USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, 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 Set 1.1: A 3 MET CE :methyl -140:sc= -2.46 (180deg=-1.8) USER MOD Set 1.2: A 12 MET CE :methyl -141:sc= -4.3 (180deg=-1.95) USER MOD Single : A 1 MET CE :methyl -122:sc= -0.109 (180deg=-1) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 11 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00416) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= -0.0713 (180deg=-0.0713) USER MOD Single : A 29 TYR OH : rot 180:sc= -1.01 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.204 -0.235 -0.264 1.00 61.14 N ATOM 2 CA MET A 1 2.145 -0.014 -1.355 1.00 54.30 C ATOM 3 C MET A 1 3.279 -1.032 -1.310 1.00 10.41 C ATOM 4 O MET A 1 4.056 -1.069 -0.355 1.00 3.43 O ATOM 5 CB MET A 1 2.714 1.404 -1.287 1.00 20.22 C ATOM 6 CG MET A 1 3.870 1.642 -2.245 1.00 1.40 C ATOM 7 SD MET A 1 5.475 1.559 -1.430 1.00 51.55 S ATOM 8 CE MET A 1 5.408 3.022 -0.398 1.00 35.22 C ATOM 0 H1 MET A 1 0.441 0.470 -0.315 1.00 61.14 H new ATOM 0 H2 MET A 1 0.799 -1.190 -0.343 1.00 61.14 H new ATOM 0 H3 MET A 1 1.699 -0.143 0.646 1.00 61.14 H new ATOM 0 HA MET A 1 1.607 -0.137 -2.295 1.00 54.30 H new ATOM 0 HB2 MET A 1 1.919 2.117 -1.506 1.00 20.22 H new ATOM 0 HB3 MET A 1 3.049 1.604 -0.269 1.00 20.22 H new ATOM 0 HG2 MET A 1 3.834 0.901 -3.043 1.00 1.40 H new ATOM 0 HG3 MET A 1 3.754 2.620 -2.712 1.00 1.40 H new ATOM 0 HE1 MET A 1 6.243 3.678 -0.642 1.00 35.22 H new ATOM 0 HE2 MET A 1 4.470 3.548 -0.574 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.470 2.731 0.651 1.00 35.22 H new ATOM 18 N CYS A 2 3.370 -1.858 -2.348 1.00 65.22 N ATOM 19 CA CYS A 2 4.409 -2.878 -2.426 1.00 20.05 C ATOM 20 C CYS A 2 5.767 -2.249 -2.725 1.00 4.54 C ATOM 21 O CYS A 2 6.796 -2.704 -2.227 1.00 4.35 O ATOM 22 CB CYS A 2 4.062 -3.907 -3.504 1.00 63.23 C ATOM 23 SG CYS A 2 5.108 -5.399 -3.470 1.00 13.21 S ATOM 0 H CYS A 2 2.736 -1.840 -3.147 1.00 65.22 H new ATOM 0 HA CYS A 2 4.466 -3.379 -1.460 1.00 20.05 H new ATOM 0 HB2 CYS A 2 3.020 -4.204 -3.386 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.151 -3.436 -4.483 1.00 63.23 H new ATOM 28 N MET A 3 5.760 -1.200 -3.541 1.00 45.01 N ATOM 29 CA MET A 3 6.990 -0.507 -3.905 1.00 52.23 C ATOM 30 C MET A 3 6.692 0.895 -4.426 1.00 23.10 C ATOM 31 O MET A 3 5.607 1.175 -4.937 1.00 20.11 O ATOM 32 CB MET A 3 7.754 -1.305 -4.964 1.00 74.12 C ATOM 33 CG MET A 3 7.176 -1.170 -6.363 1.00 63.41 C ATOM 34 SD MET A 3 8.113 -2.092 -7.596 1.00 2.44 S ATOM 35 CE MET A 3 9.752 -1.409 -7.354 1.00 45.55 C ATOM 0 H MET A 3 4.916 -0.811 -3.963 1.00 45.01 H new ATOM 0 HA MET A 3 7.606 -0.419 -3.010 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.793 -0.975 -4.976 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.757 -2.358 -4.681 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.144 -1.521 -6.360 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.154 -0.117 -6.642 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.235 -1.270 -8.321 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.674 -0.448 -6.846 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.345 -2.093 -6.748 1.00 45.55 H new ATOM 45 N PRO A 4 7.674 1.798 -4.293 1.00 22.41 N ATOM 46 CA PRO A 4 7.539 3.186 -4.745 1.00 23.31 C ATOM 47 C PRO A 4 7.506 3.302 -6.264 1.00 1.05 C ATOM 48 O PRO A 4 8.378 2.775 -6.957 1.00 42.21 O ATOM 49 CB PRO A 4 8.793 3.864 -4.184 1.00 25.11 C ATOM 50 CG PRO A 4 9.786 2.763 -4.039 1.00 51.45 C ATOM 51 CD PRO A 4 8.993 1.534 -3.693 1.00 11.41 C ATOM 0 HA PRO A 4 6.605 3.636 -4.407 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.158 4.640 -4.857 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.589 4.342 -3.226 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.346 2.619 -4.963 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.512 2.992 -3.258 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.448 0.633 -4.104 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.923 