USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=5 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 HE2:sc= -3.12 K(o=-3.1,f=-4.3!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc=-0.000871 USER MOD Single : A 19 MET CE :methyl 165:sc= -0.134 (180deg=-0.382) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -77:sc= 0.311 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc=-0.00081 USER MOD Single : A 46 HIS : no HD1:sc= -0.335 X(o=-0.34,f=0.087) USER MOD ----------------------------------------------------------------- ATOM 113 N LEU A 12 -10.442 2.295 1.382 1.00 0.00 N ATOM 114 CA LEU A 12 -9.128 2.256 2.015 1.00 0.00 C ATOM 115 C LEU A 12 -8.268 3.430 1.556 1.00 0.00 C ATOM 116 O LEU A 12 -7.339 3.842 2.252 1.00 0.00 O ATOM 117 CB LEU A 12 -8.423 0.937 1.692 1.00 0.00 C ATOM 118 CG LEU A 12 -9.086 -0.328 2.238 1.00 0.00 C ATOM 119 CD1 LEU A 12 -8.629 -1.550 1.456 1.00 0.00 C ATOM 120 CD2 LEU A 12 -8.778 -0.495 3.719 1.00 0.00 C ATOM 0 HA LEU A 12 -9.269 2.331 3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.346 0.845 0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.406 0.987 2.080 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.165 -0.229 2.121 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.111 -2.441 1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.901 -1.433 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.547 -1.653 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.258 -1.400 4.091 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.700 -0.572 3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.155 0.367 4.269 1.00 0.00 H new ATOM 132 N LEU A 13 -8.585 3.967 0.383 1.00 0.00 N ATOM 133 CA LEU A 13 -7.844 5.096 -0.167 1.00 0.00 C ATOM 134 C LEU A 13 -8.200 6.388 0.560 1.00 0.00 C ATOM 135 O LEU A 13 -7.389 7.310 0.640 1.00 0.00 O ATOM 136 CB LEU A 13 -8.134 5.241 -1.662 1.00 0.00 C ATOM 137 CG LEU A 13 -7.435 4.241 -2.583 1.00 0.00 C ATOM 138 CD1 LEU A 13 -5.939 4.513 -2.630 1.00 0.00 C ATOM 139 CD2 LEU A 13 -7.705 2.815 -2.124 1.00 0.00 C ATOM 0 H LEU A 13 -9.351 3.638 -0.206 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.780 4.904 -0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -9.210 5.152 -1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.851 6.247 -1.970 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.837 4.361 -3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.459 3.791 -3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.764 5.521 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.521 4.422 -1.628 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.200 2.116 -2.791 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.331 2.683 -1.109 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.778 2.624 -2.143 1.00 0.00 H new ATOM 151 N GLU A 14 -9.418 6.447 1.090 1.00 0.00 N ATOM 152 CA GLU A 14 -9.880 7.626 1.812 1.00 0.00 C ATOM 153 C GLU A 14 -8.782 8.173 2.720 1.00 0.00 C ATOM 154 O GLU A 14 -8.363 9.325 2.604 1.00 0.00 O ATOM 155 CB GLU A 14 -11.121 7.290 2.641 1.00 0.00 C ATOM 156 CG GLU A 14 -12.429 7.574 1.921 1.00 0.00 C ATOM 157 CD GLU A 14 -13.628 7.525 2.848 1.00 0.00 C ATOM 158 OE1 GLU A 14 -13.780 8.452 3.671 1.00 0.00 O ATOM 159 OE2 GLU A 14 -14.414 6.560 2.750 1.00 0.00 O ATOM 0 H GLU A 14 -10.102 5.692 1.033 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.137 8.391 1.079 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.089 6.236 2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -11.094 7.863 3.568 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.376 8.557 1.453 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -12.564 6.847 1.120 1.00 0.00 H new ATOM 166 N PRO A 15 -8.305 7.329 3.646 1.00 0.00 N ATOM 167 CA PRO A 15 -7.250 7.705 4.592 1.00 0.00 C ATOM 168 C PRO A 15 -5.896 7.878 3.911 1.00 0.00 C ATOM 169 O PRO A 15 -5.138 8.792 4.238 1.00 0.00 O ATOM 170 CB PRO A 15 -7.211 6.526 5.567 1.00 0.00 C ATOM 171 CG PRO A 15 -7.738 5.371 4.787 1.00 0.00 C ATOM 172 CD PRO A 15 -8.758 5.941 3.841 1.00 0.00 C ATOM 0 HA PRO A 15 -7.453 8.664 5.069 