USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 279 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 24 HIS : no HD1:sc= -1.64 K(o=-2.5,f=-3.3!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.811 USER MOD Single : A 19 MET CE :methyl -101:sc= -0.219 (180deg=-1.49!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 63:sc= 0.345 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc=-0.00927 USER MOD Single : A 46 HIS : no HD1:sc= -0.341 X(o=-0.34,f=0.079) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.244 2.270 1.407 1.00 0.00 N ATOM 114 CA LEU A 12 -8.948 2.335 2.074 1.00 0.00 C ATOM 115 C LEU A 12 -8.138 3.526 1.573 1.00 0.00 C ATOM 116 O LEU A 12 -7.234 4.008 2.257 1.00 0.00 O ATOM 117 CB LEU A 12 -8.168 1.040 1.843 1.00 0.00 C ATOM 118 CG LEU A 12 -8.928 -0.259 2.112 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.312 -1.410 1.332 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.942 -0.569 3.602 1.00 0.00 C ATOM 0 HA LEU A 12 -9.122 2.461 3.143 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.822 1.027 0.809 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.281 1.056 2.476 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.957 -0.131 1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.866 -2.326 1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.354 -1.190 0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.273 -1.540 1.635 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.487 -1.497 3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.918 -0.677 3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.431 0.244 4.138 1.00 0.00 H new ATOM 132 N LEU A 13 -8.469 3.999 0.376 1.00 0.00 N ATOM 133 CA LEU A 13 -7.774 5.136 -0.217 1.00 0.00 C ATOM 134 C LEU A 13 -8.147 6.433 0.494 1.00 0.00 C ATOM 135 O LEU A 13 -7.336 7.354 0.591 1.00 0.00 O ATOM 136 CB LEU A 13 -8.107 5.243 -1.706 1.00 0.00 C ATOM 137 CG LEU A 13 -7.364 4.279 -2.631 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.927 4.734 -2.833 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.404 2.865 -2.071 1.00 0.00 C ATOM 0 H LEU A 13 -9.215 3.612 -0.203 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.702 4.975 -0.102 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.178 5.082 -1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.898 6.262 -2.032 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.863 4.279 -3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.414 4.036 -3.494 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.920 5.728 -3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.416 4.764 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.870 2.192 -2.743 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.930 2.849 -1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.440 2.539 -1.979 1.00 0.00 H new ATOM 151 N GLU A 14 -9.378 6.496 0.992 1.00 0.00 N ATOM 152 CA GLU A 14 -9.857 7.680 1.695 1.00 0.00 C ATOM 153 C GLU A 14 -8.789 8.220 2.641 1.00 0.00 C ATOM 154 O GLU A 14 -8.353 9.367 2.537 1.00 0.00 O ATOM 155 CB GLU A 14 -11.131 7.355 2.479 1.00 0.00 C ATOM 156 CG GLU A 14 -12.409 7.652 1.713 1.00 0.00 C ATOM 157 CD GLU A 14 -13.624 7.732 2.616 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.542 8.404 3.665 1.00 0.00 O ATOM 159 OE2 GLU A 14 -14.659 7.122 2.273 1.00 0.00 O ATOM 0 H GLU A 14 -10.061 5.742 0.922 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.081 8.446 0.952 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.119 6.300 2.754 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.132 7.927 3.407 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.296 8.594 1.177 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.568 6.876 0.964 1.00 0.00 H new ATOM 166 N PRO A 15 -8.356 7.375 3.589 1.00 0.00 N ATOM 167 CA PRO A 15 -7.334 7.745 4.573 1.00 0.00 C ATOM 168 C PRO A 15 -5.954 7.901 3.944 1.00 0.00 C ATOM 169 O PRO A 15 -5.197 8.806 4.298 1.00 0.00 O ATOM 170 CB PRO A 15 -7.345 6.570 5.554 1.00 0.00 C ATOM 171 CG PRO A 15 -7.854 5.417 4.759 1.00 0.00 C ATOM 172 CD PRO A 15 -8.831 5.994 3.773 1.00 0.00 C ATOM 0 HA PRO A 15 -7.545 8.708 5.038 