USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -146:sc= -4.8 (180deg=-8.55!) USER MOD Set 2.1: A 7 GLN : amide:sc= -4.48! C(o=-4.5!,f=-9.7!) USER MOD Set 2.2: A 9 TYR OH : rot -3:sc= 0.0181 USER MOD Set 2.3: A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -16.3! C(o=-16!,f=-23!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 32 THR OG1 : rot 180:sc=0.000514 USER MOD Single : A 38 THR OG1 : rot -160:sc= -0.61 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N LEU A 6 1.830 -7.384 -11.371 1.00 53.42 N ATOM 75 CA LEU A 6 1.690 -8.167 -12.587 1.00 33.44 C ATOM 76 C LEU A 6 0.698 -9.306 -12.342 1.00 72.53 C ATOM 77 O LEU A 6 0.500 -9.728 -11.204 1.00 34.30 O ATOM 78 CB LEU A 6 3.059 -8.639 -13.081 1.00 33.45 C ATOM 79 CG LEU A 6 3.275 -10.154 -13.111 1.00 42.31 C ATOM 80 CD1 LEU A 6 2.590 -10.781 -14.327 1.00 22.03 C ATOM 81 CD2 LEU A 6 4.765 -10.496 -13.053 1.00 3.11 C ATOM 0 HA LEU A 6 1.281 -7.554 -13.391 1.00 33.44 H new ATOM 0 HB2 LEU A 6 3.214 -8.250 -14.087 1.00 33.45 H new ATOM 0 HB3 LEU A 6 3.825 -8.195 -12.446 1.00 33.45 H new ATOM 0 HG LEU A 6 2.811 -10.583 -12.223 1.00 42.31 H new ATOM 0 HD11 LEU A 6 2.759 -11.858 -14.325 1.00 22.03 H new ATOM 0 HD12 LEU A 6 1.519 -10.581 -14.285 1.00 22.03 H new ATOM 0 HD13 LEU A 6 3.003 -10.351 -15.239 1.00 22.03 H new ATOM 0 HD21 LEU A 6 4.891 -11.578 -13.076 1.00 3.11 H new ATOM 0 HD22 LEU A 6 5.273 -10.053 -13.910 1.00 3.11 H new ATOM 0 HD23 LEU A 6 5.194 -10.100 -12.132 1.00 3.11 H new ATOM 93 N GLN A 7 0.101 -9.772 -13.430 1.00 31.03 N ATOM 94 CA GLN A 7 -0.865 -10.854 -13.348 1.00 35.02 C ATOM 95 C GLN A 7 -1.074 -11.485 -14.726 1.00 52.30 C ATOM 96 O GLN A 7 -0.497 -12.528 -15.029 1.00 44.53 O ATOM 97 CB GLN A 7 -2.191 -10.362 -12.764 1.00 31.15 C ATOM 98 CG GLN A 7 -2.217 -10.533 -11.243 1.00 52.42 C ATOM 99 CD GLN A 7 -2.361 -9.180 -10.542 1.00 62.23 C ATOM 100 OE1 GLN A 7 -3.013 -8.268 -11.024 1.00 20.42 O ATOM 101 NE2 GLN A 7 -1.717 -9.102 -9.381 1.00 51.41 N ATOM 0 H GLN A 7 0.268 -9.420 -14.373 1.00 31.03 H new ATOM 0 HA GLN A 7 -0.470 -11.617 -12.677 1.00 35.02 H new ATOM 0 HB2 GLN A 7 -2.337 -9.312 -13.018 1.00 31.15 H new ATOM 0 HB3 GLN A 7 -3.017 -10.916 -13.210 1.00 31.15 H new ATOM 0 HG2 GLN A 7 -3.045 -11.183 -10.961 1.00 52.42 H new ATOM 0 HG3 GLN A 7 -1.301 -11.022 -10.913 1.00 52.42 H new ATOM 0 HE21 GLN A 7 -1.189 -9.904 -9.036 1.00 51.41 H new ATOM 0 HE22 GLN A 7 -1.751 -8.240 -8.836 1.00 51.41 H new ATOM 110 N LYS A 8 -1.901 -10.826 -15.524 1.00 15.31 N ATOM 111 CA LYS A 8 -2.194 -11.309 -16.863 1.00 4.12 C ATOM 112 C LYS A 8 -3.182 -10.357 -17.539 1.00 70.05 C ATOM 113 O LYS A 8 -2.786 -9.512 -18.341 1.00 0.25 O ATOM 114 CB LYS A 8 -2.673 -12.761 -16.816 1.00 24.23 C ATOM 115 CG LYS A 8 -3.623 -12.987 -15.638 1.00 74.14 C ATOM 116 CD LYS A 8 -3.134 -14.133 -14.750 1.00 51.05 C ATOM 117 CE LYS A 8 -3.257 -13.770 -13.269 1.00 44.43 C ATOM 118 NZ LYS A 8 -4.068 -14.779 -12.553 1.00 63.53 N ATOM 0 H LYS A 8 -2.378 -9.961 -15.269 1.00 15.31 H new ATOM 0 HA LYS A 8 -1.290 -11.316 -17.472 1.00 4.12 H new ATOM 0 HB2 LYS A 8 -3.179 -13.011 -17.749 1.00 24.23 H new ATOM 0 HB3 LYS A 8 -1.815 -13.428 -16.729 1.00 24.23 H new ATOM 0 HG2 LYS A 8 -3.701 -12.073 -15.049 1.00 74.14 H new ATOM 0 HG3 LYS A 8 -4.622 -13.212 -16.010 1.00 74.14 H new ATOM 0 HD2 LYS A 8 -3.715 -15.032 -14.957 1.00 51.05 H new ATOM 0 HD3 LYS A 8 -2.095 -14.363 -14.987 1.00 51.05 H new ATOM 0 HE2 LYS A 8 -2.266 -13.707 -12.821 1.00 44.43 H new ATOM 0 HE3 LYS A 8 -3.716 -12.787 -13.167 1.00 44.43 H new ATOM 0 HZ1 LYS A 8 -4.141 -14.517 -11.549 1.00 