2.154 1.00 0.00 H new ATOM 372 N MET A 27 -4.980 -2.767 -0.907 1.00 0.00 N ATOM 373 CA MET A 27 -5.983 -1.735 -1.107 1.00 0.00 C ATOM 374 C MET A 27 -6.193 -0.920 0.170 1.00 0.00 C ATOM 375 O MET A 27 -5.973 0.291 0.182 1.00 0.00 O ATOM 376 CB MET A 27 -7.305 -2.382 -1.524 1.00 0.00 C ATOM 377 CG MET A 27 -7.568 -2.180 -3.018 1.00 0.00 C ATOM 378 SD MET A 27 -8.251 -0.556 -3.303 1.00 0.00 S ATOM 379 CE MET A 27 -8.318 -0.557 -5.087 1.00 0.00 C ATOM 0 H MET A 27 -5.292 -3.713 -1.126 1.00 0.00 H new ATOM 0 HA MET A 27 -5.635 -1.063 -1.891 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.280 -3.448 -1.296 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.123 -1.952 -0.946 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.640 -2.297 -3.578 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.257 -2.942 -3.381 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.724 0.392 -5.436 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.314 -0.692 -5.489 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.957 -1.372 -5.427 1.00 0.00 H new ATOM 389 N GLU A 28 -6.616 -1.616 1.215 1.00 0.00 N ATOM 390 CA GLU A 28 -6.858 -0.972 2.495 1.00 0.00 C ATOM 391 C GLU A 28 -5.627 -0.173 2.928 1.00 0.00 C ATOM 392 O GLU A 28 -5.751 0.956 3.402 1.00 0.00 O ATOM 393 CB GLU A 28 -7.249 -1.998 3.560 1.00 0.00 C ATOM 394 CG GLU A 28 -7.578 -1.312 4.888 1.00 0.00 C ATOM 395 CD GLU A 28 -8.971 -0.680 4.847 1.00 0.00 C ATOM 396 OE1 GLU A 28 -9.055 0.479 4.389 1.00 0.00 O ATOM 397 OE2 GLU A 28 -9.920 -1.372 5.276 1.00 0.00 O ATOM 0 H GLU A 28 -6.797 -2.620 1.201 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.693 -0.281 2.380 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -8.111 -2.571 3.219 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.433 -2.706 3.705 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.528 -2.038 5.699 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.833 -0.545 5.100 1.00 0.00 H new ATOM 404 N ALA A 29 -4.468 -0.789 2.751 1.00 0.00 N ATOM 405 CA ALA A 29 -3.216 -0.149 3.117 1.00 0.00 C ATOM 406 C ALA A 29 -3.176 1.261 2.525 1.00 0.00 C ATOM 407 O ALA A 29 -3.250 2.247 3.256 1.00 0.00 O ATOM 408 CB ALA A 29 -2.044 -1.013 2.647 1.00 0.00 C ATOM 0 H ALA A 29 -4.369 -1.725 2.359 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.136 -0.053 4.200 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.105 -0.533 2.922 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.102 -1.993 3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.089 -1.129 1.564 1.00 0.00 H new ATOM 414 N LEU A 30 -3.059 1.311 1.206 1.00 0.00 N ATOM 415 CA LEU A 30 -3.008 2.584 0.507 1.00 0.00 C ATOM 416 C LEU A 30 -4.081 3.515 1.075 1.00 0.00 C ATOM 417 O LEU A 30 -3.768 4.596 1.574 1.00 0.00 O ATOM 418 CB LEU A 30 -3.117 2.370 -1.004 1.00 0.00 C ATOM 419 CG LEU A 30 -1.801 2.119 -1.742 1.00 0.00 C ATOM 420 CD1 LEU A 30 -2.003 1.154 -2.912 1.00 0.00 C ATOM 421 CD2 LEU A 30 -1.164 3.436 -2.190 1.00 0.00 C ATOM 0 H LEU A 30 -2.998 0.491 0.603 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.045 3.069 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.779 1.523 -1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.595 3.247 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.107 