USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.172 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN :FLIP amide:sc= 0.0345 F(o=-1.2!,f=0.034) USER MOD Single : A 37 THR OG1 : rot 160:sc= -0.341 USER MOD ----------------------------------------------------------------- ATOM 44 N CYS A 4 -5.582 -18.151 -14.355 1.00 0.00 N ATOM 45 CA CYS A 4 -5.221 -18.300 -12.918 1.00 0.00 C ATOM 46 C CYS A 4 -4.970 -19.777 -12.606 1.00 0.00 C ATOM 47 O CYS A 4 -5.217 -20.644 -13.419 1.00 0.00 O ATOM 48 CB CYS A 4 -6.368 -17.784 -12.047 1.00 0.00 C ATOM 49 SG CYS A 4 -7.788 -18.893 -12.201 1.00 0.00 S ATOM 0 HA CYS A 4 -4.319 -17.725 -12.709 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.050 -17.725 -11.006 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.646 -16.775 -12.353 1.00 0.00 H new ATOM 54 N ILE A 5 -4.480 -20.069 -11.432 1.00 0.00 N ATOM 55 CA ILE A 5 -4.213 -21.489 -11.070 1.00 0.00 C ATOM 56 C ILE A 5 -5.476 -22.110 -10.472 1.00 0.00 C ATOM 57 O ILE A 5 -5.501 -22.508 -9.324 1.00 0.00 O ATOM 58 CB ILE A 5 -3.080 -21.548 -10.045 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.814 -20.932 -10.644 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.807 -23.007 -9.672 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.640 -21.148 -9.688 1.00 0.00 C ATOM 0 H ILE A 5 -4.253 -19.386 -10.709 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.925 -22.044 -11.963 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.368 -20.990 -9.154 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.598 -21.387 -11.611 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.963 -19.867 -10.819 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.999 -23.051 -8.941 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.708 -23.448 -9.244 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.519 -23.563 -10.564 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.262 -20.709 -10.115 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.857 -20.673 -8.732 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.487 -22.216 -9.536 1.00 0.00 H new ATOM 73 N ALA A 6 -6.527 -22.196 -11.241 1.00 0.00 N ATOM 74 CA ALA A 6 -7.788 -22.792 -10.716 1.00 0.00 C ATOM 75 C ALA A 6 -7.687 -24.318 -10.754 1.00 0.00 C ATOM 76 O ALA A 6 -8.507 -25.019 -10.196 1.00 0.00 O ATOM 77 CB ALA A 6 -8.965 -22.338 -11.580 1.00 0.00 C ATOM 0 H ALA A 6 -6.567 -21.879 -12.210 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.943 -22.464 -9.688 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.887 -22.774 -11.196 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.038 -21.251 -11.553 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.809 -22.665 -12.608 1.00 0.00 H new ATOM 83 N GLU A 7 -6.686 -24.839 -11.411 1.00 0.00 N ATOM 84 CA GLU A 7 -6.534 -26.319 -11.485 1.00 0.00 C ATOM 85 C GLU A 7 -6.511 -26.900 -10.071 1.00 0.00 C ATOM 86 O GLU A 7 -6.120 -26.244 -9.126 1.00 0.00 O ATOM 87 CB GLU A 7 -5.225 -26.663 -12.200 1.00 0.00 C ATOM 88 CG GLU A 7 -5.536 -27.291 -13.561 1.00 0.00 C ATOM 89 CD GLU A 7 -4.379 -28.202 -13.977 1.00 0.00 C ATOM 90 OE1 GLU A 7 -3.388 -27.683 -14.464 1.00 0.00 O ATOM 91 OE2 GLU A 7 -4.505 -29.403 -13.803 1.00 0.00 O ATOM 0 H GLU A 7 -5.968 -24.304 -11.899 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.372 -26.743 -12.038 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.623 -25.764 -12.332 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.638 -27.354 -11.594 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.462 -27.863 -13.507 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.686 -26.511 -14.308 1.00 0.00 H new ATOM 98 N ASP A 8 -6.928 -28.127 -9.918 1.00 0.00 N ATOM 99 CA ASP A 8 -6.931 -28.749 -8.563 1.00 0.00 C ATOM 100 C ASP A 8 -5.494 -28.863 -8.053 1.00 0.00 C ATOM 101 O ASP A 8 -4.630 -29.401 -8.716 1.00 0.00 O ATOM 102 CB ASP A 8 -7.556 -30.143 -8.642 1.00 0.00 C ATOM 103 CG ASP A 8 -8.896 -30.060 -9.373 1.00 0.00 C ATOM 104 OD1 ASP A 8 -9.729 -29.274 -8.953 1.00 0.00 O ATOM 105 OD2 ASP A 8 -9.068 -30.784 -10.340 1.00 0.00 O ATOM 0 H ASP A 8 -7.266 -28.725 -10.672 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.512 -28.129 -7.880 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.886 -30.825 -9.166 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.701 -30.546 -7.640 1.00 0.00 H new ATOM 110 N TYR A 9 -5.229 -28.360 -6.877 1.00 0.00 N ATOM 111 CA TYR A 9 -3.848 -28.442 -6.327 1.00 0.00 C ATOM 112 C TYR A 9 -2.861 -27.871 -7.347 1.00 0.00 C ATOM 113 O TYR A 9 -1.692 -28.206 -7.350 1.00 0.00 O ATOM 114 CB TYR A 9 -3.497 -29.904 -6.042 1.00 0.00 C ATOM 115 CG TYR A 9 -4.505 -30.485 -5.050 1.00 0.00 C ATOM 116 CD1 TYR A 9 -5.803 -30.740 -5.440 1.00 0.00 C ATOM 117 CD2 TYR A 9 -4.129 -30.763 -3.751 1.00 0.00 C ATOM 118 CE1 TYR A 9 -6.713 -31.264 -4.545 1.00 0.00 C ATOM 119 CE2 TYR A 9 -5.039 -31.287 -2.857 1.00 0.00 C ATOM 120 CZ TYR A 9 -6.338 -31.541 -3.246 1.00 0.00 C ATOM 121 OH TYR A 9 -7.249 -32.065 -2.351 1.00 0.00 O ATOM 0 H TYR A 9 -5.910 -27.897 -6.275 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.790 -27.868 -5.402 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.509 -30.479 -6.968 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.488 -29.975 -5.635 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.110 -30.528 -6.454 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.115 -30.569 -3.433 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.726 -31.459 -4.863 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.732 -31.500 -1.844 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.815 -32.199 -1.483 1.00 0.00 H new ATOM 131 N GLY A 10 -3.320 -27.010 -8.213 1.00 0.00 N ATOM 132 CA GLY A 10 -2.408 -26.417 -9.231 1.00 0.00 C ATOM 133 C GLY A 10 -1.139 -25.913 -8.542 1.00 0.00 C ATOM 134 O GLY A 10 -1.192 -25.104 -7.637 1.00 0.00 O ATOM 0 H GLY A 10 -4.288 -26.691 -8.260 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.154 -27.161 -9.986 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.906 -25.596 -9.747 1.00 0.00 H new ATOM 138 N LYS A 11 0.003 -26.384 -8.963 1.00 0.00 N ATOM 139 CA LYS A 11 1.274 -25.931 -8.333 1.00 0.00 C ATOM 140 C LYS A 11 1.293 -24.403 -8.263 1.00 0.00 C ATOM 141 O LYS A 11 1.166 -23.725 -9.264 1.00 0.00 O ATOM 142 CB LYS A 11 2.460 -26.420 -9.168 1.00 0.00 C ATOM 143 CG LYS A 11 3.736 -25.718 -8.703 1.00 0.00 C ATOM 144 CD LYS A 11 4.903 -26.136 -9.599 1.00 0.00 C ATOM 145 CE LYS A 11 4.746 -25.491 -10.977 1.00 0.00 C ATOM 146 NZ LYS A 11 6.038 -24.874 -11.389 1.00 0.00 N ATOM 0 H LYS A 11 0.110 -27.063 -9.716 1.00 0.00 H new ATOM 0 HA LYS A 11 1.346 -26.341 -7.325 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.569 -27.500 -9.067 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.284 -26.215 -10.224 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.603 -24.637 -8.741 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.949 -25.977 -7.666 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.848 -25.831 -9.149 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.931 -27.221 -9.695 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.439 -26.240 -11.708 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.962 -24.734 -10.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.930 -24.436 -12.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.312 -24.148 -10.