63.53 H new ATOM 0 HZ2 LYS A 8 -5.020 -14.819 -12.971 1.00 63.53 H new ATOM 0 HZ3 LYS A 8 -3.614 -15.711 -12.635 1.00 63.53 H new ATOM 132 N TYR A 9 -4.449 -10.526 -17.192 1.00 74.33 N ATOM 133 CA TYR A 9 -5.498 -9.693 -17.756 1.00 45.32 C ATOM 134 C TYR A 9 -5.054 -8.230 -17.832 1.00 61.41 C ATOM 135 O TYR A 9 -5.534 -7.475 -18.676 1.00 34.22 O ATOM 136 CB TYR A 9 -6.686 -9.804 -16.799 1.00 5.25 C ATOM 137 CG TYR A 9 -6.487 -9.066 -15.473 1.00 32.21 C ATOM 138 CD1 TYR A 9 -5.326 -9.248 -14.749 1.00 51.21 C ATOM 139 CD2 TYR A 9 -7.469 -8.219 -15.001 1.00 32.22 C ATOM 140 CE1 TYR A 9 -5.139 -8.554 -13.501 1.00 55.54 C ATOM 141 CE2 TYR A 9 -7.283 -7.525 -13.753 1.00 45.11 C ATOM 142 CZ TYR A 9 -6.127 -7.726 -13.065 1.00 21.30 C ATOM 143 OH TYR A 9 -5.951 -7.071 -11.887 1.00 5.34 O ATOM 0 H TYR A 9 -4.773 -11.228 -16.527 1.00 74.33 H new ATOM 0 HA TYR A 9 -5.744 -10.018 -18.767 1.00 45.32 H new ATOM 0 HB2 TYR A 9 -7.575 -9.411 -17.292 1.00 5.25 H new ATOM 0 HB3 TYR A 9 -6.876 -10.857 -16.592 1.00 5.25 H new ATOM 0 HD1 TYR A 9 -4.558 -9.911 -15.118 1.00 51.21 H new ATOM 0 HD2 TYR A 9 -8.377 -8.077 -15.568 1.00 32.22 H new ATOM 0 HE1 TYR A 9 -4.236 -8.688 -12.924 1.00 55.54 H new ATOM 0 HE2 TYR A 9 -8.044 -6.860 -13.372 1.00 45.11 H new ATOM 0 HH TYR A 9 -5.103 -7.348 -11.482 1.00 5.34 H new ATOM 153 N TYR A 10 -4.142 -7.875 -16.939 1.00 51.21 N ATOM 154 CA TYR A 10 -3.628 -6.516 -16.894 1.00 72.43 C ATOM 155 C TYR A 10 -2.123 -6.508 -16.619 1.00 71.23 C ATOM 156 O TYR A 10 -1.550 -5.464 -16.311 1.00 74.21 O ATOM 157 CB TYR A 10 -4.350 -5.830 -15.733 1.00 35.40 C ATOM 158 CG TYR A 10 -3.541 -5.787 -14.435 1.00 72.34 C ATOM 159 CD1 TYR A 10 -2.758 -6.865 -14.075 1.00 5.34 C ATOM 160 CD2 TYR A 10 -3.595 -4.671 -13.626 1.00 24.15 C ATOM 161 CE1 TYR A 10 -1.996 -6.824 -12.853 1.00 63.13 C ATOM 162 CE2 TYR A 10 -2.833 -4.630 -12.404 1.00 62.52 C ATOM 163 CZ TYR A 10 -2.071 -5.709 -12.078 1.00 40.04 C ATOM 164 OH TYR A 10 -1.352 -5.671 -10.925 1.00 5.41 O ATOM 0 H TYR A 10 -3.746 -8.504 -16.241 1.00 51.21 H new ATOM 0 HA TYR A 10 -3.794 -6.011 -17.846 1.00 72.43 H new ATOM 0 HB2 TYR A 10 -4.601 -4.811 -16.026 1.00 35.40 H new ATOM 0 HB3 TYR A 10 -5.290 -6.349 -15.546 1.00 35.40 H new ATOM 0 HD1 TYR A 10 -2.717 -7.739 -14.709 1.00 5.34 H new ATOM 0 HD2 TYR A 10 -4.208 -3.828 -13.909 1.00 24.15 H new ATOM 0 HE1 TYR A 10 -1.379 -7.660 -12.559 1.00 63.13 H new ATOM 0 HE2 TYR A 10 -2.866 -3.763 -11.761 1.00 62.52 H new ATOM 0 HH TYR A 10 -1.502 -4.814 -10.474 1.00 5.41 H new ATOM 174 N CYS A 11 -1.525 -7.684 -16.741 1.00 34.44 N ATOM 175 CA CYS A 11 -0.098 -7.826 -16.509 1.00 1.10 C ATOM 176 C CYS A 11 0.613 -6.630 -17.145 1.00 12.41 C ATOM 177 O CYS A 11 0.040 -5.937 -17.984 1.00 55.31 O ATOM 178 CB CYS A 11 0.433 -9.157 -17.046 1.00 0.43 C ATOM 179 SG CYS A 11 2.031 -9.045 -17.930 1.00 4.42 S ATOM 0 H CYS A 11 -2.003 -8.548 -16.998 1.00 34.44 H new ATOM 0 HA CYS A 11 0.099 -7.837 -15.437 1.00 1.10 H new ATOM 0 HB2 CYS A 11 0.543 -9.851 -16.213 1.00 0.43 H new ATOM 0 HB3 CYS A 11 -0.310 -9.583 -17.720 1.00 0.43 H new ATOM 284 N CYS A 18 0.116 -5.558 -22.326 1.00 12.23 N ATOM 285 CA CYS A 18 0.186 -6.389 -23.515 1.00 53.15 C ATOM 286 C CYS A 18 0.794 -5.558 -24.647 1.00 4.02 C ATOM 287 O CYS A 18 0.637 -4.338 -24.680 1.00 22.52 O ATOM 288 CB CYS A 18 -1.186 -6.951 -23.894 1.00 40.13 C ATOM 289 SG CYS A 18 -2.123 -7.690 -22.507 1.00 5.34 S ATOM 0 HA CYS A 18 0.819 -7.254 -23.320 1.00 53.15 H new ATOM 0 HB2 CYS A 18 -1.783 -6.150 -24.331 1.00 40.13 H new ATOM 0 HB3 CYS A 18 -1.052 -7.707 -24.667 1.00 40.13 H new ATOM 294 