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 -143:sc= -1.57 (180deg=-1.97) USER MOD Set 1.2: A 12 MET CE :methyl -133:sc= -2.88 (180deg=-2.72!) USER MOD Single : A 1 MET CE :methyl 172:sc= -0.543 (180deg=-0.551) USER MOD Single : A 1 MET N :NH3+ 161:sc= -0.18 (180deg=-0.656) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 68:sc= 0.114 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -1.1 K(o=-1.1,f=-3.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.965 USER MOD Single : A 32 GLN : amide:sc= -0.507 K(o=-0.51,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.257 -0.119 -0.193 1.00 61.14 N ATOM 2 CA MET A 1 2.184 0.081 -1.300 1.00 54.30 C ATOM 3 C MET A 1 3.290 -0.969 -1.282 1.00 10.41 C ATOM 4 O MET A 1 4.093 -1.022 -0.350 1.00 3.43 O ATOM 5 CB MET A 1 2.794 1.483 -1.236 1.00 20.22 C ATOM 6 CG MET A 1 3.451 1.798 0.098 1.00 1.40 C ATOM 7 SD MET A 1 3.902 3.537 0.256 1.00 51.55 S ATOM 8 CE MET A 1 5.524 3.537 -0.504 1.00 35.22 C ATOM 0 H1 MET A 1 0.720 0.756 -0.027 1.00 61.14 H new ATOM 0 H2 MET A 1 0.599 -0.890 -0.426 1.00 61.14 H new ATOM 0 H3 MET A 1 1.790 -0.366 0.665 1.00 61.14 H new ATOM 0 HA MET A 1 1.626 -0.023 -2.230 1.00 54.30 H new ATOM 0 HB2 MET A 1 3.534 1.585 -2.030 1.00 20.22 H new ATOM 0 HB3 MET A 1 2.014 2.219 -1.431 1.00 20.22 H new ATOM 0 HG2 MET A 1 2.771 1.528 0.906 1.00 1.40 H new ATOM 0 HG3 MET A 1 4.344 1.183 0.213 1.00 1.40 H new ATOM 0 HE1 MET A 1 5.875 4.563 -0.612 1.00 35.22 H new ATOM 0 HE2 MET A 1 6.220 2.979 0.123 1.00 35.22 H new ATOM 0 HE3 MET A 1 5.465 3.069 -1.487 1.00 35.22 H new ATOM 18 N CYS A 2 3.325 -1.804 -2.314 1.00 65.22 N ATOM 19 CA CYS A 2 4.333 -2.853 -2.416 1.00 20.05 C ATOM 20 C CYS A 2 5.706 -2.262 -2.717 1.00 4.54 C ATOM 21 O CYS A 2 6.725 -2.759 -2.237 1.00 4.35 O ATOM 22 CB CYS A 2 3.947 -3.855 -3.506 1.00 63.23 C ATOM 23 SG CYS A 2 4.928 -5.390 -3.486 1.00 13.21 S ATOM 0 H CYS A 2 2.667 -1.775 -3.093 1.00 65.22 H new ATOM 0 HA CYS A 2 4.382 -3.369 -1.457 1.00 20.05 H new ATOM 0 HB2 CYS A 2 2.893 -4.109 -3.395 1.00 63.23 H new ATOM 0 HB3 CYS A 2 4.059 -3.378 -4.480 1.00 63.23 H new ATOM 28 N MET A 3 5.725 -1.197 -3.512 1.00 45.01 N ATOM 29 CA MET A 3 6.974 -0.537 -3.874 1.00 52.23 C ATOM 30 C MET A 3 6.711 0.868 -4.408 1.00 23.10 C ATOM 31 O MET A 3 5.634 1.172 -4.920 1.00 20.11 O ATOM 32 CB MET A 3 7.725 -1.360 -4.923 1.00 74.12 C ATOM 33 CG MET A 3 7.180 -1.194 -6.332 1.00 63.41 C ATOM 34 SD MET A 3 8.100 -2.152 -7.551 1.00 2.44 S ATOM 35 CE MET A 3 9.763 -1.546 -7.273 1.00 45.55 C ATOM 0 H MET A 3 4.891 -0.773 -3.917 1.00 45.01 H new ATOM 0 HA MET A 3 7.587 -0.458 -2.977 1.00 52.23 H new ATOM 0 HB2 MET A 3 8.776 -1.073 -4.913 1.00 74.12 H new ATOM 0 HB3 MET A 3 7.680 -2.413 -4.647 1.00 74.12 H new ATOM 0 HG2 MET A 3 6.134 -1.499 -6.351 1.00 63.41 H new ATOM 0 HG3 MET A 3 7.210 -0.140 -6.607 1.00 63.41 H new ATOM 0 HE1 MET A 3 10.288 -1.475 -8.225 1.00 45.55 H new ATOM 0 HE2 MET A 3 9.718 -0.561 -6.809 1.00 45.55 H new ATOM 0 HE3 MET A 3 10.295 -2.233 -6.615 1.00 45.55 H new ATOM 45 N PRO A 4 7.717 1.746 -4.285 1.00 22.41 N ATOM 46 CA PRO A 4 7.618 3.134 -4.748 1.00 23.31 C ATOM 47 C PRO A 4 7.585 3.236 -6.270 1.00 1.05 C ATOM 48 O PRO A 4 8.443 2.682 -6.958 1.00 42.21 O ATOM 49 CB PRO A 4 8.889 3.784 -4.197 1.00 25.11 C ATOM 50 CG PRO A 4 9.854 2.659 -4.042 1.00 51.45 C ATOM 51 CD PRO A 4 9.029 1.454 -3.684 1.00 11.41 C ATOM 0 HA PRO A 4 6.698 3.611 -4.410 1.00 23.31 H new ATOM 0 HB2 PRO A 4 9.273 4.543 -4.878 1.00 25.11 