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.197 6.336 5.918 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.823 6.721 6.448 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.938 4.870 4.242 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.189 4.628 5.446 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.785 5.391 2.900 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.763 5.902 4.262 1.00 0.00 H new ATOM 180 N LEU A 16 -5.598 6.996 2.964 1.00 0.00 N ATOM 181 CA LEU A 16 -4.335 7.052 2.236 1.00 0.00 C ATOM 182 C LEU A 16 -4.321 8.224 1.259 1.00 0.00 C ATOM 183 O LEU A 16 -3.270 8.595 0.734 1.00 0.00 O ATOM 184 CB LEU A 16 -4.100 5.742 1.482 1.00 0.00 C ATOM 185 CG LEU A 16 -4.002 4.481 2.342 1.00 0.00 C ATOM 186 CD1 LEU A 16 -3.795 3.254 1.467 1.00 0.00 C ATOM 187 CD2 LEU A 16 -2.874 4.613 3.354 1.00 0.00 C ATOM 0 H LEU A 16 -6.214 6.233 2.682 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.533 7.197 2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.911 5.607 0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.179 5.837 0.906 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.939 4.361 2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.727 2.366 2.096 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.636 3.150 0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.873 3.365 0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.819 3.707 3.957 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.930 4.758 2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.064 5.469 4.001 1.00 0.00 H new ATOM 199 N LEU A 17 -5.492 8.804 1.023 1.00 0.00 N ATOM 200 CA LEU A 17 -5.614 9.936 0.111 1.00 0.00 C ATOM 201 C LEU A 17 -5.589 11.256 0.875 1.00 0.00 C ATOM 202 O LEU A 17 -4.892 12.195 0.489 1.00 0.00 O ATOM 203 CB LEU A 17 -6.908 9.827 -0.698 1.00 0.00 C ATOM 204 CG LEU A 17 -6.934 8.747 -1.780 1.00 0.00 C ATOM 205 CD1 LEU A 17 -8.347 8.554 -2.308 1.00 0.00 C ATOM 206 CD2 LEU A 17 -5.984 9.104 -2.913 1.00 0.00 C ATOM 0 H LEU A 17 -6.370 8.510 1.450 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.763 9.915 -0.570 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.730 9.641 -0.007 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.100 10.791 -1.170 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.602 7.808 -1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -8.346 7.782 -3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.002 8.252 -1.491 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.707 9.490 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.016 8.324 -3.674 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.285 10.054 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.970 9.190 -2.524 1.00 0.00 H new ATOM 218 N ALA A 18 -6.351 11.320 1.962 1.00 0.00 N ATOM 219 CA ALA A 18 -6.412 12.523 2.783 1.00 0.00 C ATOM 220 C ALA A 18 -5.058 12.824 3.417 1.00 0.00 C ATOM 221 O ALA A 18 -4.769 13.967 3.770 1.00 0.00 O ATOM 222 CB ALA A 18 -7.479 12.375 3.857 1.00 0.00 C ATOM 0 H ALA A 18 -6.935 10.553 2.295 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.676 13.361 2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.514 13.281 4.463 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.449 12.216 3.386 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.240 11.522 4.493 1.00 0.00 H new ATOM 228 N MET A 19 -4.233 11.792 3.558 1.00 0.00 N ATOM 229 CA MET A 19 -2.909 11.947 4.150 1.00 0.00 C ATOM 230 C MET A 19 -1.968 12.671 3.193 1.00 0.00 C ATOM 231 O MET A 19 -1.001 13.303 3.617 1.00 0.00 O ATOM 232 CB MET A 19 -2.328 10.581 4.519 1.00 0.00 C ATOM 233 CG MET A 19 -3.032 9.919 5.693 1.00 0.00 C ATOM 234 SD MET A 19 -2.292 10.349 7.279 1.00 0.00 S ATOM 235 CE MET A 19 -2.091 8.726 8.010 1.00 0.00 C ATOM 0 H MET A 19 -4.458 10.839 3.271 1.00 0.00 H new ATOM 0 HA MET A 19 -3.011 12.546 5.055 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.388 9.923 3.652 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.271 10.697 4.758 1.00 0.00 H new ATOM 0 HG2 MET A 19 -4.082 10.213 5.695 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.004 