N HIS A 19 1.476 -6.251 -25.546 1.00 65.34 N ATOM 295 CA HIS A 19 2.109 -5.593 -26.676 1.00 44.44 C ATOM 296 C HIS A 19 1.181 -4.507 -27.223 1.00 52.34 C ATOM 297 O HIS A 19 -0.025 -4.719 -27.345 1.00 45.05 O ATOM 298 CB HIS A 19 2.520 -6.613 -27.740 1.00 34.10 C ATOM 299 CG HIS A 19 3.227 -6.009 -28.930 1.00 23.44 C ATOM 300 ND1 HIS A 19 2.763 -4.883 -29.586 1.00 0.33 N ATOM 301 CD2 HIS A 19 4.369 -6.386 -29.573 1.00 24.51 C ATOM 302 CE1 HIS A 19 3.595 -4.604 -30.578 1.00 44.11 C ATOM 303 NE2 HIS A 19 4.590 -5.537 -30.569 1.00 31.32 N ATOM 0 H HIS A 19 1.604 -7.262 -25.515 1.00 65.34 H new ATOM 0 HA HIS A 19 3.028 -5.107 -26.349 1.00 44.44 H new ATOM 0 HB2 HIS A 19 3.172 -7.357 -27.282 1.00 34.10 H new ATOM 0 HB3 HIS A 19 1.631 -7.139 -28.087 1.00 34.10 H new ATOM 0 HD2 HIS A 19 4.989 -7.232 -29.315 1.00 24.51 H new ATOM 0 HE1 HIS A 19 3.502 -3.782 -31.272 1.00 44.11 H new ATOM 0 HE2 HIS A 19 5.374 -5.576 -31.220 1.00 31.32 H new ATOM 312 N PRO A 20 1.793 -3.336 -27.547 1.00 23.25 N ATOM 313 CA PRO A 20 1.035 -2.216 -28.078 1.00 30.43 C ATOM 314 C PRO A 20 0.650 -2.458 -29.539 1.00 22.44 C ATOM 315 O PRO A 20 1.463 -2.940 -30.327 1.00 12.52 O ATOM 316 CB PRO A 20 1.938 -1.007 -27.894 1.00 34.44 C ATOM 317 CG PRO A 20 3.340 -1.560 -27.697 1.00 32.10 C ATOM 318 CD PRO A 20 3.219 -3.049 -27.415 1.00 53.23 C ATOM 0 HA PRO A 20 0.085 -2.069 -27.563 1.00 30.43 H new ATOM 0 HB2 PRO A 20 1.895 -0.352 -28.764 1.00 34.44 H new ATOM 0 HB3 PRO A 20 1.627 -0.415 -27.033 1.00 34.44 H new ATOM 0 HG2 PRO A 20 3.947 -1.388 -28.586 1.00 32.10 H new ATOM 0 HG3 PRO A 20 3.837 -1.054 -26.869 1.00 32.10 H new ATOM 0 HD2 PRO A 20 3.808 -3.635 -28.121 1.00 53.23 H new ATOM 0 HD3 PRO A 20 3.582 -3.294 -26.417 1.00 53.23 H new ATOM 326 N VAL A 21 -0.589 -2.114 -29.856 1.00 12.33 N ATOM 327 CA VAL A 21 -1.092 -2.287 -31.208 1.00 64.30 C ATOM 328 C VAL A 21 -1.567 -3.730 -31.389 1.00 72.14 C ATOM 329 O VAL A 21 -2.705 -3.966 -31.793 1.00 63.34 O ATOM 330 CB VAL A 21 -0.020 -1.879 -32.221 1.00 22.31 C ATOM 331 CG1 VAL A 21 -0.643 -1.565 -33.582 1.00 53.51 C ATOM 332 CG2 VAL A 21 0.799 -0.694 -31.705 1.00 71.03 C ATOM 0 H VAL A 21 -1.260 -1.716 -29.199 1.00 12.33 H new ATOM 0 HA VAL A 21 -1.950 -1.638 -31.383 1.00 64.30 H new ATOM 0 HB VAL A 21 0.658 -2.723 -32.350 1.00 22.31 H new ATOM 0 HG11 VAL A 21 0.141 -1.278 -34.283 1.00 53.51 H new ATOM 0 HG12 VAL A 21 -1.161 -2.448 -33.958 1.00 53.51 H new ATOM 0 HG13 VAL A 21 -1.354 -0.745 -33.476 1.00 53.51 H new ATOM 0 HG21 VAL A 21 1.554 -0.424 -32.444 1.00 71.03 H new ATOM 0 HG22 VAL A 21 0.139 0.157 -31.533 1.00 71.03 H new ATOM 0 HG23 VAL A 21 1.288 -0.969 -30.771 1.00 71.03 H new ATOM 342 N PHE A 22 -0.672 -4.657 -31.082 1.00 73.50 N ATOM 343 CA PHE A 22 -0.986 -6.071 -31.206 1.00 53.21 C ATOM 344 C PHE A 22 0.082 -6.931 -30.528 1.00 71.43 C ATOM 345 O PHE A 22 1.015 -6.406 -29.923 1.00 32.35 O ATOM 346 CB PHE A 22 -1.011 -6.394 -32.701 1.00 53.23 C ATOM 347 CG PHE A 22 0.362 -6.724 -33.290 1.00 20.04 C ATOM 348 CD1 PHE A 22 1.485 -6.197 -32.732 1.00 61.02 C ATOM 349 CD2 PHE A 22 0.460 -7.544 -34.370 1.00 34.41 C ATOM 350 CE1 PHE A 22 2.760 -6.503 -33.278 1.00 75.42 C ATOM 351 CE2 PHE A 22 1.734 -7.851 -34.916 1.00 1.21 C ATOM 352 CZ PHE A 22 2.857 -7.324 -34.359 1.00 2.25 C ATOM 0 H PHE A 22 0.271 -4.457 -30.748 1.00 73.50 H new ATOM 0 HA PHE A 22 -1.942 -6.283 -30.728 1.00 53.21 H new ATOM 0 HB2 PHE A 22 -1.679 -7.239 -32.868 1.00 53.23 H new ATOM 0 HB3 PHE A 22 -1.431 -5.544 -33.239 1.00 53.23 H new ATOM 0 HD1 PHE A 22 1.407 -5.546 -31.874 1.00 61.02 H new ATOM 0 HD2 PHE A 