USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 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 Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= -1.57! (180deg=-2.48!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= -15.2! C(o=-15!,f=-22!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.38 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0679 K(o=-0.068,f=-1.9!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 48:sc= 0.53 USER MOD Single : A 39 LYS NZ :NH3+ 170:sc= -3.16! (180deg=-3.98!) USER MOD Single : A 42 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.79) USER MOD ----------------------------------------------------------------- ATOM 74 N LEU A 6 1.112 -9.900 -11.682 1.00 74.11 N ATOM 75 CA LEU A 6 0.541 -10.094 -13.004 1.00 40.13 C ATOM 76 C LEU A 6 -0.051 -11.502 -13.098 1.00 53.51 C ATOM 77 O LEU A 6 0.519 -12.455 -12.571 1.00 21.32 O ATOM 78 CB LEU A 6 1.580 -9.790 -14.086 1.00 32.52 C ATOM 79 CG LEU A 6 2.591 -10.901 -14.375 1.00 22.50 C ATOM 80 CD1 LEU A 6 1.996 -11.954 -15.313 1.00 5.13 C ATOM 81 CD2 LEU A 6 3.900 -10.324 -14.918 1.00 52.10 C ATOM 0 HA LEU A 6 -0.276 -9.393 -13.173 1.00 40.13 H new ATOM 0 HB2 LEU A 6 1.054 -9.555 -15.011 1.00 32.52 H new ATOM 0 HB3 LEU A 6 2.128 -8.894 -13.794 1.00 32.52 H new ATOM 0 HG LEU A 6 2.825 -11.402 -13.436 1.00 22.50 H new ATOM 0 HD11 LEU A 6 2.735 -12.732 -15.502 1.00 5.13 H new ATOM 0 HD12 LEU A 6 1.114 -12.396 -14.850 1.00 5.13 H new ATOM 0 HD13 LEU A 6 1.715 -11.484 -16.255 1.00 5.13 H new ATOM 0 HD21 LEU A 6 4.601 -11.135 -15.115 1.00 52.10 H new ATOM 0 HD22 LEU A 6 3.703 -9.782 -15.843 1.00 52.10 H new ATOM 0 HD23 LEU A 6 4.330 -9.643 -14.183 1.00 52.10 H new ATOM 93 N GLN A 7 -1.188 -11.587 -13.773 1.00 50.22 N ATOM 94 CA GLN A 7 -1.864 -12.862 -13.943 1.00 1.11 C ATOM 95 C GLN A 7 -2.194 -13.095 -15.419 1.00 21.55 C ATOM 96 O GLN A 7 -1.827 -14.124 -15.985 1.00 43.31 O ATOM 97 CB GLN A 7 -3.126 -12.932 -13.081 1.00 60.40 C ATOM 98 CG GLN A 7 -3.714 -14.345 -13.085 1.00 11.15 C ATOM 99 CD GLN A 7 -3.712 -14.943 -11.676 1.00 61.23 C ATOM 100 OE1 GLN A 7 -4.591 -14.696 -10.868 1.00 33.15 O ATOM 101 NE2 GLN A 7 -2.677 -15.742 -11.429 1.00 55.15 N ATOM 0 H GLN A 7 -1.658 -10.794 -14.209 1.00 50.22 H new ATOM 0 HA GLN A 7 -1.193 -13.654 -13.612 1.00 1.11 H new ATOM 0 HB2 GLN A 7 -2.890 -12.635 -12.059 1.00 60.40 H new ATOM 0 HB3 GLN A 7 -3.866 -12.225 -13.455 1.00 60.40 H new ATOM 0 HG2 GLN A 7 -4.733 -14.318 -13.471 1.00 11.15 H new ATOM 0 HG3 GLN A 7 -3.136 -14.982 -13.755 1.00 11.15 H new ATOM 0 HE21 GLN A 7 -1.976 -15.906 -12.151 1.00 55.15 H new ATOM 0 HE22 GLN A 7 -2.585 -16.190 -10.517 1.00 55.15 H new ATOM 110 N LYS A 8 -2.883 -12.124 -15.999 1.00 32.12 N ATOM 111 CA LYS A 8 -3.267 -12.211 -17.398 1.00 22.14 C ATOM 112 C LYS A 8 -4.278 -11.107 -17.714 1.00 63.13 C ATOM 113 O LYS A 8 -3.905 -10.040 -18.199 1.00 11.45 O ATOM 114 CB LYS A 8 -3.768 -13.618 -17.729 1.00 55.11 C ATOM 115 CG LYS A 8 -4.490 -14.239 -16.531 1.00 64.31 C ATOM 116 CD LYS A 8 -5.890 -14.716 -16.921 1.00 70.33 C ATOM 117 CE LYS A 8 -6.931 -14.253 -15.900 1.00 71.31 C ATOM 118 NZ LYS A 8 -8.274 -14.196 -16.519 1.00 73.10 N ATOM 0 H LYS A 8 -3.186 -11.273 -15.526 1.00 32.12 H new ATOM 0 HA LYS A 8 -2.403 -12.046 -18.042 1.00 22.14 H new ATOM 0 HB2 LYS A 8 -4.444 -13.576 -18.583 1.00 55.11 H new ATOM 0 HB3 LYS A 8 -2.927 -14.249 -18.018 1.00 55.11 H new ATOM 0 HG2 LYS A 8 -3.910 -15.078 -16.147 1.00 64.31 H new ATOM 0 HG3 LYS A 8 -4.562 -13.507 -15.726 1.00 64.31 H new ATOM 0 HD2 LYS A 8 -6.147 -14.332 -17.908 1.00 70.33 H new ATOM 0 HD3 LYS A 8 -5.901 -15.804 -16.990 1.00 70.33 H new ATOM 0 HE2 LYS A 8 -6.944 -14.936 -15.050 1.00 71.31 H new ATOM 0 HE3 LYS A 8 -6.659 -13.270 -15.515 1.00 71.31 H new ATOM 0 HZ1 LYS A 8 -8.886 -13.566 -15.962 1.00 73.10 H new ATOM 0 HZ2 LYS A 8 -8.194 -13.832 -17.490 1.00 73.10 H new ATOM 0 HZ3 LYS A 8 -8.687 -15.150 -16.541 1.00 73.10 H new ATOM 132 N TYR A 9 -5.537 -11.402 -17.428 1.00 31.31 N ATOM 133 CA TYR A 9 -6.604 -10.448 -17.676 1.00 75.11 C ATOM 134 C TYR A 9 -6.199 -9.043 -17.228 1.00 44.52 C ATOM 135 O TYR A 9 -6.755 -8.052 -17.700 1.00 3.00 O ATOM 136 CB TYR A 9 -7.793 -10.916 -16.833 1.00 44.23 C ATOM 137 CG TYR A 9 -7.620 -10.683 -15.331 1.00 41.11 C ATOM 138 CD1 TYR A 9 -6.430 -11.013 -14.714 1.00 35.32 C ATOM 139 CD2 TYR A 9 -8.653 -10.142 -14.593 1.00 74.52 C ATOM 140 CE1 TYR A 9 -6.268 -10.794 -13.300 1.00 21.11 C ATOM 141 CE2 TYR A 9 -8.491 -9.923 -13.179 1.00 62.33 C ATOM 142 CZ TYR A 9 -7.306 -10.260 -12.602 1.00 51.14 C ATOM 143 OH TYR A 9 -7.152 -10.053 -11.267 1.00 55.11 O ATOM 0 H TYR A 9 -5.842 -12.289 -17.027 1.00 31.31 H new ATOM 0 HA TYR A 9 -6.837 -10.402 -18.740 1.00 75.11 H new ATOM 0 HB2 TYR A 9 -8.691 -10.397 -17.170 1.00 44.23 H new ATOM 0 HB3 TYR A 9 -7.954 -11.980 -17.009 1.00 44.23 H new ATOM 0 HD1 TYR A 9 -5.621 -11.435 -15.292 1.00 35.32 H new ATOM 0 HD2 TYR A 9 -9.583 -9.883 -15.076 1.00 74.52 H new ATOM 0 HE1 TYR A 9 -5.343 -11.048 -12.805 1.00 21.11 H new ATOM 0 HE2 TYR A 9 -9.292 -9.501 -12.590 1.00 62.33 H new ATOM 0 HH TYR A 9 -7.974 -9.666 -10.899 1.00 55.11 H new ATOM 153 N TYR A 10 -5.232 -9.001 -16.323 1.00 13.43 N ATOM 154 CA TYR A 10 -4.745 -7.733 -15.806 1.00 15.12 C ATOM 155 C TYR A 10 -3.238 -7.789 -15.547 1.00 55.41 C ATOM 156 O TYR A 10 -2.699 -6.956 -14.820 1.00 22.44 O ATOM 157 CB TYR A 10 -5.471 -7.513 -14.477 1.00 52.31 C ATOM 158 CG TYR A 10 -4.725 -8.065 -13.261 1.00 64.23 C ATOM 159 CD1 TYR A 10 -3.984 -9.224 -13.375 1.00 24.24 C ATOM 160 CD2 TYR A 10 -4.792 -7.405 -12.051 1.00 50.14 C ATOM 161 CE1 TYR A 10 -3.281 -9.744 -12.230 1.00 60.33 C ATOM 162 CE2 TYR A 10 -4.089 -7.925 -10.907 1.00 73.01 C ATOM 163 CZ TYR A 10 -3.368 -9.069 -11.053 1.00 54.01 C ATOM 164 OH TYR A 10 -2.705 -9.560 -9.972 1.00 62.24 O ATOM 0 H TYR A 10 -4.773 -9.825 -15.934 1.00 13.43 H new ATOM 0 HA TYR A 10 -4.929 -6.931 -16.521 1.00 15.12 H new ATOM 0 HB2 TYR A 10 -5.634 -6.444 -14.336 1.00 52.31 H new ATOM 0 HB3 TYR A 10 -6.454 -7.981 -14.530 1.00 52.31 H new ATOM 0 HD1 TYR A 10 -3.931 -9.741 -14.322 1.00 24.24 H new ATOM 0 HD2 TYR A 10 -5.372 -6.498 -11.962 1.00 50.14 H new ATOM 0 HE1 TYR A 10 -2.698 -10.650 -12.305 1.00 60.33 H new ATOM 0 HE2 TYR A 10 -4.133 -7.418 -9.954 1.00 73.01 H new ATOM 0 HH TYR A 10 -2.857 -8.974 -9.201 1.00 62.24 H new ATOM 174 N CYS A 11 -2.602 -8.778 -16.157 1.00 42.51 N ATOM 175 CA CYS A 11 -1.168 -8.953 -16.002 1.00 3.31 C ATOM 176 C CYS A 11 -0.479 -7.644 -16.394 1.00 62.33 C ATOM 177 O CYS A 11 -0.411 -7.304 -17.574 1.00 50.04 O ATOM 178 CB CYS A 11 -0.651 -10.138 -16.820 1.00 42.31 C ATOM 179 SG CYS A 11 0.993 -9.884 -17.584 1.00 33.21 S ATOM 0 H CYS A 11 -3.053 -9.466 -16.759 1.00 42.51 H new ATOM 0 HA CYS A 11 -0.938 -9.186 -14.962 1.00 3.31 H new ATOM 0 HB2 CYS A 11 -0.604 -11.015 -16.174 1.00 42.31 H new ATOM 0 HB3 CYS A 11 -1.372 -10.360 -17.607 1.00 42.31 H new ATOM 284 N CYS A 18 -0.899 -5.344 -21.446 1.00 41.25 N ATOM 285 CA CYS A 18 -0.335 -6.161 -22.507 1.00 23.40 C ATOM 286 C CYS A 18 0.195 -5.231 -23.600 1.00 61.43 C ATOM 287 O CYS A 18 -0.058 -4.028 -23.573 1.00 31.01 O ATOM 288 CB CYS A 18 -1.355 -7.162 -23.054 1.00 11.24 C ATOM 289 SG CYS A 18 -3.105 -6.688 -22.803 1.00 3.22 S ATOM 0 HA CYS A 18 0.486 -6.759 -22.111 1.00 23.40 H new ATOM 0 HB2 CYS A 18 -1.178 -7.293 -24.122 1.00 11.24 H new ATOM 0 HB3 CYS A 18 -1.184 -8.129 -22.581 1.00 11.24 H new ATOM 294 N HIS A 19 0.921 -5.825 -24.537 1.00 13.52 N ATOM 295 CA HIS A 19 1.488 -5.064 -25.637 1.00 62.23 C ATOM 296 C HIS A 19 0.473 -4.028 -26.123 1.00 13.13 C ATOM 297 O HIS A 19 -0.713 -4.329 -26.253 1.00 2.40 O ATOM 298 CB HIS A 19 1.964 -5.996 -26.753 1.00 73.44 C ATOM 299 CG HIS A 19 2.599 -5.281 -27.922 1.00 74.31 C ATOM 300 ND1 HIS A 19 2.007 -4.199 -28.550 1.00 73.44 N ATOM 301 CD2 HIS A 19 3.779 -5.504 -28.569 1.00 11.44 C ATOM 302 CE1 HIS A 19 2.803 -3.798 -29.530 1.00 0.51 C ATOM 303 NE2 HIS A 19 3.901 -4.607 -29.540 1.00 34.40 N ATOM 0 H HIS A 19 1.129 -6.823 -24.557 1.00 13.52 H new ATOM 0 HA HIS A 19 2.370 -4.523 -25.293 1.00 62.23 H new ATOM 0 HB2 HIS A 19 2.683 -6.704 -26.339 1.00 73.44 H new ATOM 0 HB3 HIS A 19 1.115 -6.577 -27.113 1.00 73.44 H new ATOM 0 HD1 HIS A 19 1.110 -3.781 -28.301 1.00 73.44 H new ATOM 0 HD2 HIS A 19 4.493 -6.279 -28.332 1.00 11.44 H new ATOM 0 HE1 HIS A 19 2.615 -2.975 -30.203 1.00 0.51 H new ATOM 312 N PRO A 20 0.988 -2.797 -26.384 1.00 2.32 N ATOM 313 CA PRO A 20 0.140 -1.714 -26.852 1.00 32.00 C ATOM 314 C PRO A 20 -0.234 -1.907 -28.323 1.00 35.41 C ATOM 315 O PRO A 20 0.588 -2.350 -29.123 1.00 50.24 O ATOM 316 CB PRO A 20 0.945 -0.449 -26.605 1.00 51.43 C ATOM 317 CG PRO A 20 2.388 -0.898 -26.442 1.00 51.22 C ATOM 318 CD PRO A 20 2.387 -2.404 -26.241 1.00 22.31 C ATOM 0 HA PRO A 20 -0.815 -1.671 -26.328 1.00 32.00 H new ATOM 0 HB2 PRO A 20 0.844 0.247 -27.438 1.00 51.43 H new ATOM 0 HB3 PRO A 20 0.594 0.069 -25.713 1.00 51.43 H new ATOM 0 HG2 PRO A 20 2.973 -0.631 -27.322 1.00 51.22 H new ATOM 0 HG3 PRO A 20 2.849 -0.399 -25.589 1.00 51.22 H new ATOM 0 HD2 PRO A 20 3.016 -2.902 -26.979 1.00 22.31 H new ATOM 0 HD3 PRO A 20 2.775 -2.672 -25.258 1.00 22.31 H new ATOM 326 N VAL A 21 -1.476 -1.566 -28.634 1.00 73.21 N ATOM 327 CA VAL A 21 -1.970 -1.697 -29.995 1.00 4.44 C ATOM 328 C VAL A 21 -2.324 -3.160 -30.266 1.00 30.00 C ATOM 329 O VAL A 21 -3.465 -3.474 -30.602 1.00 62.11 O ATOM 330 CB VAL A 21 -0.941 -1.138 -30.980 1.00 21.00 C ATOM 331 CG1 VAL A 21 -1.588 -0.831 -32.332 1.00 65.12 C ATOM 332 CG2 VAL A 21 -0.251 0.102 -30.408 1.00 22.11 C ATOM 0 H VAL A 21 -2.155 -1.199 -27.967 1.00 73.21 H new ATOM 0 HA VAL A 21 -2.880 -1.113 -30.129 1.00 4.44 H new ATOM 0 HB VAL A 21 -0.179 -1.901 -31.138 1.00 21.00 H new ATOM 0 HG11 VAL A 21 -0.835 -0.435 -33.014 1.00 65.12 H new ATOM 0 HG12 VAL A 21 -2.011 -1.745 -32.749 1.00 65.12 H new ATOM 0 HG13 VAL A 21 -2.380 -0.094 -32.198 1.00 65.12 H new ATOM 0 HG21 VAL A 21 0.475 0.479 -31.128 1.00 22.11 H new ATOM 0 HG22 VAL A 21 -0.995 0.872 -30.206 1.00 22.11 H new ATOM 0 HG23 VAL A 21 0.260 -0.161 -29.481 1.00 22.11 H new ATOM 342 N PHE A 22 -1.325 -4.016 -30.110 1.00 31.31 N ATOM 343 CA PHE A 22 -1.517 -5.439 -30.334 1.00 32.12 C ATOM 344 C PHE A 22 -0.400 -6.253 -29.678 1.00 62.10 C ATOM 345 O PHE A 22 0.228 -5.796 -28.724 1.00 61.12 O ATOM 346 CB PHE A 22 -1.475 -5.663 -31.847 1.00 22.44 C ATOM 347 CG PHE A 22 -0.067 -5.880 -32.404 1.00 64.04 C ATOM 348 CD1 PHE A 22 1.004 -5.316 -31.785 1.00 5.33 C ATOM 349 CD2 PHE A 22 0.114 -6.637 -33.520 1.00 0.21 C ATOM 350 CE1 PHE A 22 2.311 -5.517 -32.302 1.00 43.44 C ATOM 351 CE2 PHE A 22 1.421 -6.838 -34.038 1.00 11.34 C ATOM 352 CZ PHE A 22 2.492 -6.273 -33.418 1.00 20.41 C ATOM 0 H PHE A 22 -0.380 -3.752 -29.831 1.00 31.31 H new ATOM 0 HA PHE A 22 -2.465 -5.759 -29.902 1.00 32.12 H new ATOM 0 HB2 PHE A 22 -2.090 -6.529 -32.093 1.00 22.44 H new ATOM 0 HB3 PHE A 22 -1.923 -4.803 -32.344 1.00 22.44 H new ATOM 0 HD1 PHE A 22 0.861 -4.715 -30.899 1.00 5.33 H new ATOM 0 HD2 PHE A 22 -0.737 -7.085 -34.012 1.00 0.21 H new ATOM 0 HE1 PHE A 22 3.161 -5.070 -31.809 1.00 43.44 H new ATOM 0 HE2 PHE A 22 1.565 -7.439 -34.924 1.00 11.34 H new ATOM 0 HZ PHE A 22 3.486 -6.425 -33.812 1.00 20.41 H new ATOM 362 N CYS A 23 -0.186 -7.445 -30.216 1.00 1.04 N ATOM 363 CA CYS A 23 0.845 -8.327 -29.695 1.00 13.14 C ATOM 364 C CYS A 23 1.436 -9.118 -30.863 1.00 42.43 C ATOM 365 O CYS A 23 0.700 -9.673 -31.677 1.00 42.24 O ATOM 366 CB CYS A 23 0.301 -9.247 -28.600 1.00 22.22 C ATOM 367 SG CYS A 23 1.170 -9.126 -26.994 1.00 11.42 S ATOM 0 H CYS A 23 -0.709 -7.821 -31.007 1.00 1.04 H new ATOM 0 HA CYS A 23 1.630 -7.735 -29.225 1.00 13.14 H new ATOM 0 HB2 CYS A 23 -0.754 -9.019 -28.445 1.00 22.22 H new ATOM 0 HB3 CYS A 23 0.356 -10.278 -28.950 1.00 22.22 H new ATOM 372 N PRO A 24 2.795 -9.144 -30.910 1.00 61.01 N ATOM 373 CA PRO A 24 3.494 -9.857 -31.965 1.00 71.45 C ATOM 374 C PRO A 24 3.438 -11.369 -31.736 1.00 32.13 C ATOM 375 O PRO A 24 2.517 -11.869 -31.092 1.00 75.00 O ATOM 376 CB PRO A 24 4.910 -9.305 -31.943 1.00 32.21 C ATOM 377 CG PRO A 24 5.079 -8.646 -30.584 1.00 34.45 C ATOM 378 CD PRO A 24 3.699 -8.498 -29.963 1.00 1.10 C ATOM 0 HA PRO A 24 3.039 -9.710 -32.944 1.00 71.45 H new ATOM 0 HB2 PRO A 24 5.642 -10.100 -32.085 1.00 32.21 H new ATOM 0 HB3 PRO A 24 5.061 -8.585 -32.748 1.00 32.21 H new ATOM 0 HG2 PRO A 24 5.723 -9.250 -29.944 1.00 34.45 H new ATOM 0 HG3 PRO A 24 5.557 -7.672 -30.689 1.00 34.45 H new ATOM 0 HD2 PRO A 24 3.652 -8.974 -28.984 1.00 1.10 H new ATOM 0 HD3 PRO A 24 3.439 -7.449 -29.820 1.00 1.10 H new ATOM 386 N ARG A 25 4.435 -12.055 -32.275 1.00 3.34 N ATOM 387 CA ARG A 25 4.511 -13.499 -32.136 1.00 62.13 C ATOM 388 C ARG A 25 5.929 -13.921 -31.746 1.00 20.15 C ATOM 389 O ARG A 25 6.877 -13.155 -31.912 1.00 14.32 O ATOM 390 CB ARG A 25 4.119 -14.199 -33.439 1.00 43.54 C ATOM 391 CG ARG A 25 2.684 -14.723 -33.370 1.00 33.23 C ATOM 392 CD ARG A 25 1.718 -13.773 -34.081 1.00 33.24 C ATOM 393 NE ARG A 25 0.490 -13.601 -33.272 1.00 22.11 N ATOM 394 CZ ARG A 25 -0.487 -14.514 -33.186 1.00 41.11 C ATOM 395 NH1 ARG A 25 -0.386 -15.668 -33.859 1.00 32.55 N ATOM 396 NH2 ARG A 25 -1.565 -14.272 -32.428 1.00 20.24 N ATOM 0 H ARG A 25 5.197 -11.637 -32.809 1.00 3.34 H new ATOM 0 HA ARG A 25 3.812 -13.794 -31.353 1.00 62.13 H new ATOM 0 HB2 ARG A 25 4.216 -13.504 -34.273 1.00 43.54 H new ATOM 0 HB3 ARG A 25 4.803 -15.026 -33.632 1.00 43.54 H new ATOM 0 HG2 ARG A 25 2.631 -15.711 -33.828 1.00 33.23 H new ATOM 0 HG3 ARG A 25 2.385 -14.839 -32.328 1.00 33.23 H new ATOM 0 HD2 ARG A 25 2.197 -12.807 -34.241 1.00 33.24 H new ATOM 0 HD3 ARG A 25 1.463 -14.169 -35.064 1.00 33.24 H new ATOM 0 HE ARG A 25 0.381 -12.733 -32.747 1.00 22.11 H new ATOM 0 HH11 ARG A 25 0.434 -15.851 -34.437 1.00 32.55 H new ATOM 0 HH12 ARG A 25 -1.130 -16.363 -33.794 1.00 32.55 H new ATOM 0 HH21 ARG A 25 -1.642 -13.393 -31.917 1.00 20.24 H new ATOM 0 HH22 ARG A 25 -2.309 -14.967 -32.362 1.00 20.24 H new ATOM 410 N ARG A 26 6.030 -15.139 -31.234 1.00 13.15 N ATOM 411 CA ARG A 26 7.316 -15.672 -30.818 1.00 10.02 C ATOM 412 C ARG A 26 7.792 -14.974 -29.542 1.00 64.32 C ATOM 413 O ARG A 26 8.762 -15.405 -28.920 1.00 44.12 O ATOM 414 CB ARG A 26 8.368 -15.490 -31.914 1.00 11.12 C ATOM 415 CG ARG A 26 7.833 -15.954 -33.270 1.00 32.52 C ATOM 416 CD ARG A 26 8.133 -17.437 -33.499 1.00 33.33 C ATOM 417 NE ARG A 26 6.975 -18.094 -34.146 1.00 12.23 N ATOM 418 CZ ARG A 26 6.931 -19.394 -34.467 1.00 1.04 C ATOM 419 NH1 ARG A 26 7.980 -20.185 -34.203 1.00 1.24 N ATOM 420 NH2 ARG A 26 5.838 -19.903 -35.052 1.00 24.54 N ATOM 0 H ARG A 26 5.242 -15.772 -31.098 1.00 13.15 H new ATOM 0 HA ARG A 26 7.188 -16.737 -30.627 1.00 10.02 H new ATOM 0 HB2 ARG A 26 8.659 -14.441 -31.973 1.00 11.12 H new ATOM 0 HB3 ARG A 26 9.265 -16.055 -31.660 1.00 11.12 H new ATOM 0 HG2 ARG A 26 6.757 -15.785 -33.318 1.00 32.52 H new ATOM 0 HG3 ARG A 26 8.284 -15.361 -34.065 1.00 32.52 H new ATOM 0 HD2 ARG A 26 9.019 -17.545 -34.125 1.00 33.33 H new ATOM 0 HD3 ARG A 26 8.353 -17.923 -32.548 1.00 33.33 H new ATOM 0 HE ARG A 26 6.159 -17.521 -34.361 1.00 12.23 H new ATOM 0 HH11 ARG A 26 8.812 -19.797 -33.758 1.00 1.24 H new ATOM 0 HH12 ARG A 26 7.947 -21.175 -34.447 1.00 1.24 H new ATOM 0 HH21 ARG A 26 5.040 -19.301 -35.253 1.00 24.54 H new ATOM 0 HH22 ARG A 26 5.804 -20.893 -35.296 1.00 24.54 H new ATOM 434 N TYR A 27 7.088 -13.909 -29.190 1.00 42.33 N ATOM 435 CA TYR A 27 7.427 -13.147 -28.000 1.00 61.30 C ATOM 436 C TYR A 27 7.562 -14.064 -26.783 1.00 20.14 C ATOM 437 O TYR A 27 8.577 -14.740 -26.619 1.00 51.33 O ATOM 438 CB TYR A 27 6.262 -12.183 -27.770 1.00 52.25 C ATOM 439 CG TYR A 27 4.891 -12.772 -28.107 1.00 34.34 C ATOM 440 CD1 TYR A 27 4.706 -14.140 -28.096 1.00 0.04 C ATOM 441 CD2 TYR A 27 3.838 -11.936 -28.421 1.00 22.53 C ATOM 442 CE1 TYR A 27 3.415 -14.695 -28.412 1.00 4.10 C ATOM 443 CE2 TYR A 27 2.548 -12.491 -28.737 1.00 74.40 C ATOM 444 CZ TYR A 27 2.400 -13.843 -28.717 1.00 71.21 C ATOM 445 OH TYR A 27 1.181 -14.367 -29.016 1.00 20.32 O ATOM 0 H TYR A 27 6.284 -13.555 -29.708 1.00 42.33 H new ATOM 0 HA TYR A 27 8.377 -12.630 -28.133 1.00 61.30 H new ATOM 0 HB2 TYR A 27 6.264 -11.869 -26.726 1.00 52.25 H new ATOM 0 HB3 TYR A 27 6.420 -11.288 -28.372 1.00 52.25 H new ATOM 0 HD1 TYR A 27 5.529 -14.794 -27.850 1.00 0.04 H new ATOM 0 HD2 TYR A 27 3.982 -10.866 -28.430 1.00 22.53 H new ATOM 0 HE1 TYR A 27 3.257 -15.763 -28.407 1.00 4.10 H new ATOM 0 HE2 TYR A 27 1.716 -11.848 -28.984 1.00 74.40 H new ATOM 0 HH TYR A 27 0.552 -13.641 -29.212 1.00 20.32 H new ATOM 455 N LYS A 28 6.524 -14.058 -25.959 1.00 60.02 N ATOM 456 CA LYS A 28 6.514 -14.881 -24.762 1.00 11.34 C ATOM 457 C LYS A 28 5.230 -14.612 -23.974 1.00 72.13 C ATOM 458 O LYS A 28 5.063 -13.538 -23.399 1.00 44.30 O ATOM 459 CB LYS A 28 7.791 -14.660 -23.949 1.00 2.52 C ATOM 460 CG LYS A 28 8.039 -13.168 -23.712 1.00 63.34 C ATOM 461 CD LYS A 28 9.455 -12.925 -23.185 1.00 51.13 C ATOM 462 CE LYS A 28 9.499 -13.038 -21.660 1.00 51.01 C ATOM 463 NZ LYS A 28 10.243 -14.250 -21.252 1.00 31.44 N ATOM 0 H LYS A 28 5.684 -13.496 -26.097 1.00 60.02 H new ATOM 0 HA LYS A 28 6.511 -15.938 -25.027 1.00 11.34 H new ATOM 0 HB2 LYS A 28 7.711 -15.176 -22.992 1.00 2.52 H new ATOM 0 HB3 LYS A 28 8.641 -15.095 -24.475 1.00 2.52 H new ATOM 0 HG2 LYS A 28 7.894 -12.619 -24.643 1.00 63.34 H new ATOM 0 HG3 LYS A 28 7.310 -12.783 -22.998 1.00 63.34 H new ATOM 0 HD2 LYS A 28 10.140 -13.648 -23.627 1.00 51.13 H new ATOM 0 HD3 LYS A 28 9.796 -11.936 -23.490 1.00 51.13 H new ATOM 0 HE2 LYS A 28 9.974 -12.153 -21.237 1.00 51.01 H new ATOM 0 HE3 LYS A 28 8.485 -13.076 -21.263 1.00 51.01 H new ATOM 0 HZ1 LYS A 28 10.264 -14.312 -20.214 1.00 31.44 H new ATOM 0 HZ2 LYS A 28 9.773 -15.093 -21.640 1.00 31.44 H new ATOM 0 HZ3 LYS A 28 11.216 -14.199 -21.615 1.00 31.44 H new ATOM 477 N GLN A 29 4.355 -15.607 -23.974 1.00 53.21 N ATOM 478 CA GLN A 29 3.091 -15.491 -23.267 1.00 34.40 C ATOM 479 C GLN A 29 3.336 -15.312 -21.767 1.00 74.24 C ATOM 480 O GLN A 29 3.996 -16.138 -21.140 1.00 24.42 O ATOM 481 