8.837 5.565 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.414 8.792 8.862 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.060 8.355 8.344 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.676 8.042 7.269 1.00 0.00 H new ATOM 245 N GLY A 20 -2.257 12.574 1.898 1.00 0.00 N ATOM 246 CA GLY A 20 -1.427 13.224 0.902 1.00 0.00 C ATOM 247 C GLY A 20 -0.969 12.270 -0.184 1.00 0.00 C ATOM 248 O GLY A 20 -0.683 12.687 -1.306 1.00 0.00 O ATOM 0 H GLY A 20 -3.051 12.057 1.522 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.984 14.045 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.555 13.661 1.389 1.00 0.00 H new ATOM 252 N PHE A 21 -0.899 10.986 0.150 1.00 0.00 N ATOM 253 CA PHE A 21 -0.471 9.970 -0.804 1.00 0.00 C ATOM 254 C PHE A 21 -1.509 9.789 -1.908 1.00 0.00 C ATOM 255 O PHE A 21 -2.716 9.777 -1.664 1.00 0.00 O ATOM 256 CB PHE A 21 -0.231 8.638 -0.090 1.00 0.00 C ATOM 257 CG PHE A 21 0.437 8.787 1.247 1.00 0.00 C ATOM 258 CD1 PHE A 21 1.816 8.897 1.339 1.00 0.00 C ATOM 259 CD2 PHE A 21 -0.313 8.818 2.412 1.00 0.00 C ATOM 260 CE1 PHE A 21 2.433 9.033 2.568 1.00 0.00 C ATOM 261 CE2 PHE A 21 0.299 8.954 3.643 1.00 0.00 C ATOM 262 CZ PHE A 21 1.674 9.063 3.722 1.00 0.00 C ATOM 0 H PHE A 21 -1.133 10.624 1.074 1.00 0.00 H new ATOM 0 HA PHE A 21 0.462 10.304 -1.258 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.186 8.130 0.044 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.383 8.000 -0.725 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.415 8.876 0.440 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.388 8.735 2.357 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.508 9.116 2.626 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.297 8.975 4.543 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.154 9.171 4.683 1.00 0.00 H new ATOM 272 N PRO A 22 -1.030 9.643 -3.152 1.00 0.00 N ATOM 273 CA PRO A 22 -1.898 9.460 -4.318 1.00 0.00 C ATOM 274 C PRO A 22 -2.587 8.099 -4.320 1.00 0.00 C ATOM 275 O PRO A 22 -2.636 7.416 -3.297 1.00 0.00 O ATOM 276 CB PRO A 22 -0.933 9.571 -5.501 1.00 0.00 C ATOM 277 CG PRO A 22 0.393 9.180 -4.945 1.00 0.00 C ATOM 278 CD PRO A 22 0.397 9.647 -3.516 1.00 0.00 C ATOM 0 HA PRO A 22 -2.708 10.189 -4.341 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.230 8.913 -6.317 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.911 10.585 -5.901 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.538 8.101 -5.003 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.204 9.641 -5.509 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.977 8.981 -2.877 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.834 10.641 -3.419 1.00 0.00 H new ATOM 286 N VAL A 23 -3.118 7.711 -5.475 1.00 0.00 N ATOM 287 CA VAL A 23 -3.803 6.431 -5.610 1.00 0.00 C ATOM 288 C VAL A 23 -2.819 5.314 -5.940 1.00 0.00 C ATOM 289 O VAL A 23 -2.691 4.343 -5.192 1.00 0.00 O ATOM 290 CB VAL A 23 -4.886 6.486 -6.703 1.00 0.00 C ATOM 291 CG1 VAL A 23 -5.312 5.082 -7.105 1.00 0.00 C ATOM 292 CG2 VAL A 23 -6.080 7.300 -6.229 1.00 0.00 C ATOM 0 H VAL A 23 -3.087 8.265 -6.331 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.277 6.223 -4.651 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.467 6.977 -7.581 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.078 5.142 -7.878 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.450 4.536 -7.489 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.714 4.561 -6.236 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.836 7.328 -7.014 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.502 6.840 -5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.759 8.316 -5.997 1.00 0.00 H new ATOM 302 N HIS A 24 -2.125 5.456 -7.064 1.00 0.00 N ATOM 303 CA HIS A 24 -1.151 4.459 -7.493 1.00 0.00 C ATOM 304 C HIS A 24 -0.269 4.025 -6.327 1.00 0.00 C ATOM 305 O HIS A 24 0.143 2.867 -6.244 1.00 0.00 O ATOM 306 CB HIS A 24 -0.285 5.015 -8.624 1.00 0.00 C ATOM 307 CG HIS A 24 -0.107 6.501 -8.567 1.00 0.00 C ATOM 308 ND1 HIS A 24 -0.458 7.341 -9.602 1.00 0.00 N ATOM 309 CD2 HIS A 24 0.387 