22 -0.432 -7.962 -34.813 1.00 34.41 H new ATOM 0 HE1 PHE A 22 3.652 -6.084 -32.836 1.00 75.42 H new ATOM 0 HE2 PHE A 22 1.811 -8.503 -35.774 1.00 1.21 H new ATOM 0 HZ PHE A 22 3.826 -7.557 -34.775 1.00 2.25 H new ATOM 362 N CYS A 23 -0.090 -8.239 -30.653 1.00 74.12 N ATOM 363 CA CYS A 23 0.847 -9.177 -30.060 1.00 62.52 C ATOM 364 C CYS A 23 1.435 -10.041 -31.178 1.00 54.13 C ATOM 365 O CYS A 23 0.699 -10.571 -32.009 1.00 61.33 O ATOM 366 CB CYS A 23 0.187 -10.025 -28.971 1.00 75.44 C ATOM 367 SG CYS A 23 1.349 -10.788 -27.781 1.00 40.42 S ATOM 0 H CYS A 23 -0.865 -8.671 -31.157 1.00 74.12 H new ATOM 0 HA CYS A 23 1.649 -8.629 -29.565 1.00 62.52 H new ATOM 0 HB2 CYS A 23 -0.516 -9.400 -28.420 1.00 75.44 H new ATOM 0 HB3 CYS A 23 -0.394 -10.815 -29.447 1.00 75.44 H new ATOM 372 N PRO A 24 2.789 -10.158 -31.162 1.00 64.34 N ATOM 373 CA PRO A 24 3.484 -10.948 -32.165 1.00 30.33 C ATOM 374 C PRO A 24 3.317 -12.445 -31.896 1.00 35.22 C ATOM 375 O PRO A 24 2.314 -12.868 -31.321 1.00 64.15 O ATOM 376 CB PRO A 24 4.931 -10.490 -32.093 1.00 65.21 C ATOM 377 CG PRO A 24 5.085 -9.802 -30.746 1.00 72.43 C ATOM 378 CD PRO A 24 3.693 -9.544 -30.194 1.00 33.35 C ATOM 0 HA PRO A 24 3.083 -10.801 -33.168 1.00 30.33 H new ATOM 0 HB2 PRO A 24 5.613 -11.336 -32.180 1.00 65.21 H new ATOM 0 HB3 PRO A 24 5.165 -9.807 -32.909 1.00 65.21 H new ATOM 0 HG2 PRO A 24 5.658 -10.427 -30.061 1.00 72.43 H new ATOM 0 HG3 PRO A 24 5.632 -8.866 -30.856 1.00 72.43 H new ATOM 0 HD2 PRO A 24 3.572 -9.985 -29.204 1.00 33.35 H new ATOM 0 HD3 PRO A 24 3.499 -8.476 -30.093 1.00 33.35 H new ATOM 386 N ARG A 25 4.313 -13.206 -32.324 1.00 4.13 N ATOM 387 CA ARG A 25 4.289 -14.647 -32.136 1.00 42.42 C ATOM 388 C ARG A 25 5.634 -15.134 -31.593 1.00 12.35 C ATOM 389 O ARG A 25 6.651 -14.459 -31.746 1.00 73.02 O ATOM 390 CB ARG A 25 3.987 -15.368 -33.451 1.00 71.10 C ATOM 391 CG ARG A 25 2.505 -15.738 -33.545 1.00 63.42 C ATOM 392 CD ARG A 25 2.261 -16.738 -34.677 1.00 71.42 C ATOM 393 NE ARG A 25 0.871 -17.244 -34.615 1.00 4.23 N ATOM 394 CZ ARG A 25 0.249 -17.857 -35.631 1.00 14.34 C ATOM 395 NH1 ARG A 25 0.888 -18.044 -36.793 1.00 52.13 N ATOM 396 NH2 ARG A 25 -1.014 -18.283 -35.484 1.00 5.52 N ATOM 0 H ARG A 25 5.142 -12.852 -32.801 1.00 4.13 H new ATOM 0 HA ARG A 25 3.500 -14.875 -31.419 1.00 42.42 H new ATOM 0 HB2 ARG A 25 4.260 -14.730 -34.291 1.00 71.10 H new ATOM 0 HB3 ARG A 25 4.596 -16.269 -33.524 1.00 71.10 H new ATOM 0 HG2 ARG A 25 2.172 -16.166 -32.599 1.00 63.42 H new ATOM 0 HG3 ARG A 25 1.912 -14.839 -33.715 1.00 63.42 H new ATOM 0 HD2 ARG A 25 2.440 -16.260 -35.640 1.00 71.42 H new ATOM 0 HD3 ARG A 25 2.963 -17.568 -34.597 1.00 71.42 H new ATOM 0 HE ARG A 25 0.355 -17.118 -33.744 1.00 4.23 H new ATOM 0 HH11 ARG A 25 1.849 -17.720 -36.905 1.00 52.13 H new ATOM 0 HH12 ARG A 25 0.414 -18.511 -37.566 1.00 52.13 H new ATOM 0 HH21 ARG A 25 -1.501 -18.140 -34.599 1.00 5.52 H new ATOM 0 HH22 ARG A 25 -1.488 -18.750 -36.257 1.00 5.52 H new ATOM 410 N ARG A 26 5.595 -16.302 -30.968 1.00 44.40 N ATOM 411 CA ARG A 26 6.798 -16.887 -30.401 1.00 3.13 C ATOM 412 C ARG A 26 7.222 -16.118 -29.148 1.00 24.44 C ATOM 413 O ARG A 26 8.105 -16.560 -28.413 1.00 73.11 O ATOM 414 CB ARG A 26 7.947 -16.874 -31.412 1.00 14.14 C ATOM 415 CG ARG A 26 7.439 -17.179 -32.822 1.00 72.13 C ATOM 416 CD ARG A 26 8.570 -17.697 -33.712 1.00 45.24 C ATOM 417 NE ARG A 26 8.569 -19.177 -33.724 1.00 11.33 N ATOM 418 CZ ARG A 26 9.552 -19.925 -34.243 1.00 14.01 C ATOM 419 NH1 ARG A 26 10.621 -19.337 -34.796 1.00 52.43 N ATOM 420 NH2 ARG A 26 9.465 -21.262 -34.209 1.00 3.13 N