H new ATOM 0 HB3 PRO A 4 8.700 4.277 -3.244 1.00 25.11 H new ATOM 0 HG2 PRO A 4 10.410 2.492 -4.964 1.00 51.45 H new ATOM 0 HG3 PRO A 4 10.586 2.877 -3.264 1.00 51.45 H new ATOM 0 HD2 PRO A 4 9.460 0.538 -4.087 1.00 11.41 H new ATOM 0 HD3 PRO A 4 8.956 1.324 -2.604 1.00 11.41 H new ATOM 59 N CYS A 5 6.591 3.946 -6.789 1.00 4.23 N ATOM 60 CA CYS A 5 6.445 4.121 -8.229 1.00 74.20 C ATOM 61 C CYS A 5 6.904 5.512 -8.657 1.00 64.10 C ATOM 62 O CYS A 5 7.160 6.378 -7.821 1.00 15.51 O ATOM 63 CB CYS A 5 4.989 3.902 -8.646 1.00 42.42 C ATOM 64 SG CYS A 5 4.794 3.049 -10.245 1.00 30.21 S ATOM 0 H CYS A 5 5.873 4.411 -6.233 1.00 4.23 H new ATOM 0 HA CYS A 5 7.073 3.381 -8.725 1.00 74.20 H new ATOM 0 HB2 CYS A 5 4.484 3.323 -7.873 1.00 42.42 H new ATOM 0 HB3 CYS A 5 4.488 4.869 -8.698 1.00 42.42 H new ATOM 69 N PHE A 6 7.006 5.719 -9.966 1.00 61.31 N ATOM 70 CA PHE A 6 7.434 7.004 -10.506 1.00 11.13 C ATOM 71 C PHE A 6 6.719 7.308 -11.819 1.00 22.31 C ATOM 72 O PHE A 6 6.810 6.545 -12.782 1.00 51.14 O ATOM 73 CB PHE A 6 8.949 7.009 -10.725 1.00 13.01 C ATOM 74 CG PHE A 6 9.738 7.068 -9.449 1.00 63.40 C ATOM 75 CD1 PHE A 6 10.222 8.276 -8.973 1.00 51.33 C ATOM 76 CD2 PHE A 6 9.997 5.914 -8.725 1.00 31.31 C ATOM 77 CE1 PHE A 6 10.950 8.331 -7.799 1.00 4.43 C ATOM 78 CE2 PHE A 6 10.724 5.964 -7.550 1.00 22.35 C ATOM 79 CZ PHE A 6 11.200 7.174 -7.086 1.00 34.35 C ATOM 0 H PHE A 6 6.798 5.013 -10.672 1.00 61.31 H new ATOM 0 HA PHE A 6 7.175 7.778 -9.784 1.00 11.13 H new ATOM 0 HB2 PHE A 6 9.231 6.112 -11.276 1.00 13.01 H new ATOM 0 HB3 PHE A 6 9.215 7.863 -11.348 1.00 13.01 H new ATOM 0 HD1 PHE A 6 10.029 9.184 -9.525 1.00 51.33 H new ATOM 0 HD2 PHE A 6 9.626 4.965 -9.083 1.00 31.31 H new ATOM 0 HE1 PHE A 6 11.323 9.278 -7.439 1.00 4.43 H new ATOM 0 HE2 PHE A 6 10.919 5.058 -6.996 1.00 22.35 H new ATOM 0 HZ PHE A 6 11.767 7.216 -6.168 1.00 34.35 H new ATOM 89 N THR A 7 6.005 8.429 -11.851 1.00 52.30 N ATOM 90 CA THR A 7 5.271 8.834 -13.043 1.00 12.52 C ATOM 91 C THR A 7 6.223 9.223 -14.168 1.00 73.14 C ATOM 92 O THR A 7 5.955 8.962 -15.342 1.00 53.32 O ATOM 93 CB THR A 7 4.330 10.018 -12.749 1.00 60.31 C ATOM 94 OG1 THR A 7 3.597 10.366 -13.929 1.00 62.32 O ATOM 95 CG2 THR A 7 5.117 11.226 -12.260 1.00 21.32 C ATOM 0 H THR A 7 5.920 9.073 -11.064 1.00 52.30 H new ATOM 0 HA THR A 7 4.676 7.976 -13.355 1.00 12.52 H new ATOM 0 HB THR A 7 3.635 9.715 -11.966 1.00 60.31 H new ATOM 0 HG1 THR A 7 3.000 11.118 -13.733 1.00 62.32 H new ATOM 0 HG21 THR A 7 4.432 12.050 -12.059 1.00 21.32 H new ATOM 0 HG22 THR A 7 5.651 10.967 -11.346 1.00 21.32 H new ATOM 0 HG23 THR A 7 5.833 11.528 -13.025 1.00 21.32 H new ATOM 103 N THR A 8 7.337 9.851 -13.804 1.00 1.00 N ATOM 104 CA THR A 8 8.329 10.277 -14.783 1.00 60.33 C ATOM 105 C THR A 8 9.090 9.082 -15.350 1.00 53.42 C ATOM 106 O THR A 8 9.657 9.158 -16.441 1.00 64.45 O ATOM 107 CB THR A 8 9.336 11.266 -14.169 1.00 54.50 C ATOM 108 OG1 THR A 8 9.987 10.668 -13.041 1.00 44.03 O ATOM 109 CG2 THR A 8 8.639 12.549 -13.737 1.00 4.11 C ATOM 0 H THR A 8 7.575 10.076 -12.838 1.00 1.00 H new ATOM 0 HA THR A 8 7.786 10.775 -15.587 1.00 60.33 H new ATOM 0 HB THR A 8 10.079 11.511 -14.928 1.00 54.50 H new ATOM 0 HG1 THR A 8 10.561 9.935 -13.346 1.00 44.03 H new ATOM 0 HG21 THR A 8 9.370 13.233 -13.306 1.00 4.11 H new ATOM 0 HG22 THR A 8 8.170 13.017 -14.602 1.00 4.11 H new ATOM 0 HG23 THR A 8 7.877 12.316 -12.993 1.00 4.11 H new ATOM 117 N ASP A 9 9.096 7.983 -14.605 1.00 21.34 N ATOM 118 