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.775 -25.607 -11.432 1.00 0.00 H new ATOM 160 N CYS A 12 1.453 -23.855 -7.089 1.00 0.00 N ATOM 161 CA CYS A 12 1.480 -22.371 -6.956 1.00 0.00 C ATOM 162 C CYS A 12 2.872 -21.924 -6.509 1.00 0.00 C ATOM 163 O CYS A 12 3.801 -22.705 -6.457 1.00 0.00 O ATOM 164 CB CYS A 12 0.446 -21.936 -5.917 1.00 0.00 C ATOM 165 SG CYS A 12 0.731 -22.838 -4.373 1.00 0.00 S ATOM 0 H CYS A 12 1.566 -24.371 -6.216 1.00 0.00 H new ATOM 0 HA CYS A 12 1.245 -21.915 -7.917 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.518 -20.862 -5.743 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.561 -22.132 -6.285 1.00 0.00 H new ATOM 170 N THR A 13 3.023 -20.670 -6.183 1.00 0.00 N ATOM 171 CA THR A 13 4.355 -20.170 -5.737 1.00 0.00 C ATOM 172 C THR A 13 4.173 -19.224 -4.548 1.00 0.00 C ATOM 173 O THR A 13 3.175 -18.541 -4.434 1.00 0.00 O ATOM 174 CB THR A 13 5.030 -19.422 -6.889 1.00 0.00 C ATOM 175 OG1 THR A 13 4.410 -19.784 -8.115 1.00 0.00 O ATOM 176 CG2 THR A 13 6.514 -19.788 -6.937 1.00 0.00 C ATOM 0 H THR A 13 2.282 -19.969 -6.206 1.00 0.00 H new ATOM 0 HA THR A 13 4.979 -21.012 -5.437 1.00 0.00 H new ATOM 0 HB THR A 13 4.928 -18.348 -6.734 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.840 -19.304 -8.853 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.994 -19.255 -7.758 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.988 -19.509 -5.996 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.619 -20.862 -7.091 1.00 0.00 H new ATOM 184 N TRP A 14 5.130 -19.177 -3.662 1.00 0.00 N ATOM 185 CA TRP A 14 5.010 -18.275 -2.483 1.00 0.00 C ATOM 186 C TRP A 14 5.304 -16.836 -2.909 1.00 0.00 C ATOM 187 O TRP A 14 6.430 -16.380 -2.858 1.00 0.00 O ATOM 188 CB TRP A 14 6.010 -18.705 -1.407 1.00 0.00 C ATOM 189 CG TRP A 14 5.393 -19.810 -0.549 1.00 0.00 C ATOM 190 CD1 TRP A 14 4.139 -20.278 -0.680 1.00 0.00 C ATOM 191 CD2 TRP A 14 6.018 -20.454 0.435 1.00 0.00 C ATOM 192 NE1 TRP A 14 4.054 -21.218 0.263 1.00 0.00 N ATOM 193 CE2 TRP A 14 5.178 -21.394 1.003 1.00 0.00 C ATOM 194 CE3 TRP A 14 7.303 -20.301 0.911 1.00 0.00 C ATOM 195 CZ2 TRP A 14 5.627 -22.178 2.047 1.00 0.00 C ATOM 196 CZ3 TRP A 14 7.751 -21.086 1.955 1.00 0.00 C ATOM 197 CH2 TRP A 14 6.913 -22.023 2.522 1.00 0.00 C ATOM 0 H TRP A 14 5.990 -19.724 -3.704 1.00 0.00 H new ATOM 0 HA TRP A 14 3.998 -18.334 -2.082 1.00 0.00 H new ATOM 0 HB2 TRP A 14 6.929 -19.061 -1.872 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.278 -17.852 -0.783 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.380 -19.967 -1.383 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.206 -21.764 0.417 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.959 -19.567 0.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.972 -22.912 2.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.758 -20.966 2.327 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.264 -22.636 3.339 1.00 0.00 H new ATOM 208 N GLY A 15 4.300 -16.114 -3.327 1.00 0.00 N ATOM 209 CA GLY A 15 4.523 -14.705 -3.756 1.00 0.00 C ATOM 210 C GLY A 15 4.291 -14.587 -5.265 1.00 0.00 C ATOM 211 O GLY A 15 4.583 -13.574 -5.869 1.00 0.00 O ATOM 0 H GLY A 15 3.335 -16.439 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.846 -14.039 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.538 -14.395 -3.508 1.00 0.00 H new ATOM 215 N GLY A 16 3.770 -15.614 -5.877 1.00 0.00 N ATOM 216 CA GLY A 16 3.522 -15.559 -7.345 1.00 0.00 C ATOM 217 C GLY A 16 2.044 -15.253 -7.600 1.00 0.00 C ATOM 218 O GLY A 16 1.455 -14.409 -6.956 1.00 0.00 O ATOM 0 H GLY A 16 3.505 -16.489 -5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.148 -14.792 -7.802 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.793 -16.509 -7.807 1.00 0.00 H new ATOM 222 N THR A 17 1.440 -15.933 -8.536 1.00 0.00 N ATOM 223 CA THR A 17 0.002 -15.679 -8.829 1.00 0.00 C ATOM 224 C THR A 17 -0.865 -16.500 -7.873 1.00 0.00 C ATOM 225 O THR A 17 -0.844 -17.715 -7.887 1.00 0.00 O ATOM 226 CB THR A 17 -0.305 -16.080 -10.274 1.00 0.00 C ATOM 227 OG1 THR A 17 0.611 -15.435 -11.147 1.00 0.00 O ATOM 228 CG2 THR A 17 -1.733 -15.662 -10.629 1.00 0.00 C ATOM 0 H THR A 17 1.880 -16.653 -9.110 1.00 0.00 H new ATOM 0 HA THR A 17 -0.215 -14.619 -8.695 1.00 0.00 H new ATOM 0 HB THR A 17 -0.209 -17.161 -10.380 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.417 -15.692 -12.073 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.951 -15.948 -11.658 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.435 -16.158 -9.958 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.833 -14.582 -10.524 1.00 0.00 H new ATOM 236 N LYS A 18 -1.629 -15.846 -7.041 1.00 0.00 N ATOM 237 CA LYS A 18 -2.498 -16.588 -6.083 1.00 0.00 C ATOM 238 C LYS A 18 -3.498 -17.448 -6.852 1.00 0.00 C ATOM 239 O LYS A 18 -3.367 -17.668 -8.040 1.00 0.00 O ATOM 240 CB LYS A 18 -3.260 -15.591 -5.209 1.00 0.00 C ATOM 241 CG LYS A 18 -2.898 -15.820 -3.740 1.00 0.00 C ATOM 242 CD LYS A 18 -2.015 -14.671 -3.248 1.00 0.00 C ATOM 243 CE LYS A 18 -2.659 -14.018 -2.023 1.00 0.00 C ATOM 244 NZ LYS A 18 -3.417 -12.808 -2.446 1.00 0.00 N ATOM 0 H LYS A 18 -1.689 -14.829 -6.983 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.876 -17.227 -5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.011 -14.571 -5.501 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.334 -15.711 -5.353 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.804 -15.881 -3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.375 -16.769 -3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.023 -15.044 -2.994 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.885 -13.933 -4.040 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.327 -14.724 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.892 -13.745 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.855 -12.364 -1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.768 -12.132 -2.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.158 -13.081 -3.122 1.00 0.00 H new ATOM 258 N CYS A 19 -4.500 -17.935 -6.176 1.00 0.00 N ATOM 259 CA CYS A 19 -5.520 -18.786 -6.851 1.00 0.00 C ATOM 260 C CYS A 19 -6.678 -17.905 -7.330 1.00 0.00 C ATOM 261 O CYS A 19 -6.919 -16.839 -6.799 1.00 0.00 O ATOM 262 CB CYS A 19 -6.048 -19.828 -5.864 1.00 0.00 C ATOM 263 SG CYS A 19 -5.751 -21.489 -6.519 1.00 0.00 S ATOM 0 H CYS A 19 -4.658 -17.780 -5.180 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.067 -19.291 -7.704 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.554 -19.713 -4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.114 -19.677 -5.696 1.00 0.00 H new ATOM 268 N CYS A 20 -7.397 -18.341 -8.330 1.00 0.00 N ATOM 269 CA CYS A 20 -8.537 -17.525 -8.837 1.00 0.00 C ATOM 270 C CYS A 20 -9.343 -16.983 -7.656 1.00 0.00 C ATOM 271 O CYS A 20 -9.124 -15.880 -7.195 1.00 0.00 O ATOM 272 CB CYS A 20 -9.439 -18.393 -9.716 1.00 0.00 C ATOM 273 SG CYS A 20 -9.327 -17.834 -11.434 1.00 0.00 S ATOM 0 H CYS A 20 -7.244 -19.225 -8.816 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.152 -16.693 -9.426 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.139 -19.438 -9.642 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.471 -18.332 -9.369 1.00 0.00 H new ATOM 278 N ARG A 21 -10.277 -17.748 -7.164 1.00 0.00 N ATOM 279 CA ARG A 21 -11.097 -17.280 -6.016 1.00 0.00 C ATOM 280 C ARG A 21 -10.182 -16.734 -4.919 1.00 0.00 C ATOM 281 O ARG A 21 -10.590 -15.937 -4.097 1.00 0.00 O ATOM 282 CB ARG A 21 -11.917 -18.448 -5.466 1.00 0.00 C ATOM 283 CG ARG A 21 -13.237 -18.544 -6.233 1.00 0.00 C ATOM 284 CD ARG A 21 -14.365 -17.955 -5.385 1.00 0.00 C ATOM 285 NE ARG A 21 -15.380 -17.329 -6.279 1.00 0.00 N ATOM 286 CZ ARG A 21 -16.639 -17.652 -6.166 1.00 0.00 C ATOM 287 NH1 ARG A 21 -17.089 -18.732 -6.744 1.00 0.00 N ATOM 288 NH2 ARG A 21 -17.447 -16.894 -5.475 1.00 0.00 N ATOM 0 H ARG A 21 -10.507 -18.680 -7.510 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.769 -16.490 -6.350 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.358 -19.378 -5.564 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -12.110 -18.303 -4.403 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.160 -18.007 -7.178 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.455 -19.584 -6.474 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -14.828 -18.736 -4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.966 -17.213 -4.694 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.090 -16.647 -6.980 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.457 -19.323 -7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.073 -18.985 -6.656 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -17.094 -16.050 -5.024 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -18.431 -17.146 -5.386 1.00 0.00 H new ATOM 302 N GLY A 22 -8.948 -17.155 -4.898 1.00 0.00 N ATOM 303 CA GLY A 22 -8.008 -16.658 -3.853 1.00 0.00 C ATOM 304 C GLY A 22 -7.917 -17.683 -2.720 1.00 0.00 C ATOM 305 O GLY A 22 -8.185 -17.380 -1.574 1.00 0.00 O ATOM 0 H GLY A 22 -8.549 -17.822 -5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.022 -16.490 -4.286 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.353 -15.700 -3.464 1.00 0.00 H new ATOM 309 N ARG A 23 -7.541 -18.893 -3.030 1.00 0.00 N ATOM 310 CA ARG A 23 -7.435 -19.935 -1.970 1.00 0.00 C ATOM 311 C ARG A 23 -5.982 -20.030 -1.493 1.00 0.00 C ATOM 312 O ARG A 23 -5.067 -19.743 -2.239 1.00 0.00 O ATOM 313 CB ARG A 23 -7.875 -21.287 -2.535 1.00 0.00 C ATOM 314 CG ARG A 23 -9.012 -21.075 -3.537 1.00 0.00 C ATOM 315 CD ARG A 23 -9.715 -22.408 -3.799 1.00 0.00 C ATOM 316 NE ARG A 23 -9.935 -22.574 -5.263 1.00 0.00 N ATOM 317 CZ ARG A 23 -11.125 -22.397 -5.767 1.00 0.00 C ATOM 318 NH1 ARG A 23 -12.178 -22.800 -5.110 1.00 0.00 N ATOM 319 NH2 ARG A 23 -11.261 -21.817 -6.929 1.00 0.00 N ATOM 0 H ARG A 23 -7.303 -19.205 -3.971 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.078 -19.666 -1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.034 -21.781 -3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.205 -21.941 -1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.723 -20.347 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.619 -20.669 -4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.112 -23.231 -3.415 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.668 -22.438 -3.271 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.156 -22.826 -5.871 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.070 -23.253 -4.203 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.109 -22.662 -5.504 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.437 -21.503 -7.442 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.191 -21.678 -7.324 1.00 0.00 H new ATOM 333 N PRO A 24 -5.815 -20.433 -0.258 1.00 0.00 N ATOM 334 CA PRO A 24 -4.480 -20.576 0.348 1.00 0.00 C ATOM 335 C PRO A 24 -3.666 -21.634 -0.403 1.00 0.00 C ATOM 336 O PRO A 24 -4.168 -22.312 -1.277 1.00 0.00 O ATOM 337 CB PRO A 24 -4.748 -21.028 1.790 1.00 0.00 C ATOM 338 CG PRO A 24 -6.284 -21.172 1.961 1.00 0.00 C ATOM 339 CD PRO A 24 -6.942 -20.770 0.631 1.00 0.00 C ATOM 0 HA PRO A 24 -3.907 -19.650 0.309 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.250 -21.976 1.992 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.351 -20.301 2.499 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.545 -22.197 2.222 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.640 -20.536 2.771 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.539 -21.585 0.222 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.611 -19.920 0.762 1.00 0.00 H new ATOM 347 N CYS A 25 -2.414 -21.779 -0.066 1.00 0.00 N ATOM 348 CA CYS A 25 -1.567 -22.792 -0.758 1.00 0.00 C ATOM 349 C CYS A 25 -0.661 -23.479 0.265 1.00 0.00 C ATOM 350 O CYS A 25 0.468 -23.082 0.475 1.00 0.00 O ATOM 351 CB CYS A 25 -0.706 -22.099 -1.818 1.00 0.00 C ATOM 352 SG CYS A 25 -1.063 -22.810 -3.443 1.00 0.00 S ATOM 0 H CYS A 25 -1.940 -21.240 0.659 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.205 -23.535 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.910 -21.028 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.351 -22.221 -1.580 1.00 0.00 H new ATOM 357 N ARG A 26 -1.146 -24.508 0.906 1.00 0.00 N ATOM 358 CA ARG A 26 -0.312 -25.220 1.916 1.00 0.00 C ATOM 359 C ARG A 26 0.831 -25.956 1.216 1.00 0.00 C ATOM 360 O ARG A 26 0.812 -26.159 0.018 1.00 0.00 O ATOM 361 CB ARG A 26 -1.179 -26.227 2.675 1.00 0.00 C ATOM 362 CG ARG A 26 -1.865 -27.165 1.680 1.00 0.00 C ATOM 363 CD ARG A 26 -2.666 -28.220 2.444 1.00 0.00 C