7.297 -7.590 1.00 0.00 C ATOM 310 CE1 HIS A 24 -0.186 8.590 -9.265 1.00 0.00 C ATOM 311 NE2 HIS A 24 0.327 8.590 -8.048 1.00 0.00 N ATOM 0 H HIS A 24 -2.219 6.252 -7.695 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.696 3.588 -7.857 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.695 4.538 -8.588 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -0.735 4.748 -9.580 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -0.864 7.045 -10.490 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.759 6.975 -6.629 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.355 9.462 -9.880 1.00 0.00 H new ATOM 320 N THR A 25 0.019 4.961 -5.428 1.00 0.00 N ATOM 321 CA THR A 25 0.854 4.675 -4.268 1.00 0.00 C ATOM 322 C THR A 25 0.070 3.924 -3.198 1.00 0.00 C ATOM 323 O THR A 25 0.414 2.799 -2.838 1.00 0.00 O ATOM 324 CB THR A 25 1.426 5.968 -3.656 1.00 0.00 C ATOM 325 OG1 THR A 25 2.463 6.489 -4.494 1.00 0.00 O ATOM 326 CG2 THR A 25 1.976 5.709 -2.262 1.00 0.00 C ATOM 0 H THR A 25 -0.314 5.924 -5.481 1.00 0.00 H new ATOM 0 HA THR A 25 1.677 4.051 -4.617 1.00 0.00 H new ATOM 0 HB THR A 25 0.619 6.697 -3.581 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.820 7.312 -4.099 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.374 6.636 -1.850 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.177 5.340 -1.619 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.771 4.965 -2.317 1.00 0.00 H new ATOM 334 N ALA A 26 -0.987 4.553 -2.694 1.00 0.00 N ATOM 335 CA ALA A 26 -1.821 3.942 -1.666 1.00 0.00 C ATOM 336 C ALA A 26 -2.176 2.504 -2.031 1.00 0.00 C ATOM 337 O ALA A 26 -2.312 1.647 -1.157 1.00 0.00 O ATOM 338 CB ALA A 26 -3.085 4.762 -1.456 1.00 0.00 C ATOM 0 H ALA A 26 -1.286 5.485 -2.981 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.254 3.924 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.698 4.294 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.816 5.771 -1.143 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.647 4.809 -2.389 1.00 0.00 H new ATOM 344 N LEU A 27 -2.325 2.247 -3.325 1.00 0.00 N ATOM 345 CA LEU A 27 -2.665 0.912 -3.805 1.00 0.00 C ATOM 346 C LEU A 27 -1.504 -0.055 -3.596 1.00 0.00 C ATOM 347 O LEU A 27 -1.699 -1.196 -3.178 1.00 0.00 O ATOM 348 CB LEU A 27 -3.041 0.962 -5.287 1.00 0.00 C ATOM 349 CG LEU A 27 -4.313 1.737 -5.631 1.00 0.00 C ATOM 350 CD1 LEU A 27 -4.231 2.298 -7.043 1.00 0.00 C ATOM 351 CD2 LEU A 27 -5.538 0.846 -5.480 1.00 0.00 C ATOM 0 H LEU A 27 -2.216 2.945 -4.061 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.520 0.554 -3.231 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.210 1.404 -5.837 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.154 -0.061 -5.647 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.407 2.571 -4.935 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.145 2.846 -7.270 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.376 2.970 -7.118 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.113 1.480 -7.753 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.434 1.414 -5.729 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.452 -0.008 -6.152 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.606 0.493 -4.451 1.00 0.00 H new ATOM 363 N LYS A 28 -0.294 0.411 -3.886 1.00 0.00 N ATOM 364 CA LYS A 28 0.901 -0.409 -3.726 1.00 0.00 C ATOM 365 C LYS A 28 1.048 -0.882 -2.283 1.00 0.00 C ATOM 366 O LYS A 28 1.246 -2.069 -2.026 1.00 0.00 O ATOM 367 CB LYS A 28 2.145 0.378 -4.145 1.00 0.00 C ATOM 368 CG LYS A 28 2.506 0.211 -5.611 1.00 0.00 C ATOM 369 CD LYS A 28 3.679 1.094 -6.001 1.00 0.00 C ATOM 370 CE LYS A 28 3.212 2.458 -6.485 1.00 0.00 C ATOM 371 NZ LYS A 28 2.915 2.457 -7.944 1.00 0.00 N ATOM 0 H LYS A 28 -0.115 1.353 -4.233 1.00 0.00 H new ATOM 0 HA LYS A 28 0.799 -1.284 -4.368 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.982 1.436 -3.938 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.989 0.060 -3.533 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.753 -0.832 -5.809 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.643 0.457 -6.229 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.343 1.218 -5.145 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.258 0.607 -6.786 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.320 2.753 -5.933 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.980 3.202 -6.