USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 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 29 GLN : amide:sc= -1.63 K(o=-5.9,f=-13!) USER MOD Set 1.3: A 39 LYS NZ :NH3+ -143:sc= -4.29 (180deg=-8.62!) USER MOD Single : A 7 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.63) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 67:sc= 0.201 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -15.7! C(o=-16!,f=-23!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 23:sc= 0.117 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.347 USER MOD Single : A 42 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0199) USER MOD ----------------------------------------------------------------- ATOM 74 N LEU A 6 -1.423 -8.726 -11.550 1.00 12.21 N ATOM 75 CA LEU A 6 -1.719 -9.041 -12.937 1.00 54.32 C ATOM 76 C LEU A 6 -2.183 -10.495 -13.038 1.00 32.23 C ATOM 77 O LEU A 6 -1.671 -11.364 -12.333 1.00 51.13 O ATOM 78 CB LEU A 6 -0.519 -8.715 -13.829 1.00 13.15 C ATOM 79 CG LEU A 6 0.602 -9.755 -13.850 1.00 24.31 C ATOM 80 CD1 LEU A 6 1.025 -10.135 -12.429 1.00 42.14 C ATOM 81 CD2 LEU A 6 0.199 -10.979 -14.674 1.00 60.53 C ATOM 0 HA LEU A 6 -2.536 -8.419 -13.302 1.00 54.32 H new ATOM 0 HB2 LEU A 6 -0.877 -8.575 -14.849 1.00 13.15 H new ATOM 0 HB3 LEU A 6 -0.099 -7.763 -13.505 1.00 13.15 H new ATOM 0 HG LEU A 6 1.470 -9.311 -14.336 1.00 24.31 H new ATOM 0 HD11 LEU A 6 1.823 -10.876 -12.473 1.00 42.14 H new ATOM 0 HD12 LEU A 6 1.382 -9.248 -11.906 1.00 42.14 H new ATOM 0 HD13 LEU A 6 0.172 -10.552 -11.895 1.00 42.14 H new ATOM 0 HD21 LEU A 6 1.014 -11.703 -14.673 1.00 60.53 H new ATOM 0 HD22 LEU A 6 -0.691 -11.434 -14.239 1.00 60.53 H new ATOM 0 HD23 LEU A 6 -0.013 -10.674 -15.699 1.00 60.53 H new ATOM 93 N GLN A 7 -3.148 -10.716 -13.919 1.00 4.30 N ATOM 94 CA GLN A 7 -3.686 -12.050 -14.121 1.00 33.13 C ATOM 95 C GLN A 7 -3.830 -12.344 -15.615 1.00 52.03 C ATOM 96 O GLN A 7 -3.348 -13.367 -16.100 1.00 11.33 O ATOM 97 CB GLN A 7 -5.024 -12.216 -13.398 1.00 34.31 C ATOM 98 CG GLN A 7 -4.878 -11.933 -11.902 1.00 13.44 C ATOM 99 CD GLN A 7 -5.085 -13.206 -11.079 1.00 72.23 C ATOM 100 OE1 GLN A 7 -4.797 -14.310 -11.513 1.00 52.40 O ATOM 101 NE2 GLN A 7 -5.599 -12.993 -9.871 1.00 52.24 N ATOM 0 H GLN A 7 -3.571 -9.993 -14.501 1.00 4.30 H new ATOM 0 HA GLN A 7 -2.988 -12.771 -13.695 1.00 33.13 H new ATOM 0 HB2 GLN A 7 -5.761 -11.539 -13.830 1.00 34.31 H new ATOM 0 HB3 GLN A 7 -5.398 -13.229 -13.545 1.00 34.31 H new ATOM 0 HG2 GLN A 7 -3.888 -11.523 -11.701 1.00 13.44 H new ATOM 0 HG3 GLN A 7 -5.603 -11.178 -11.599 1.00 13.44 H new ATOM 0 HE21 GLN A 7 -5.817 -12.043 -9.570 1.00 52.24 H new ATOM 0 HE22 GLN A 7 -5.775 -13.779 -9.246 1.00 52.24 H new ATOM 110 N LYS A 8 -4.496 -11.429 -16.304 1.00 44.35 N ATOM 111 CA LYS A 8 -4.709 -11.577 -17.734 1.00 51.01 C ATOM 112 C LYS A 8 -5.714 -10.525 -18.207 1.00 75.10 C ATOM 113 O LYS A 8 -5.326 -9.467 -18.700 1.00 60.31 O ATOM 114 CB LYS A 8 -5.118 -13.013 -18.069 1.00 0.23 C ATOM 115 CG LYS A 8 -5.930 -13.632 -16.929 1.00 2.51 C ATOM 116 CD LYS A 8 -7.269 -14.167 -17.438 1.00 34.50 C ATOM 117 CE LYS A 8 -8.411 -13.769 -16.501 1.00 53.50 C ATOM 118 NZ LYS A 8 -8.914 -14.950 -15.764 1.00 42.42 N ATOM 0 H LYS A 8 -4.895 -10.582 -15.899 1.00 44.35 H new ATOM 0 HA LYS A 8 -3.781 -11.399 -18.278 1.00 51.01 H new ATOM 0 HB2 LYS A 8 -5.707 -13.023 -18.986 1.00 0.23 H new ATOM 0 HB3 LYS A 8 -4.228 -13.614 -18.255 1.00 0.23 H new ATOM 0 HG2 LYS A 8 -5.362 -14.441 -16.470 1.00 2.51 H new ATOM 0 HG3 LYS A 8 -6.103 -12.885 -16.154 1.00 2.51 H new ATOM 0 HD2 LYS A 8 -7.463 -13.780 -18.438 1.00 34.50 H new