ATOM 0 H ARG A 26 4.750 -16.859 -30.842 1.00 44.40 H new ATOM 0 HA ARG A 26 6.572 -17.921 -30.139 1.00 3.13 H new ATOM 0 HB2 ARG A 26 8.436 -15.900 -31.400 1.00 14.14 H new ATOM 0 HB3 ARG A 26 8.698 -17.610 -31.125 1.00 14.14 H new ATOM 0 HG2 ARG A 26 6.642 -17.921 -32.773 1.00 72.13 H new ATOM 0 HG3 ARG A 26 7.010 -16.278 -33.261 1.00 72.13 H new ATOM 0 HD2 ARG A 26 8.448 -17.317 -34.726 1.00 45.24 H new ATOM 0 HD3 ARG A 26 9.529 -17.329 -33.347 1.00 45.24 H new ATOM 0 HE ARG A 26 7.770 -19.658 -33.311 1.00 11.33 H new ATOM 0 HH11 ARG A 26 10.687 -18.319 -34.822 1.00 52.43 H new ATOM 0 HH12 ARG A 26 11.369 -19.907 -35.191 1.00 52.43 H new ATOM 0 HH21 ARG A 26 8.651 -21.710 -33.788 1.00 3.13 H new ATOM 0 HH22 ARG A 26 10.213 -21.832 -34.604 1.00 3.13 H new ATOM 434 N TYR A 27 6.574 -14.981 -28.942 1.00 20.43 N ATOM 435 CA TYR A 27 6.873 -14.147 -27.790 1.00 70.40 C ATOM 436 C TYR A 27 6.950 -14.985 -26.512 1.00 14.43 C ATOM 437 O TYR A 27 7.978 -15.597 -26.227 1.00 53.11 O ATOM 438 CB TYR A 27 5.710 -13.161 -27.670 1.00 54.15 C ATOM 439 CG TYR A 27 4.360 -13.734 -28.109 1.00 4.04 C ATOM 440 CD1 TYR A 27 4.126 -15.091 -28.023 1.00 24.34 C ATOM 441 CD2 TYR A 27 3.377 -12.893 -28.590 1.00 21.41 C ATOM 442 CE1 TYR A 27 2.857 -15.631 -28.435 1.00 15.30 C ATOM 443 CE2 TYR A 27 2.107 -13.433 -29.002 1.00 42.23 C ATOM 444 CZ TYR A 27 1.910 -14.775 -28.905 1.00 14.25 C ATOM 445 OH TYR A 27 0.710 -15.284 -29.294 1.00 63.10 O ATOM 0 H TYR A 27 5.843 -14.618 -29.553 1.00 20.43 H new ATOM 0 HA TYR A 27 7.833 -13.647 -27.917 1.00 70.40 H new ATOM 0 HB2 TYR A 27 5.633 -12.830 -26.634 1.00 54.15 H new ATOM 0 HB3 TYR A 27 5.931 -12.279 -28.271 1.00 54.15 H new ATOM 0 HD1 TYR A 27 4.896 -15.748 -27.646 1.00 24.34 H new ATOM 0 HD2 TYR A 27 3.560 -11.831 -28.657 1.00 21.41 H new ATOM 0 HE1 TYR A 27 2.661 -16.691 -28.372 1.00 15.30 H new ATOM 0 HE2 TYR A 27 1.329 -12.787 -29.380 1.00 42.23 H new ATOM 0 HH TYR A 27 0.132 -14.557 -29.606 1.00 63.10 H new ATOM 455 N LYS A 28 5.848 -14.984 -25.775 1.00 61.44 N ATOM 456 CA LYS A 28 5.778 -15.736 -24.534 1.00 75.41 C ATOM 457 C LYS A 28 4.542 -15.296 -23.746 1.00 22.32 C ATOM 458 O LYS A 28 4.625 -14.405 -22.903 1.00 13.35 O ATOM 459 CB LYS A 28 7.086 -15.603 -23.752 1.00 33.31 C ATOM 460 CG LYS A 28 7.969 -16.837 -23.947 1.00 62.21 C ATOM 461 CD LYS A 28 9.451 -16.454 -23.959 1.00 75.54 C ATOM 462 CE LYS A 28 10.140 -16.889 -22.664 1.00 72.15 C ATOM 463 NZ LYS A 28 11.185 -15.914 -22.281 1.00 41.13 N ATOM 0 H LYS A 28 4.997 -14.474 -26.014 1.00 61.44 H new ATOM 0 HA LYS A 28 5.664 -16.800 -24.739 1.00 75.41 H new ATOM 0 HB2 LYS A 28 7.622 -14.712 -24.081 1.00 33.31 H new ATOM 0 HB3 LYS A 28 6.868 -15.471 -22.692 1.00 33.31 H new ATOM 0 HG2 LYS A 28 7.781 -17.553 -23.147 1.00 62.21 H new ATOM 0 HG3 LYS A 28 7.709 -17.330 -24.884 1.00 62.21 H new ATOM 0 HD2 LYS A 28 9.944 -16.921 -24.812 1.00 75.54 H new ATOM 0 HD3 LYS A 28 9.551 -15.376 -24.084 1.00 75.54 H new ATOM 0 HE2 LYS A 28 9.404 -16.975 -21.865 1.00 72.15 H new ATOM 0 HE3 LYS A 28 10.585 -17.875 -22.795 1.00 72.15 H new ATOM 0 HZ1 LYS A 28 11.643 -16.224 -21.400 1.00 41.13 H new ATOM 0 HZ2 LYS A 28 11.896 -15.852 -23.038 1.00 41.13 H new ATOM 0 HZ3 LYS A 28 10.752 -14.980 -22.136 1.00 41.13 H new ATOM 477 N GLN A 29 3.426 -15.942 -24.048 1.00 74.14 N ATOM 478 CA GLN A 29 2.175 -15.629 -23.379 1.00 12.44 C ATOM 479 C GLN A 29 2.397 -15.506 -21.870 1.00 12.22 C ATOM 480 O GLN A 29 2.849 -16.452 -21.226 1.00 53.33 O ATOM 481 CB GLN A 29 1.107 -16.678 -23.692 1.00 30.50 C ATOM 482 CG GLN A 29 -0.279 -16.199 -23.255 1.00 44.41 