1.392 -2.615 1.00 11.41 H new ATOM 59 N CYS A 5 6.493 3.991 -6.779 1.00 4.23 N ATOM 60 CA CYS A 5 6.345 4.175 -8.217 1.00 74.20 C ATOM 61 C CYS A 5 6.727 5.596 -8.626 1.00 64.10 C ATOM 62 O CYS A 5 6.913 6.468 -7.778 1.00 15.51 O ATOM 63 CB CYS A 5 4.907 3.879 -8.645 1.00 42.42 C ATOM 64 SG CYS A 5 4.770 2.989 -10.228 1.00 30.21 S ATOM 0 H CYS A 5 5.762 4.431 -6.221 1.00 4.23 H new ATOM 0 HA CYS A 5 7.017 3.478 -8.718 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.422 3.290 -7.867 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.361 4.819 -8.721 1.00 42.42 H new ATOM 69 N PHE A 6 6.842 5.819 -9.931 1.00 61.31 N ATOM 70 CA PHE A 6 7.202 7.132 -10.453 1.00 11.13 C ATOM 71 C PHE A 6 6.494 7.404 -11.777 1.00 22.31 C ATOM 72 O PHE A 6 6.300 6.498 -12.589 1.00 51.14 O ATOM 73 CB PHE A 6 8.717 7.231 -10.642 1.00 13.01 C ATOM 74 CG PHE A 6 9.480 7.287 -9.351 1.00 63.40 C ATOM 75 CD1 PHE A 6 9.900 8.501 -8.830 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.779 6.126 -8.655 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.602 8.557 -7.641 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.480 6.175 -7.465 1.00 22.35 C ATOM 79 CZ PHE A 6 10.893 7.392 -6.959 1.00 34.35 C ATOM 0 H PHE A 6 6.691 5.108 -10.646 1.00 61.31 H new ATOM 0 HA PHE A 6 6.883 7.883 -9.730 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.060 6.373 -11.220 1.00 13.01 H new ATOM 0 HB3 PHE A 6 8.944 8.122 -11.228 1.00 13.01 H new ATOM 0 HD1 PHE A 6 9.676 9.415 -9.360 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.460 5.172 -9.047 1.00 31.31 H new ATOM 0 HE1 PHE A 6 10.922 9.510 -7.246 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.705 5.263 -6.932 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.443 7.432 -6.031 1.00 34.35 H new ATOM 89 N THR A 7 6.107 8.658 -11.989 1.00 52.30 N ATOM 90 CA THR A 7 5.419 9.051 -13.212 1.00 12.52 C ATOM 91 C THR A 7 6.412 9.378 -14.320 1.00 73.14 C ATOM 92 O THR A 7 6.163 9.101 -15.494 1.00 53.32 O ATOM 93 CB THR A 7 4.508 10.270 -12.978 1.00 60.31 C ATOM 94 OG1 THR A 7 5.298 11.409 -12.617 1.00 62.32 O ATOM 95 CG2 THR A 7 3.492 9.985 -11.882 1.00 21.32 C ATOM 0 H THR A 7 6.259 9.420 -11.328 1.00 52.30 H new ATOM 0 HA THR A 7 4.806 8.203 -13.516 1.00 12.52 H new ATOM 0 HB THR A 7 3.972 10.477 -13.904 1.00 60.31 H new ATOM 0 HG1 THR A 7 4.712 12.181 -12.471 1.00 62.32 H new ATOM 0 HG21 THR A 7 2.860 10.861 -11.735 1.00 21.32 H new ATOM 0 HG22 THR A 7 2.873 9.136 -12.171 1.00 21.32 H new ATOM 0 HG23 THR A 7 4.014 9.754 -10.953 1.00 21.32 H new ATOM 103 N THR A 8 7.542 9.968 -13.942 1.00 1.00 N ATOM 104 CA THR A 8 8.573 10.333 -14.905 1.00 60.33 C ATOM 105 C THR A 8 9.307 9.100 -15.419 1.00 53.42 C ATOM 106 O THR A 8 9.893 9.121 -16.501 1.00 64.45 O ATOM 107 CB THR A 8 9.596 11.307 -14.290 1.00 54.50 C ATOM 108 OG1 THR A 8 10.644 11.575 -15.229 1.00 44.03 O ATOM 109 CG2 THR A 8 10.189 10.733 -13.011 1.00 4.11 C ATOM 0 H THR A 8 7.766 10.203 -12.975 1.00 1.00 H new ATOM 0 HA THR A 8 8.069 10.825 -15.737 1.00 60.33 H new ATOM 0 HB THR A 8 9.080 12.236 -14.048 1.00 54.50 H new ATOM 0 HG1 THR A 8 11.289 12.196 -14.831 1.00 44.03 H new ATOM 0 HG21 THR A 8 10.908 11.438 -12.595 1.00 4.11 H new ATOM 0 HG22 THR A 8 9.393 10.558 -12.288 1.00 4.11 H new ATOM 0 HG23 THR A 8 10.691 9.791 -13.233 1.00 4.11 H new ATOM 117 N ASP A 9 9.271 8.027 -14.636 1.00 21.34 N ATOM 118 CA ASP A 9 9.931 6.783 -15.013 1.00 12.04 C ATOM 119 C ASP A 9 9.002 5.903 -15.842 1.00 61.42 C ATOM 120 O ASP A 9 7.846 5.685 -15.476 1.00 12.44 O ATOM 121 CB ASP A 9 10.392 6.027 -13.767 1.00 52.22 C ATOM 122 CG ASP A 9 11.532 6.727 -13.053 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.284 7.330 -11.988 1.00 2.11 O ATOM 124 OD2 ASP A 9 12.673 6.673 -13.560 1.00 44.10 O1- ATOM 0 H ASP A 9 8.792 7.994 -13.736 1.00 21.34 H new ATOM 0 HA ASP A 9 10.801 7.033 -15.620 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.552 5.916 -13.082 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.707 