ATOM 0 HD3 LYS A 8 -7.223 -15.253 -17.520 1.00 34.50 H new ATOM 0 HE2 LYS A 8 -8.064 -13.014 -15.796 1.00 53.50 H new ATOM 0 HE3 LYS A 8 -9.221 -13.320 -17.076 1.00 53.50 H new ATOM 0 HZ1 LYS A 8 -9.689 -14.661 -15.133 1.00 42.42 H new ATOM 0 HZ2 LYS A 8 -9.264 -15.658 -16.440 1.00 42.42 H new ATOM 0 HZ3 LYS A 8 -8.143 -15.361 -15.200 1.00 42.42 H new ATOM 132 N TYR A 9 -6.987 -10.852 -18.040 1.00 74.40 N ATOM 133 CA TYR A 9 -8.052 -9.949 -18.444 1.00 24.03 C ATOM 134 C TYR A 9 -7.713 -8.503 -18.075 1.00 22.21 C ATOM 135 O TYR A 9 -8.214 -7.567 -18.696 1.00 3.13 O ATOM 136 CB TYR A 9 -9.293 -10.384 -17.663 1.00 31.41 C ATOM 137 CG TYR A 9 -9.249 -10.029 -16.175 1.00 60.34 C ATOM 138 CD1 TYR A 9 -8.134 -10.341 -15.424 1.00 43.23 C ATOM 139 CD2 TYR A 9 -10.324 -9.398 -15.584 1.00 52.55 C ATOM 140 CE1 TYR A 9 -8.092 -10.007 -14.024 1.00 51.43 C ATOM 141 CE2 TYR A 9 -10.283 -9.063 -14.184 1.00 64.25 C ATOM 142 CZ TYR A 9 -9.169 -9.384 -13.473 1.00 64.24 C ATOM 143 OH TYR A 9 -9.129 -9.069 -12.151 1.00 53.42 O ATOM 0 H TYR A 9 -7.305 -11.730 -17.630 1.00 74.40 H new ATOM 0 HA TYR A 9 -8.202 -9.990 -19.523 1.00 24.03 H new ATOM 0 HB2 TYR A 9 -10.172 -9.920 -18.111 1.00 31.41 H new ATOM 0 HB3 TYR A 9 -9.414 -11.462 -17.765 1.00 31.41 H new ATOM 0 HD1 TYR A 9 -7.293 -10.836 -15.886 1.00 43.23 H new ATOM 0 HD2 TYR A 9 -11.197 -9.155 -16.172 1.00 52.55 H new ATOM 0 HE1 TYR A 9 -7.226 -10.245 -13.425 1.00 51.43 H new ATOM 0 HE2 TYR A 9 -11.118 -8.568 -13.710 1.00 64.25 H new ATOM 0 HH TYR A 9 -8.446 -8.383 -11.999 1.00 53.42 H new ATOM 153 N TYR A 10 -6.865 -8.367 -17.066 1.00 42.32 N ATOM 154 CA TYR A 10 -6.453 -7.051 -16.607 1.00 53.23 C ATOM 155 C TYR A 10 -4.988 -7.057 -16.166 1.00 72.33 C ATOM 156 O TYR A 10 -4.548 -6.159 -15.450 1.00 63.34 O ATOM 157 CB TYR A 10 -7.336 -6.730 -15.399 1.00 63.52 C ATOM 158 CG TYR A 10 -6.746 -7.181 -14.061 1.00 51.22 C ATOM 159 CD1 TYR A 10 -5.986 -8.331 -13.994 1.00 33.10 C ATOM 160 CD2 TYR A 10 -6.974 -6.437 -12.921 1.00 41.24 C ATOM 161 CE1 TYR A 10 -5.431 -8.755 -12.735 1.00 13.04 C ATOM 162 CE2 TYR A 10 -6.419 -6.861 -11.662 1.00 41.30 C ATOM 163 CZ TYR A 10 -5.675 -7.999 -11.631 1.00 10.22 C ATOM 164 OH TYR A 10 -5.151 -8.399 -10.441 1.00 61.14 O ATOM 0 H TYR A 10 -6.452 -9.146 -16.553 1.00 42.32 H new ATOM 0 HA TYR A 10 -6.555 -6.317 -17.406 1.00 53.23 H new ATOM 0 HB2 TYR A 10 -7.510 -5.654 -15.364 1.00 63.52 H new ATOM 0 HB3 TYR A 10 -8.307 -7.205 -15.535 1.00 63.52 H new ATOM 0 HD1 TYR A 10 -5.808 -8.913 -14.886 1.00 33.10 H new ATOM 0 HD2 TYR A 10 -7.569 -5.537 -12.973 1.00 41.24 H new ATOM 0 HE1 TYR A 10 -4.835 -9.653 -12.669 1.00 13.04 H new ATOM 0 HE2 TYR A 10 -6.590 -6.288 -10.762 1.00 41.30 H new ATOM 0 HH TYR A 10 -5.406 -7.763 -9.741 1.00 61.14 H new ATOM 174 N CYS A 11 -4.274 -8.080 -16.612 1.00 62.13 N ATOM 175 CA CYS A 11 -2.867 -8.215 -16.273 1.00 34.34 C ATOM 176 C CYS A 11 -2.159 -6.907 -16.630 1.00 60.21 C ATOM 177 O CYS A 11 -1.760 -6.706 -17.776 1.00 71.42 O ATOM 178 CB CYS A 11 -2.230 -9.419 -16.970 1.00 52.33 C ATOM 179 SG CYS A 11 -0.443 -9.243 -17.324 1.00 55.15 S ATOM 0 H CYS A 11 -4.643 -8.823 -17.205 1.00 62.13 H new ATOM 0 HA CYS A 11 -2.764 -8.402 -15.204 1.00 34.34 H new ATOM 0 HB2 CYS A 11 -2.378 -10.302 -16.348 1.00 52.33 H new ATOM 0 HB3 CYS A 11 -2.756 -9.599 -17.908 1.00 52.33 H new ATOM 284 N CYS A 18 -0.536 -5.396 -22.004 1.00 71.14 N ATOM 285 CA CYS A 18 -0.357 -6.218 -23.189 1.00 40.45 C ATOM 286 C CYS A 18 0.225 -5.340 -24.299 1.00 52.42 C ATOM 287 O CYS A 18 -0.001 -4.131 -24.322 1.00 12.32 O ATOM 288 CB CYS A 18 -1.665 -6.886 -23.617 1.00 60.23 C ATOM 289 SG CYS