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.600 3.404 -8.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.773 2.200 -8.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.164 1.766 -8.145 1.00 0.00 H new ATOM 385 N ALA A 29 0.947 0.054 -1.345 1.00 0.00 N ATOM 386 CA ALA A 29 1.065 -0.268 0.071 1.00 0.00 C ATOM 387 C ALA A 29 -0.070 -1.180 0.523 1.00 0.00 C ATOM 388 O ALA A 29 0.137 -2.100 1.316 1.00 0.00 O ATOM 389 CB ALA A 29 1.084 1.007 0.902 1.00 0.00 C ATOM 0 H ALA A 29 0.784 1.042 -1.541 1.00 0.00 H new ATOM 0 HA ALA A 29 2.004 -0.800 0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.172 0.752 1.958 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.933 1.622 0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.160 1.561 0.739 1.00 0.00 H new ATOM 395 N LEU A 30 -1.270 -0.919 0.015 1.00 0.00 N ATOM 396 CA LEU A 30 -2.439 -1.717 0.367 1.00 0.00 C ATOM 397 C LEU A 30 -2.265 -3.165 -0.079 1.00 0.00 C ATOM 398 O LEU A 30 -2.395 -4.092 0.721 1.00 0.00 O ATOM 399 CB LEU A 30 -3.697 -1.123 -0.269 1.00 0.00 C ATOM 400 CG LEU A 30 -4.341 0.045 0.480 1.00 0.00 C ATOM 401 CD1 LEU A 30 -5.534 0.583 -0.295 1.00 0.00 C ATOM 402 CD2 LEU A 30 -4.760 -0.385 1.878 1.00 0.00 C ATOM 0 H LEU A 30 -1.458 -0.161 -0.641 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.545 -1.701 1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.448 -0.789 -1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.438 -1.916 -0.370 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.605 0.843 0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.979 1.413 0.253 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.205 0.930 -1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.274 -0.208 -0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.216 0.458 2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.480 -1.200 1.807 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.884 -0.721 2.433 1.00 0.00 H new ATOM 414 N ALA A 31 -1.969 -3.352 -1.361 1.00 0.00 N ATOM 415 CA ALA A 31 -1.772 -4.687 -1.913 1.00 0.00 C ATOM 416 C ALA A 31 -0.595 -5.390 -1.244 1.00 0.00 C ATOM 417 O ALA A 31 -0.612 -6.606 -1.055 1.00 0.00 O ATOM 418 CB ALA A 31 -1.558 -4.610 -3.417 1.00 0.00 C ATOM 0 H ALA A 31 -1.860 -2.596 -2.037 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.670 -5.271 -1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.412 -5.614 -3.816 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.431 -4.157 -3.886 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.677 -4.004 -3.629 1.00 0.00 H new ATOM 424 N ALA A 32 0.426 -4.616 -0.890 1.00 0.00 N ATOM 425 CA ALA A 32 1.610 -5.165 -0.241 1.00 0.00 C ATOM 426 C ALA A 32 1.285 -5.667 1.162 1.00 0.00 C ATOM 427 O ALA A 32 1.597 -6.805 1.514 1.00 0.00 O ATOM 428 CB ALA A 32 2.714 -4.120 -0.188 1.00 0.00 C ATOM 0 H ALA A 32 0.457 -3.608 -1.042 1.00 0.00 H new ATOM 0 HA ALA A 32 1.956 -6.014 -0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.592 -4.543 0.299 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.973 -3.813 -1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.368 -3.254 0.376 1.00 0.00 H new ATOM 434 N THR A 33 0.658 -4.810 1.961 1.00 0.00 N ATOM 435 CA THR A 33 0.292 -5.165 3.326 1.00 0.00 C ATOM 436 C THR A 33 -0.743 -6.283 3.345 1.00 0.00 C ATOM 437 O THR A 33 -0.595 -7.268 4.067 1.00 0.00 O ATOM 438 CB THR A 33 -0.265 -3.951 4.093 1.00 0.00 C ATOM 439 OG1 THR A 33 -1.436 -3.452 3.436 1.00 0.00 O ATOM 440 CG2 THR A 33 0.777 -2.847 4.190 1.00 0.00 C ATOM 0 H THR A 33 0.393 -3.864 1.686 1.00 0.00 H new ATOM 0 HA THR A 33 1.202 -5.509 3.817 1.00 0.00 H new ATOM 0 HB THR A 33 -0.524 -4.274 5.101 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.173 -2.932 2.648 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.360 -2.000 4.736 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.655 -3.221 4.716 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.063 -2.527 3.188 1.00 0.00 H new ATOM 448 N GLY A 34 -1.794 -6.124 2.545 1.00 0.00 N ATOM 449 CA GLY A 34 -2.839 -7.129 2.485 1.00 0.00 C ATOM 450 C GLY A 34 -4.216 -6.549 2.736 1.00 0.00 C ATOM 451 O GLY A 34 -5.047 -7.169 3.401 1.00 0.00 O ATOM 0 H GLY A 34 -1.940 -5.317 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.823 -7.608 1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.635 -7.905 3.223 1.00 0.00 H new ATOM 455 N ARG A 35 -4.459 -5.355 2.205 1.00 0.00 N ATOM 456 CA ARG A 35 -5.745 -4.689 2.378 1.00 0.00 C ATOM 457 C ARG A 35 -6.318 -4.965 3.765 1.00 0.00 C ATOM 458 O ARG A 35 -7.514 -5.218 3.915 1.00 0.00 O ATOM 459 CB ARG A 35 -6.732 -5.153 1.305 1.00 0.00 C ATOM 460 CG ARG A 35 -6.281 -4.839 -0.113 1.00 0.00 C ATOM 461 CD ARG A 35 -6.968 -5.741 -1.127 1.00 0.00 C ATOM 462 NE ARG A 35 -6.979 -5.151 -2.463 1.00 0.00 N ATOM 463 CZ ARG A 35 -7.785 -4.158 -2.822 1.00 0.00 C ATOM 464 NH1 ARG A 35 -8.640 -3.646 -1.947 1.00 0.00 N ATOM 465 NH2 ARG A 35 -7.736 -3.675 -4.056 1.00 0.00 N ATOM 0 H ARG A 35 -3.783 -4.829 1.652 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.586 -3.615 2.276 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.880 -6.229 1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.698 -4.681 1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.501 -3.797 -0.344 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.201 -4.961 -0.188 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.458 -6.704 -1.160 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.992 -5.933 -0.807 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.332 -5.522 -3.159 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.679 -4.015 -0.997 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.258 -2.884 -2.224 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.079 -4.066 -4.731 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.356 -2.913 -4.330 1.00 0.00 H new ATOM 479 N LYS A 36 -5.458 -4.916 4.776 1.00 0.00 N ATOM 480 CA LYS A 36 -5.877 -5.159 6.151 1.00 0.00 C ATOM 481 C LYS A 36 -6.434 -3.888 6.783 1.00 0.00 C ATOM 482 O LYS A 36 -7.608 -3.827 7.151 1.00 0.00 O ATOM 483 CB LYS A 36 -4.701 -5.681 6.980 1.00 0.00 C ATOM 484 CG LYS A 36 -4.349 -7.130 6.692 1.00 0.00 C ATOM 485 CD LYS A 36 -5.118 -8.081 7.594 1.00 0.00 C ATOM 486 CE LYS A 36 -4.382 -9.400 7.771 1.00 0.00 C ATOM 487 NZ LYS A 36 -4.486 -10.260 6.560 1.00 0.00 N ATOM 0 H LYS A 36 -4.465 -4.710 4.669 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.665 -5.912 6.136 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.827 -5.059 6.788 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.939 -5.577 8.039 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.569 -7.358 5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.278 -7.280 6.832 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.272 -7.616 8.568 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.105 -8.268 7.170 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.332 -9.204 7.988 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.791 -9.932 8.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.972 -11.149 6.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.486 -10.469 6.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.073 -9.763 5.745 1.00 0.00 H new ATOM 501 N THR A 37 -5.584 -2.873 6.907 1.00 0.00 N ATOM 502 CA THR A 37 -5.992 -1.603 7.495 1.00 0.00 C ATOM 503 C THR A 37 -5.258 -0.436 6.845 1.00 0.00 C ATOM 504 O THR A 37 -4.139 -0.589 6.356 1.00 0.00 O ATOM 505 CB THR A 37 -5.732 -1.577 9.013 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.172 -0.331 9.564 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.253 -1.775 9.312 1.00 0.00 C ATOM 0 H THR A 37 -4.609 -2.906 6.608 1.00 0.00 H new ATOM 0 HA THR A 37 -7.062 -1.501 7.316 1.00 0.00 H new ATOM 0 HB THR A 37 -6.292 -2.394 9.469 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.005 -0.323 10.530 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.094 -1.753 