5.023 -14.051 1.00 52.22 H new ATOM 129 N HIS A 10 9.511 5.402 -16.963 1.00 43.01 N ATOM 130 CA HIS A 10 8.726 4.545 -17.844 1.00 62.24 C ATOM 131 C HIS A 10 8.959 3.072 -17.521 1.00 53.43 C ATOM 132 O HIS A 10 8.045 2.254 -17.620 1.00 31.54 O ATOM 133 CB HIS A 10 9.080 4.820 -19.306 1.00 31.21 C ATOM 134 CG HIS A 10 8.373 6.009 -19.880 1.00 13.22 C ATOM 135 ND1 HIS A 10 8.018 7.109 -19.128 1.00 61.15 N ATOM 136 CD2 HIS A 10 7.954 6.266 -21.142 1.00 41.34 C ATOM 137 CE1 HIS A 10 7.411 7.991 -19.903 1.00 72.53 C ATOM 138 NE2 HIS A 10 7.360 7.504 -21.130 1.00 64.11 N ATOM 0 H HIS A 10 10.464 5.575 -17.283 1.00 43.01 H new ATOM 0 HA HIS A 10 7.672 4.771 -17.684 1.00 62.24 H new ATOM 0 HB2 HIS A 10 10.156 4.973 -19.388 1.00 31.21 H new ATOM 0 HB3 HIS A 10 8.837 3.940 -19.902 1.00 31.21 H new ATOM 0 HD2 HIS A 10 8.066 5.618 -21.999 1.00 41.34 H new ATOM 0 HE1 HIS A 10 7.022 8.948 -19.587 1.00 72.53 H new ATOM 0 HE2 HIS A 10 6.947 7.971 -21.937 1.00 64.11 H new ATOM 146 N GLN A 11 10.188 2.743 -17.135 1.00 53.33 N ATOM 147 CA GLN A 11 10.540 1.369 -16.800 1.00 74.14 C ATOM 148 C GLN A 11 10.112 1.030 -15.375 1.00 32.21 C ATOM 149 O GLN A 11 10.063 -0.139 -14.993 1.00 21.34 O ATOM 150 CB GLN A 11 12.046 1.153 -16.957 1.00 43.54 C ATOM 151 CG GLN A 11 12.885 2.031 -16.043 1.00 43.54 C ATOM 152 CD GLN A 11 13.291 3.337 -16.699 1.00 64.12 C ATOM 153 OE1 GLN A 11 13.067 3.540 -17.893 1.00 53.20 O ATOM 154 NE2 GLN A 11 13.891 4.230 -15.921 1.00 34.11 N ATOM 0 H GLN A 11 10.956 3.409 -17.047 1.00 53.33 H new ATOM 0 HA GLN A 11 10.012 0.707 -17.487 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.278 0.107 -16.755 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.327 1.348 -17.992 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.322 2.245 -15.134 1.00 43.54 H new ATOM 0 HG3 GLN A 11 13.780 1.486 -15.743 1.00 43.54 H new ATOM 0 HE21 GLN A 11 14.057 4.020 -14.937 1.00 34.11 H new ATOM 0 HE22 GLN A 11 14.186 5.127 -16.308 1.00 34.11 H new ATOM 163 N MET A 12 9.803 2.060 -14.594 1.00 45.43 N ATOM 164 CA MET A 12 9.379 1.871 -13.212 1.00 41.10 C ATOM 165 C MET A 12 8.087 1.061 -13.147 1.00 14.12 C ATOM 166 O MET A 12 7.931 0.193 -12.288 1.00 20.41 O ATOM 167 CB MET A 12 9.182 3.224 -12.526 1.00 13.42 C ATOM 168 CG MET A 12 8.708 3.112 -11.086 1.00 3.42 C ATOM 169 SD MET A 12 10.018 2.588 -9.963 1.00 34.23 S ATOM 170 CE MET A 12 9.259 1.154 -9.206 1.00 44.15 C ATOM 0 H MET A 12 9.838 3.034 -14.895 1.00 45.43 H new ATOM 0 HA MET A 12 10.161 1.319 -12.690 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.123 3.774 -12.548 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.458 3.808 -13.094 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.319 4.076 -10.759 1.00 3.42 H new ATOM 0 HG3 MET A 12 7.883 2.401 -11.033 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.513 1.125 -8.146 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.176 1.213 -9.319 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.625 0.250 -9.692 1.00 44.15 H new ATOM 180 N ALA A 13 7.164 1.352 -14.057 1.00 20.32 N ATOM 181 CA ALA A 13 5.888 0.651 -14.103 1.00 61.02 C ATOM 182 C ALA A 13 6.093 -0.860 -14.141 1.00 65.44 C ATOM 183 O ALA A 13 5.312 -1.617 -13.564 1.00 61.00 O ATOM 184 CB ALA A 13 5.079 1.104 -15.309 1.00 41.50 C ATOM 0 H ALA A 13 7.277 2.070 -14.773 1.00 20.32 H new ATOM 0 HA ALA A 13 5.336 0.895 -13.196 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.128 0.572 -15.330 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.893 2.176 -15.241 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.635 0.890 -16.222 1.00 41.50 H new ATOM 190 N ARG A 14 7.148 -1.293 -14.823 1.00 61.42 N ATOM 191 CA ARG A 14 7.455 -2.713 -14.936 1.00 4.12 C ATOM 192 C ARG A 14 7.541 -3.363 -13.559 1.00 73.12 C ATOM 193 O ARG A 14 6.827 -4.322 -13.266 1.00 51.32 O ATOM 194 CB ARG A 14 8.771 -2.915 -15.690 1.00 70.30 C ATOM 195 CG ARG A 14 8.824 -4.207 -16.488 1.00 3.53 C ATOM 196 