A 18 -2.583 -7.711 -22.266 1.00 50.10 S ATOM 0 HA CYS A 18 0.335 -7.031 -22.969 1.00 40.45 H new ATOM 0 HB2 CYS A 18 -2.310 -6.133 -24.069 1.00 60.23 H new ATOM 0 HB3 CYS A 18 -1.445 -7.622 -24.390 1.00 60.23 H new ATOM 294 N HIS A 19 0.963 -5.982 -25.193 1.00 14.13 N ATOM 295 CA HIS A 19 1.578 -5.274 -26.302 1.00 65.54 C ATOM 296 C HIS A 19 0.531 -4.405 -27.001 1.00 4.51 C ATOM 297 O HIS A 19 -0.596 -4.842 -27.223 1.00 74.11 O ATOM 298 CB HIS A 19 2.267 -6.253 -27.255 1.00 63.34 C ATOM 299 CG HIS A 19 2.988 -5.588 -28.404 1.00 23.15 C ATOM 300 ND1 HIS A 19 2.410 -4.599 -29.180 1.00 33.21 N ATOM 301 CD2 HIS A 19 4.245 -5.779 -28.897 1.00 63.32 C ATOM 302 CE1 HIS A 19 3.288 -4.220 -30.097 1.00 75.51 C ATOM 303 NE2 HIS A 19 4.424 -4.953 -29.921 1.00 23.34 N ATOM 0 H HIS A 19 1.149 -6.985 -25.171 1.00 14.13 H new ATOM 0 HA HIS A 19 2.358 -4.611 -25.927 1.00 65.54 H new ATOM 0 HB2 HIS A 19 2.981 -6.853 -26.690 1.00 63.34 H new ATOM 0 HB3 HIS A 19 1.521 -6.939 -27.656 1.00 63.34 H new ATOM 0 HD2 HIS A 19 4.972 -6.483 -28.519 1.00 63.32 H new ATOM 0 HE1 HIS A 19 3.131 -3.463 -30.851 1.00 75.51 H new ATOM 0 HE2 HIS A 19 5.272 -4.879 -30.483 1.00 23.34 H new ATOM 312 N PRO A 20 0.953 -3.156 -27.336 1.00 41.23 N ATOM 313 CA PRO A 20 0.065 -2.220 -28.005 1.00 31.41 C ATOM 314 C PRO A 20 -0.115 -2.593 -29.478 1.00 14.31 C ATOM 315 O PRO A 20 0.841 -2.985 -30.144 1.00 42.34 O ATOM 316 CB PRO A 20 0.710 -0.858 -27.811 1.00 43.03 C ATOM 317 CG PRO A 20 2.161 -1.132 -27.449 1.00 40.31 C ATOM 318 CD PRO A 20 2.282 -2.603 -27.089 1.00 33.42 C ATOM 0 HA PRO A 20 -0.944 -2.229 -27.593 1.00 31.41 H new ATOM 0 HB2 PRO A 20 0.640 -0.260 -28.720 1.00 43.03 H new ATOM 0 HB3 PRO A 20 0.209 -0.298 -27.021 1.00 43.03 H new ATOM 0 HG2 PRO A 20 2.816 -0.889 -28.286 1.00 40.31 H new ATOM 0 HG3 PRO A 20 2.470 -0.507 -26.611 1.00 40.31 H new ATOM 0 HD2 PRO A 20 3.037 -3.099 -27.699 1.00 33.42 H new ATOM 0 HD3 PRO A 20 2.578 -2.733 -26.048 1.00 33.42 H new ATOM 326 N VAL A 21 -1.349 -2.457 -29.943 1.00 4.11 N ATOM 327 CA VAL A 21 -1.667 -2.774 -31.325 1.00 24.02 C ATOM 328 C VAL A 21 -1.869 -4.284 -31.463 1.00 73.24 C ATOM 329 O VAL A 21 -2.903 -4.733 -31.957 1.00 10.34 O ATOM 330 CB VAL A 21 -0.577 -2.230 -32.251 1.00 1.33 C ATOM 331 CG1 VAL A 21 -1.094 -2.090 -33.684 1.00 15.24 C ATOM 332 CG2 VAL A 21 -0.032 -0.897 -31.732 1.00 21.51 C ATOM 0 H VAL A 21 -2.140 -2.132 -29.387 1.00 4.11 H new ATOM 0 HA VAL A 21 -2.598 -2.292 -31.623 1.00 24.02 H new ATOM 0 HB VAL A 21 0.244 -2.947 -32.260 1.00 1.33 H new ATOM 0 HG11 VAL A 21 -0.299 -1.701 -34.321 1.00 15.24 H new ATOM 0 HG12 VAL A 21 -1.411 -3.065 -34.053 1.00 15.24 H new ATOM 0 HG13 VAL A 21 -1.940 -1.403 -33.700 1.00 15.24 H new ATOM 0 HG21 VAL A 21 0.741 -0.532 -32.408 1.00 21.51 H new ATOM 0 HG22 VAL A 21 -0.841 -0.169 -31.679 1.00 21.51 H new ATOM 0 HG23 VAL A 21 0.393 -1.040 -30.738 1.00 21.51 H new ATOM 342 N PHE A 22 -0.866 -5.027 -31.019 1.00 50.13 N ATOM 343 CA PHE A 22 -0.921 -6.477 -31.088 1.00 31.35 C ATOM 344 C PHE A 22 0.177 -7.109 -30.230 1.00 4.31 C ATOM 345 O PHE A 22 0.947 -6.402 -29.582 1.00 5.42 O ATOM 346 CB PHE A 22 -0.696 -6.865 -32.550 1.00 61.03 C ATOM 347 CG PHE A 22 0.778 -6.990 -32.941 1.00 61.10 C ATOM 348 CD1 PHE A 22 1.717 -6.246 -32.298 1.00 45.21 C ATOM 349 CD2 PHE A 22 1.149 -7.845 -33.931 1.00 71.42 C ATOM 350 CE1 PHE A 22 3.085 -6.362 -32.661 1.00 4.22 C ATOM 351 CE2 PHE A 22 2.517 -7.961 -34.294 1.00 30.42 C ATOM 352 CZ PHE A 22 3.456 -7.217 -33.651 1.00 23.10 C ATOM 0 H PHE A 22 -0.010 -4.652 -30.610 1.00 50.13 H new ATOM 0 HA PHE A 22 -1.883 -6.830 -30.717 1.00 31.35 H new ATOM 