CB GLN A 29 2.199 -16.705 -23.536 1.00 22.44 C ATOM 482 CG GLN A 29 0.769 -16.452 -23.056 1.00 35.21 C ATOM 483 CD GLN A 29 0.041 -17.770 -22.780 1.00 43.15 C ATOM 484 OE1 GLN A 29 0.609 -18.848 -22.848 1.00 12.21 O ATOM 485 NE2 GLN A 29 -1.243 -17.624 -22.467 1.00 40.21 N ATOM 0 H GLN A 29 4.496 -16.497 -24.452 1.00 53.21 H new ATOM 0 HA GLN A 29 2.569 -14.609 -23.638 1.00 34.40 H new ATOM 0 HB2 GLN A 29 2.194 -16.928 -24.603 1.00 22.44 H new ATOM 0 HB3 GLN A 29 2.607 -17.580 -23.030 1.00 22.44 H new ATOM 0 HG2 GLN A 29 0.788 -15.846 -22.150 1.00 35.21 H new ATOM 0 HG3 GLN A 29 0.224 -15.882 -23.809 1.00 35.21 H new ATOM 0 HE21 GLN A 29 -1.656 -16.692 -22.428 1.00 40.21 H new ATOM 0 HE22 GLN A 29 -1.815 -18.444 -22.266 1.00 40.21 H new ATOM 494 N ILE A 30 2.790 -14.228 -21.236 1.00 40.14 N ATOM 495 CA ILE A 30 2.941 -13.930 -19.822 1.00 41.13 C ATOM 496 C ILE A 30 1.615 -13.402 -19.272 1.00 75.32 C ATOM 497 O ILE A 30 1.570 -12.850 -18.174 1.00 35.21 O ATOM 498 CB ILE A 30 4.121 -12.982 -19.598 1.00 13.33 C ATOM 499 CG1 ILE A 30 5.396 -13.532 -20.239 1.00 42.44 C ATOM 500 CG2 ILE A 30 4.310 -12.685 -18.109 1.00 20.34 C ATOM 501 CD1 ILE A 30 5.968 -14.689 -19.418 1.00 42.20 C ATOM 0 H ILE A 30 2.242 -13.545 -21.760 1.00 40.14 H new ATOM 0 HA ILE A 30 3.179 -14.836 -19.265 1.00 41.13 H new ATOM 0 HB ILE A 30 3.897 -12.035 -20.090 1.00 13.33 H new ATOM 0 HG12 ILE A 30 5.180 -13.872 -21.252 1.00 42.44 H new ATOM 0 HG13 ILE A 30 6.138 -12.738 -20.321 1.00 42.44 H new ATOM 0 HG21 ILE A 30 5.155 -12.009 -17.977 1.00 20.34 H new ATOM 0 HG22 ILE A 30 3.407 -12.219 -17.713 1.00 20.34 H new ATOM 0 HG23 ILE A 30 4.502 -13.615 -17.574 1.00 20.34 H new ATOM 0 HD11 ILE A 30 6.874 -15.061 -19.896 1.00 42.20 H new ATOM 0 HD12 ILE A 30 6.205 -14.340 -18.413 1.00 42.20 H new ATOM 0 HD13 ILE A 30 5.233 -15.492 -19.359 1.00 42.20 H new ATOM 513 N GLY A 31 0.567 -13.591 -20.061 1.00 12.32 N ATOM 514 CA GLY A 31 -0.757 -13.141 -19.666 1.00 54.45 C ATOM 515 C GLY A 31 -1.601 -12.779 -20.891 1.00 22.12 C ATOM 516 O GLY A 31 -1.100 -12.775 -22.014 1.00 54.44 O ATOM 0 H GLY A 31 0.608 -14.049 -20.971 1.00 12.32 H new ATOM 0 HA2 GLY A 31 -1.256 -13.924 -19.095 1.00 54.45 H new ATOM 0 HA3 GLY A 31 -0.670 -12.274 -19.011 1.00 54.45 H new ATOM 520 N THR A 32 -2.866 -12.485 -20.632 1.00 14.23 N ATOM 521 CA THR A 32 -3.784 -12.123 -21.699 1.00 11.15 C ATOM 522 C THR A 32 -4.826 -11.125 -21.190 1.00 12.02 C ATOM 523 O THR A 32 -5.544 -11.406 -20.231 1.00 4.31 O ATOM 524 CB THR A 32 -4.396 -13.411 -22.253 1.00 40.21 C ATOM 525 OG1 THR A 32 -4.388 -14.305 -21.143 1.00 40.25 O ATOM 526 CG2 THR A 32 -3.494 -14.090 -23.286 1.00 31.45 C ATOM 0 H THR A 32 -3.277 -12.490 -19.699 1.00 14.23 H new ATOM 0 HA THR A 32 -3.265 -11.616 -22.513 1.00 11.15 H new ATOM 0 HB THR A 32 -5.362 -13.189 -22.705 1.00 40.21 H new ATOM 0 HG1 THR A 32 -4.770 -15.166 -21.414 1.00 40.25 H new ATOM 0 HG21 THR A 32 -3.975 -14.999 -23.647 1.00 31.45 H new ATOM 0 HG22 THR A 32 -3.324 -13.412 -24.123 1.00 31.45 H new ATOM 0 HG23 THR A 32 -2.539 -14.343 -22.825 1.00 31.45 H new ATOM 534 N CYS A 33 -4.877 -9.980 -21.855 1.00 23.20 N ATOM 535 CA CYS A 33 -5.819 -8.939 -21.482 1.00 72.02 C ATOM 536 C CYS A 33 -6.524 -8.453 -22.750 1.00 74.10 C ATOM 537 O CYS A 33 -6.265 -8.958 -23.841 1.00 72.31 O ATOM 538 CB CYS A 33 -5.131 -7.793 -20.737 1.00 60.52 C ATOM 539 SG CYS A 33 -3.314 -7.728 -20.941 1.00 44.42 S ATOM 0 H CYS A 33 -4.281 -9.751 -22.650 1.00 23.20 H new ATOM 0 HA CYS A 33 -6.557 -9.344 -20.789 1.00 72.02 H new ATOM 0 HB2 CYS A 33 -5.555 -6.849 -21.079 1.00 60.52 H new ATOM 0 HB3 CYS A 33 -5.361 -7.879 -19.675 1.00 60.52 H new ATOM 544 N GLY A 34 -7.402 -7.478 -22.564 1.00 31.21 N ATOM 545 CA GLY A 34 -8.146 -6.918 -23.679 1.00 75.42 C ATOM 546 C GLY A 34 -8.534 -8.007 -24.682 1.00 30.54 C ATOM 547 O GLY A 34 -8.795 -9.146 -24.297 1.00 24.35 O ATOM 0 H GLY A 34 -7.615 -7.062 -21.657 1.00 31.21 H new ATOM 0 HA2 GLY A 34 -9.044 -6.423 -23.309 1.00 75.42 H new ATOM 0 HA3 GLY A 34 -7.544 -6.158 -24.177 1.00 75.42 H new ATOM 551 N LEU A 35 -8.560 -7.619 -25.948 1.00 63.31 N ATOM 552 CA LEU A 35 -8.911 -8.548 -27.009 1.00 30.34 C ATOM 553 C LEU A 35 -7.884 -9.682 -27.049 1.00 10.32 C ATOM 554 O LEU A 35 -6.910 -9.669 -26.298 1.00 10.42 O ATOM 555 CB LEU A 35 -9.064 -7.809 -28.340 1.00 24.34 C ATOM 556 CG LEU A 35 -10.455 -7.851 -28.974 1.00 71.23 C ATOM 557 CD1 LEU A 35 -11.279 -6.627 -28.571 1.00 0.13 C ATOM 558 CD2 LEU A 35 -10.360 -8.003 -30.494 1.00 13.41 C ATOM 0 H LEU A 35 -8.344 -6.673 -26.264 1.00 63.31 H new ATOM 0 HA LEU A 35 -9.881 -9.003 -26.811 1.00 30.34 H new ATOM 0 HB2 LEU A 35 -8.787 -6.766 -28.188 1.00 24.34 H new ATOM 0 HB3 LEU A 35 -8.350 -8.228 -29.049 1.00 24.34 H new ATOM 0 HG LEU A 35 -10.977 -8.729 -28.594 1.00 71.23 H new ATOM 0 HD11 LEU A 35 -12.263 -6.682 -29.036 1.00 0.13 H new ATOM 0 HD12 LEU A 35 -11.390 -6.604 -27.487 1.00 0.13 H new ATOM 0 HD13 LEU A 35 -10.771 -5.721 -28.903 1.00 0.13 H new ATOM 0 HD21 LEU A 35 -11.363 -8.030 -30.920 1.00 13.41 H new ATOM 0 HD22 LEU A 35 -9.811 -7.158 -30.911 1.00 13.41 H new ATOM 0 HD23 LEU A 35 -9.838 -8.929 -30.735 1.00 13.41 H new ATOM 570 N PRO A 36 -8.144 -10.661 -27.956 1.00 43.34 N ATOM 571 CA PRO A 36 -7.253 -11.799 -28.104 1.00 73.43 C ATOM 572 C PRO A 36 -5.975 -11.403 -28.846 1.00 21.13 C ATOM 573 O PRO A 36 -5.114 -12.244 -29.099 1.00 61.31 O ATOM 574 CB PRO A 36 -8.071 -12.844 -28.846 1.00 62.23 C ATOM 575 CG PRO A 36 -9.222 -12.091 -29.493 1.00 44.32 C ATOM 576 CD PRO A 36 -9.287 -10.709 -28.862 1.00 75.44 C ATOM 0 HA PRO A 36 -6.906 -12.189 -27.147 1.00 73.43 H new ATOM 0 HB2 PRO A 36 -7.466 -13.353 -29.597 1.00 62.23 H new ATOM 0 HB3 PRO A 36 -8.440 -13.609 -28.162 1.00 62.23 H new ATOM 0 HG2 PRO A 36 -9.070 -12.013 -30.569 1.00 44.32 H new ATOM 0 HG3 PRO A 36 -10.160 -12.624 -29.342 1.00 44.32 H new ATOM 0 HD2 PRO A 36 -9.227 -9.926 -29.617 1.00 75.44 H new ATOM 0 HD3 PRO A 36 -10.224 -10.563 -28.325 1.00 75.44 H new ATOM 584 N GLY A 37 -5.892 -10.122 -29.173 1.00 5.14 N ATOM 585 CA GLY A 37 -4.733 -9.604 -29.880 1.00 4.12 C ATOM 586 C GLY A 37 -3.803 -8.847 -28.929 1.00 20.43 C ATOM 587 O GLY A 37 -2.746 -8.369 -29.338 1.00 20.52 O ATOM 0 H GLY A 37 -6.608 -9.427 -28.961 1.00 5.14 H new ATOM 0 HA2 GLY A 37 -4.190 -10.426 -30.347 1.00 4.12 H new ATOM 0 HA3 GLY A 37 -5.058 -8.940 -30.681 1.00 4.12 H new ATOM 591 N THR A 38 -4.231 -8.762 -27.678 1.00 24.24 N ATOM 592 CA THR A 38 -3.450 -8.072 -26.665 1.00 63.01 C ATOM 593 C THR A 38 -3.125 -9.017 -25.506 1.00 41.34 C ATOM 594 O THR A 38 -3.981 -9.294 -24.668 1.00 74.54 O ATOM 595 CB THR A 38 -4.228 -6.827 -26.235 1.00 34.45 C ATOM 596 OG1 THR A 38 -5.590 -7.248 -26.247 1.00 23.34 O ATOM 597 CG2 THR A 38 -4.174 -5.712 -27.280 1.00 50.21 C ATOM 0 H THR A 38 -5.109 -9.159 -27.343 1.00 24.24 H new ATOM 0 HA THR A 38 -2.486 -7.750 -27.060 1.00 63.01 H new ATOM 0 HB THR A 38 -3.828 -6.458 -25.290 1.00 34.45 H new ATOM 0 HG1 THR A 38 -5.672 -8.104 -25.777 1.00 23.34 H new ATOM 0 HG21 THR A 38 -4.742 -4.852 -26.924 1.00 50.21 H new ATOM 0 HG22 THR A 38 -3.137 -5.419 -27.446 1.00 50.21 H new ATOM 0 HG23 THR A 38 -4.604 -6.069 -28.216 1.00 50.21 H new ATOM 605 N LYS A 39 -1.885 -9.484 -25.496 1.00 