CD ARG A 14 9.309 -5.369 -15.636 1.00 31.05 C ATOM 197 NE ARG A 14 8.205 -6.063 -14.977 1.00 71.02 N ATOM 198 CZ ARG A 14 8.290 -7.304 -14.513 1.00 73.14 C ATOM 199 NH1 ARG A 14 9.420 -7.985 -14.633 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 7.242 -7.866 -13.924 1.00 43.21 N ATOM 0 H ARG A 14 7.805 -0.680 -15.306 1.00 61.42 H new ATOM 0 HA ARG A 14 6.648 -3.189 -15.493 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.925 -2.074 -16.366 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.594 -2.905 -14.976 1.00 70.30 H new ATOM 0 HG2 ARG A 14 7.833 -4.433 -16.883 1.00 3.53 H new ATOM 0 HG3 ARG A 14 9.487 -4.080 -17.344 1.00 3.53 H new ATOM 0 HD2 ARG A 14 9.858 -6.073 -16.262 1.00 31.05 H new ATOM 0 HD3 ARG A 14 10.006 -5.001 -14.884 1.00 31.05 H new ATOM 0 HE ARG A 14 7.321 -5.567 -14.867 1.00 71.02 H new ATOM 0 HH11 ARG A 14 10.229 -7.556 -15.083 1.00 12.21 H new ATOM 0 HH12 ARG A 14 9.481 -8.938 -14.275 1.00 12.21 H new ATOM 0 HH21 ARG A 14 6.371 -7.344 -13.828 1.00 43.21 H new ATOM 0 HH22 ARG A 14 7.308 -8.819 -13.568 1.00 43.21 H new ATOM 214 N LYS A 15 8.421 -2.834 -12.715 1.00 53.05 N ATOM 215 CA LYS A 15 8.601 -3.361 -11.367 1.00 32.42 C ATOM 216 C LYS A 15 7.309 -3.253 -10.563 1.00 33.31 C ATOM 217 O LYS A 15 6.949 -4.168 -9.822 1.00 53.12 O ATOM 218 CB LYS A 15 9.724 -2.609 -10.649 1.00 1.14 C ATOM 219 CG LYS A 15 11.080 -2.759 -11.317 1.00 62.52 C ATOM 220 CD LYS A 15 12.046 -1.674 -10.868 1.00 62.43 C ATOM 221 CE LYS A 15 11.796 -0.367 -11.602 1.00 42.23 C ATOM 222 NZ LYS A 15 13.060 0.383 -11.844 1.00 31.31 N1+ ATOM 0 H LYS A 15 9.021 -2.041 -12.941 1.00 53.05 H new ATOM 0 HA LYS A 15 8.871 -4.414 -11.449 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.468 -1.551 -10.600 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.792 -2.969 -9.622 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.496 -3.738 -11.081 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.960 -2.716 -12.400 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.943 -1.515 -9.795 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.070 -2.002 -11.045 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.308 -0.573 -12.554 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.112 0.251 -11.020 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 12.848 1.268 -12.347 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.514 0.602 -10.934 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.703 -0.197 -12.421 1.00 31.31 H new ATOM 236 N CYS A 16 6.614 -2.131 -10.716 1.00 3.31 N ATOM 237 CA CYS A 16 5.362 -1.904 -10.006 1.00 42.35 C ATOM 238 C CYS A 16 4.413 -3.086 -10.184 1.00 44.12 C ATOM 239 O CYS A 16 3.735 -3.498 -9.244 1.00 25.33 O ATOM 240 CB CYS A 16 4.693 -0.620 -10.504 1.00 33.01 C ATOM 241 SG CYS A 16 2.958 -0.434 -9.983 1.00 23.31 S ATOM 0 H CYS A 16 6.897 -1.364 -11.326 1.00 3.31 H new ATOM 0 HA CYS A 16 5.590 -1.799 -8.945 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.263 0.237 -10.144 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.738 -0.598 -11.593 1.00 33.01 H new ATOM 246 N ASP A 17 4.373 -3.627 -11.397 1.00 30.21 N ATOM 247 CA ASP A 17 3.509 -4.763 -11.699 1.00 74.33 C ATOM 248 C ASP A 17 4.079 -6.050 -11.109 1.00 20.44 C ATOM 249 O ASP A 17 3.334 -6.917 -10.651 1.00 54.11 O ATOM 250 CB ASP A 17 3.338 -4.912 -13.211 1.00 61.34 C ATOM 251 CG ASP A 17 3.018 -3.594 -13.891 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.441 -3.408 -15.051 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.345 -2.752 -13.263 1.00 73.12 O1- ATOM 0 H ASP A 17 4.928 -3.298 -12.187 1.00 30.21 H new ATOM 0 HA ASP A 17 2.534 -4.578 -11.248 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.252 -5.325 -13.638 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.540 -5.626 -13.415 1.00 61.34 H new ATOM 258 N ASP A 18 5.402 -6.168 -11.126 1.00 1.53 N ATOM 259 CA ASP A 18 6.071 -7.349 -10.593 1.00 43.23 C ATOM 260 C ASP A 18 5.821 -7.484 -9.094 1.00 73.15 