0 HB2 PHE A 22 -1.195 -7.815 -32.744 1.00 61.03 H new ATOM 0 HB3 PHE A 22 -1.169 -6.120 -33.190 1.00 61.03 H new ATOM 0 HD1 PHE A 22 1.423 -5.567 -31.511 1.00 45.21 H new ATOM 0 HD2 PHE A 22 0.403 -8.436 -34.441 1.00 71.42 H new ATOM 0 HE1 PHE A 22 3.831 -5.771 -32.151 1.00 4.22 H new ATOM 0 HE2 PHE A 22 2.811 -8.640 -35.081 1.00 30.42 H new ATOM 0 HZ PHE A 22 4.497 -7.305 -33.927 1.00 23.10 H new ATOM 362 N CYS A 23 0.215 -8.433 -30.254 1.00 12.11 N ATOM 363 CA CYS A 23 1.206 -9.168 -29.487 1.00 2.44 C ATOM 364 C CYS A 23 2.079 -9.959 -30.463 1.00 2.14 C ATOM 365 O CYS A 23 1.566 -10.616 -31.367 1.00 44.22 O ATOM 366 CB CYS A 23 0.554 -10.074 -28.440 1.00 41.34 C ATOM 367 SG CYS A 23 1.655 -10.578 -27.069 1.00 23.42 S ATOM 0 H CYS A 23 -0.425 -9.016 -30.793 1.00 12.11 H new ATOM 0 HA CYS A 23 1.829 -8.469 -28.929 1.00 2.44 H new ATOM 0 HB2 CYS A 23 -0.311 -9.559 -28.022 1.00 41.34 H new ATOM 0 HB3 CYS A 23 0.182 -10.970 -28.937 1.00 41.34 H new ATOM 372 N PRO A 24 3.418 -9.868 -30.240 1.00 52.22 N ATOM 373 CA PRO A 24 4.367 -10.567 -31.089 1.00 72.34 C ATOM 374 C PRO A 24 4.382 -12.065 -30.777 1.00 72.11 C ATOM 375 O PRO A 24 3.376 -12.622 -30.340 1.00 11.21 O ATOM 376 CB PRO A 24 5.703 -9.892 -30.826 1.00 32.13 C ATOM 377 CG PRO A 24 5.544 -9.156 -29.505 1.00 42.45 C ATOM 378 CD PRO A 24 4.061 -9.099 -29.178 1.00 71.35 C ATOM 0 HA PRO A 24 4.108 -10.508 -32.146 1.00 72.34 H new ATOM 0 HB2 PRO A 24 6.507 -10.626 -30.770 1.00 32.13 H new ATOM 0 HB3 PRO A 24 5.957 -9.201 -31.630 1.00 32.13 H new ATOM 0 HG2 PRO A 24 6.090 -9.670 -28.714 1.00 42.45 H new ATOM 0 HG3 PRO A 24 5.958 -8.150 -29.576 1.00 42.45 H new ATOM 0 HD2 PRO A 24 3.855 -9.528 -28.198 1.00 71.35 H new ATOM 0 HD3 PRO A 24 3.699 -8.071 -29.158 1.00 71.35 H new ATOM 386 N ARG A 25 5.534 -12.675 -31.014 1.00 1.24 N ATOM 387 CA ARG A 25 5.693 -14.097 -30.763 1.00 24.21 C ATOM 388 C ARG A 25 7.002 -14.361 -30.015 1.00 71.01 C ATOM 389 O ARG A 25 7.915 -13.537 -30.044 1.00 73.14 O ATOM 390 CB ARG A 25 5.693 -14.890 -32.071 1.00 72.51 C ATOM 391 CG ARG A 25 4.316 -15.501 -32.341 1.00 62.14 C ATOM 392 CD ARG A 25 4.053 -15.616 -33.844 1.00 53.33 C ATOM 393 NE ARG A 25 2.847 -14.838 -34.208 1.00 3.24 N ATOM 394 CZ ARG A 25 2.373 -14.727 -35.456 1.00 12.12 C ATOM 395 NH1 ARG A 25 2.999 -15.343 -36.468 1.00 12.13 N ATOM 396 NH2 ARG A 25 1.272 -14.000 -35.692 1.00 42.21 N ATOM 0 H ARG A 25 6.366 -12.210 -31.377 1.00 1.24 H new ATOM 0 HA ARG A 25 4.850 -14.422 -30.154 1.00 24.21 H new ATOM 0 HB2 ARG A 25 5.973 -14.236 -32.897 1.00 72.51 H new ATOM 0 HB3 ARG A 25 6.442 -15.680 -32.022 1.00 72.51 H new ATOM 0 HG2 ARG A 25 4.255 -16.487 -31.881 1.00 62.14 H new ATOM 0 HG3 ARG A 25 3.544 -14.886 -31.879 1.00 62.14 H new ATOM 0 HD2 ARG A 25 4.915 -15.249 -34.401 1.00 53.33 H new ATOM 0 HD3 ARG A 25 3.918 -16.662 -34.119 1.00 53.33 H new ATOM 0 HE ARG A 25 2.346 -14.356 -33.462 1.00 3.24 H new ATOM 0 HH11 ARG A 25 3.837 -15.897 -36.288 1.00 12.13 H new ATOM 0 HH12 ARG A 25 2.638 -15.258 -37.418 1.00 12.13 H new ATOM 0 HH21 ARG A 25 0.795 -13.531 -34.921 1.00 42.21 H new ATOM 0 HH22 ARG A 25 0.911 -13.915 -36.642 1.00 42.21 H new ATOM 410 N ARG A 26 7.051 -15.513 -29.362 1.00 43.04 N ATOM 411 CA ARG A 26 8.233 -15.896 -28.608 1.00 51.42 C ATOM 412 C ARG A 26 8.345 -15.055 -27.335 1.00 1.22 C ATOM 413 O ARG A 26 9.169 -15.342 -26.468 1.00 10.02 O ATOM 414 CB ARG A 26 9.502 -15.715 -29.444 1.00 31.44 C ATOM 415 CG ARG A 26 10.273 -17.032 -29.561 1.00 55.11 C ATOM 416 CD ARG A 26 10.046 -17.679 -30.929 1.00 25.41 C ATOM 417 NE ARG A 26 9.446 -19.022 -30.761 1.00 2.45 N ATOM 418 CZ ARG A 26 10.130 -20.107 -30.373 1.00 51.03 C ATOM 419 NH1 ARG A 26 11.441 -20.015 -30.112 1.00 71.21 N ATOM 420 NH2 ARG A 26 9.502 -21.284 -30.247 1.00 65.42 N ATOM 0 H ARG A 26 6.292 -16.193 -29.339 1.00 43.04 H new ATOM 0 HA ARG A 26 8.132 -16.949 -28.345 1.00 51.42 H new ATOM 0 HB2 ARG A 26 9.239 -15.354 -30.438 1.00 31.44 H new ATOM 0 HB3 ARG A 26 10.138 -14.956 -28.987 1.00 31.44 H new ATOM 0 HG2 ARG A 26 11.337 -16.849 -29.413 1.00 55.11 H new ATOM 0 HG3 ARG A 26 9.955 -17.715 -28.774 1.00 55.11 H new ATOM 0 HD2 ARG A 26 9.390 -17.052 -31.533 1.00 25.41 H new ATOM 0 HD3 ARG A 26 10.992 -17.759 -31.464 1.00 25.41 H new ATOM 0 HE ARG A 26 8.450 -19.128 -30.953 1.00 2.45 H new ATOM 0 HH11 ARG A 26 11.919 -19.119 -30.209 1.00 71.21 H new ATOM 0 HH12 ARG A 26 11.961 -20.841 -29.817 1.00 71.21 H new ATOM 0 HH21 ARG A 26 8.504 -21.354 -30.446 1.00 65.42 H new ATOM 0 HH22 ARG A 26 10.022 -22.110 -29.952 1.00 65.42 H new ATOM 434 N TYR A 27 7.505 -14.033 -27.263 1.00 33.25 N ATOM 435 CA TYR A 27 7.499 -13.149 -26.110 1.00 2.34 C ATOM 436 C TYR A 27 7.472 -13.948 -24.805 1.00 71.24 C ATOM 437 O TYR A 27 8.504 -14.443 -24.355 1.00 31.13 O ATOM 438 CB TYR A 27 6.214 -12.325 -26.216 1.00 63.21 C ATOM 439 CG TYR A 27 5.032 -13.091 -26.813 1.00 30.11 C ATOM 440 CD1 TYR A 27 4.969 -14.465 -26.694 1.00 51.34 C ATOM 441 CD2 TYR A 27 4.028 -12.408 -27.470 1.00 23.52 C ATOM 442 CE1 TYR A 27 3.856 -15.186 -27.256 1.00 42.51 C ATOM 443 CE2 TYR A 27 2.915 -13.129 -28.032 1.00 25.34 C ATOM 444 CZ TYR A 27 2.884 -14.482 -27.897 1.00 64.31 C ATOM 445 OH TYR A 27 1.833 -15.163 -28.428 1.00 24.14 O ATOM 0 H TYR A 27 6.824 -13.797 -27.985 1.00 33.25 H new ATOM 0 HA TYR A 27 8.395 -12.528 -26.099 1.00 2.34 H new ATOM 0 HB2 TYR A 27 5.939 -11.970 -25.223 1.00 63.21 H new ATOM 0 HB3 TYR A 27 6.409 -11.444 -26.827 1.00 63.21 H new ATOM 0 HD1 TYR A 27 5.754 -14.999 -26.180 1.00 51.34 H new ATOM 0 HD2 TYR A 27 4.077 -11.333 -27.563 1.00 23.52 H new ATOM 0 HE1 TYR A 27 3.794 -16.261 -27.171 1.00 42.51 H new ATOM 0 HE2 TYR A 27 2.123 -12.607 -28.549 1.00 25.34 H new ATOM 0 HH TYR A 27 1.216 -14.532 -28.854 1.00 24.14 H new ATOM 455 N LYS A 28 6.280 -14.050 -24.236 1.00 1.33 N ATOM 456 CA LYS A 28 6.105 -14.781 -22.992 1.00 52.41 C ATOM 457 C LYS A 28 4.788 -14.357 -22.338 1.00 61.20 C ATOM 458 O LYS A 28 4.754 -13.402 -21.564 1.00 4.12 O ATOM 459 CB LYS A 28 7.326 -14.601 -22.088 1.00 42.13 C ATOM 460 CG LYS A 28 8.251 -15.817 -22.168 1.00 71.30 C ATOM 461 CD LYS A 28 9.720 -15.393 -22.115 1.00 61.55 C ATOM 462 CE LYS A 28 10.417 -15.983 -20.888 1.00 63.40 C ATOM 463 NZ LYS A 28 11.281 -17.120 -21.279 1.00 34.31 N ATOM 0 H LYS A 28 5.426 -13.639 -24.613 1.00 1.33 H new ATOM 0 HA LYS A 28 6.036 -15.851 -23.186 1.00 52.41 H new ATOM 0 HB2 LYS A 28 7.872 -13.704 -22.382 1.00 42.13 H new ATOM 0 HB3 LYS A 28 7.002 -14.453 -21.058 1.00 42.13 H new ATOM 0 HG2 LYS A 28 8.035 -16.497 -21.344 1.00 71.30 H new ATOM 0 HG3 LYS A 28 8.060 -16.364 -23.091 1.00 71.30 H new ATOM 0 HD2 LYS A 28 10.230 -15.722 -23.020 1.00 61.55 H new ATOM 0 HD3 LYS A 28 9.788 -14.305 -22.088 1.00 61.55 H new ATOM 0 HE2 LYS A 28 11.016 -15.215 -20.398 1.00 63.40 H new ATOM 0 HE3 LYS A 28 9.673 -16.316 -20.165 1.00 63.40 H new ATOM 0 HZ1 LYS A 28 11.747 -17.509 -20.434 1.00 34.31 H new ATOM 0 HZ2 LYS A 28 10.701 -17.859 -21.726 1.00 34.31 H new ATOM 0 HZ3 LYS A 28 12.003 -16.792 -21.952 1.00 34.31 H new ATOM 477 N GLN A 29 3.736 -15.089 -22.673 1.00 54.34 N ATOM 478 CA GLN A 29 2.420 -14.801 -22.128 1.00 53.03 C ATOM 479 C GLN A 29 2.514 -14.537 -20.624 1.00 64.12 C ATOM 480 O GLN A 29 3.075 -15.343 -19.883 1.00 42.11 