CA ASP A 9 9.786 6.773 -15.035 1.00 12.04 C ATOM 119 C ASP A 9 8.854 5.874 -15.842 1.00 61.42 C ATOM 120 O ASP A 9 7.718 5.619 -15.441 1.00 12.44 O ATOM 121 CB ASP A 9 10.327 6.011 -13.825 1.00 52.22 C ATOM 122 CG ASP A 9 11.290 6.843 -13.000 1.00 4.24 C ATOM 123 OD1 ASP A 9 11.761 6.343 -11.957 1.00 2.11 O ATOM 124 OD2 ASP A 9 11.570 7.993 -13.396 1.00 44.10 O1- ATOM 0 H ASP A 9 8.631 7.905 -13.701 1.00 21.34 H new ATOM 0 HA ASP A 9 10.620 7.067 -15.672 1.00 12.04 H new ATOM 0 HB2 ASP A 9 9.494 5.695 -13.197 1.00 52.22 H new ATOM 0 HB3 ASP A 9 10.832 5.107 -14.165 1.00 52.22 H new ATOM 129 N HIS A 10 9.342 5.397 -16.984 1.00 43.01 N ATOM 130 CA HIS A 10 8.552 4.526 -17.847 1.00 62.24 C ATOM 131 C HIS A 10 8.837 3.058 -17.547 1.00 53.43 C ATOM 132 O HIS A 10 7.942 2.217 -17.617 1.00 31.54 O ATOM 133 CB HIS A 10 8.851 4.826 -19.317 1.00 31.21 C ATOM 134 CG HIS A 10 7.755 4.408 -20.248 1.00 13.22 C ATOM 135 ND1 HIS A 10 6.730 5.247 -20.627 1.00 61.15 N ATOM 136 CD2 HIS A 10 7.529 3.231 -20.878 1.00 41.34 C ATOM 137 CE1 HIS A 10 5.918 4.605 -21.449 1.00 72.53 C ATOM 138 NE2 HIS A 10 6.382 3.379 -21.618 1.00 64.11 N ATOM 0 H HIS A 10 10.279 5.599 -17.332 1.00 43.01 H new ATOM 0 HA HIS A 10 7.497 4.719 -17.650 1.00 62.24 H new ATOM 0 HB2 HIS A 10 9.027 5.896 -19.433 1.00 31.21 H new ATOM 0 HB3 HIS A 10 9.773 4.319 -19.603 1.00 31.21 H new ATOM 0 HD2 HIS A 10 8.138 2.341 -20.811 1.00 41.34 H new ATOM 0 HE1 HIS A 10 5.028 5.013 -21.905 1.00 72.53 H new ATOM 0 HE2 HIS A 10 5.957 2.660 -22.203 1.00 64.11 H new ATOM 146 N GLN A 11 10.088 2.760 -17.212 1.00 53.33 N ATOM 147 CA GLN A 11 10.490 1.392 -16.902 1.00 74.14 C ATOM 148 C GLN A 11 10.128 1.031 -15.465 1.00 32.21 C ATOM 149 O GLN A 11 10.125 -0.141 -15.092 1.00 21.34 O ATOM 150 CB GLN A 11 11.994 1.219 -17.120 1.00 43.54 C ATOM 151 CG GLN A 11 12.844 2.146 -16.266 1.00 43.54 C ATOM 152 CD GLN A 11 13.199 3.435 -16.981 1.00 64.12 C ATOM 153 OE1 GLN A 11 13.198 3.497 -18.211 1.00 53.20 O ATOM 154 NE2 GLN A 11 13.506 4.473 -16.213 1.00 34.11 N ATOM 0 H GLN A 11 10.840 3.446 -17.148 1.00 53.33 H new ATOM 0 HA GLN A 11 9.953 0.721 -17.572 1.00 74.14 H new ATOM 0 HB2 GLN A 11 12.268 0.186 -16.903 1.00 43.54 H new ATOM 0 HB3 GLN A 11 12.223 1.395 -18.171 1.00 43.54 H new ATOM 0 HG2 GLN A 11 12.308 2.381 -15.347 1.00 43.54 H new ATOM 0 HG3 GLN A 11 13.760 1.630 -15.978 1.00 43.54 H new ATOM 0 HE21 GLN A 11 13.494 4.377 -15.198 1.00 34.11 H new ATOM 0 HE22 GLN A 11 13.754 5.366 -16.638 1.00 34.11 H new ATOM 163 N MET A 12 9.823 2.046 -14.663 1.00 45.43 N ATOM 164 CA MET A 12 9.459 1.835 -13.268 1.00 41.10 C ATOM 165 C MET A 12 8.177 1.015 -13.159 1.00 14.12 C ATOM 166 O MET A 12 8.061 0.137 -12.305 1.00 20.41 O ATOM 167 CB MET A 12 9.281 3.178 -12.556 1.00 13.42 C ATOM 168 CG MET A 12 8.878 3.042 -11.096 1.00 3.42 C ATOM 169 SD MET A 12 10.213 2.408 -10.064 1.00 34.23 S ATOM 170 CE MET A 12 9.372 1.088 -9.194 1.00 44.15 C ATOM 0 H MET A 12 9.821 3.023 -14.956 1.00 45.43 H new ATOM 0 HA MET A 12 10.266 1.281 -12.788 1.00 41.10 H new ATOM 0 HB2 MET A 12 10.214 3.739 -12.616 1.00 13.42 H new ATOM 0 HB3 MET A 12 8.524 3.761 -13.081 1.00 13.42 H new ATOM 0 HG2 MET A 12 8.562 4.014 -10.718 1.00 3.42 H new ATOM 0 HG3 MET A 12 8.018 2.376 -11.021 1.00 3.42 H new ATOM 0 HE1 MET A 12 9.601 1.150 -8.130 1.00 44.15 H new ATOM 0 HE2 MET A 12 8.296 1.184 -9.340 1.00 44.15 H new ATOM 0 HE3 MET A 12 9.706 0.126 -9.582 1.00 44.15 H new ATOM 180 N ALA A 13 7.217 1.307 -14.030 