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.347 6.371 5.945 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.988 6.775 6.410 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.039 4.906 4.247 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.337 4.682 5.403 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.829 5.440 2.834 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.851 5.968 4.156 1.00 0.00 H new ATOM 180 N LEU A 16 -5.632 7.014 3.008 1.00 0.00 N ATOM 181 CA LEU A 16 -4.342 7.054 2.329 1.00 0.00 C ATOM 182 C LEU A 16 -4.277 8.223 1.351 1.00 0.00 C ATOM 183 O LEU A 16 -3.202 8.585 0.870 1.00 0.00 O ATOM 184 CB LEU A 16 -4.093 5.740 1.586 1.00 0.00 C ATOM 185 CG LEU A 16 -4.029 4.481 2.453 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.717 3.261 1.600 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.990 4.644 3.553 1.00 0.00 C ATOM 0 H LEU A 16 -6.246 6.259 2.703 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.567 7.191 3.083 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.883 5.608 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.155 5.828 1.038 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.003 4.334 2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.675 2.375 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.496 3.133 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.755 3.399 1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.958 3.739 4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.011 4.816 3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.256 5.494 4.182 1.00 0.00 H new ATOM 199 N LEU A 17 -5.432 8.812 1.063 1.00 0.00 N ATOM 200 CA LEU A 17 -5.507 9.942 0.145 1.00 0.00 C ATOM 201 C LEU A 17 -5.502 11.264 0.906 1.00 0.00 C ATOM 202 O LEU A 17 -4.776 12.193 0.552 1.00 0.00 O ATOM 203 CB LEU A 17 -6.767 9.842 -0.717 1.00 0.00 C ATOM 204 CG LEU A 17 -6.745 8.780 -1.817 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.116 8.653 -2.463 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.690 9.116 -2.861 1.00 0.00 C ATOM 0 H LEU A 17 -6.330 8.525 1.452 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.629 9.912 -0.500 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.616 9.641 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -6.944 10.813 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.489 7.821 -1.366 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.081 7.893 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.848 8.366 -1.709 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.402 9.609 -2.901 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.688 8.350 -3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.916 10.084 -3.308 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.709 9.155 -2.387 1.00 0.00 H new ATOM 218 N ALA A 18 -6.314 11.340 1.955 1.00 0.00 N ATOM 219 CA ALA A 18 -6.400 12.546 2.769 1.00 0.00 C ATOM 220 C ALA A 18 -5.070 12.841 3.455 1.00 0.00 C ATOM 221 O ALA A 18 -4.807 13.974 3.857 1.00 0.00 O ATOM 222 CB ALA A 18 -7.509 12.407 3.802 1.00 0.00 C ATOM 0 H ALA A 18 -6.922 10.580 2.261 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.633 13.383 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.562 13.315 4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.461 12.251 3.295 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.299 11.555 4.449 1.00 0.00 H new ATOM 228 N MET A 19 -4.236 11.815 3.584 1.00 0.00 N ATOM 229 CA MET A 19 -2.933 11.966 4.221 1.00 0.00 C ATOM 230 C MET A 19 -1.951 12.669 3.289 1.00 0.00 C ATOM 231 O MET A 19 -1.016 13.329 3.741 1.00 0.00 O ATOM 232 CB MET A 19 -2.378 10.599 4.628 1.00 0.00 C ATOM 233 CG MET A 19 -3.116 9.968 5.797 1.00 0.00 C ATOM 234 SD MET A 19 -2.405 10.418 7.392 1.00 0.00 S ATOM 235 CE MET A 19 -1.817 8.825 7.962 1.00 0.00 C ATOM 0 H MET A 19 -4.439 10.871 3.256 1.00 0.00 H new ATOM 0 HA MET A 19 -3.062 12.578 5.114 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.427 9.926 3.772 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.325 10.706 4.889 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.161 10.275 5.770 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.100 