O ATOM 481 CB GLN A 29 1.442 -15.940 -22.425 1.00 24.13 C ATOM 482 CG GLN A 29 -0.003 -15.499 -22.186 1.00 1.31 C ATOM 483 CD GLN A 29 -0.960 -16.216 -23.140 1.00 40.44 C ATOM 484 OE1 GLN A 29 -0.816 -16.175 -24.351 1.00 71.13 O ATOM 485 NE2 GLN A 29 -1.942 -16.872 -22.530 1.00 31.44 N ATOM 0 H GLN A 29 3.768 -15.881 -23.315 1.00 54.34 H new ATOM 0 HA GLN A 29 2.037 -13.902 -22.611 1.00 53.03 H new ATOM 0 HB2 GLN A 29 1.560 -16.265 -23.459 1.00 24.13 H new ATOM 0 HB3 GLN A 29 1.674 -16.797 -21.793 1.00 24.13 H new ATOM 0 HG2 GLN A 29 -0.286 -15.710 -21.155 1.00 1.31 H new ATOM 0 HG3 GLN A 29 -0.086 -14.421 -22.325 1.00 1.31 H new ATOM 0 HE21 GLN A 29 -2.004 -16.865 -21.512 1.00 31.44 H new ATOM 0 HE22 GLN A 29 -2.633 -17.382 -23.080 1.00 31.44 H new ATOM 494 N ILE A 30 1.957 -13.406 -20.218 1.00 43.31 N ATOM 495 CA ILE A 30 1.972 -13.026 -18.816 1.00 11.43 C ATOM 496 C ILE A 30 0.569 -12.579 -18.398 1.00 62.51 C ATOM 497 O ILE A 30 0.375 -12.091 -17.286 1.00 74.11 O ATOM 498 CB ILE A 30 3.054 -11.975 -18.556 1.00 71.34 C ATOM 499 CG1 ILE A 30 4.451 -12.565 -18.762 1.00 33.05 C ATOM 500 CG2 ILE A 30 2.893 -11.353 -17.168 1.00 35.11 C ATOM 501 CD1 ILE A 30 5.286 -11.685 -19.694 1.00 73.32 C ATOM 0 H ILE A 30 1.492 -12.740 -20.835 1.00 43.31 H new ATOM 0 HA ILE A 30 2.234 -13.881 -18.193 1.00 11.43 H new ATOM 0 HB ILE A 30 2.933 -11.172 -19.283 1.00 71.34 H new ATOM 0 HG12 ILE A 30 4.954 -12.662 -17.800 1.00 33.05 H new ATOM 0 HG13 ILE A 30 4.368 -13.568 -19.181 1.00 33.05 H new ATOM 0 HG21 ILE A 30 3.674 -10.610 -17.009 1.00 35.11 H new ATOM 0 HG22 ILE A 30 1.917 -10.874 -17.095 1.00 35.11 H new ATOM 0 HG23 ILE A 30 2.973 -12.131 -16.409 1.00 35.11 H new ATOM 0 HD11 ILE A 30 6.274 -12.127 -19.823 1.00 73.32 H new ATOM 0 HD12 ILE A 30 4.792 -11.610 -20.663 1.00 73.32 H new ATOM 0 HD13 ILE A 30 5.388 -10.690 -19.261 1.00 73.32 H new ATOM 513 N GLY A 31 -0.372 -12.763 -19.312 1.00 71.41 N ATOM 514 CA GLY A 31 -1.751 -12.386 -19.053 1.00 11.03 C ATOM 515 C GLY A 31 -2.386 -11.746 -20.289 1.00 34.21 C ATOM 516 O GLY A 31 -2.060 -10.615 -20.644 1.00 44.20 O ATOM 0 H GLY A 31 -0.207 -13.168 -20.233 1.00 71.41 H new ATOM 0 HA2 GLY A 31 -2.323 -13.266 -18.760 1.00 11.03 H new ATOM 0 HA3 GLY A 31 -1.790 -11.688 -18.217 1.00 11.03 H new ATOM 520 N THR A 32 -3.283 -12.498 -20.910 1.00 63.25 N ATOM 521 CA THR A 32 -3.967 -12.019 -22.099 1.00 43.35 C ATOM 522 C THR A 32 -5.065 -11.024 -21.718 1.00 45.43 C ATOM 523 O THR A 32 -5.823 -11.260 -20.779 1.00 42.11 O ATOM 524 CB THR A 32 -4.489 -13.235 -22.867 1.00 43.33 C ATOM 525 OG1 THR A 32 -5.298 -13.924 -21.918 1.00 41.30 O ATOM 526 CG2 THR A 32 -3.380 -14.233 -23.206 1.00 72.34 C ATOM 0 H THR A 32 -3.552 -13.436 -20.612 1.00 63.25 H new ATOM 0 HA THR A 32 -3.288 -11.471 -22.752 1.00 43.35 H new ATOM 0 HB THR A 32 -4.973 -12.904 -23.786 1.00 43.33 H new ATOM 0 HG1 THR A 32 -5.598 -13.297 -21.227 1.00 41.30 H new ATOM 0 HG21 THR A 32 -3.804 -15.077 -23.751 1.00 72.34 H new ATOM 0 HG22 THR A 32 -2.627 -13.744 -23.824 1.00 72.34 H new ATOM 0 HG23 THR A 32 -2.918 -14.590 -22.286 1.00 72.34 H new ATOM 534 N CYS A 33 -5.115 -9.932 -22.467 1.00 3.42 N ATOM 535 CA CYS A 33 -6.107 -8.899 -22.219 1.00 71.52 C ATOM 536 C CYS A 33 -6.789 -8.561 -23.546 1.00 75.01 C ATOM 537 O CYS A 33 -6.228 -8.797 -24.615 1.00 1.42 O ATOM 538 CB CYS A 33 -5.487 -7.663 -21.565 1.00 25.41 C ATOM 539 SG CYS A 33 -4.434 -6.656 -22.672 1.00 62.00 S ATOM 0 H CYS A 33 -4.485 -9.740 -23.246 1.00 3.42 H new ATOM 0 HA CYS A 33 -6.850 -9.268 -21.512 1.00 71.52 H new ATOM 0 HB2 CYS A 33 -6.288 -7.034 -21.177 1.00 25.41 H new ATOM 0 HB3 CYS A 