1.00 20.32 N ATOM 181 CA ALA A 13 5.944 0.596 -14.033 1.00 61.02 C ATOM 182 C ALA A 13 6.159 -0.913 -14.085 1.00 65.44 C ATOM 183 O ALA A 13 5.405 -1.679 -13.486 1.00 61.00 O ATOM 184 CB ALA A 13 5.088 1.050 -15.205 1.00 41.50 C ATOM 0 H ALA A 13 7.297 2.032 -14.743 1.00 20.32 H new ATOM 0 HA ALA A 13 5.423 0.831 -13.105 1.00 61.02 H new ATOM 0 HB1 ALA A 13 4.141 0.511 -15.194 1.00 41.50 H new ATOM 0 HB2 ALA A 13 4.897 2.120 -15.123 1.00 41.50 H new ATOM 0 HB3 ALA A 13 5.612 0.845 -16.139 1.00 41.50 H new ATOM 190 N ARG A 14 7.194 -1.333 -14.807 1.00 61.42 N ATOM 191 CA ARG A 14 7.507 -2.751 -14.939 1.00 4.12 C ATOM 192 C ARG A 14 7.594 -3.419 -13.570 1.00 73.12 C ATOM 193 O ARG A 14 6.934 -4.428 -13.315 1.00 51.32 O ATOM 194 CB ARG A 14 8.824 -2.936 -15.693 1.00 70.30 C ATOM 195 CG ARG A 14 8.930 -4.269 -16.417 1.00 3.53 C ATOM 196 CD ARG A 14 9.769 -4.152 -17.679 1.00 31.05 C ATOM 197 NE ARG A 14 11.190 -4.368 -17.415 1.00 71.02 N ATOM 198 CZ ARG A 14 11.703 -5.542 -17.068 1.00 73.14 C ATOM 199 NH1 ARG A 14 10.916 -6.602 -16.945 1.00 12.21 N1+ ATOM 200 NH2 ARG A 14 13.005 -5.659 -16.843 1.00 43.21 N ATOM 0 H ARG A 14 7.829 -0.712 -15.309 1.00 61.42 H new ATOM 0 HA ARG A 14 6.703 -3.223 -15.504 1.00 4.12 H new ATOM 0 HB2 ARG A 14 8.935 -2.129 -16.417 1.00 70.30 H new ATOM 0 HB3 ARG A 14 9.651 -2.848 -14.989 1.00 70.30 H new ATOM 0 HG2 ARG A 14 9.372 -5.011 -15.752 1.00 3.53 H new ATOM 0 HG3 ARG A 14 7.932 -4.625 -16.674 1.00 3.53 H new ATOM 0 HD2 ARG A 14 9.422 -4.879 -18.413 1.00 31.05 H new ATOM 0 HD3 ARG A 14 9.628 -3.164 -18.118 1.00 31.05 H new ATOM 0 HE ARG A 14 11.823 -3.573 -17.502 1.00 71.02 H new ATOM 0 HH11 ARG A 14 9.914 -6.516 -17.117 1.00 12.21 H new ATOM 0 HH12 ARG A 14 11.312 -7.503 -16.678 1.00 12.21 H new ATOM 0 HH21 ARG A 14 13.614 -4.846 -16.937 1.00 43.21 H new ATOM 0 HH22 ARG A 14 13.397 -6.562 -16.576 1.00 43.21 H new ATOM 214 N LYS A 15 8.413 -2.850 -12.691 1.00 53.05 N ATOM 215 CA LYS A 15 8.587 -3.388 -11.347 1.00 32.42 C ATOM 216 C LYS A 15 7.301 -3.259 -10.539 1.00 33.31 C ATOM 217 O LYS A 15 6.926 -4.170 -9.799 1.00 53.12 O ATOM 218 CB LYS A 15 9.728 -2.664 -10.629 1.00 1.14 C ATOM 219 CG LYS A 15 11.086 -2.876 -11.276 1.00 62.52 C ATOM 220 CD LYS A 15 12.039 -1.736 -10.959 1.00 62.43 C ATOM 221 CE LYS A 15 11.847 -0.566 -11.911 1.00 42.23 C ATOM 222 NZ LYS A 15 13.147 0.025 -12.332 1.00 31.31 N1+ ATOM 0 H LYS A 15 8.967 -2.016 -12.886 1.00 53.05 H new ATOM 0 HA LYS A 15 8.835 -4.446 -11.436 1.00 32.42 H new ATOM 0 HB2 LYS A 15 9.510 -1.596 -10.603 1.00 1.14 H new ATOM 0 HB3 LYS A 15 9.770 -3.006 -9.595 1.00 1.14 H new ATOM 0 HG2 LYS A 15 11.513 -3.816 -10.927 1.00 62.52 H new ATOM 0 HG3 LYS A 15 10.966 -2.961 -12.356 1.00 62.52 H new ATOM 0 HD2 LYS A 15 11.879 -1.402 -9.934 1.00 62.43 H new ATOM 0 HD3 LYS A 15 13.067 -2.092 -11.022 1.00 62.43 H new ATOM 0 HE2 LYS A 15 11.298 -0.900 -12.791 1.00 42.23 H new ATOM 0 HE3 LYS A 15 11.239 0.199 -11.428 1.00 42.23 H new ATOM 0 HZ1 LYS A 15 12.973 0.819 -12.980 1.00 31.31 H new ATOM 0 HZ2 LYS A 15 13.660 0.367 -11.495 1.00 31.31 H new ATOM 0 HZ3 LYS A 15 13.717 -0.698 -12.816 1.00 31.31 H new ATOM 236 N CYS A 16 6.626 -2.124 -10.685 1.00 3.31 N ATOM 237 CA CYS A 16 5.381 -1.875 -9.969 1.00 42.35 C ATOM 238 C CYS A 16 4.412 -3.041 -10.145 1.00 44.12 C ATOM 239 O CYS A 16 3.754 -3.463 -9.193 1.00 25.33 O ATOM 240 CB CYS A 16 4.733 -0.581 -10.464 1.00 33.01 C ATOM 241 SG CYS A 16 2.993 -0.382 -9.964 1.00 23.31 S ATOM 0 H CYS A 16 