73.50 N ATOM 606 CA LYS A 39 -1.437 -10.392 -24.454 1.00 24.21 C ATOM 607 C LYS A 39 -0.160 -9.840 -23.817 1.00 43.24 C ATOM 608 O LYS A 39 0.442 -8.902 -24.338 1.00 41.21 O ATOM 609 CB LYS A 39 -1.284 -11.810 -25.008 1.00 20.32 C ATOM 610 CG LYS A 39 -0.444 -11.812 -26.287 1.00 13.21 C ATOM 611 CD LYS A 39 1.037 -12.027 -25.970 1.00 70.11 C ATOM 612 CE LYS A 39 1.365 -13.518 -25.869 1.00 70.14 C ATOM 613 NZ LYS A 39 2.823 -13.718 -25.709 1.00 34.44 N ATOM 0 H LYS A 39 -1.177 -9.251 -26.192 1.00 73.50 H new ATOM 0 HA LYS A 39 -2.184 -10.462 -23.663 1.00 24.21 H new ATOM 0 HB2 LYS A 39 -0.814 -12.448 -24.259 1.00 20.32 H new ATOM 0 HB3 LYS A 39 -2.268 -12.232 -25.214 1.00 20.32 H new ATOM 0 HG2 LYS A 39 -0.794 -12.599 -26.955 1.00 13.21 H new ATOM 0 HG3 LYS A 39 -0.573 -10.866 -26.813 1.00 13.21 H new ATOM 0 HD2 LYS A 39 1.649 -11.568 -26.746 1.00 70.11 H new ATOM 0 HD3 LYS A 39 1.288 -11.531 -25.032 1.00 70.11 H new ATOM 0 HE2 LYS A 39 0.837 -13.956 -25.022 1.00 70.14 H new ATOM 0 HE3 LYS A 39 1.017 -14.034 -26.764 1.00 70.14 H new ATOM 0 HZ1 LYS A 39 3.013 -14.713 -25.473 1.00 34.44 H new ATOM 0 HZ2 LYS A 39 3.306 -13.474 -26.597 1.00 34.44 H new ATOM 0 HZ3 LYS A 39 3.175 -13.108 -24.944 1.00 34.44 H new ATOM 627 N CYS A 40 0.216 -10.445 -22.700 1.00 41.13 N ATOM 628 CA CYS A 40 1.411 -10.025 -21.987 1.00 73.33 C ATOM 629 C CYS A 40 2.624 -10.667 -22.663 1.00 71.12 C ATOM 630 O CYS A 40 3.093 -11.720 -22.234 1.00 70.22 O ATOM 631 CB CYS A 40 1.334 -10.376 -20.500 1.00 0.11 C ATOM 632 SG CYS A 40 0.266 -9.272 -19.505 1.00 42.33 S ATOM 0 H CYS A 40 -0.286 -11.223 -22.271 1.00 41.13 H new ATOM 0 HA CYS A 40 1.503 -8.940 -22.033 1.00 73.33 H new ATOM 0 HB2 CYS A 40 0.968 -11.398 -20.401 1.00 0.11 H new ATOM 0 HB3 CYS A 40 2.341 -10.356 -20.084 1.00 0.11 H new ATOM 637 N CYS A 41 3.097 -10.006 -23.709 1.00 4.31 N ATOM 638 CA CYS A 41 4.247 -10.499 -24.448 1.00 41.53 C ATOM 639 C CYS A 41 5.449 -9.612 -24.114 1.00 72.45 C ATOM 640 O CYS A 41 5.320 -8.392 -24.031 1.00 4.11 O ATOM 641 CB CYS A 41 3.974 -10.546 -25.953 1.00 32.41 C ATOM 642 SG CYS A 41 2.847 -9.243 -26.570 1.00 71.31 S ATOM 0 H CYS A 41 2.705 -9.133 -24.062 1.00 4.31 H new ATOM 0 HA CYS A 41 4.460 -11.526 -24.151 1.00 41.53 H new ATOM 0 HB2 CYS A 41 4.923 -10.466 -26.483 1.00 32.41 H new ATOM 0 HB3 CYS A 41 3.551 -11.520 -26.201 1.00 32.41 H new ATOM 647 N LYS A 42 6.590 -10.261 -23.933 1.00 35.14 N ATOM 648 CA LYS A 42 7.813 -9.547 -23.610 1.00 22.23 C ATOM 649 C LYS A 42 8.893 -9.906 -24.633 1.00 11.13 C ATOM 650 O LYS A 42 8.655 -10.703 -25.538 1.00 75.44 O ATOM 651 CB LYS A 42 8.225 -9.817 -22.161 1.00 73.30 C ATOM 652 CG LYS A 42 7.039 -9.635 -21.211 1.00 42.22 C ATOM 653 CD LYS A 42 6.670 -8.156 -21.072 1.00 62.44 C ATOM 654 CE LYS A 42 5.173 -7.988 -20.809 1.00 13.53 C ATOM 655 NZ LYS A 42 4.701 -8.997 -19.834 1.00 51.24 N ATOM 0 H LYS A 42 6.693 -11.273 -24.004 1.00 35.14 H new ATOM 0 HA LYS A 42 7.654 -8.471 -23.677 1.00 22.23 H new ATOM 0 HB2 LYS A 42 8.614 -10.831 -22.073 1.00 73.30 H new ATOM 0 HB3 LYS A 42 9.031 -9.141 -21.876 1.00 73.30 H new ATOM 0 HG2 LYS A 42 6.181 -10.194 -21.584 1.00 42.22 H new ATOM 0 HG3 LYS A 42 7.286 -10.045 -20.232 1.00 42.22 H new ATOM 0 HD2 LYS A 42 7.239 -7.711 -20.256 1.00 62.44 H new ATOM 0 HD3 LYS A 42 6.946 -7.622 -21.981 1.00 62.44 H new ATOM 0 HE2 LYS A 42 4.975 -6.986 -20.429 1.00 13.53 H new ATOM 0 HE3 LYS A 42 4.620 -8.090 -21.743 1.00 13.53 H new ATOM 0 HZ1 LYS A 42 3.872 -8.628 -19.327 1.00 51.24 H new ATOM 0 HZ2 LYS A 42 4.440 -9.869 -20.336 1.00 51.24 H new ATOM 0 HZ3 LYS A 42 5.460 -9.203 -19.153 1.00 51.24 H new