1.644 -1.049 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.052 0.993 -3.419 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.380 0.202 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.721 1.578 -3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.230 3.229 -2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.846 3.961 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.962 4.058 -1.318 1.00 0.00 H new ATOM 433 N LEU A 31 -5.323 3.064 0.980 1.00 0.00 N ATOM 434 CA LEU A 31 -6.443 3.844 1.478 1.00 0.00 C ATOM 435 C LEU A 31 -6.114 4.364 2.879 1.00 0.00 C ATOM 436 O LEU A 31 -6.099 5.572 3.109 1.00 0.00 O ATOM 437 CB LEU A 31 -7.735 3.027 1.413 1.00 0.00 C ATOM 438 CG LEU A 31 -8.334 2.828 0.019 1.00 0.00 C ATOM 439 CD1 LEU A 31 -8.747 1.371 -0.197 1.00 0.00 C ATOM 440 CD2 LEU A 31 -9.494 3.795 -0.222 1.00 0.00 C ATOM 0 H LEU A 31 -5.578 2.168 0.565 1.00 0.00 H new ATOM 0 HA LEU A 31 -6.612 4.716 0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.543 2.046 1.848 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.481 3.514 2.041 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.566 3.057 -0.719 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.170 1.257 -1.195 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.874 0.727 -0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.492 1.090 0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.902 3.633 -1.220 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.273 3.622 0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.136 4.821 -0.139 1.00 0.00 H new ATOM 452 N ASN A 32 -5.858 3.425 3.779 1.00 0.00 N ATOM 453 CA ASN A 32 -5.530 3.774 5.151 1.00 0.00 C ATOM 454 C ASN A 32 -4.386 4.791 5.155 1.00 0.00 C ATOM 455 O ASN A 32 -4.530 5.890 5.689 1.00 0.00 O ATOM 456 CB ASN A 32 -5.071 2.544 5.937 1.00 0.00 C ATOM 457 CG ASN A 32 -6.230 1.937 6.730 1.00 0.00 C ATOM 458 OD1 ASN A 32 -6.186 1.804 7.942 1.00 0.00 O ATOM 459 ND2 ASN A 32 -7.268 1.576 5.980 1.00 0.00 N ATOM 0 H ASN A 32 -5.871 2.424 3.585 1.00 0.00 H new ATOM 0 HA ASN A 32 -6.425 4.187 5.617 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.666 1.800 5.251 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.266 2.822 6.617 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.091 1.160 6.415 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.240 1.715 4.970 1.00 0.00 H new ATOM 466 N THR A 33 -3.277 4.388 4.554 1.00 0.00 N ATOM 467 CA THR A 33 -2.109 5.250 4.481 1.00 0.00 C ATOM 468 C THR A 33 -2.362 6.410 3.515 1.00 0.00 C ATOM 469 O THR A 33 -3.492 6.877 3.383 1.00 0.00 O ATOM 470 CB THR A 33 -0.907 4.387 4.093 1.00 0.00 C ATOM 471 OG1 THR A 33 -1.143 4.058 2.727 1.00 0.00 O ATOM 472 CG2 THR A 33 -0.903 3.034 4.807 1.00 0.00 C ATOM 0 H THR A 33 -3.162 3.476 4.113 1.00 0.00 H new ATOM 0 HA THR A 33 -1.897 5.712 5.446 1.00 0.00 H new ATOM 0 HB THR A 33 0.014 4.922 4.324 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.933 3.482 2.661 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.029 2.461 4.496 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.869 3.192 5.885 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.808 2.484 4.549 1.00 0.00 H new ATOM 480 N SER A 34 -1.291 6.841 2.866 1.00 0.00 N ATOM 481 CA SER A 