6.921 -1.361 -11.294 1.00 3.31 H new ATOM 0 HA CYS A 16 5.614 -1.774 -8.909 1.00 42.35 H new ATOM 0 HB2 CYS A 16 5.307 0.267 -10.089 1.00 33.01 H new ATOM 0 HB3 CYS A 16 4.793 -0.550 -11.552 1.00 33.01 H new ATOM 246 N ASP A 17 4.328 -3.555 -11.366 1.00 30.21 N ATOM 247 CA ASP A 17 3.441 -4.672 -11.666 1.00 74.33 C ATOM 248 C ASP A 17 3.991 -5.974 -11.091 1.00 20.44 C ATOM 249 O ASP A 17 3.235 -6.828 -10.628 1.00 54.11 O ATOM 250 CB ASP A 17 3.251 -4.809 -13.178 1.00 61.34 C ATOM 251 CG ASP A 17 2.895 -3.491 -13.837 1.00 41.41 C ATOM 252 OD1 ASP A 17 3.140 -3.351 -15.054 1.00 23.12 O ATOM 253 OD2 ASP A 17 2.371 -2.600 -13.137 1.00 73.12 O1- ATOM 0 H ASP A 17 4.864 -3.216 -12.165 1.00 30.21 H new ATOM 0 HA ASP A 17 2.475 -4.470 -11.202 1.00 74.33 H new ATOM 0 HB2 ASP A 17 4.167 -5.199 -13.623 1.00 61.34 H new ATOM 0 HB3 ASP A 17 2.464 -5.537 -13.378 1.00 61.34 H new ATOM 258 N ASP A 18 5.311 -6.119 -11.126 1.00 1.53 N ATOM 259 CA ASP A 18 5.964 -7.316 -10.608 1.00 43.23 C ATOM 260 C ASP A 18 5.711 -7.467 -9.112 1.00 73.15 C ATOM 261 O ASP A 18 5.298 -8.529 -8.645 1.00 70.42 O ATOM 262 CB ASP A 18 7.468 -7.261 -10.882 1.00 12.25 C ATOM 263 CG ASP A 18 8.137 -8.609 -10.701 1.00 72.42 C ATOM 264 OD1 ASP A 18 9.189 -8.663 -10.031 1.00 72.02 O ATOM 265 OD2 ASP A 18 7.610 -9.610 -11.231 1.00 1.52 O1- ATOM 0 H ASP A 18 5.950 -5.422 -11.508 1.00 1.53 H new ATOM 0 HA ASP A 18 5.542 -8.182 -11.119 1.00 43.23 H new ATOM 0 HB2 ASP A 18 7.637 -6.908 -11.899 1.00 12.25 H new ATOM 0 HB3 ASP A 18 7.930 -6.536 -10.212 1.00 12.25 H new ATOM 270 N CYS A 19 5.965 -6.399 -8.362 1.00 74.32 N ATOM 271 CA CYS A 19 5.767 -6.413 -6.918 1.00 61.35 C ATOM 272 C CYS A 19 4.351 -6.860 -6.567 1.00 64.12 C ATOM 273 O CYS A 19 4.133 -7.540 -5.564 1.00 71.41 O ATOM 274 CB CYS A 19 6.036 -5.025 -6.332 1.00 12.25 C ATOM 275 SG CYS A 19 6.568 -5.044 -4.591 1.00 61.50 S ATOM 0 H CYS A 19 6.309 -5.513 -8.731 1.00 74.32 H new ATOM 0 HA CYS A 19 6.471 -7.125 -6.487 1.00 61.35 H new ATOM 0 HB2 CYS A 19 6.803 -4.532 -6.930 1.00 12.25 H new ATOM 0 HB3 CYS A 19 5.130 -4.424 -6.418 1.00 12.25 H new ATOM 280 N CYS A 20 3.390 -6.472 -7.400 1.00 43.21 N ATOM 281 CA CYS A 20 1.995 -6.831 -7.180 1.00 13.54 C ATOM 282 C CYS A 20 1.773 -8.323 -7.417 1.00 3.21 C ATOM 283 O CYS A 20 0.870 -8.926 -6.840 1.00 31.20 O ATOM 284 CB CYS A 20 1.085 -6.016 -8.099 1.00 71.44 C ATOM 285 SG CYS A 20 1.109 -4.224 -7.771 1.00 62.14 S ATOM 0 H CYS A 20 3.553 -5.908 -8.234 1.00 43.21 H new ATOM 0 HA CYS A 20 1.747 -6.605 -6.143 1.00 13.54 H new ATOM 0 HB2 CYS A 20 1.382 -6.189 -9.133 1.00 71.44 H new ATOM 0 HB3 CYS A 20 0.063 -6.380 -7.996 1.00 71.44 H new ATOM 290 N GLY A 21 2.604 -8.910 -8.272 1.00 71.21 N ATOM 291 CA GLY A 21 2.482 -10.324 -8.572 1.00 63.31 C ATOM 292 C GLY A 21 3.259 -10.724 -9.811 1.00 31.25 C ATOM 293 O GLY A 21 4.288 -11.392 -9.720 1.00 4.44 O ATOM 0 H GLY A 21 3.360 -8.431 -8.762 1.00 71.21 H new ATOM 0 HA2 GLY A 21 2.838 -10.905 -7.721 1.00 63.31 H new ATOM 0 HA3 GLY A 21 1.430 -10.573 -8.711 1.00 63.31 H new ATOM 297 N GLY A 22 2.764 -10.315 -10.976 1.00 45.41 N ATOM 298 CA GLY A 22 3.429 -10.645 -12.222 1.00 34.14 C ATOM 299 C GLY A 22 3.202 -9.598 -13.295 1.00 73.32 C ATOM 300 O GLY A 22 2.406 -8.676 -13.116 1.00 61.24 O ATOM 0 H GLY A 22 1.914 -9.761 -11.078 1.00 45.41 H new ATOM 0 HA2 GLY A 22 4.499 -10.751 -12.042 1.00 34.14 H new ATOM 0 HA3 GLY A 22 3.069 -11.610 -12.578 1.00 34.14 H new ATOM 304 N LYS A 23 3.904 -9.739 -14.414 1.00 