C ATOM 261 O ASP A 18 5.416 -8.544 -8.615 1.00 70.42 O ATOM 262 CB ASP A 18 7.573 -7.277 -10.869 1.00 12.25 C ATOM 263 CG ASP A 18 8.194 -8.648 -11.055 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.328 -8.856 -10.577 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.544 -9.513 -11.680 1.00 1.52 O1- ATOM 0 H ASP A 18 6.032 -5.460 -11.503 1.00 1.53 H new ATOM 0 HA ASP A 18 5.660 -8.227 -11.092 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.747 -6.678 -11.763 1.00 12.25 H new ATOM 0 HB3 ASP A 18 8.067 -6.767 -10.042 1.00 12.25 H new ATOM 270 N CYS A 19 6.068 -6.406 -8.358 1.00 74.32 N ATOM 271 CA CYS A 19 5.872 -6.404 -6.914 1.00 61.35 C ATOM 272 C CYS A 19 4.460 -6.857 -6.556 1.00 64.12 C ATOM 273 O CYS A 19 4.248 -7.527 -5.544 1.00 71.41 O ATOM 274 CB CYS A 19 6.133 -5.008 -6.344 1.00 12.25 C ATOM 275 SG CYS A 19 6.709 -5.005 -4.617 1.00 61.50 S ATOM 0 H CYS A 19 6.405 -5.522 -8.739 1.00 74.32 H new ATOM 0 HA CYS A 19 6.581 -7.106 -6.475 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.876 -4.507 -6.964 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.216 -4.423 -6.411 1.00 12.25 H new ATOM 280 N CYS A 20 3.496 -6.486 -7.392 1.00 43.21 N ATOM 281 CA CYS A 20 2.103 -6.853 -7.165 1.00 13.54 C ATOM 282 C CYS A 20 1.887 -8.343 -7.408 1.00 3.21 C ATOM 283 O CYS A 20 0.988 -8.952 -6.830 1.00 31.20 O ATOM 284 CB CYS A 20 1.184 -6.037 -8.077 1.00 71.44 C ATOM 285 SG CYS A 20 1.158 -4.254 -7.704 1.00 62.14 S ATOM 0 H CYS A 20 3.654 -5.931 -8.233 1.00 43.21 H new ATOM 0 HA CYS A 20 1.860 -6.634 -6.125 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.499 -6.176 -9.111 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.170 -6.429 -7.997 1.00 71.44 H new ATOM 290 N GLY A 21 2.717 -8.924 -8.267 1.00 71.21 N ATOM 291 CA GLY A 21 2.601 -10.338 -8.572 1.00 63.31 C ATOM 292 C GLY A 21 3.326 -10.718 -9.847 1.00 31.25 C ATOM 293 O GLY A 21 4.377 -11.358 -9.806 1.00 4.44 O ATOM 0 H GLY A 21 3.469 -8.441 -8.758 1.00 71.21 H new ATOM 0 HA2 GLY A 21 3.003 -10.919 -7.742 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.547 -10.601 -8.665 1.00 63.31 H new ATOM 297 N GLY A 22 2.764 -10.325 -10.986 1.00 45.41 N ATOM 298 CA GLY A 22 3.376 -10.640 -12.264 1.00 34.14 C ATOM 299 C GLY A 22 3.144 -9.559 -13.300 1.00 73.32 C ATOM 300 O GLY A 22 2.378 -8.621 -13.071 1.00 61.24 O ATOM 0 H GLY A 22 1.895 -9.794 -11.047 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.448 -10.782 -12.125 1.00 34.14 H new ATOM 0 HA3 GLY A 22 2.975 -11.584 -12.633 1.00 34.14 H new ATOM 304 N LYS A 23 3.805 -9.686 -14.445 1.00 3.23 N ATOM 305 CA LYS A 23 3.668 -8.712 -15.522 1.00 20.35 C ATOM 306 C LYS A 23 2.201 -8.505 -15.884 1.00 22.43 C ATOM 307 O LYS A 23 1.519 -9.437 -16.309 1.00 2.32 O ATOM 308 CB LYS A 23 4.449 -9.171 -16.755 1.00 72.33 C ATOM 309 CG LYS A 23 4.537 -8.118 -17.846 1.00 64.12 C ATOM 310 CD LYS A 23 5.714 -7.182 -17.626 1.00 52.32 C ATOM 311 CE LYS A 23 7.030 -7.844 -18.004 1.00 45.02 C ATOM 312 NZ LYS A 23 7.237 -7.863 -19.479 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.442 -10.455 -14.652 1.00 3.23 H new ATOM 0 HA LYS A 23 4.076 -7.763 -15.174 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.457 -9.453 -16.452 1.00 72.33 H new ATOM 0 HB3 LYS A 23 3.977 -10.065 -17.162 1.00 72.33 H new ATOM 0 HG2 LYS A 23 4.635 -8.605 -18.816 1.00 64.12 H new ATOM 0 HG3 LYS A 23 3.612 -7.541 -17.871 1.00 64.12 H new ATOM 0 HD2 LYS A 23 5.577 -6.278 -18.219 1.00 52.32 H new ATOM 0 HD3 LYS A 23 5.746 -6.876 -16.580 1.00 52.32 H new ATOM 0 HE2 LYS A 23 7.854 -7.312 -17.528 1.00 45.02 H new ATOM 0 HE3 LYS A 23 7.046 -8.865 -17.622 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 8.167 -8.276 -19.694 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 6.492 -8.435 -19.927 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 7.196 -6.891 -19.848 1.00 51.44 H new ATOM 326 N GLY A 24 1.722 -7.277 -15.715 1.00 4.40 N ATOM 327 CA GLY A 24 0.338 -6.970 -16.030 1.00 75.05 