ATOM 364 NE ARG A 26 -1.800 -28.846 3.483 1.00 0.00 N ATOM 365 CZ ARG A 26 -1.562 -30.128 3.447 1.00 0.00 C ATOM 366 NH1 ARG A 26 -2.487 -30.975 3.811 1.00 0.00 N ATOM 367 NH2 ARG A 26 -0.399 -30.565 3.048 1.00 0.00 N ATOM 0 H ARG A 26 -2.084 -24.886 0.774 1.00 0.00 H new ATOM 0 HA ARG A 26 0.103 -24.495 2.616 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.565 -26.802 3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.926 -25.703 3.271 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.524 -26.597 1.024 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.121 -27.647 1.045 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.539 -27.762 2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.035 -28.981 1.756 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.394 -28.272 4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.396 -30.634 4.124 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.300 -31.977 3.783 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.324 -29.904 2.764 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.213 -31.568 3.020 1.00 0.00 H new ATOM 381 N CYS A 27 1.829 -26.359 1.956 1.00 0.00 N ATOM 382 CA CYS A 27 2.976 -27.083 1.336 1.00 0.00 C ATOM 383 C CYS A 27 3.069 -28.491 1.927 1.00 0.00 C ATOM 384 O CYS A 27 2.203 -28.927 2.659 1.00 0.00 O ATOM 385 CB CYS A 27 4.272 -26.323 1.624 1.00 0.00 C ATOM 386 SG CYS A 27 4.683 -25.273 0.210 1.00 0.00 S ATOM 0 H CYS A 27 1.899 -26.218 2.964 1.00 0.00 H new ATOM 0 HA CYS A 27 2.825 -27.150 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.158 -25.715 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.083 -27.026 1.817 1.00 0.00 H new ATOM 391 N SER A 28 4.115 -29.207 1.615 1.00 0.00 N ATOM 392 CA SER A 28 4.263 -30.587 2.160 1.00 0.00 C ATOM 393 C SER A 28 4.518 -30.513 3.667 1.00 0.00 C ATOM 394 O SER A 28 4.047 -29.618 4.341 1.00 0.00 O ATOM 395 CB SER A 28 5.443 -31.281 1.476 1.00 0.00 C ATOM 396 OG SER A 28 5.313 -32.688 1.622 1.00 0.00 O ATOM 0 H SER A 28 4.873 -28.897 1.007 1.00 0.00 H new ATOM 0 HA SER A 28 3.351 -31.153 1.972 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.472 -31.015 0.419 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.382 -30.944 1.916 1.00 0.00 H new ATOM 0 HG SER A 28 6.067 -33.134 1.183 1.00 0.00 H new ATOM 402 N MET A 29 5.256 -31.446 4.202 1.00 0.00 N ATOM 403 CA MET A 29 5.537 -31.425 5.666 1.00 0.00 C ATOM 404 C MET A 29 6.986 -30.994 5.902 1.00 0.00 C ATOM 405 O MET A 29 7.680 -31.543 6.734 1.00 0.00 O ATOM 406 CB MET A 29 5.322 -32.822 6.249 1.00 0.00 C ATOM 407 CG MET A 29 4.371 -32.731 7.445 1.00 0.00 C ATOM 408 SD MET A 29 2.753 -33.400 6.983 1.00 0.00 S ATOM 409 CE MET A 29 1.903 -31.815 6.782 1.00 0.00 C ATOM 0 H MET A 29 5.676 -32.221 3.690 1.00 0.00 H new ATOM 0 HA MET A 29 4.863 -30.720 6.153 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.907 -33.485 5.490 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.275 -33.249 6.560 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.778 -33.286 8.290 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.270 -31.694 7.764 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.867 -31.992 6.492 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.927 -31.267 7.724 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.402 -31.230 6.009 1.00 0.00 H new ATOM 419 N ILE A 30 7.447 -30.014 5.174 1.00 0.00 N ATOM 420 CA ILE A 30 8.851 -29.545 5.355 1.00 0.00 C ATOM 421 C ILE A 30 8.990 -28.131 4.790 1.00 0.00 C ATOM 422 O ILE A 30 9.680 -27.297 5.341 1.00 0.00 O ATOM 423 CB ILE A 30 9.825 -30.483 4.627 1.00 0.00 C ATOM 424 CG1 ILE A 30 9.071 -31.352 3.615 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.519 -31.384 5.651 1.00 0.00 C ATOM 426 CD1 ILE A 30 10.074 -32.169 2.799 1.00 0.00 C ATOM 0 H ILE A 30 6.912 -29.517 4.461 1.00 0.00 H new ATOM 0 HA ILE A 30 9.089 -29.544 6.419 1.00 0.00 H new ATOM 0 HB ILE A 30 10.565 -29.884 4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.380 -32.017 4.134 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.474 -30.724 2.954 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.211 -32.052 5.138 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.069 -30.769 6.364 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.772 -31.974 6.182 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.539 -32.788 2.079 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.747 -31.495 2.269 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.652 -32.808 3.467 1.00 0.00 H new ATOM 438 N GLY A 31 8.340 -27.856 3.695 1.00 0.00 N ATOM 439 CA GLY A 31 8.432 -26.496 3.093 1.00 0.00 C ATOM 440 C GLY A 31 8.908 -26.613 1.643 1.00 0.00 C ATOM 441 O GLY A 31 9.779 -25.887 1.206 1.00 0.00 O ATOM 0 H GLY A 31 7.748 -28.515 3.189 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.460 -26.004 3.130 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.124 -25.879 3.666 1.00 0.00 H new ATOM 445 N THR A 32 8.341 -27.519 0.895 1.00 0.00 N ATOM 446 CA THR A 32 8.760 -27.682 -0.526 1.00 0.00 C ATOM 447 C THR A 32 7.681 -27.103 -1.446 1.00 0.00 C ATOM 448 O THR A 32 6.905 -26.257 -1.048 1.00 0.00 O ATOM 449 CB THR A 32 8.956 -29.169 -0.830 1.00 0.00 C ATOM 450 OG1 THR A 32 8.686 -29.929 0.340 1.00 0.00 O ATOM 451 CG2 THR A 32 10.398 -29.413 -1.277 1.00 0.00 C ATOM 0 H THR A 32 7.606 -28.154 1.206 1.00 0.00 H new ATOM 0 HA THR A 32 9.698 -27.152 -0.695 1.00 0.00 H new ATOM 0 HB THR A 32 8.275 -29.471 -1.625 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.809 -30.882 0.147 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.538 -30.472 -1.493 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.605 -28.829 -2.174 1.00 0.00 H new ATOM 0 HG23 THR A 32 11.081 -29.112 -0.483 1.00 0.00 H new ATOM 459 N ASN A 33 7.629 -27.545 -2.674 1.00 0.00 N ATOM 460 CA ASN A 33 6.599 -27.018 -3.617 1.00 0.00 C ATOM 461 C ASN A 33 5.252 -26.902 -2.898 1.00 0.00 C ATOM 462 O ASN A 33 4.962 -27.639 -1.977 1.00 0.00 O ATOM 463 CB ASN A 33 6.459 -27.973 -4.806 1.00 0.00 C ATOM 464 CG ASN A 33 7.847 -28.333 -5.341 1.00 0.00 C ATOM 465 OD1 ASN A 33 8.477 -29.364 -4.848 1.00 0.00 O flip ATOM 466 ND2 ASN A 33 8.363 -27.668 -6.218 1.00 0.00 N flip ATOM 0 H ASN A 33 8.255 -28.248 -3.065 1.00 0.00 H new ATOM 0 HA ASN A 33 6.906 -26.034 -3.972 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.931 -28.876 -4.500 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.865 -27.507 -5.592 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.871 -26.862 -6.603 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.288 -27.916 -6.568 1.00 0.00 H new ATOM 473 N CYS A 34 4.428 -25.978 -3.313 1.00 0.00 N ATOM 474 CA CYS A 34 3.100 -25.812 -2.658 1.00 0.00 C ATOM 475 C CYS A 34 1.992 -26.070 -3.681 1.00 0.00 C ATOM 476 O CYS A 34 2.230 -26.100 -4.873 1.00 0.00 O ATOM 477 CB CYS A 34 2.967 -24.389 -2.120 1.00 0.00 C ATOM 478 SG CYS A 34 2.924 -24.430 -0.309 1.00 0.00 S ATOM 0 H CYS A 34 4.618 -25.331 -4.078 1.00 0.00 H new ATOM 0 HA CYS A 34 3.013 -26.522 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.804 -23.780 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.059 -23.926 -2.506 1.00 0.00 H new ATOM 483 N GLU A 35 0.783 -26.257 -3.228 1.00 0.00 N ATOM 484 CA GLU A 35 -0.335 -26.513 -4.178 1.00 0.00 C ATOM 485 C GLU A 35 -1.593 -25.790 -3.693 1.00 0.00 C ATOM 486 O GLU A 35 -1.864 -25.719 -2.511 1.00 0.00 O ATOM 487 CB GLU A 35 -0.604 -28.017 -4.253 1.00 0.00 C ATOM 488 CG GLU A 35 0.724 -28.766 -4.375 1.00 0.00 C ATOM 489 CD GLU A 35 1.292 -29.030 -2.980 1.00 0.00 C ATOM 490 OE1 GLU A 35 0.571 -29.579 -2.163 1.00 0.00 O ATOM 491 OE2 GLU A 35 2.438 -28.680 -2.753 1.00 0.00 O ATOM 0 H GLU A 35 0.522 -26.244 -2.242 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.065 -26.143 -5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.139 -28.347 -3.363 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.241 -28.241 -5.109 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.575 -29.708 -4.903 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.431 -28.180 -4.962 1.00 0.00 H new ATOM 498 N CYS A 36 -2.364 -25.254 -4.598 1.00 0.00 N ATOM 499 CA CYS A 36 -3.605 -24.536 -4.193 1.00 0.00 C ATOM 500 C CYS A 36 -4.612 -25.539 -3.628 1.00 0.00 C ATOM 501 O CYS A 36 -5.019 -26.468 -4.298 1.00 0.00 O ATOM 502 CB CYS A 36 -4.205 -23.840 -5.415 1.00 0.00 C ATOM 503 SG CYS A 36 -5.426 -22.618 -4.876 1.00 0.00 S ATOM 0 H CYS A 36 -2.188 -25.282 -5.602 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.368 -23.794 -3.430 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.419 -23.354 -5.992 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.674 -24.574 -6.071 1.00 0.00 H new ATOM 508 N THR A 37 -5.020 -25.361 -2.400 1.00 0.00 N ATOM 509 CA THR A 37 -6.001 -26.308 -1.800 1.00 0.00 C ATOM 510 C THR A 37 -7.410 -25.706 -1.875 1.00 0.00 C ATOM 511 O THR A 37 -7.646 -24.636 -1.349 1.00 0.00 O ATOM 512 CB THR A 37 -5.648 -26.549 -0.333 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.499 -25.787 0.008 1.00 0.00 O ATOM 514 CG2 THR A 37 -5.367 -28.035 -0.111 1.00 0.00 C ATOM 0 H THR A 37 -4.717 -24.603 -1.789 1.00 0.00 H new ATOM 0 HA THR A 37 -5.970 -27.249 -2.350 1.00 0.00 H new ATOM 0 HB THR A 37 -6.483 -26.244 0.297 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.456 -25.678 0.981 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.115 -28.205 0.936 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.252 -28.615 -0.370 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.533 -28.345 -0.740 1.00 0.00 H new ATOM 522 N PRO A 38 -8.306 -26.405 -2.525 1.00 0.00 N ATOM 523 CA PRO A 38 -9.697 -25.943 -2.671 1.00 0.00 C ATOM 524 C PRO A 38 -10.381 -25.880 -1.302 1.00 0.00 C ATOM 525 O PRO A 38 -10.508 -26.875 -0.616 1.00 0.00 O ATOM 526 CB PRO A 38 -10.372 -26.999 -3.553 1.00 0.00 C ATOM 527 CG PRO A 38 -9.321 -28.093 -3.870 1.00 0.00 C ATOM 528 CD PRO A 38 -8.009 -27.692 -3.179 1.00 0.00 C ATOM 0 HA PRO A 38 -9.757 -24.945 -3.104 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.231 -27.432 -3.041 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.743 -26.548 -4.473 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.660 -29.065 -3.512 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.175 -28.183 -4.946 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.699 -28.443 -2.452 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.197 -27.592 -3.899 1.00 0.00 H new ATOM 536 N ARG A 39 -10.822 -24.721 -0.899 1.00 0.00 N ATOM 537 CA ARG A 39 -11.496 -24.600 0.424 1.00 0.00 C ATOM 538 C ARG A 39 -10.469 -24.784 1.543 1.00 0.00 C ATOM 539 O ARG A 39 -9.445 -25.413 1.363 1.00 0.00 O ATOM 540 CB ARG A 39 -12.577 -25.677 0.543 1.00 0.00 C ATOM 541 CG ARG A 39 -13.898 -25.030 0.965 1.00 0.00 C ATOM 542 CD ARG A 39 -14.833 -26.100 1.534 1.00 0.00 C ATOM 543 NE ARG A 39 -14.619 -27.384 0.809 1.00 0.00 N ATOM 544 CZ ARG A 39 -14.509 -28.501 1.477 1.00 0.00 C ATOM 545 NH1 ARG A 39 -13.510 -28.674 2.297 1.00 0.00 N ATOM 546 NH2 ARG A 39 -15.400 -29.442 1.324 1.00 0.00 N ATOM 0 H ARG A 39 -10.745 -23.853 -1.428 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.951 -23.613 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.700 -26.191 -0.410 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.278 -26.428 1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -13.714 -24.258 1.712 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -14.365 -24.541 0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -14.643 -26.235 2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -15.871 -25.782 1.433 1.00 0.00 H new ATOM 0 HE ARG A 39 -14.558 -27.391 -0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.815 -27.937 2.417 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -13.424 -29.546 2.819 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -16.182 -29.305 0.683 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -15.315 -30.315 1.845 1.00 0.00 H new