3.23 N ATOM 305 CA LYS A 23 3.777 -8.799 -15.521 1.00 20.35 C ATOM 306 C LYS A 23 2.314 -8.613 -15.913 1.00 22.43 C ATOM 307 O LYS A 23 1.644 -9.565 -16.312 1.00 2.32 O ATOM 308 CB LYS A 23 4.581 -9.288 -16.729 1.00 72.33 C ATOM 309 CG LYS A 23 4.456 -8.391 -17.947 1.00 64.12 C ATOM 310 CD LYS A 23 5.559 -8.663 -18.956 1.00 52.32 C ATOM 311 CE LYS A 23 5.466 -7.725 -20.150 1.00 45.02 C ATOM 312 NZ LYS A 23 6.660 -7.831 -21.032 1.00 51.44 N1+ ATOM 0 H LYS A 23 4.567 -10.496 -14.578 1.00 3.23 H new ATOM 0 HA LYS A 23 4.173 -7.837 -15.194 1.00 20.35 H new ATOM 0 HB2 LYS A 23 5.632 -9.362 -16.449 1.00 72.33 H new ATOM 0 HB3 LYS A 23 4.250 -10.292 -16.993 1.00 72.33 H new ATOM 0 HG2 LYS A 23 3.485 -8.548 -18.417 1.00 64.12 H new ATOM 0 HG3 LYS A 23 4.495 -7.347 -17.637 1.00 64.12 H new ATOM 0 HD2 LYS A 23 6.530 -8.546 -18.475 1.00 52.32 H new ATOM 0 HD3 LYS A 23 5.494 -9.696 -19.298 1.00 52.32 H new ATOM 0 HE2 LYS A 23 4.569 -7.956 -20.724 1.00 45.02 H new ATOM 0 HE3 LYS A 23 5.364 -6.698 -19.798 1.00 45.02 H new ATOM 0 HZ1 LYS A 23 6.559 -7.176 -21.834 1.00 51.44 H new ATOM 0 HZ2 LYS A 23 7.514 -7.586 -20.491 1.00 51.44 H new ATOM 0 HZ3 LYS A 23 6.743 -8.805 -21.388 1.00 51.44 H new ATOM 326 N GLY A 24 1.826 -7.383 -15.795 1.00 4.40 N ATOM 327 CA GLY A 24 0.447 -7.095 -16.142 1.00 75.05 C ATOM 328 C GLY A 24 -0.437 -6.936 -14.921 1.00 42.01 C ATOM 329 O GLY A 24 -1.512 -6.340 -14.997 1.00 52.53 O ATOM 0 H GLY A 24 2.361 -6.580 -15.465 1.00 4.40 H new ATOM 0 HA2 GLY A 24 0.408 -6.182 -16.736 1.00 75.05 H new ATOM 0 HA3 GLY A 24 0.057 -7.899 -16.767 1.00 75.05 H new ATOM 333 N ARG A 25 0.015 -7.472 -13.791 1.00 15.22 N ATOM 334 CA ARG A 25 -0.744 -7.389 -12.550 1.00 10.45 C ATOM 335 C ARG A 25 -0.319 -6.171 -11.733 1.00 52.41 C ATOM 336 O ARG A 25 0.841 -6.045 -11.345 1.00 73.24 O ATOM 337 CB ARG A 25 -0.552 -8.662 -11.723 1.00 71.43 C ATOM 338 CG ARG A 25 -0.580 -9.935 -12.552 1.00 22.35 C ATOM 339 CD ARG A 25 -1.192 -11.091 -11.776 1.00 4.34 C ATOM 340 NE ARG A 25 -1.691 -12.141 -12.660 1.00 25.31 N ATOM 341 CZ ARG A 25 -2.242 -13.269 -12.224 1.00 43.12 C ATOM 342 NH1 ARG A 25 -2.365 -13.491 -10.924 1.00 62.53 N1+ ATOM 343 NH2 ARG A 25 -2.673 -14.176 -13.092 1.00 50.14 N ATOM 0 H ARG A 25 0.903 -7.968 -13.710 1.00 15.22 H new ATOM 0 HA ARG A 25 -1.799 -7.285 -12.805 1.00 10.45 H new ATOM 0 HB2 ARG A 25 0.400 -8.603 -11.195 1.00 71.43 H new ATOM 0 HB3 ARG A 25 -1.334 -8.714 -10.965 1.00 71.43 H new ATOM 0 HG2 ARG A 25 -1.152 -9.764 -13.464 1.00 22.35 H new ATOM 0 HG3 ARG A 25 0.434 -10.195 -12.856 1.00 22.35 H new ATOM 0 HD2 ARG A 25 -0.446 -11.510 -11.101 1.00 4.34 H new ATOM 0 HD3 ARG A 25 -2.009 -10.720 -11.157 1.00 4.34 H new ATOM 0 HE ARG A 25 -1.612 -12.001 -13.667 1.00 25.31 H new ATOM 0 HH11 ARG A 25 -2.036 -12.795 -10.254 1.00 62.53 H new ATOM 0 HH12 ARG A 25 -2.788 -14.358 -10.592 1.00 62.53 H new ATOM 0 HH21 ARG A 25 -2.581 -14.007 -14.094 1.00 50.14 H new ATOM 0 HH22 ARG A 25 -3.096 -15.042 -12.757 1.00 50.14 H new ATOM 357 N GLY A 26 -1.269 -5.276 -11.477 1.00 12.23 N ATOM 358 CA GLY A 26 -0.973 -4.080 -10.710 1.00 3.25 C ATOM 359 C GLY A 26 -1.142 -2.813 -11.524 1.00 24.32 C ATOM 360 O GLY A 26 -1.496 -2.865 -12.702 1.00 11.13 O ATOM 0 H GLY A 26 -2.237 -5.358 -11.787 1.00 12.23 H new ATOM 0 HA2 GLY A 26 -1.628 -4.039 -9.840 1.00 3.25 H new ATOM 0 HA3 GLY A 26 0.050 -4.135 -10.337 1.00 3.25 H new ATOM 364 N LYS A 27 -0.890 -1.670 -10.895 1.00 24.11 N ATOM 365 CA LYS A 27 -1.016 -0.382 -11.567 