10.390 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.928 -2.737 8.917 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.677 -0.977 8.844 1.00 0.00 H new ATOM 515 N ALA A 38 -5.894 0.731 6.844 1.00 0.00 N ATOM 516 CA ALA A 38 -5.300 1.925 6.256 1.00 0.00 C ATOM 517 C ALA A 38 -3.916 2.193 6.839 1.00 0.00 C ATOM 518 O ALA A 38 -2.998 2.591 6.123 1.00 0.00 O ATOM 519 CB ALA A 38 -6.207 3.127 6.472 1.00 0.00 C ATOM 0 H ALA A 38 -6.821 0.875 7.244 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.189 1.756 5.185 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.751 4.012 6.028 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.173 2.943 6.003 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -6.348 3.289 7.541 1.00 0.00 H new ATOM 525 N GLU A 39 -3.776 1.973 8.142 1.00 0.00 N ATOM 526 CA GLU A 39 -2.504 2.193 8.820 1.00 0.00 C ATOM 527 C GLU A 39 -1.397 1.353 8.188 1.00 0.00 C ATOM 528 O GLU A 39 -0.336 1.868 7.839 1.00 0.00 O ATOM 529 CB GLU A 39 -2.628 1.856 10.308 1.00 0.00 C ATOM 530 CG GLU A 39 -1.290 1.657 11.001 1.00 0.00 C ATOM 531 CD GLU A 39 -1.441 1.254 12.455 1.00 0.00 C ATOM 532 OE1 GLU A 39 -2.416 0.543 12.776 1.00 0.00 O ATOM 533 OE2 GLU A 39 -0.583 1.650 13.272 1.00 0.00 O ATOM 0 H GLU A 39 -4.527 1.643 8.749 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.243 3.246 8.714 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.172 2.657 10.809 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.223 0.949 10.418 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -0.722 0.891 10.473 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -0.713 2.580 10.942 1.00 0.00 H new ATOM 540 N GLU A 40 -1.655 0.057 8.046 1.00 0.00 N ATOM 541 CA GLU A 40 -0.681 -0.855 7.457 1.00 0.00 C ATOM 542 C GLU A 40 0.037 -0.199 6.281 1.00 0.00 C ATOM 543 O GLU A 40 1.262 -0.259 6.176 1.00 0.00 O ATOM 544 CB GLU A 40 -1.368 -2.142 6.996 1.00 0.00 C ATOM 545 CG GLU A 40 -1.409 -3.225 8.061 1.00 0.00 C ATOM 546 CD GLU A 40 -0.201 -4.140 8.010 1.00 0.00 C ATOM 547 OE1 GLU A 40 -0.255 -5.153 7.281 1.00 0.00 O ATOM 548 OE2 GLU A 40 0.797 -3.844 8.699 1.00 0.00 O ATOM 0 H GLU A 40 -2.529 -0.385 8.330 1.00 0.00 H new ATOM 0 HA GLU A 40 0.058 -1.100 8.220 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.387 -1.909 6.687 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.849 -2.527 6.118 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.466 -2.760 9.045 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.315 -3.818 7.936 1.00 0.00 H new ATOM 555 N ALA A 41 -0.735 0.428 5.399 1.00 0.00 N ATOM 556 CA ALA A 41 -0.174 1.096 4.232 1.00 0.00 C ATOM 557 C ALA A 41 0.895 2.104 4.638 1.00 0.00 C ATOM 558 O ALA A 41 1.959 2.179 4.021 1.00 0.00 O ATOM 559 CB ALA A 41 -1.275 1.783 3.437 1.00 0.00 C ATOM 0 H ALA A 41 -1.751 0.487 5.471 1.00 0.00 H new ATOM 0 HA ALA A 41 0.296 0.340 3.603 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.842 2.278 2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.002 1.041 3.107 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.771 2.522 4.066 1.00 0.00 H new ATOM 565 N LEU A 42 0.607 2.879 5.678 1.00 0.00 N ATOM 566 CA LEU A 42 1.545 3.884 6.166 1.00 0.00 C ATOM 567 C LEU A 42 2.862 3.241 6.589 1.00 0.00 C ATOM 568 O LEU A 42 3.937 3.785 6.341 1.00 0.00 O ATOM 569 CB LEU A 42 0.936 4.649 7.343 1.00 0.00 C ATOM 570 CG LEU A 42 0.130 5.898 6.988 1.00 0.00 C ATOM 571 CD1 LEU A 42 1.052 7.013 6.518 1.00 0.00 C ATOM 572 CD2 LEU A 42 -0.908 5.578 5.922 1.00 0.00 C ATOM 0 H LEU A 42 -0.268 2.831 6.199 1.00 0.00 H new ATOM 0 HA LEU A 42 1.748 4.581 5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.289 3.969 7.896 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.742 4.941 8.017 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.390 6.237 7.884 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.460 7.894 6.270 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.757 7.261 7.312 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.600 6.684 5.635 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.472 6.479 5.682 