C ATOM 483 CD GLN A 29 -0.775 -16.988 -22.042 1.00 3.43 C ATOM 484 OE1 GLN A 29 -0.705 -16.542 -20.908 1.00 51.32 O ATOM 485 NE2 GLN A 29 -1.278 -18.182 -22.342 1.00 11.53 N ATOM 0 H GLN A 29 3.362 -16.681 -24.748 1.00 74.14 H new ATOM 0 HA GLN A 29 1.816 -14.671 -23.754 1.00 12.44 H new ATOM 0 HB2 GLN A 29 1.102 -16.889 -24.761 1.00 30.50 H new ATOM 0 HB3 GLN A 29 1.350 -17.611 -23.184 1.00 30.50 H new ATOM 0 HG2 GLN A 29 -0.241 -15.137 -23.012 1.00 44.41 H new ATOM 0 HG3 GLN A 29 -0.983 -16.312 -24.079 1.00 44.41 H new ATOM 0 HE21 GLN A 29 -1.307 -18.494 -23.313 1.00 11.53 H new ATOM 0 HE22 GLN A 29 -1.635 -18.786 -21.601 1.00 11.53 H new ATOM 494 N ILE A 30 2.069 -14.332 -21.349 1.00 71.42 N ATOM 495 CA ILE A 30 2.227 -14.074 -19.928 1.00 52.32 C ATOM 496 C ILE A 30 0.885 -13.628 -19.343 1.00 61.11 C ATOM 497 O ILE A 30 0.788 -13.345 -18.150 1.00 55.21 O ATOM 498 CB ILE A 30 3.364 -13.078 -19.688 1.00 35.21 C ATOM 499 CG1 ILE A 30 4.723 -13.780 -19.719 1.00 52.01 C ATOM 500 CG2 ILE A 30 3.148 -12.304 -18.386 1.00 40.31 C ATOM 501 CD1 ILE A 30 5.641 -13.151 -20.769 1.00 54.03 C ATOM 0 H ILE A 30 1.695 -13.550 -21.886 1.00 71.42 H new ATOM 0 HA ILE A 30 2.516 -14.985 -19.405 1.00 52.32 H new ATOM 0 HB ILE A 30 3.359 -12.351 -20.500 1.00 35.21 H new ATOM 0 HG12 ILE A 30 5.191 -13.717 -18.737 1.00 52.01 H new ATOM 0 HG13 ILE A 30 4.585 -14.839 -19.939 1.00 52.01 H new ATOM 0 HG21 ILE A 30 3.970 -11.603 -18.239 1.00 40.31 H new ATOM 0 HG22 ILE A 30 2.208 -11.755 -18.441 1.00 40.31 H new ATOM 0 HG23 ILE A 30 3.112 -13.002 -17.549 1.00 40.31 H new ATOM 0 HD11 ILE A 30 6.600 -13.668 -20.770 1.00 54.03 H new ATOM 0 HD12 ILE A 30 5.181 -13.237 -21.753 1.00 54.03 H new ATOM 0 HD13 ILE A 30 5.797 -12.098 -20.532 1.00 54.03 H new ATOM 513 N GLY A 31 -0.115 -13.580 -20.210 1.00 75.12 N ATOM 514 CA GLY A 31 -1.447 -13.174 -19.794 1.00 52.24 C ATOM 515 C GLY A 31 -2.074 -12.223 -20.816 1.00 74.11 C ATOM 516 O GLY A 31 -1.556 -11.134 -21.056 1.00 1.23 O ATOM 0 H GLY A 31 -0.030 -13.815 -21.199 1.00 75.12 H new ATOM 0 HA2 GLY A 31 -2.079 -14.054 -19.675 1.00 52.24 H new ATOM 0 HA3 GLY A 31 -1.395 -12.685 -18.821 1.00 52.24 H new ATOM 520 N THR A 32 -3.181 -12.670 -21.391 1.00 15.03 N ATOM 521 CA THR A 32 -3.885 -11.873 -22.381 1.00 41.40 C ATOM 522 C THR A 32 -4.824 -10.878 -21.696 1.00 31.23 C ATOM 523 O THR A 32 -5.417 -11.189 -20.664 1.00 11.22 O ATOM 524 CB THR A 32 -4.604 -12.829 -23.334 1.00 63.34 C ATOM 525 OG1 THR A 32 -5.535 -13.515 -22.502 1.00 11.44 O ATOM 526 CG2 THR A 32 -3.685 -13.936 -23.856 1.00 32.43 C ATOM 0 H THR A 32 -3.608 -13.574 -21.190 1.00 15.03 H new ATOM 0 HA THR A 32 -3.192 -11.268 -22.966 1.00 41.40 H new ATOM 0 HB THR A 32 -5.009 -12.266 -24.175 1.00 63.34 H new ATOM 0 HG1 THR A 32 -6.046 -14.155 -23.041 1.00 11.44 H new ATOM 0 HG21 THR A 32 -4.245 -14.587 -24.528 1.00 32.43 H new ATOM 0 HG22 THR A 32 -2.849 -13.491 -24.395 1.00 32.43 H new ATOM 0 HG23 THR A 32 -3.306 -14.520 -23.017 1.00 32.43 H new ATOM 534 N CYS A 33 -4.930 -9.702 -22.297 1.00 71.52 N ATOM 535 CA CYS A 33 -5.787 -8.660 -21.758 1.00 32.42 C ATOM 536 C CYS A 33 -7.030 -8.555 -22.643 1.00 55.21 C ATOM 537 O CYS A 33 -7.054 -9.087 -23.752 1.00 14.02 O ATOM 538 CB CYS A 33 -5.051 -7.324 -21.646 1.00 42.12 C ATOM 539 SG CYS A 33 -4.025 -6.890 -23.098 1.00 4.42 S ATOM 0 H CYS A 33 -4.436 -9.448 -23.153 1.00 71.52 H new ATOM 0 HA CYS A 33 -6.086 -8.921 -20.743 1.00 32.42 H new ATOM 0 HB2 CYS A 33 -5.784 -6.533 -21.487 1.00 42.12 H new ATOM 0 HB3 CYS A 33 -4.413 -7.349 -20.762 1.00 42.12 H new ATOM 544 N GLY A 34 -8.033 -7.865 -22.120 1.00 52.52 N ATOM 545 CA GLY A 34 -9.277 -7.682 -22.849 1.00 62.43 C ATOM 546 C GLY A 34 -9.016 -7.533 -24.350 1.00 32.44 C ATOM 547 O GLY A 34 -9.638 -8.216 -25.162 1.00 62.31 O ATOM 0 H GLY A 34 -8.010 -7.426 -21.200 1.00 52.52 H new ATOM 0 HA2 GLY A 34 -9.934 -8.534 -22.673 1.00 62.43 H new ATOM 0 HA3 GLY A 34 -9.794 -6.798 -22.477 1.00 62.43 H new ATOM 551 N LEU A 35 -8.096 -6.636 -24.672 1.00 21.34 N ATOM 552 CA LEU A 35 -7.745 -6.389 -26.060 1.00 33.01 C ATOM 553 C LEU A 35 -7.700 -7.719 -26.815 1.00 35.12 C ATOM 554 O LEU A 35 -6.921 -8.606 -26.471 1.00 34.45 O ATOM 555 CB LEU A 35 -6.446 -5.587 -26.150 1.00 4.14 C ATOM 556 CG LEU A 35 -6.594 -4.064 -26.123 1.00 61.22 C ATOM 557 CD1 LEU A 35 -6.776 -3.556 -24.692 1.00 13.12 C ATOM 558 CD2 LEU A 35 -5.416 -3.386 -26.826 1.00 73.35 C ATOM 0 H LEU A 35 -7.583 -6.071 -23.995 1.00 21.34 H new ATOM 0 HA LEU A 35 -8.506 -5.774 -26.541 1.00 33.01 H new ATOM 0 HB2 LEU A 35 -5.801 -5.884 -25.323 1.00 4.14 H new ATOM 0 HB3 LEU A 35 -5.933 -5.866 -27.070 1.00 4.14 H new ATOM 0 HG LEU A 35 -7.495 -3.799 -26.676 1.00 61.22 H new ATOM 0 HD11 LEU A 35 -6.879 -2.471 -24.701 1.00 13.12 H new ATOM 0 HD12 LEU A 35 -7.672 -4.002 -24.259 1.00 13.12 H new ATOM 0 HD13 LEU A 35 -5.908 -3.833 -24.094 1.00 13.12 H new ATOM 0 HD21 LEU A 35 -5.546 -2.304 -26.793 1.00 73.35 H new ATOM 0 HD22 LEU A 35 -4.488 -3.656 -26.322 1.00 73.35 H new ATOM 0 HD23 LEU A 35 -5.374 -3.714 -27.864 1.00 73.35 H new ATOM 570 N PRO A 36 -8.569 -7.818 -27.857 1.00 45.01 N ATOM 571 CA PRO A 36 -8.635 -9.025 -28.664 1.00 12.35 C ATOM 572 C PRO A 36 -7.436 -9.120 -29.609 1.00 3.25 C ATOM 573 O PRO A 36 -7.458 -8.562 -30.704 1.00 55.25 O ATOM 574 CB PRO A 36 -9.964 -8.935 -29.397 1.00 5.11 C ATOM 575 CG PRO A 36 -10.376 -7.473 -29.334 1.00 72.23 C ATOM 576 CD PRO A 36 -9.506 -6.787 -28.294 1.00 20.42 C ATOM 0 HA PRO A 36 -8.586 -9.935 -28.065 1.00 12.35 H new ATOM 0 HB2 PRO A 36 -9.864 -9.268 -30.430 1.00 5.11 H new ATOM 0 HB3 PRO A 36 -10.713 -9.573 -28.927 1.00 5.11 H new ATOM 0 HG2 PRO A 36 -10.252 -6.999 -30.308 1.00 72.23 H new ATOM 0 HG3 PRO A 36 -11.429 -7.385 -29.069 1.00 72.23 H new ATOM 0 HD2 PRO A 36 -8.983 -5.930 -28.718 1.00 20.42 H new ATOM 0 HD3 PRO A 36 -10.103 -6.415 -27.461 1.00 20.42 H new ATOM 584 N GLY A 37 -6.416 -9.831 -29.150 1.00 13.14 N ATOM 585 CA GLY A 37 -5.210 -10.006 -29.940 1.00 60.43 C ATOM 586 C GLY A 37 -4.013 -9.325 -29.274 1.00 13.24 C ATOM 587 O GLY A 37 -2.941 -9.226 -29.867 1.00 44.03 O ATOM 0 H GLY A 37 -6.401 -10.293 -28.241 1.00 13.14 H new ATOM 0 HA2 GLY A 37 -5.004 -11.069 -30.065 1.00 60.43 H new ATOM 0 HA3 GLY A 37 -5.361 -9.591 -30.937 1.00 60.43 H new ATOM 591 N THR A 38 -4.238 -8.872 -28.049 1.00 24.22 N ATOM 592 CA THR A 38 -3.191 -8.203 -27.295 1.00 12.20 C ATOM 593 C THR A 38 -2.988 -8.887 -25.942 1.00 24.11 C ATOM 594 O THR A 38 -3.853 -8.817 -25.070 1.00 63.13 O ATOM 595 CB THR A 38 -3.565 -6.724 -27.178 1.00 12.12 C ATOM 596 OG1 THR A 38 -4.197 -6.426 -28.420 1.00 33.23 O ATOM 597 CG2 THR A 38 -2.339 -5.810 -27.155 1.00 44.45 C ATOM 0 H THR A 38 -5.129 -8.955 -27.560 1.00 24.22 H new ATOM 0 HA THR A 38 -2.230 -8.271 -27.806 1.00 12.20 H new ATOM 0 HB THR A 38 -4.150 -6.569 -26.272 1.00 12.12 H new ATOM 0 HG1 THR A 38 -4.186 -5.457 -28.569 1.00 33.23 H new ATOM 0 HG21 THR A 38 -2.661 -4.772 -27.071 1.00 44.45 H new ATOM 0 HG22 THR A 38 -1.711 -6.065 -26.302 1.00 44.45 H new ATOM 0 HG23 THR A 38 -1.771 -5.940 -28.076 1.00 44.45 H new ATOM 605 N LYS A 39 -1.839 -9.533 -25.809 1.00 23.44 N ATOM 606 CA LYS A 39 -1.510 -10.230 -24.576 