1.00 32.04 C ATOM 366 C LYS A 27 -0.175 0.681 -10.869 1.00 61.25 C ATOM 367 O LYS A 27 0.078 0.596 -9.666 1.00 41.23 O ATOM 368 CB LYS A 27 -2.482 0.056 -11.605 1.00 32.44 C ATOM 369 CG LYS A 27 -2.889 0.707 -12.914 1.00 22.41 C ATOM 370 CD LYS A 27 -4.322 0.365 -13.286 1.00 55.25 C ATOM 371 CE LYS A 27 -4.401 -0.946 -14.053 1.00 3.41 C ATOM 372 NZ LYS A 27 -5.804 -1.302 -14.400 1.00 54.24 N1+ ATOM 0 H LYS A 27 -0.597 -1.609 -9.920 1.00 24.11 H new ATOM 0 HA LYS A 27 -0.651 -0.496 -12.588 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -3.116 -0.813 -11.428 1.00 32.44 H new ATOM 0 HB3 LYS A 27 -2.665 0.755 -10.789 1.00 32.44 H new ATOM 0 HG2 LYS A 27 -2.782 1.789 -12.832 1.00 22.41 H new ATOM 0 HG3 LYS A 27 -2.218 0.379 -13.708 1.00 22.41 H new ATOM 0 HD2 LYS A 27 -4.927 0.296 -12.382 1.00 55.25 H new ATOM 0 HD3 LYS A 27 -4.743 1.168 -13.891 1.00 55.25 H new ATOM 0 HE2 LYS A 27 -3.810 -0.869 -14.965 1.00 3.41 H new ATOM 0 HE3 LYS A 27 -3.961 -1.744 -13.455 1.00 3.41 H new ATOM 0 HZ1 LYS A 27 -5.815 -2.201 -14.922 1.00 54.24 H new ATOM 0 HZ2 LYS A 27 -6.363 -1.401 -13.528 1.00 54.24 H new ATOM 0 HZ3 LYS A 27 -6.216 -0.553 -14.992 1.00 54.24 H new ATOM 386 N CYS A 28 0.256 1.682 -11.629 1.00 33.30 N ATOM 387 CA CYS A 28 1.069 2.762 -11.084 1.00 64.20 C ATOM 388 C CYS A 28 0.241 4.034 -10.916 1.00 13.13 C ATOM 389 O CYS A 28 -0.129 4.680 -11.897 1.00 62.20 O ATOM 390 CB CYS A 28 2.267 3.037 -11.995 1.00 65.11 C ATOM 391 SG CYS A 28 3.492 4.185 -11.286 1.00 14.21 S ATOM 0 H CYS A 28 0.055 1.767 -12.625 1.00 33.30 H new ATOM 0 HA CYS A 28 1.431 2.452 -10.104 1.00 64.20 H new ATOM 0 HB2 CYS A 28 2.760 2.092 -12.224 1.00 65.11 H new ATOM 0 HB3 CYS A 28 1.906 3.445 -12.939 1.00 65.11 H new ATOM 396 N TYR A 29 -0.044 4.387 -9.668 1.00 12.13 N ATOM 397 CA TYR A 29 -0.828 5.579 -9.371 1.00 54.10 C ATOM 398 C TYR A 29 -0.094 6.484 -8.388 1.00 74.01 C ATOM 399 O TYR A 29 0.016 6.175 -7.203 1.00 21.41 O ATOM 400 CB TYR A 29 -2.192 5.187 -8.799 1.00 42.54 C ATOM 401 CG TYR A 29 -3.119 4.561 -9.816 1.00 45.23 C ATOM 402 CD1 TYR A 29 -3.554 3.249 -9.674 1.00 34.12 C ATOM 403 CD2 TYR A 29 -3.559 5.281 -10.920 1.00 62.43 C ATOM 404 CE1 TYR A 29 -4.399 2.672 -10.601 1.00 13.32 C ATOM 405 CE2 TYR A 29 -4.407 4.714 -11.851 1.00 31.12 C ATOM 406 CZ TYR A 29 -4.824 3.408 -11.688 1.00 13.41 C ATOM 407 OH TYR A 29 -5.668 2.838 -12.614 1.00 30.43 O ATOM 0 H TYR A 29 0.256 3.864 -8.845 1.00 12.13 H new ATOM 0 HA TYR A 29 -0.974 6.128 -10.301 1.00 54.10 H new ATOM 0 HB2 TYR A 29 -2.044 4.488 -7.976 1.00 42.54 H new ATOM 0 HB3 TYR A 29 -2.670 6.073 -8.382 1.00 42.54 H new ATOM 0 HD1 TYR A 29 -3.225 2.670 -8.823 1.00 34.12 H new ATOM 0 HD2 TYR A 29 -3.232 6.302 -11.052 1.00 62.43 H new ATOM 0 HE1 TYR A 29 -4.726 1.650 -10.476 1.00 13.32 H new ATOM 0 HE2 TYR A 29 -4.742 5.289 -12.702 1.00 31.12 H new ATOM 0 HH TYR A 29 -5.872 3.491 -13.316 1.00 30.43 H new ATOM 417 N GLY A 30 0.409 7.608 -8.892 1.00 73.23 N ATOM 418 CA GLY A 30 1.128 8.543 -8.047 1.00 75.55 C ATOM 419 C GLY A 30 2.535 8.076 -7.732 1.00 55.41 C ATOM 420 O GLY A 30 3.120 7.268 -8.452 1.00 44.54 O ATOM 0 H GLY A 30 0.331 7.887 -9.870 1.00 73.23 H new ATOM 0 HA2 GLY A 30 1.173 9.514 -8.541 1.00 75.55 H new ATOM 0 HA3 GLY A 30 0.578 8.684 -7.116 1.00 75.55 H new ATOM 424 N PRO A 31 3.102 8.595 -6.631 1.00 73.33 N ATOM 425 CA PRO A 31 4.457 8.241 -6.198 1.00 43.14 C ATOM 426 C PRO A 31 4.547 6.806 -5.689 1.00 12.34 C ATOM 427 O PRO A 31 5.631 6.226 -5.630 1.00 