8.883 5.689 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.521 8.415 8.687 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.731 8.144 7.115 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.841 8.944 8.432 1.00 0.00 H new ATOM 245 N GLY A 20 -2.169 12.522 1.986 1.00 0.00 N ATOM 246 CA GLY A 20 -1.295 13.148 1.012 1.00 0.00 C ATOM 247 C GLY A 20 -0.841 12.183 -0.066 1.00 0.00 C ATOM 248 O GLY A 20 -0.528 12.592 -1.184 1.00 0.00 O ATOM 0 H GLY A 20 -2.936 11.980 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.814 13.987 0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.422 13.556 1.521 1.00 0.00 H new ATOM 252 N PHE A 21 -0.804 10.898 0.271 1.00 0.00 N ATOM 253 CA PHE A 21 -0.383 9.872 -0.675 1.00 0.00 C ATOM 254 C PHE A 21 -1.398 9.724 -1.805 1.00 0.00 C ATOM 255 O PHE A 21 -2.610 9.755 -1.593 1.00 0.00 O ATOM 256 CB PHE A 21 -0.201 8.532 0.040 1.00 0.00 C ATOM 257 CG PHE A 21 0.451 8.655 1.388 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.831 8.657 1.506 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.316 8.769 2.536 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.434 8.770 2.744 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.281 8.883 3.777 1.00 0.00 C ATOM 262 CZ PHE A 21 1.658 8.884 3.881 1.00 0.00 C ATOM 0 H PHE A 21 -1.061 10.543 1.192 1.00 0.00 H new ATOM 0 HA PHE A 21 0.571 10.179 -1.104 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.175 8.057 0.158 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.400 7.874 -0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.443 8.569 0.620 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.393 8.769 2.460 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.511 8.769 2.823 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.328 8.971 4.664 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.127 8.974 4.850 1.00 0.00 H new ATOM 272 N PRO A 22 -0.892 9.560 -3.037 1.00 0.00 N ATOM 273 CA PRO A 22 -1.736 9.405 -4.225 1.00 0.00 C ATOM 274 C PRO A 22 -2.471 8.069 -4.243 1.00 0.00 C ATOM 275 O PRO A 22 -2.570 7.390 -3.221 1.00 0.00 O ATOM 276 CB PRO A 22 -0.736 9.481 -5.382 1.00 0.00 C ATOM 277 CG PRO A 22 0.560 9.045 -4.792 1.00 0.00 C ATOM 278 CD PRO A 22 0.543 9.513 -3.363 1.00 0.00 C ATOM 0 HA PRO A 22 -2.520 10.161 -4.270 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.034 8.833 -6.206 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.669 10.493 -5.781 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.669 7.962 -4.847 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.401 9.478 -5.334 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.081 8.827 -2.709 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.012 10.491 -3.255 1.00 0.00 H new ATOM 286 N VAL A 23 -2.985 7.698 -5.411 1.00 0.00 N ATOM 287 CA VAL A 23 -3.710 6.442 -5.563 1.00 0.00 C ATOM 288 C VAL A 23 -2.762 5.296 -5.898 1.00 0.00 C ATOM 289 O VAL A 23 -2.685 4.306 -5.170 1.00 0.00 O ATOM 290 CB VAL A 23 -4.784 6.543 -6.662 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.258 5.158 -7.075 1.00 0.00 C ATOM 292 CG2 VAL A 23 -5.952 7.396 -6.189 1.00 0.00 C ATOM 0 H VAL A 23 -2.913 8.249 -6.266 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.195 6.240 -4.608 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.342 7.024 -7.534 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.017 5.250 -7.852 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.414 4.584 -7.458 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.683 4.647 -6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.701 7.457 -6.978 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.396 6.945 -5.301 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.597 8.398 -5.948 1.00 0.00 H new ATOM 302 N HIS A 24 -2.040 5.438 -7.005 1.00 0.00 N ATOM 303 CA HIS A 24 -1.094 4.415 -7.437 1.00 0.00 C ATOM 304 C HIS A 24 -0.200 3.978 -6.280 1.00 0.00 C ATOM 305 O HIS A 24 0.151 2.804 -6.161 1.00 0.00 O ATOM 306 CB HIS A 24 -0.237 4.937 -8.590 1.00 0.00 C ATOM 307 CG HIS A 24 -0.015 6.418 -8.549 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.424 7.268 -9.554 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.576 