34 -1.382 7.937 1.916 1.00 0.00 C ATOM 482 C SER A 34 -0.212 7.876 0.933 1.00 0.00 C ATOM 483 O SER A 34 -0.400 8.037 -0.272 1.00 0.00 O ATOM 484 CB SER A 34 -1.402 9.288 2.635 1.00 0.00 C ATOM 485 OG SER A 34 -2.118 10.274 1.897 1.00 0.00 O ATOM 0 H SER A 34 -0.355 6.451 2.979 1.00 0.00 H new ATOM 0 HA SER A 34 -2.317 7.835 1.364 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.858 9.169 3.618 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.379 9.628 2.797 1.00 0.00 H new ATOM 0 HG SER A 34 -2.110 11.121 2.389 1.00 0.00 H new ATOM 491 N THR A 35 0.971 7.643 1.483 1.00 0.00 N ATOM 492 CA THR A 35 2.171 7.559 0.669 1.00 0.00 C ATOM 493 C THR A 35 2.576 6.097 0.465 1.00 0.00 C ATOM 494 O THR A 35 2.000 5.199 1.077 1.00 0.00 O ATOM 495 CB THR A 35 3.257 8.402 1.339 1.00 0.00 C ATOM 496 OG1 THR A 35 3.242 7.972 2.698 1.00 0.00 O ATOM 497 CG2 THR A 35 2.885 9.885 1.413 1.00 0.00 C ATOM 0 H THR A 35 1.124 7.510 2.483 1.00 0.00 H new ATOM 0 HA THR A 35 1.999 7.959 -0.330 1.00 0.00 H new ATOM 0 HB THR A 35 4.193 8.289 0.792 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.128 8.108 3.094 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.690 10.438 1.897 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.733 10.273 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.967 10.002 1.989 1.00 0.00 H new ATOM 505 N MET A 36 3.564 5.905 -0.396 1.00 0.00 N ATOM 506 CA MET A 36 4.053 4.568 -0.688 1.00 0.00 C ATOM 507 C MET A 36 4.717 3.946 0.542 1.00 0.00 C ATOM 508 O MET A 36 4.302 2.886 1.006 1.00 0.00 O ATOM 509 CB MET A 36 5.062 4.633 -1.836 1.00 0.00 C ATOM 510 CG MET A 36 5.542 3.232 -2.224 1.00 0.00 C ATOM 511 SD MET A 36 6.274 3.267 -3.851 1.00 0.00 S ATOM 512 CE MET A 36 5.722 1.687 -4.472 1.00 0.00 C ATOM 0 H MET A 36 4.039 6.653 -0.901 1.00 0.00 H new ATOM 0 HA MET A 36 3.205 3.945 -0.973 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.605 5.117 -2.699 1.00 0.00 H new ATOM 0 HB3 MET A 36 5.915 5.245 -1.541 1.00 0.00 H new ATOM 0 HG2 MET A 36 6.270 2.873 -1.496 1.00 0.00 H new ATOM 0 HG3 MET A 36 4.705 2.534 -2.208 1.00 0.00 H new ATOM 0 HE1 MET A 36 6.485 1.267 -5.127 1.00 0.00 H new ATOM 0 HE2 MET A 36 5.547 1.009 -3.637 1.00 0.00 H new ATOM 0 HE3 MET A 36 4.796 1.819 -5.032 1.00 0.00 H new ATOM 522 N GLU A 37 5.737 4.633 1.035 1.00 0.00 N ATOM 523 CA GLU A 37 6.463 4.162 2.202 1.00 0.00 C ATOM 524 C GLU A 37 5.491 3.583 3.233 1.00 0.00 C ATOM 525 O GLU A 37 5.646 2.441 3.664 1.00 0.00 O ATOM 526 CB GLU A 37 7.306 5.283 2.813 1.00 0.00 C ATOM 527 CG GLU A 37 8.778 5.136 2.422 1.00 0.00 C ATOM 528 CD GLU A 37 9.306 6.421 1.780 1.00 0.00 C ATOM 529 OE1 GLU A 37 9.014 6.617 0.581 1.00 0.00 O ATOM 530 OE2 GLU A 37 9.989 7.178 2.504 1.00 0.00 O ATOM 0 H GLU A 37 6.078 5.513 0.647 1.00 0.00 H new ATOM 0 HA GLU A 37 7.144 3.371 1.888 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.931 6.250 2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.211 5.264 3.899 1.00 0.00 H new ATOM 0 HG2 GLU A 37 9.370 4.897 3.305 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.892 4.304 1.727 1.00 0.00 H new ATOM 537 N GLN A 38 4.512 4.397 3.598 1.00 0.00 N ATOM 538 CA GLN A 38 3.515 3.980 4.570 1.00 0.00 C ATOM 539 C GLN A 38 2.875 2.658 4.140 1.00 0.00 C ATOM 540 O GLN A 38 