33 -4.890 -7.982 -20.710 1.00 25.41 H new ATOM 544 N GLY A 34 -7.991 -8.014 -23.434 1.00 42.33 N ATOM 545 CA GLY A 34 -8.756 -7.640 -24.612 1.00 23.50 C ATOM 546 C GLY A 34 -8.953 -8.840 -25.540 1.00 73.45 C ATOM 547 O GLY A 34 -9.756 -9.727 -25.253 1.00 55.41 O ATOM 0 H GLY A 34 -8.454 -7.821 -22.546 1.00 42.33 H new ATOM 0 HA2 GLY A 34 -9.726 -7.246 -24.310 1.00 23.50 H new ATOM 0 HA3 GLY A 34 -8.240 -6.842 -25.147 1.00 23.50 H new ATOM 551 N LEU A 35 -8.207 -8.830 -26.635 1.00 60.21 N ATOM 552 CA LEU A 35 -8.290 -9.907 -27.608 1.00 0.34 C ATOM 553 C LEU A 35 -7.066 -10.813 -27.464 1.00 62.22 C ATOM 554 O LEU A 35 -6.148 -10.508 -26.705 1.00 11.55 O ATOM 555 CB LEU A 35 -8.475 -9.342 -29.017 1.00 73.04 C ATOM 556 CG LEU A 35 -9.839 -9.591 -29.666 1.00 25.30 C ATOM 557 CD1 LEU A 35 -10.711 -8.336 -29.609 1.00 2.25 C ATOM 558 CD2 LEU A 35 -9.678 -10.113 -31.095 1.00 75.13 C ATOM 0 H LEU A 35 -7.542 -8.093 -26.870 1.00 60.21 H new ATOM 0 HA LEU A 35 -9.168 -10.525 -27.420 1.00 0.34 H new ATOM 0 HB2 LEU A 35 -8.303 -8.266 -28.981 1.00 73.04 H new ATOM 0 HB3 LEU A 35 -7.705 -9.767 -29.661 1.00 73.04 H new ATOM 0 HG LEU A 35 -10.353 -10.365 -29.096 1.00 25.30 H new ATOM 0 HD11 LEU A 35 -11.674 -8.541 -30.077 1.00 2.25 H new ATOM 0 HD12 LEU A 35 -10.867 -8.048 -28.569 1.00 2.25 H new ATOM 0 HD13 LEU A 35 -10.215 -7.524 -30.140 1.00 2.25 H new ATOM 0 HD21 LEU A 35 -10.661 -10.282 -31.534 1.00 75.13 H new ATOM 0 HD22 LEU A 35 -9.136 -9.379 -31.691 1.00 75.13 H new ATOM 0 HD23 LEU A 35 -9.122 -11.050 -31.079 1.00 75.13 H new ATOM 570 N PRO A 36 -7.092 -11.940 -28.226 1.00 14.41 N ATOM 571 CA PRO A 36 -5.996 -12.893 -28.191 1.00 52.41 C ATOM 572 C PRO A 36 -4.783 -12.361 -28.957 1.00 71.43 C ATOM 573 O PRO A 36 -3.768 -13.047 -29.073 1.00 13.13 O ATOM 574 CB PRO A 36 -6.565 -14.169 -28.790 1.00 40.51 C ATOM 575 CG PRO A 36 -7.806 -13.750 -29.561 1.00 15.23 C ATOM 576 CD PRO A 36 -8.163 -12.334 -29.137 1.00 64.22 C ATOM 0 HA PRO A 36 -5.627 -13.073 -27.181 1.00 52.41 H new ATOM 0 HB2 PRO A 36 -5.840 -14.649 -29.448 1.00 40.51 H new ATOM 0 HB3 PRO A 36 -6.814 -14.889 -28.011 1.00 40.51 H new ATOM 0 HG2 PRO A 36 -7.621 -13.792 -30.634 1.00 15.23 H new ATOM 0 HG3 PRO A 36 -8.632 -14.430 -29.353 1.00 15.23 H new ATOM 0 HD2 PRO A 36 -8.219 -11.665 -29.996 1.00 64.22 H new ATOM 0 HD3 PRO A 36 -9.135 -12.301 -28.644 1.00 64.22 H new ATOM 584 N GLY A 37 -4.928 -11.145 -29.461 1.00 50.41 N ATOM 585 CA GLY A 37 -3.857 -10.513 -30.213 1.00 23.40 C ATOM 586 C GLY A 37 -3.139 -9.460 -29.366 1.00 73.12 C ATOM 587 O GLY A 37 -2.206 -8.811 -29.836 1.00 60.21 O ATOM 0 H GLY A 37 -5.771 -10.580 -29.364 1.00 50.41 H new ATOM 0 HA2 GLY A 37 -3.144 -11.269 -30.542 1.00 23.40 H new ATOM 0 HA3 GLY A 37 -4.264 -10.047 -31.111 1.00 23.40 H new ATOM 591 N THR A 38 -3.603 -9.323 -28.133 1.00 25.15 N ATOM 592 CA THR A 38 -3.017 -8.360 -27.216 1.00 3.31 C ATOM 593 C THR A 38 -2.937 -8.946 -25.805 1.00 74.20 C ATOM 594 O THR A 38 -3.865 -8.794 -25.012 1.00 55.34 O ATOM 595 CB THR A 38 -3.840 -7.072 -27.293 1.00 62.44 C ATOM 596 OG1 THR A 38 -4.208 -6.978 -28.667 1.00 11.03 O ATOM 597 CG2 THR A 38 -2.994 -5.821 -27.048 1.00 33.14 C ATOM 0 H THR A 38 -4.378 -9.863 -27.747 1.00 25.15 H new ATOM 0 HA THR A 38 -1.990 -8.124 -27.494 1.00 3.31 H new ATOM 0 HB THR A 38 -4.648 -7.113 -26.562 1.00 62.44 H new ATOM 0 HG1 THR A 38 -4.746 -6.171 -28.807 1.00 11.03 H new ATOM 0 HG21 THR A 38 -3.626 -4.936 -27.114 1.00 33.14 H new ATOM 0 HG22 THR A 38 -2.545 -5.874 -26.056 1.00 33.14 H new ATOM 0 HG23 THR A 38 -2.207 -5.761 -27.799 1.00 33.14 H new ATOM 605 N LYS A 39 -1.820 -9.605 -25.534 