1.00 54.13 C ATOM 607 C LYS A 39 -0.115 -9.807 -24.113 1.00 21.11 C ATOM 608 O LYS A 39 0.600 -9.114 -24.836 1.00 33.35 O ATOM 609 CB LYS A 39 -1.667 -11.741 -24.757 1.00 62.11 C ATOM 610 CG LYS A 39 -0.650 -12.281 -25.765 1.00 51.11 C ATOM 611 CD LYS A 39 0.751 -12.340 -25.153 1.00 33.24 C ATOM 612 CE LYS A 39 1.596 -13.426 -25.822 1.00 10.14 C ATOM 613 NZ LYS A 39 0.848 -14.701 -25.882 1.00 73.44 N ATOM 0 H LYS A 39 -1.124 -9.589 -26.534 1.00 23.44 H new ATOM 0 HA LYS A 39 -2.206 -9.953 -23.784 1.00 54.13 H new ATOM 0 HB2 LYS A 39 -1.535 -12.241 -23.798 1.00 62.11 H new ATOM 0 HB3 LYS A 39 -2.677 -11.967 -25.098 1.00 62.11 H new ATOM 0 HG2 LYS A 39 -0.950 -13.277 -26.092 1.00 51.11 H new ATOM 0 HG3 LYS A 39 -0.637 -11.645 -26.650 1.00 51.11 H new ATOM 0 HD2 LYS A 39 1.241 -11.373 -25.264 1.00 33.24 H new ATOM 0 HD3 LYS A 39 0.677 -12.539 -24.084 1.00 33.24 H new ATOM 0 HE2 LYS A 39 1.872 -13.112 -26.829 1.00 10.14 H new ATOM 0 HE3 LYS A 39 2.523 -13.567 -25.267 1.00 10.14 H new ATOM 0 HZ1 LYS A 39 1.509 -15.497 -25.774 1.00 73.44 H new ATOM 0 HZ2 LYS A 39 0.146 -14.728 -25.115 1.00 73.44 H new ATOM 0 HZ3 LYS A 39 0.362 -14.776 -26.799 1.00 73.44 H new ATOM 627 N CYS A 40 0.231 -10.242 -22.910 1.00 63.02 N ATOM 628 CA CYS A 40 1.529 -9.917 -22.342 1.00 35.32 C ATOM 629 C CYS A 40 2.579 -10.813 -23.000 1.00 64.41 C ATOM 630 O CYS A 40 2.812 -11.935 -22.553 1.00 31.43 O ATOM 631 CB CYS A 40 1.530 -10.060 -20.818 1.00 63.04 C ATOM 632 SG CYS A 40 1.465 -8.479 -19.899 1.00 44.15 S ATOM 0 H CYS A 40 -0.364 -10.816 -22.313 1.00 63.02 H new ATOM 0 HA CYS A 40 1.767 -8.873 -22.544 1.00 35.32 H new ATOM 0 HB2 CYS A 40 0.676 -10.670 -20.524 1.00 63.04 H new ATOM 0 HB3 CYS A 40 2.427 -10.602 -20.519 1.00 63.04 H new ATOM 637 N CYS A 41 3.186 -10.285 -24.052 1.00 44.54 N ATOM 638 CA CYS A 41 4.207 -11.023 -24.777 1.00 1.52 C ATOM 639 C CYS A 41 5.561 -10.363 -24.505 1.00 54.02 C ATOM 640 O CYS A 41 5.640 -9.147 -24.335 1.00 72.32 O ATOM 641 CB CYS A 41 3.898 -11.095 -26.273 1.00 74.14 C ATOM 642 SG CYS A 41 2.673 -9.870 -26.864 1.00 72.40 S ATOM 0 H CYS A 41 2.991 -9.354 -24.420 1.00 44.54 H new ATOM 0 HA CYS A 41 4.230 -12.055 -24.428 1.00 1.52 H new ATOM 0 HB2 CYS A 41 4.826 -10.957 -26.828 1.00 74.14 H new ATOM 0 HB3 CYS A 41 3.533 -12.095 -26.506 1.00 74.14 H new ATOM 647 N LYS A 42 6.592 -11.194 -24.473 1.00 1.00 N ATOM 648 CA LYS A 42 7.938 -10.707 -24.225 1.00 3.41 C ATOM 649 C LYS A 42 8.730 -10.719 -25.534 1.00 53.33 C ATOM 650 O LYS A 42 8.475 -11.544 -26.410 1.00 61.01 O ATOM 651 CB LYS A 42 8.599 -11.506 -23.100 1.00 14.12 C ATOM 652 CG LYS A 42 9.926 -10.870 -22.681 1.00 14.41 C ATOM 653 CD LYS A 42 11.112 -11.682 -23.203 1.00 22.55 C ATOM 654 CE LYS A 42 12.045 -12.087 -22.059 1.00 34.11 C ATOM 655 NZ LYS A 42 12.850 -10.928 -21.612 1.00 71.53 N ATOM 0 H LYS A 42 6.522 -12.202 -24.615 1.00 1.00 H new ATOM 0 HA LYS A 42 7.910 -9.674 -23.878 1.00 3.41 H new ATOM 0 HB2 LYS A 42 7.929 -11.555 -22.242 1.00 14.12 H new ATOM 0 HB3 LYS A 42 8.771 -12.531 -23.430 1.00 14.12 H new ATOM 0 HG2 LYS A 42 9.982 -9.851 -23.064 1.00 14.41 H new ATOM 0 HG3 LYS A 42 9.975 -10.805 -21.594 1.00 14.41 H new ATOM 0 HD2 LYS A 42 10.750 -12.574 -23.715 1.00 22.55 H new ATOM 0 HD3 LYS A 42 11.664 -11.095 -23.937 1.00 22.55 H new ATOM 0 HE2 LYS A 42 11.460 -12.475 -21.225 1.00 34.11 H new ATOM 0 HE3 LYS A 42 12.704 -12.891 -22.387 1.00 34.11 H new ATOM 0 HZ1 LYS A 42 13.477 -11.220 -20.836 1.00 71.53 H new ATOM 0 HZ2 LYS A 42 13.422 -10.576 -22.406 1.00 71.53 H new ATOM 0 HZ3 LYS A 42 12.217 -10.173 -21.280 1.00 71.53 H new