2.802 1.715 4.927 1.00 0.00 O ATOM 541 CB GLN A 38 2.455 5.064 4.768 1.00 0.00 C ATOM 542 CG GLN A 38 3.062 6.316 5.405 1.00 0.00 C ATOM 543 CD GLN A 38 1.982 7.358 5.704 1.00 0.00 C ATOM 544 OE1 GLN A 38 1.018 7.106 6.409 1.00 0.00 O ATOM 545 NE2 GLN A 38 2.196 8.538 5.131 1.00 0.00 N ATOM 0 H GLN A 38 4.387 5.343 3.238 1.00 0.00 H new ATOM 0 HA GLN A 38 4.012 3.826 5.528 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.009 5.321 3.807 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.653 4.682 5.400 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.577 6.046 6.327 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.809 6.743 4.736 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.024 8.681 4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.532 9.300 5.270 1.00 0.00 H new ATOM 554 N ALA A 39 2.428 2.632 2.894 1.00 0.00 N ATOM 555 CA ALA A 39 1.796 1.442 2.350 1.00 0.00 C ATOM 556 C ALA A 39 2.630 0.214 2.718 1.00 0.00 C ATOM 557 O ALA A 39 2.100 -0.769 3.235 1.00 0.00 O ATOM 558 CB ALA A 39 1.626 1.599 0.837 1.00 0.00 C ATOM 0 H ALA A 39 2.491 3.416 2.245 1.00 0.00 H new ATOM 0 HA ALA A 39 0.802 1.306 2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.152 0.706 0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.002 2.468 0.629 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.603 1.735 0.373 1.00 0.00 H new ATOM 564 N THR A 40 3.922 0.309 2.438 1.00 0.00 N ATOM 565 CA THR A 40 4.834 -0.782 2.734 1.00 0.00 C ATOM 566 C THR A 40 4.658 -1.248 4.181 1.00 0.00 C ATOM 567 O THR A 40 4.363 -2.416 4.429 1.00 0.00 O ATOM 568 CB THR A 40 6.254 -0.310 2.416 1.00 0.00 C ATOM 569 OG1 THR A 40 6.105 0.470 1.233 1.00 0.00 O ATOM 570 CG2 THR A 40 7.173 -1.458 1.993 1.00 0.00 C ATOM 0 H THR A 40 4.358 1.125 2.009 1.00 0.00 H new ATOM 0 HA THR A 40 4.620 -1.655 2.117 1.00 0.00 H new ATOM 0 HB THR A 40 6.674 0.187 3.290 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.979 0.817 0.958 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.168 -1.068 1.779 1.00 0.00 H new ATOM 0 HG22 THR A 40 7.236 -2.190 2.799 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.771 -1.936 1.100 1.00 0.00 H new ATOM 578 N GLU A 41 4.845 -0.310 5.097 1.00 0.00 N ATOM 579 CA GLU A 41 4.711 -0.610 6.513 1.00 0.00 C ATOM 580 C GLU A 41 3.433 -1.413 6.766 1.00 0.00 C ATOM 581 O GLU A 41 3.492 -2.547 7.239 1.00 0.00 O ATOM 582 CB GLU A 41 4.728 0.672 7.349 1.00 0.00 C ATOM 583 CG GLU A 41 5.107 0.374 8.801 1.00 0.00 C ATOM 584 CD GLU A 41 6.054 1.443 9.350 1.00 0.00 C ATOM 585 OE1 GLU A 41 5.531 2.458 9.858 1.00 0.00 O ATOM 586 OE2 GLU A 41 7.280 1.220 9.249 1.00 0.00 O ATOM 0 H GLU A 41 5.088 0.658 4.887 1.00 0.00 H new ATOM 0 HA GLU A 41 5.564 -1.215 6.819 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.438 1.380 6.922 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.747 1.146 7.315 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.207 0.331 9.414 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.582 -0.605 8.863 1.00 0.00 H new ATOM 593 N TYR A 42 2.308 -0.793 6.440 1.00 0.00 N ATOM 594 CA TYR A 42 1.019 -1.436 6.626 1.00 0.00 C ATOM 595 C TYR A 42 1.087 -2.919 6.257 1.00 0.00 C ATOM 596 O TYR A 42 0.794 -3.782 7.083 1.00 0.00 O ATOM 597 CB TYR A 42 0.054 -0.729 5.673 