C ATOM 328 C GLY A 24 -0.526 -6.853 -14.790 1.00 42.01 C ATOM 329 O GLY A 24 -1.598 -6.249 -14.829 1.00 52.53 O ATOM 0 H GLY A 24 2.267 -6.489 -15.366 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.294 -6.035 -16.589 1.00 75.05 H new ATOM 0 HA3 GLY A 24 -0.065 -7.748 -16.678 1.00 75.05 H new ATOM 333 N ARG A 25 -0.061 -7.433 -13.689 1.00 15.22 N ATOM 334 CA ARG A 25 -0.802 -7.393 -12.434 1.00 10.45 C ATOM 335 C ARG A 25 -0.432 -6.153 -11.625 1.00 52.41 C ATOM 336 O ARG A 25 0.724 -5.965 -11.251 1.00 73.24 O ATOM 337 CB ARG A 25 -0.523 -8.653 -11.613 1.00 71.43 C ATOM 338 CG ARG A 25 -0.544 -9.932 -12.433 1.00 22.35 C ATOM 339 CD ARG A 25 -1.040 -11.112 -11.613 1.00 4.34 C ATOM 340 NE ARG A 25 -1.697 -12.118 -12.444 1.00 25.31 N ATOM 341 CZ ARG A 25 -1.048 -12.912 -13.288 1.00 43.12 C ATOM 342 NH1 ARG A 25 0.269 -12.817 -13.413 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -1.715 -13.803 -14.010 1.00 50.14 N ATOM 0 H ARG A 25 0.825 -7.936 -13.640 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.865 -7.349 -12.669 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.451 -8.555 -11.133 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.264 -8.729 -10.817 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.186 -9.797 -13.303 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.458 -10.143 -12.806 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.200 -11.567 -11.088 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -1.737 -10.758 -10.853 1.00 4.34 H new ATOM 0 HE ARG A 25 -2.710 -12.216 -12.372 1.00 25.31 H new ATOM 0 HH11 ARG A 25 0.786 -12.133 -12.860 1.00 62.53 H new ATOM 0 HH12 ARG A 25 0.765 -13.428 -14.062 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -2.728 -13.879 -13.917 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -1.215 -14.412 -14.658 1.00 50.14 H new ATOM 357 N GLY A 26 -1.425 -5.310 -11.357 1.00 12.23 N ATOM 358 CA GLY A 26 -1.184 -4.099 -10.595 1.00 3.25 C ATOM 359 C GLY A 26 -1.293 -2.847 -11.444 1.00 24.32 C ATOM 360 O GLY A 26 -1.623 -2.918 -12.629 1.00 11.13 O ATOM 0 H GLY A 26 -2.392 -5.444 -11.654 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.900 -4.041 -9.775 1.00 3.25 H new ATOM 0 HA3 GLY A 26 -0.191 -4.146 -10.149 1.00 3.25 H new ATOM 364 N LYS A 27 -1.016 -1.698 -10.839 1.00 24.11 N ATOM 365 CA LYS A 27 -1.084 -0.424 -11.546 1.00 32.04 C ATOM 366 C LYS A 27 -0.223 0.628 -10.856 1.00 61.25 C ATOM 367 O LYS A 27 0.044 0.538 -9.657 1.00 41.23 O ATOM 368 CB LYS A 27 -2.534 0.060 -11.626 1.00 32.44 C ATOM 369 CG LYS A 27 -2.855 0.805 -12.911 1.00 22.41 C ATOM 370 CD LYS A 27 -4.264 0.500 -13.394 1.00 55.25 C ATOM 371 CE LYS A 27 -4.298 -0.751 -14.258 1.00 3.41 C ATOM 372 NZ LYS A 27 -5.621 -0.933 -14.918 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.742 -1.622 -9.859 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.701 -0.575 -12.555 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.200 -0.798 -11.537 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.738 0.712 -10.777 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.749 1.877 -12.747 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.137 0.528 -13.683 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.924 0.369 -12.536 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -4.646 1.347 -13.963 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -3.519 -0.689 -15.017 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -4.076 -1.623 -13.643 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -5.604 -1.796 -15.498 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -6.362 -1.017 -14.193 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -5.822 -0.113 -15.525 1.00 54.24 H new ATOM 386 N CYS A 28 0.210 1.627 -11.620 1.00 33.30 N ATOM 387 CA CYS A 28 1.040 2.697 -11.082 1.00 64.20 C ATOM 388 C CYS A 28 0.238 3.987 -10.937 1.00 13.13 C ATOM 389 O CYS A 28 -0.111 4.628 -11.929 1.00 62.20 O ATOM 390 CB CYS A 28 2.250 2.935 -11.987 