7.199 -7.615 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.093 8.508 -9.241 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.515 8.493 -8.068 1.00 0.00 N ATOM 0 H HIS A 24 -2.092 6.251 -7.619 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.663 3.551 -7.780 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.729 4.432 -8.571 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.715 4.676 -9.534 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.014 6.866 -6.686 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.286 9.385 -9.842 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.880 9.310 -7.579 1.00 0.00 H new ATOM 320 N THR A 25 0.167 4.932 -5.429 1.00 0.00 N ATOM 321 CA THR A 25 1.021 4.646 -4.284 1.00 0.00 C ATOM 322 C THR A 25 0.248 3.918 -3.189 1.00 0.00 C ATOM 323 O THR A 25 0.609 2.810 -2.795 1.00 0.00 O ATOM 324 CB THR A 25 1.625 5.937 -3.698 1.00 0.00 C ATOM 325 OG1 THR A 25 2.418 6.600 -4.689 1.00 0.00 O ATOM 326 CG2 THR A 25 2.481 5.629 -2.479 1.00 0.00 C ATOM 0 H THR A 25 -0.114 5.909 -5.512 1.00 0.00 H new ATOM 0 HA THR A 25 1.827 4.006 -4.643 1.00 0.00 H new ATOM 0 HB THR A 25 0.807 6.589 -3.392 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.797 7.420 -4.310 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.897 6.555 -2.083 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.868 5.151 -1.715 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.293 4.960 -2.764 1.00 0.00 H new ATOM 334 N ALA A 26 -0.816 4.548 -2.704 1.00 0.00 N ATOM 335 CA ALA A 26 -1.641 3.959 -1.657 1.00 0.00 C ATOM 336 C ALA A 26 -2.015 2.520 -1.997 1.00 0.00 C ATOM 337 O ALA A 26 -2.080 1.660 -1.118 1.00 0.00 O ATOM 338 CB ALA A 26 -2.894 4.794 -1.439 1.00 0.00 C ATOM 0 H ALA A 26 -1.127 5.467 -3.019 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.060 3.948 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.501 4.342 -0.654 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.611 5.804 -1.143 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.469 4.835 -2.364 1.00 0.00 H new ATOM 344 N LEU A 27 -2.260 2.265 -3.277 1.00 0.00 N ATOM 345 CA LEU A 27 -2.628 0.929 -3.735 1.00 0.00 C ATOM 346 C LEU A 27 -1.474 -0.049 -3.543 1.00 0.00 C ATOM 347 O LEU A 27 -1.662 -1.158 -3.042 1.00 0.00 O ATOM 348 CB LEU A 27 -3.039 0.968 -5.207 1.00 0.00 C ATOM 349 CG LEU A 27 -4.272 1.809 -5.538 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.189 2.344 -6.959 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.542 0.993 -5.347 1.00 0.00 C ATOM 0 H LEU A 27 -2.211 2.965 -4.017 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.473 0.587 -3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.199 1.348 -5.788 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.221 -0.054 -5.540 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.303 2.657 -4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.076 2.940 -7.176 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.300 2.966 -7.062 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.132 1.510 -7.659 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.409 1.608 -5.587 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.519 0.125 -6.006 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.609 0.661 -4.311 1.00 0.00 H new ATOM 363 N LYS A 28 -0.278 0.369 -3.942 1.00 0.00 N ATOM 364 CA LYS A 28 0.909 -0.468 -3.811 1.00 0.00 C ATOM 365 C LYS A 28 1.125 -0.883 -2.359 1.00 0.00 C ATOM 366 O LYS A 28 1.317 -2.061 -2.063 1.00 0.00 O ATOM 367 CB LYS A 28 2.142 0.275 -4.330 1.00 0.00 C ATOM 368 CG LYS A 28 2.418 0.041 -5.805 1.00 0.00 C ATOM 369 CD LYS A 28 3.506 0.967 -6.323 1.00 0.00 C ATOM 370 CE LYS A 28 2.925 2.269 -6.851 1.00 0.00 C ATOM 371 NZ LYS A 28 3.830 2.920 -7.838 1.00 0.00 N ATOM 0 H LYS A 28 -0.105 1.283 -4.359 1.00 0.00 H new ATOM 0 HA LYS A 28 0.757 -1.367 -4.408 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.011 1.343 -4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.013 -0.036 -3.752 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.717 -0.996 -5.960 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.503 0.198 -6.377 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.214 1.182 -5.523 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.063 0.468 -7.116 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.960 2.073 -7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.745 2.950 -6.