1.00 0.00 C ATOM 598 CG TYR A 42 -1.409 -1.141 5.850 1.00 0.00 C ATOM 599 CD1 TYR A 42 -1.914 -2.213 5.144 1.00 0.00 C ATOM 600 CD2 TYR A 42 -2.224 -0.439 6.715 1.00 0.00 C ATOM 601 CE1 TYR A 42 -3.291 -2.601 5.310 1.00 0.00 C ATOM 602 CE2 TYR A 42 -3.601 -0.827 6.882 1.00 0.00 C ATOM 603 CZ TYR A 42 -4.066 -1.888 6.171 1.00 0.00 C ATOM 604 OH TYR A 42 -5.367 -2.254 6.328 1.00 0.00 O ATOM 0 H TYR A 42 2.263 0.148 6.048 1.00 0.00 H new ATOM 0 HA TYR A 42 0.703 -1.368 7.667 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.138 0.348 5.820 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.357 -0.935 4.646 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.277 -2.762 4.466 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.829 0.401 7.267 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.699 -3.439 4.764 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -4.249 -0.287 7.557 1.00 0.00 H new ATOM 0 HH TYR A 42 -5.799 -1.657 6.974 1.00 0.00 H new ATOM 614 N LEU A 43 1.475 -3.170 5.016 1.00 0.00 N ATOM 615 CA LEU A 43 1.586 -4.534 4.527 1.00 0.00 C ATOM 616 C LEU A 43 2.639 -5.281 5.347 1.00 0.00 C ATOM 617 O LEU A 43 2.355 -6.332 5.919 1.00 0.00 O ATOM 618 CB LEU A 43 1.858 -4.543 3.022 1.00 0.00 C ATOM 619 CG LEU A 43 0.689 -4.129 2.125 1.00 0.00 C ATOM 620 CD1 LEU A 43 1.170 -3.253 0.967 1.00 0.00 C ATOM 621 CD2 LEU A 43 -0.086 -5.353 1.635 1.00 0.00 C ATOM 0 H LEU A 43 1.717 -2.452 4.334 1.00 0.00 H new ATOM 0 HA LEU A 43 0.643 -5.064 4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.697 -3.877 2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.172 -5.547 2.736 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.001 -3.528 2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.320 -2.973 0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.642 -2.354 1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.891 -3.807 0.367 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.911 -5.031 1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.580 -6.001 1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.480 -5.901 2.491 1.00 0.00 H new ATOM 633 N LEU A 44 3.834 -4.709 5.379 1.00 0.00 N ATOM 634 CA LEU A 44 4.931 -5.308 6.120 1.00 0.00 C ATOM 635 C LEU A 44 4.421 -5.784 7.482 1.00 0.00 C ATOM 636 O LEU A 44 4.585 -6.951 7.836 1.00 0.00 O ATOM 637 CB LEU A 44 6.109 -4.336 6.211 1.00 0.00 C ATOM 638 CG LEU A 44 7.142 -4.428 5.085 1.00 0.00 C ATOM 639 CD1 LEU A 44 8.189 -3.319 5.210 1.00 0.00 C ATOM 640 CD2 LEU A 44 7.781 -5.817 5.040 1.00 0.00 C ATOM 0 H LEU A 44 4.066 -3.837 4.904 1.00 0.00 H new ATOM 0 HA LEU A 44 5.310 -6.186 5.596 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.715 -3.320 6.234 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.619 -4.502 7.160 1.00 0.00 H new ATOM 0 HG LEU A 44 6.627 -4.279 4.136 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.911 -3.407 4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 44 7.698 -2.347 5.155 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.705 -3.412 6.166 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.511 -5.856 4.231 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.279 -6.019 5.988 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.009 -6.567 4.868 1.00 0.00 H new