1.00 40.45 N ATOM 606 CA LYS A 39 -1.607 -10.215 -24.233 1.00 12.30 C ATOM 607 C LYS A 39 -0.355 -9.614 -23.591 1.00 51.43 C ATOM 608 O LYS A 39 0.359 -8.837 -24.224 1.00 23.31 O ATOM 609 CB LYS A 39 -1.563 -11.739 -24.357 1.00 35.15 C ATOM 610 CG LYS A 39 -0.367 -12.187 -25.199 1.00 55.23 C ATOM 611 CD LYS A 39 0.941 -12.029 -24.422 1.00 12.21 C ATOM 612 CE LYS A 39 1.986 -13.040 -24.897 1.00 3.02 C ATOM 613 NZ LYS A 39 1.410 -14.403 -24.934 1.00 53.44 N ATOM 0 H LYS A 39 -1.052 -9.730 -26.194 1.00 40.45 H new ATOM 0 HA LYS A 39 -2.443 -9.996 -23.568 1.00 12.30 H new ATOM 0 HB2 LYS A 39 -1.502 -12.186 -23.365 1.00 35.15 H new ATOM 0 HB3 LYS A 39 -2.487 -12.097 -24.812 1.00 35.15 H new ATOM 0 HG2 LYS A 39 -0.495 -13.228 -25.494 1.00 55.23 H new ATOM 0 HG3 LYS A 39 -0.323 -11.599 -26.116 1.00 55.23 H new ATOM 0 HD2 LYS A 39 1.324 -11.017 -24.550 1.00 12.21 H new ATOM 0 HD3 LYS A 39 0.754 -12.167 -23.357 1.00 12.21 H new ATOM 0 HE2 LYS A 39 2.344 -12.763 -25.889 1.00 3.02 H new ATOM 0 HE3 LYS A 39 2.848 -13.021 -24.230 1.00 3.02 H new ATOM 0 HZ1 LYS A 39 2.130 -15.092 -24.637 1.00 53.44 H new ATOM 0 HZ2 LYS A 39 0.595 -14.453 -24.290 1.00 53.44 H new ATOM 0 HZ3 LYS A 39 1.100 -14.623 -25.902 1.00 53.44 H new ATOM 627 N CYS A 40 -0.127 -9.995 -22.343 1.00 74.11 N ATOM 628 CA CYS A 40 1.026 -9.503 -21.609 1.00 20.42 C ATOM 629 C CYS A 40 2.272 -10.214 -22.140 1.00 23.52 C ATOM 630 O CYS A 40 2.652 -11.269 -21.634 1.00 24.21 O ATOM 631 CB CYS A 40 0.859 -9.694 -20.100 1.00 23.20 C ATOM 632 SG CYS A 40 -0.358 -8.576 -19.315 1.00 31.11 S ATOM 0 H CYS A 40 -0.722 -10.639 -21.821 1.00 74.11 H new ATOM 0 HA CYS A 40 1.128 -8.429 -21.764 1.00 20.42 H new ATOM 0 HB2 CYS A 40 0.560 -10.725 -19.909 1.00 23.20 H new ATOM 0 HB3 CYS A 40 1.827 -9.549 -19.620 1.00 23.20 H new ATOM 637 N CYS A 41 2.874 -9.608 -23.153 1.00 31.42 N ATOM 638 CA CYS A 41 4.070 -10.170 -23.758 1.00 35.42 C ATOM 639 C CYS A 41 5.256 -9.274 -23.399 1.00 42.24 C ATOM 640 O CYS A 41 5.090 -8.074 -23.186 1.00 41.13 O ATOM 641 CB CYS A 41 3.914 -10.334 -25.271 1.00 43.21 C ATOM 642 SG CYS A 41 2.594 -9.313 -26.022 1.00 3.41 S ATOM 0 H CYS A 41 2.556 -8.733 -23.570 1.00 31.42 H new ATOM 0 HA CYS A 41 4.243 -11.172 -23.367 1.00 35.42 H new ATOM 0 HB2 CYS A 41 4.862 -10.086 -25.749 1.00 43.21 H new ATOM 0 HB3 CYS A 41 3.712 -11.382 -25.490 1.00 43.21 H new ATOM 647 N LYS A 42 6.427 -9.891 -23.344 1.00 5.31 N ATOM 648 CA LYS A 42 7.642 -9.163 -23.015 1.00 34.41 C ATOM 649 C LYS A 42 7.952 -8.166 -24.132 1.00 51.45 C ATOM 650 O LYS A 42 7.216 -8.079 -25.114 1.00 60.23 O ATOM 651 CB LYS A 42 8.786 -10.136 -22.723 1.00 43.22 C ATOM 652 CG LYS A 42 9.476 -9.790 -21.402 1.00 20.21 C ATOM 653 CD LYS A 42 8.628 -10.234 -20.208 1.00 63.53 C ATOM 654 CE LYS A 42 9.339 -11.328 -19.408 1.00 74.11 C ATOM 655 NZ LYS A 42 8.665 -11.539 -18.107 1.00 72.24 N ATOM 0 H LYS A 42 6.561 -10.886 -23.522 1.00 5.31 H new ATOM 0 HA LYS A 42 7.505 -8.585 -22.101 1.00 34.41 H new ATOM 0 HB2 LYS A 42 8.400 -11.154 -22.680 1.00 43.22 H new ATOM 0 HB3 LYS A 42 9.512 -10.104 -23.536 1.00 43.22 H new ATOM 0 HG2 LYS A 42 10.452 -10.274 -21.360 1.00 20.21 H new ATOM 0 HG3 LYS A 42 9.650 -8.715 -21.349 1.00 20.21 H new ATOM 0 HD2 LYS A 42 8.426 -9.379 -19.563 1.00 63.53 H new ATOM 0 HD3 LYS A 42 7.664 -10.603 -20.559 1.00 63.53 H new ATOM 0 HE2 LYS A 42 9.344 -12.258 -19.977 1.00 74.11 H new ATOM 0 HE3 LYS A 42 10.380 -11.049 -19.244 1.00 74.11 H new ATOM 0 HZ1 LYS A 42 9.281 -12.100 -17.484 1.00 72.24 H new ATOM 0 HZ2 LYS A 42 8.470 -10.619 -17.664 1.00 72.24 H new ATOM 0 HZ3 LYS A 42 7.770 -12.047 -18.258 1.00 72.24 H new