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.398 3.804 -8.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.743 3.130 -7.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.982 2.281 -8.644 1.00 0.00 H new ATOM 385 N ALA A 29 1.092 0.094 -1.459 1.00 0.00 N ATOM 386 CA ALA A 29 1.281 -0.170 -0.038 1.00 0.00 C ATOM 387 C ALA A 29 0.158 -1.043 0.512 1.00 0.00 C ATOM 388 O ALA A 29 0.397 -1.953 1.307 1.00 0.00 O ATOM 389 CB ALA A 29 1.363 1.137 0.736 1.00 0.00 C ATOM 0 H ALA A 29 0.936 1.076 -1.689 1.00 0.00 H new ATOM 0 HA ALA A 29 2.220 -0.711 0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.504 0.924 1.796 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.204 1.725 0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.440 1.700 0.599 1.00 0.00 H new ATOM 395 N LEU A 30 -1.068 -0.759 0.086 1.00 0.00 N ATOM 396 CA LEU A 30 -2.230 -1.518 0.536 1.00 0.00 C ATOM 397 C LEU A 30 -2.093 -2.992 0.169 1.00 0.00 C ATOM 398 O LEU A 30 -1.996 -3.854 1.042 1.00 0.00 O ATOM 399 CB LEU A 30 -3.508 -0.944 -0.077 1.00 0.00 C ATOM 400 CG LEU A 30 -4.138 0.234 0.666 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.263 0.844 -0.156 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.651 -0.207 2.029 1.00 0.00 C ATOM 0 H LEU A 30 -1.283 -0.009 -0.570 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.288 -1.437 1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.288 -0.629 -1.097 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.246 -1.743 -0.143 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.372 0.994 0.817 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.699 1.681 0.389 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.867 1.198 -1.108 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.030 0.091 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.096 0.645 2.543 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.402 -0.986 1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.823 -0.596 2.621 1.00 0.00 H new ATOM 414 N ALA A 31 -2.084 -3.274 -1.130 1.00 0.00 N ATOM 415 CA ALA A 31 -1.955 -4.643 -1.614 1.00 0.00 C ATOM 416 C ALA A 31 -0.758 -5.340 -0.975 1.00 0.00 C ATOM 417 O ALA A 31 -0.764 -6.557 -0.788 1.00 0.00 O ATOM 418 CB ALA A 31 -1.830 -4.658 -3.130 1.00 0.00 C ATOM 0 H ALA A 31 -2.165 -2.572 -1.866 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.855 -5.189 -1.330 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.734 -5.687 -3.477 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.718 -4.207 -3.573 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.948 -4.091 -3.428 1.00 0.00 H new ATOM 424 N ALA A 32 0.267 -4.562 -0.644 1.00 0.00 N ATOM 425 CA ALA A 32 1.470 -5.105 -0.025 1.00 0.00 C ATOM 426 C ALA A 32 1.185 -5.598 1.389 1.00 0.00 C ATOM 427 O ALA A 32 1.631 -6.676 1.784 1.00 0.00 O ATOM 428 CB ALA A 32 2.573 -4.058 -0.009 1.00 0.00 C ATOM 0 H ALA A 32 0.289 -3.553 -0.794 1.00 0.00 H new ATOM 0 HA ALA A 32 1.802 -5.957 -0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.465 -4.477 0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.804 -3.757 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.242 -3.189 0.559 1.00 0.00 H new ATOM 434 N THR A 33 0.439 -4.803 2.150 1.00 0.00 N ATOM 435 CA THR A 33 0.096 -5.158 3.521 1.00 0.00 C ATOM 436 C THR A 33 -1.284 -5.801 3.594 1.00 0.00 C ATOM 437 O THR A 33 -2.143 -5.364 4.358 1.00 0.00 O ATOM 438 CB THR A 33 0.125 -3.925 4.444 1.00 0.00 C ATOM 439 OG1 THR A 33 -0.999 -3.082 4.171 1.00 0.00 O ATOM 440 CG2 THR A 33 1.413 -3.138 4.256 1.00 0.00 C ATOM 0 H THR A 33 0.061 -3.908 1.839 1.00 0.00 H new ATOM 0 HA THR A 33 0.845 -5.874 3.859 1.00 0.00 H new ATOM 0 HB THR A 33 0.077 -4.271 5.477 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.827 -3.564 4.376 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.410 -2.272 4.918 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.266 -3.774 4.493 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.487 -2.803 3.221 1.00 0.00 H new ATOM 448 N GLY A 34 -1.489 -6.843 2.794 1.00 0.00 N ATOM 449 CA GLY A 34 -2.767 -7.530 2.784 1.00 0.00 C ATOM 450 C GLY A 34 -3.941 -6.571 2.769 1.00 0.00 C ATOM 451 O GLY A 34 -5.057 -6.940 3.135 1.00 0.00 O ATOM 0 H GLY A 34 -0.793 -7.223 2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.820 -8.179 1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.838 -8.172 3.662 1.00 0.00 H new ATOM 455 N ARG A 35 -3.689 -5.337 2.346 1.00 0.00 N ATOM 456 CA ARG A 35 -4.733 -4.321 2.287 1.00 0.00 C ATOM 457 C ARG A 35 -5.727 -4.497 3.432 1.00 0.00 C ATOM 458 O ARG A 35 -6.941 -4.462 3.226 1.00 0.00 O ATOM 459 CB ARG A 35 -5.466 -4.389 0.946 1.00 0.00 C ATOM 460 CG ARG A 35 -6.000 -5.772 0.614 1.00 0.00 C ATOM 461 CD ARG A 35 -7.130 -5.704 -0.402 1.00 0.00 C ATOM 462 NE ARG A 35 -8.079 -6.802 -0.240 1.00 0.00 N ATOM 463 CZ ARG A 35 -9.332 -6.762 -0.680 1.00 0.00 C ATOM 464 NH1 ARG A 35 -9.784 -5.684 -1.306 1.00 0.00 N ATOM 465 NH2 ARG A 35 -10.135 -7.802 -0.496 1.00 0.00 N ATOM 0 H ARG A 35 -2.771 -5.016 2.039 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.260 -3.344 2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.295 -3.682 0.959 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.788 -4.071 0.154 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.193 -6.390 0.221 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.356 -6.254 1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.654 -4.754 -0.298 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.714 -5.730 -1.409 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.763 -7.646 0.237 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.169 -4.883 -1.451 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.746 -5.656 -1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.791 -8.634 -0.016 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.097 -7.770 -0.834 1.00 0.00 H new ATOM 479 N LYS A 36 -5.205 -4.687 4.638 1.00 0.00 N ATOM 480 CA LYS A 36 -6.045 -4.867 5.817 1.00 0.00 C ATOM 481 C LYS A 36 -6.646 -3.539 6.265 1.00 0.00 C ATOM 482 O LYS A 36 -7.866 -3.384 6.320 1.00 0.00 O ATOM 483 CB LYS A 36 -5.232 -5.483 6.958 1.00 0.00 C ATOM 484 CG LYS A 36 -5.031 -6.982 6.822 1.00 0.00 C ATOM 485 CD LYS A 36 -4.386 -7.574 8.064 1.00 0.00 C ATOM 486 CE LYS A 36 -4.821 -9.014 8.286 1.00 0.00 C ATOM 487 NZ LYS A 36 -4.092 -9.957 7.392 1.00 0.00 N ATOM 0 H LYS A 36 -4.203 -4.720 4.826 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.859 -5.542 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.257 -4.997 7.002 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.734 -5.277 7.903 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.992 -7.464 6.645 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.406 -7.189 5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.301 -7.531 7.967 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.652 -6.974 8.934 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.646 -9.290 9.326 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.893 -9.101 8.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.416 -10.928 7.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.279 -9.709 6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.071 -9.893 7.578 1.00 0.00 H new ATOM 501 N THR A 37 -5.781 -2.581 6.585 1.00 0.00 N ATOM 502 CA THR A 37 -6.227 -1.266 7.029 1.00 0.00 C ATOM 503 C THR A 37 -5.258 -0.178 6.581 1.00 0.00 C ATOM 504 O THR A 37 -4.096 -0.452 6.281 1.00 0.00 O ATOM 505 CB THR A 37 -6.372 -1.210 8.561 1.00 0.00 C ATOM 506 OG1 THR A 37 -7.013 0.011 8.948 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.013 -1.311 9.238 1.00 0.00 C ATOM 0 H THR A 37 -4.768 -2.691 6.545 1.00 0.00 H new ATOM 0 HA THR A 37 -7.202 -1.091 6.573 1.00 0.00 H new ATOM 0 HB THR A 37 -6.982 -2.057 8.877 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.103 0.038 9.923 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.141 -1.269 10.320 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.540 -2.254 8.965 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.383 -0.482 8.915 1.00 0.00 H new ATOM 515 N ALA A 38 -5.743 1.059 6.539 1.00 0.00 N ATOM 516 CA ALA A 38 -4.919 2.189 6.130 1.00 0.00 C ATOM 517 C ALA A 38 -3.587 2.195 6.873 1.00 0.00 C ATOM 518 O ALA A 38 -2.523 2.247 6.257 1.00 0.00 O ATOM 519 CB ALA A 38 -5.662 3.496 6.365 1.00 0.00 C ATOM 0 H ALA A 38 -6.703 1.303 6.783 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.711 2.088 5.065 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.035 4.332 6.055 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.584 3.500 5.784 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.900 3.594 7.424 1.00 0.00 H new ATOM 525 N GLU A 39 -3.655 2.140 8.200 1.00 0.00 N ATOM 526 CA GLU A 39 -2.453 2.141 9.026 1.00 0.00 C ATOM 527 C GLU A 39 -1.369 1.261 8.409 1.00 0.00 C ATOM 528 O GLU A 39 -0.282 1.736 8.082 1.00 0.00 O ATOM 529 CB GLU A 39 -2.778 1.653 10.439 1.00 0.00 C ATOM 530 CG GLU A 39 -3.908 2.422 11.103 1.00 0.00 C ATOM 531 CD GLU A 39 -4.059 2.083 12.573 1.00 0.00 C ATOM 532 OE1 GLU A 39 -3.168 2.458 13.364 1.00 0.00 O ATOM 533 OE2 GLU A 39 -5.069 1.442 12.933 1.00 0.00 O ATOM 0 H GLU A 39 -4.528 2.094 8.725 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.080 3.164 9.080 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.044 0.597 10.397 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -1.883 1.733 11.057 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.726 3.491 10.997 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.843 2.205 10.586 1.00 0.00 H new ATOM 540 N GLU A 40 -1.674 -0.024 8.255 1.00 0.00 N ATOM 541 CA GLU A 40 -0.725 -0.970 7.679 1.00 0.00 C ATOM 542 C GLU A 40 -0.024 -0.366 6.466 1.00 0.00 C ATOM 543 O GLU A 40 1.198 -0.442 6.341 1.00 0.00 O ATOM 544 CB GLU A 40 -1.439 -2.262 7.278 1.00 0.00 C ATOM 545 CG GLU A 40 -1.478 -3.304 8.384 1.00 0.00 C ATOM 546 CD GLU A 40 -2.406 -2.917 9.518 1.00 0.00 C ATOM 547 OE1 GLU A 40 -2.121 -1.910 10.200 1.00 0.00 O ATOM 548 OE2 GLU A 40 -3.417 -3.620 9.725 1.00 0.00 O ATOM 0 H GLU A 40 -2.570 -0.433 8.521 1.00 0.00 H new ATOM 0 HA GLU A 40 0.026 -1.198 8.435 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.460 -2.025 6.977 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.941 -2.687 6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.798 -4.259 7.967 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.472 -3.449 8.777 1.00 0.00 H new ATOM 555 N ALA A 41 -0.806 0.233 5.574 1.00 0.00 N ATOM 556 CA ALA A 41 -0.261 0.850 4.372 1.00 0.00 C ATOM 557 C ALA A 41 0.811 1.878 4.720 1.00 0.00 C ATOM 558 O ALA A 41 1.883 1.901 4.114 1.00 0.00 O ATOM 559 CB ALA A 41 -1.373 1.499 3.561 1.00 0.00 C ATOM 0 H ALA A 41 -1.820 0.304 5.662 1.00 0.00 H new ATOM 0 HA ALA A 41 0.203 0.068 3.771 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.951 1.956 2.666 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.102 0.742 3.273 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.863 2.264 4.163 1.00 0.00 H new ATOM 565 N LEU A 42 0.514 2.727 5.698 1.00 0.00 N ATOM 566 CA LEU A 42 1.452 3.758 6.127 1.00 0.00 C ATOM 567 C LEU A 42 2.793 3.145 6.519 1.00 0.00 C ATOM 568 O LEU A 42 3.851 3.694 6.212 1.00 0.00 O ATOM 569 CB LEU A 42 0.873 4.544 7.304 1.00 0.00 C ATOM 570 CG LEU A 42 0.025 5.765 6.945 1.00 0.00 C ATOM 571 CD1 LEU A 42 0.895 6.865 6.357 1.00 0.00 C ATOM 572 CD2 LEU A 42 -1.079 5.379 5.971 1.00 0.00 C ATOM 0 H LEU A 42 -0.369 2.722 6.209 1.00 0.00 H new ATOM 0 HA LEU A 42 1.615 4.437 5.290 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.263 3.867 7.902 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.698 4.873 7.936 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.437 6.143 7.857 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.274 7.726 6.108 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.650 7.161 7.086 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.386 6.498 5.455 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.673 6.260 5.726 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.636 4.975 5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.720 4.625 6.428 1.00 0.00 H new ATOM 584 N ALA A 43 2.740 2.004 7.198 1.00 0.00 N ATOM 