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.408 5.213 5.025 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.588 4.812 6.295 1.00 0.00 H new ATOM 584 N ALA A 43 2.769 2.079 7.227 1.00 0.00 N ATOM 585 CA ALA A 43 3.953 1.359 7.680 1.00 0.00 C ATOM 586 C ALA A 43 4.768 0.846 6.498 1.00 0.00 C ATOM 587 O ALA A 43 5.981 0.664 6.602 1.00 0.00 O ATOM 588 CB ALA A 43 3.554 0.207 8.589 1.00 0.00 C ATOM 0 H ALA A 43 1.886 1.616 7.442 1.00 0.00 H new ATOM 0 HA ALA A 43 4.577 2.052 8.244 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.448 -0.322 8.920 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.021 0.596 9.456 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.907 -0.480 8.043 1.00 0.00 H new ATOM 594 N TRP A 44 4.095 0.613 5.377 1.00 0.00 N ATOM 595 CA TRP A 44 4.759 0.120 4.176 1.00 0.00 C ATOM 596 C TRP A 44 5.278 1.275 3.327 1.00 0.00 C ATOM 597 O TRP A 44 6.247 1.123 2.581 1.00 0.00 O ATOM 598 CB TRP A 44 3.797 -0.741 3.354 1.00 0.00 C ATOM 599 CG TRP A 44 4.406 -1.270 2.091 1.00 0.00 C ATOM 600 CD1 TRP A 44 4.930 -2.516 1.893 1.00 0.00 C ATOM 601 CD2 TRP A 44 4.554 -0.569 0.852 1.00 0.00 C ATOM 602 NE1 TRP A 44 5.395 -2.631 0.605 1.00 0.00 N ATOM 603 CE2 TRP A 44 5.176 -1.450 -0.054 1.00 0.00 C ATOM 604 CE3 TRP A 44 4.221 0.718 0.419 1.00 0.00 C ATOM 605 CZ2 TRP A 44 5.470 -1.084 -1.365 1.00 0.00 C ATOM 606 CZ3 TRP A 44 4.514 1.079 -0.882 1.00 0.00 C ATOM 607 CH2 TRP A 44 5.133 0.181 -1.762 1.00 0.00 C ATOM 0 H TRP A 44 3.090 0.757 5.275 1.00 0.00 H new ATOM 0 HA TRP A 44 5.608 -0.489 4.485 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.458 -1.578 3.964 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.915 -0.151 3.104 1.00 0.00 H new ATOM 0 HD1 TRP A 44 4.973 -3.296 2.639 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.832 -3.461 0.205 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.743 1.417 1.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.947 -1.775 -2.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 4.262 2.071 -1.227 1.00 0.00 H new ATOM 0 HH2 TRP A 44 5.348 0.494 -2.773 1.00 0.00 H new ATOM 618 N LEU A 45 4.630 2.428 3.445 1.00 0.00 N ATOM 619 CA LEU A 45 5.028 3.610 2.688 1.00 0.00 C ATOM 620 C LEU A 45 6.231 4.291 3.334 1.00 0.00 C ATOM 621 O LEU A 45 7.085 4.849 2.644 1.00 0.00 O ATOM 622 CB LEU A 45 3.861 4.595 2.592 1.00 0.00 C ATOM 623 CG LEU A 45 2.617 4.092 1.859 1.00 0.00 C ATOM 624 CD1 LEU A 45 1.370 4.782 2.388 1.00 0.00 C ATOM 625 CD2 LEU A 45 2.756 4.313 0.360 1.00 0.00 C ATOM 0 H LEU A 45 3.827 2.570 4.057 1.00 0.00 H new ATOM 0 HA LEU A 45 5.310 3.291 1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.571 4.883 3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.213 5.497 2.092 1.00 0.00 H new ATOM 0 HG LEU A 45 2.519 3.022 2.041 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.495 4.411 1.854 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.262 4.572 3.452 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.458 5.858 2.237 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.862 3.949 -0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.879 5.377 0.159 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.627 3.771 -0.008 1.00 0.00 H new ATOM 637 N HIS A 46 6.292 4.240 4.660 1.00 0.00 N ATOM 638 CA HIS A 46 7.392 4.849 5.399 1.00 0.00 C ATOM 639 C HIS A 46 8.694 4.092 5.158 1.00 0.00 C ATOM 640 O HIS A 46 9.783 4.631 5.355 1.00 0.00 O ATOM 641 CB HIS A 46 7.076 4.879 6.895 1.00 0.00 C ATOM 642 CG HIS A 46 6.349 6.114 7.329 1.00 0.00 C ATOM 643 ND1 HIS A 46 6.974 7.329 7.515 1.00 0.00 N ATOM 644 CD2 HIS A 46 5.041 6.319 7.612 1.00 0.00 C ATOM 645 CE1 HIS A 46 6.083 8.227 7.896 1.00 0.00 C ATOM 646 NE2 HIS A 46 4.902 7.639 7.962 1.00 0.00 N ATOM 0 H HIS A 46 5.593 3.783 5.245 1.00 0.00 H new ATOM 0 HA HIS A 46 7.515 5.871 5.041 1.00 0.00 H new ATOM 0 HB2 HIS A 46 6.475 4.006 7.149 1.00 0.00 H new ATOM 0 HB3 HIS A 46 8.007 4.799 7.456 1.00 0.00 H new ATOM 0 HD2 HIS A 46 4.253 5.581 7.570 1.00 0.00 H new ATOM 0 HE1 HIS A 46 6.286 9.265 8.116 1.00 0.00 H new ATOM 0 HE2 HIS A 46 4.028 8.092 8.230 1.00 0.00 H new