1.00 65.11 C ATOM 391 SG CYS A 28 3.462 4.117 -11.313 1.00 14.21 S ATOM 0 H CYS A 28 -0.001 1.717 -12.614 1.00 33.30 H new ATOM 0 HA CYS A 28 1.387 2.393 -10.094 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.749 1.983 -12.167 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.901 3.300 -12.953 1.00 65.11 H new ATOM 396 N TYR A 29 -0.050 4.361 -9.696 1.00 12.13 N ATOM 397 CA TYR A 29 -0.813 5.574 -9.420 1.00 54.10 C ATOM 398 C TYR A 29 -0.065 6.477 -8.444 1.00 74.01 C ATOM 399 O TYR A 29 -0.006 6.203 -7.247 1.00 21.41 O ATOM 400 CB TYR A 29 -2.187 5.218 -8.852 1.00 42.54 C ATOM 401 CG TYR A 29 -3.122 4.603 -9.869 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.536 3.282 -9.750 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.590 5.341 -10.948 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.390 2.715 -10.677 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.445 4.784 -11.879 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.842 3.471 -11.740 1.00 13.41 C ATOM 407 OH TYR A 29 -5.692 2.910 -12.666 1.00 30.43 O ATOM 0 H TYR A 29 0.233 3.842 -8.864 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.944 6.113 -10.358 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.059 4.523 -8.022 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.647 6.119 -8.446 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.185 2.688 -8.919 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.280 6.369 -11.061 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.702 1.687 -10.570 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.800 5.374 -12.711 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.917 3.576 -13.349 1.00 30.43 H new ATOM 417 N GLY A 30 0.505 7.559 -8.969 1.00 73.23 N ATOM 418 CA GLY A 30 1.241 8.488 -8.131 1.00 75.55 C ATOM 419 C GLY A 30 2.618 7.972 -7.764 1.00 55.41 C ATOM 420 O GLY A 30 3.171 7.092 -8.423 1.00 44.54 O ATOM 0 H GLY A 30 0.470 7.808 -9.958 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.340 9.441 -8.651 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.673 8.679 -7.220 1.00 75.55 H new ATOM 424 N PRO A 31 3.195 8.527 -6.687 1.00 73.33 N ATOM 425 CA PRO A 31 4.523 8.133 -6.209 1.00 43.14 C ATOM 426 C PRO A 31 4.532 6.730 -5.612 1.00 12.34 C ATOM 427 O PRO A 31 5.594 6.157 -5.368 1.00 71.01 O ATOM 428 CB PRO A 31 4.836 9.174 -5.132 1.00 11.54 C ATOM 429 CG PRO A 31 3.503 9.640 -4.657 1.00 21.14 C ATOM 430 CD PRO A 31 2.593 9.581 -5.853 1.00 72.01 C ATOM 0 HA PRO A 31 5.254 8.103 -7.017 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.417 8.739 -4.318 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.422 9.999 -5.537 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.132 9.005 -3.852 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.562 10.654 -4.261 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.570 9.333 -5.568 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.555 10.536 -6.377 1.00 72.01 H new ATOM 438 N GLN A 32 3.343 6.183 -5.381 1.00 24.42 N ATOM 439 CA GLN A 32 3.217 4.846 -4.813 1.00 72.22 C ATOM 440 C GLN A 32 2.519 3.904 -5.788 1.00 34.31 C ATOM 441 O GLN A 32 1.551 4.280 -6.448 1.00 54.23 O ATOM 442 CB GLN A 32 2.440 4.901 -3.496 1.00 24.33 C ATOM 443 CG GLN A 32 3.150 5.683 -2.403 1.00 54.33 C ATOM 444 CD GLN A 32 2.326 5.795 -1.136 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.098 5.877 -1.185 1.00 63.11 O ATOM 446 NE2 GLN A 32 2.998 5.797 0.010 1.00 54.22 N ATOM 0 H GLN A 32 2.455 6.644 -5.578 1.00 24.42 H new ATOM 0 HA GLN A 32 4.220 4.464 -4.621 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.464 5.351 -3.678 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.262 3.884 -3.146 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.099 5.199 -2.173 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.383 6.683 -2.770 1.00 54.33 H new ATOM 0 HE21 GLN A 32 4.016 5.727 0.005 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.496 5.868 0.895 1.00 54.22 H