585 CA ALA A 43 3.950 1.315 7.629 1.00 0.00 C ATOM 586 C ALA A 43 4.770 0.845 6.432 1.00 0.00 C ATOM 587 O ALA A 43 5.979 0.644 6.537 1.00 0.00 O ATOM 588 CB ALA A 43 3.595 0.136 8.523 1.00 0.00 C ATOM 0 H ALA A 43 1.872 1.537 7.461 1.00 0.00 H new ATOM 0 HA ALA A 43 4.557 2.019 8.198 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.508 -0.370 8.838 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.057 0.494 9.401 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.965 -0.562 7.972 1.00 0.00 H new ATOM 594 N TRP A 44 4.103 0.672 5.296 1.00 0.00 N ATOM 595 CA TRP A 44 4.771 0.225 4.079 1.00 0.00 C ATOM 596 C TRP A 44 5.244 1.414 3.249 1.00 0.00 C ATOM 597 O TRP A 44 6.244 1.327 2.535 1.00 0.00 O ATOM 598 CB TRP A 44 3.831 -0.650 3.249 1.00 0.00 C ATOM 599 CG TRP A 44 4.447 -1.139 1.973 1.00 0.00 C ATOM 600 CD1 TRP A 44 5.002 -2.366 1.748 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.570 -0.410 0.747 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.464 -2.444 0.456 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.210 -1.257 -0.179 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.201 0.875 0.340 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.489 -0.859 -1.484 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.478 1.269 -0.955 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.116 0.405 -1.855 1.00 0.00 C ATOM 0 H TRP A 44 3.101 0.834 5.192 1.00 0.00 H new ATOM 0 HA TRP A 44 5.643 -0.362 4.368 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.522 -1.507 3.847 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.930 -0.083 3.015 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.068 -3.159 2.478 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.922 -3.254 0.038 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.708 1.548 1.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.982 -1.523 -2.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.198 2.260 -1.279 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.317 0.743 -2.861 1.00 0.00 H new ATOM 618 N LEU A 45 4.521 2.524 3.348 1.00 0.00 N ATOM 619 CA LEU A 45 4.867 3.731 2.606 1.00 0.00 C ATOM 620 C LEU A 45 6.094 4.408 3.209 1.00 0.00 C ATOM 621 O LEU A 45 6.941 4.937 2.489 1.00 0.00 O ATOM 622 CB LEU A 45 3.687 4.704 2.597 1.00 0.00 C ATOM 623 CG LEU A 45 2.486 4.295 1.743 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.229 5.013 2.210 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.753 4.585 0.274 1.00 0.00 C ATOM 0 H LEU A 45 3.692 2.613 3.935 1.00 0.00 H new ATOM 0 HA LEU A 45 5.100 3.443 1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.347 4.841 3.624 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.043 5.673 2.247 1.00 0.00 H new ATOM 0 HG LEU A 45 2.331 3.222 1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.385 4.709 1.591 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.027 4.755 3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.372 6.090 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.888 4.288 -0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.935 5.651 0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.628 4.024 -0.054 1.00 0.00 H new ATOM 637 N HIS A 46 6.184 4.385 4.535 1.00 0.00 N ATOM 638 CA HIS A 46 7.309 4.994 5.236 1.00 0.00 C ATOM 639 C HIS A 46 8.594 4.212 4.982 1.00 0.00 C ATOM 640 O HIS A 46 9.695 4.728 5.178 1.00 0.00 O ATOM 641 CB HIS A 46 7.027 5.060 6.737 1.00 0.00 C ATOM 642 CG HIS A 46 6.233 6.263 7.145 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.814 7.452 7.531 1.00 0.00 N ATOM 644 CD2 HIS A 46 4.896 6.457 7.224 1.00 0.00 C ATOM 645 CE1 HIS A 46 5.869 8.325 7.832 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.696 7.745 7.653 1.00 0.00 N ATOM 0 H HIS A 46 5.492 3.951 5.146 1.00 0.00 H new ATOM 0 HA HIS A 46 7.438 6.007 4.854 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.489 4.161 7.037 1.00 0.00 H new ATOM 0 HB3 HIS A 46 7.974 5.060 7.277 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.129 5.733 6.992 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.028 9.339 8.167 1.00 0.00 H new ATOM 0 HE2 HIS A 46 3.788 8.184 7.808 1.00 0.00 H new