new ATOM 455 N CYS A 33 3.019 2.675 -5.876 1.00 31.22 N ATOM 456 CA CYS A 33 2.446 1.678 -6.771 1.00 4.23 C ATOM 457 C CYS A 33 1.235 1.004 -6.132 1.00 42.43 C ATOM 458 O CYS A 33 1.351 0.345 -5.098 1.00 3.41 O ATOM 459 CB CYS A 33 3.496 0.626 -7.135 1.00 45.11 C ATOM 460 SG CYS A 33 2.827 -0.813 -8.032 1.00 44.02 S ATOM 0 H CYS A 33 3.821 2.347 -5.337 1.00 31.22 H new ATOM 0 HA CYS A 33 2.120 2.186 -7.679 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.268 1.095 -7.746 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.979 0.279 -6.222 1.00 45.11 H new ATOM 465 N LEU A 34 0.074 1.174 -6.755 1.00 13.22 N ATOM 466 CA LEU A 34 -1.160 0.584 -6.248 1.00 63.23 C ATOM 467 C LEU A 34 -1.577 -0.615 -7.094 1.00 51.42 C ATOM 468 O LEU A 34 -1.894 -0.474 -8.276 1.00 24.01 O ATOM 469 CB LEU A 34 -2.279 1.626 -6.232 1.00 32.10 C ATOM 470 CG LEU A 34 -1.903 3.007 -5.692 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.102 3.940 -5.734 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.360 2.896 -4.275 1.00 70.22 C ATOM 0 H LEU A 34 -0.039 1.716 -7.612 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.978 0.241 -5.229 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.652 1.745 -7.249 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.103 1.236 -5.634 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.121 3.424 -6.327 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.816 4.918 -5.346 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.446 4.044 -6.763 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.905 3.528 -5.123 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.098 3.888 -3.907 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.120 2.458 -3.628 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.473 2.262 -4.274 1.00 70.22 H new ATOM 484 N CYS A 35 -1.578 -1.794 -6.482 1.00 55.40 N ATOM 485 CA CYS A 35 -1.959 -3.017 -7.178 1.00 1.13 C ATOM 486 C CYS A 35 -3.465 -3.063 -7.414 1.00 11.13 C ATOM 487 O CYS A 35 -4.242 -3.313 -6.491 1.00 45.25 O ATOM 488 CB CYS A 35 -1.520 -4.243 -6.374 1.00 3.52 C ATOM 489 SG CYS A 35 0.234 -4.221 -5.881 1.00 24.35 S ATOM 0 H CYS A 35 -1.319 -1.929 -5.505 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.458 -3.026 -8.146 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.137 -4.317 -5.478 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.709 -5.139 -6.966 1.00 3.52 H new ATOM 494 N ARG A 36 -3.872 -2.820 -8.655 1.00 44.14 N ATOM 495 CA ARG A 36 -5.285 -2.832 -9.013 1.00 13.02 C ATOM 496 C ARG A 36 -5.950 -4.127 -8.556 1.00 4.24 C ATOM 497 O ARG A 36 -7.052 -4.458 -8.995 1.00 54.12 O ATOM 498 CB ARG A 36 -5.452 -2.666 -10.525 1.00 3.14 C ATOM 499 CG ARG A 36 -4.888 -3.825 -11.331 1.00 65.30 C ATOM 500 CD ARG A 36 -5.444 -3.842 -12.746 1.00 44.00 C ATOM 501 NE ARG A 36 -6.722 -4.546 -12.823 1.00 13.52 N ATOM 502 CZ ARG A 36 -6.830 -5.869 -12.855 1.00 42.43 C ATOM 503 NH1 ARG A 36 -5.743 -6.628 -12.816 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -8.028 -6.436 -12.926 1.00 4.52 N ATOM 0 H ARG A 36 -3.243 -2.612 -9.430 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.769 -1.997 -8.507 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.512 -2.556 -10.755 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -4.961 -1.744 -10.837 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -3.801 -3.750 -11.367 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -5.126 -4.765 -10.834 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -5.572 -2.818 -13.098 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -4.726 -4.320 -13.412 1.00 44.00 H new ATOM 0 HE ARG A 36 -7.577 -3.991 -12.854 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -4.821 -6.196 -12.761 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -5.829 -7.644 -12.841 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -8.866 -5.855 -12.956 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -8.111 -7.452 -12.951 1.00 4.52 H new