71.01 O ATOM 428 CB PRO A 31 4.736 9.230 -5.063 1.00 11.54 C ATOM 429 CG PRO A 31 3.390 9.597 -4.541 1.00 21.14 C ATOM 430 CD PRO A 31 2.464 9.564 -5.726 1.00 72.01 C ATOM 0 HA PRO A 31 5.174 8.297 -7.017 1.00 43.14 H new ATOM 0 HB2 PRO A 31 5.352 8.777 -4.286 1.00 11.54 H new ATOM 0 HB3 PRO A 31 5.273 10.107 -5.425 1.00 11.54 H new ATOM 0 HG2 PRO A 31 3.065 8.896 -3.772 1.00 21.14 H new ATOM 0 HG3 PRO A 31 3.405 10.587 -4.085 1.00 21.14 H new ATOM 0 HD2 PRO A 31 1.460 9.248 -5.443 1.00 72.01 H new ATOM 0 HD3 PRO A 31 2.370 10.546 -6.190 1.00 72.01 H new ATOM 438 N GLN A 32 3.402 6.241 -5.322 1.00 24.42 N ATOM 439 CA GLN A 32 3.353 4.873 -4.817 1.00 72.22 C ATOM 440 C GLN A 32 2.656 3.951 -5.812 1.00 34.31 C ATOM 441 O GLN A 32 1.780 4.379 -6.564 1.00 54.23 O ATOM 442 CB GLN A 32 2.629 4.830 -3.470 1.00 24.33 C ATOM 443 CG GLN A 32 3.273 5.703 -2.406 1.00 54.33 C ATOM 444 CD GLN A 32 2.326 6.031 -1.269 1.00 11.12 C ATOM 445 OE1 GLN A 32 1.134 5.726 -1.331 1.00 63.11 O ATOM 446 NE2 GLN A 32 2.851 6.656 -0.221 1.00 54.22 N ATOM 0 H GLN A 32 2.496 6.708 -5.364 1.00 24.42 H new ATOM 0 HA GLN A 32 4.377 4.525 -4.682 1.00 72.22 H new ATOM 0 HB2 GLN A 32 1.596 5.147 -3.612 1.00 24.33 H new ATOM 0 HB3 GLN A 32 2.601 3.800 -3.115 1.00 24.33 H new ATOM 0 HG2 GLN A 32 4.151 5.195 -2.007 1.00 54.33 H new ATOM 0 HG3 GLN A 32 3.621 6.629 -2.863 1.00 54.33 H new ATOM 0 HE21 GLN A 32 3.844 6.890 -0.211 1.00 54.22 H new ATOM 0 HE22 GLN A 32 2.261 6.902 0.574 1.00 54.22 H new ATOM 455 N CYS A 33 3.052 2.682 -5.811 1.00 31.22 N ATOM 456 CA CYS A 33 2.466 1.698 -6.714 1.00 4.23 C ATOM 457 C CYS A 33 1.261 1.020 -6.070 1.00 42.43 C ATOM 458 O CYS A 33 1.380 0.374 -5.028 1.00 3.41 O ATOM 459 CB CYS A 33 3.510 0.648 -7.102 1.00 45.11 C ATOM 460 SG CYS A 33 2.829 -0.772 -8.019 1.00 44.02 S ATOM 0 H CYS A 33 3.776 2.311 -5.195 1.00 31.22 H new ATOM 0 HA CYS A 33 2.131 2.217 -7.612 1.00 4.23 H new ATOM 0 HB2 CYS A 33 4.280 1.124 -7.709 1.00 45.11 H new ATOM 0 HB3 CYS A 33 3.997 0.283 -6.198 1.00 45.11 H new ATOM 465 N LEU A 34 0.100 1.169 -6.699 1.00 13.22 N ATOM 466 CA LEU A 34 -1.129 0.572 -6.189 1.00 63.23 C ATOM 467 C LEU A 34 -1.546 -0.624 -7.039 1.00 51.42 C ATOM 468 O LEU A 34 -1.783 -0.493 -8.240 1.00 24.01 O ATOM 469 CB LEU A 34 -2.253 1.610 -6.163 1.00 32.10 C ATOM 470 CG LEU A 34 -1.869 3.001 -5.656 1.00 43.54 C ATOM 471 CD1 LEU A 34 -3.075 3.927 -5.676 1.00 14.04 C ATOM 472 CD2 LEU A 34 -1.284 2.914 -4.254 1.00 70.22 C ATOM 0 H LEU A 34 -0.016 1.698 -7.563 1.00 13.22 H new ATOM 0 HA LEU A 34 -0.940 0.225 -5.173 1.00 63.23 H new ATOM 0 HB2 LEU A 34 -2.652 1.710 -7.173 1.00 32.10 H new ATOM 0 HB3 LEU A 34 -3.060 1.227 -5.538 1.00 32.10 H new ATOM 0 HG LEU A 34 -1.109 3.413 -6.320 1.00 43.54 H new ATOM 0 HD11 LEU A 34 -2.783 4.912 -5.312 1.00 14.04 H new ATOM 0 HD12 LEU A 34 -3.451 4.013 -6.696 1.00 14.04 H new ATOM 0 HD13 LEU A 34 -3.857 3.520 -5.035 1.00 14.04 H new ATOM 0 HD21 LEU A 34 -1.016 3.913 -3.909 1.00 70.22 H new ATOM 0 HD22 LEU A 34 -2.022 2.482 -3.578 1.00 70.22 H new ATOM 0 HD23 LEU A 34 -0.394 2.285 -4.269 1.00 70.22 H new ATOM 484 N CYS A 35 -1.636 -1.790 -6.408 1.00 55.40 N ATOM 485 CA CYS A 35 -2.027 -3.010 -7.104 1.00 1.13 C ATOM 486 C CYS A 35 -3.543 -3.085 -7.261 1.00 11.13 C ATOM 487 O CYS A 35 -4.289 -2.547 -6.443 1.00 45.25 O ATOM 488 CB CYS A 35 -1.518 -4.239 -6.348 1.00 3.52 C ATOM 489 SG CYS A 35 0.248 -4.163 -5.909 1.00 24.35 S ATOM 0 H CYS A 35 -1.443 -1.916 -5.414 1.00 55.40 H new ATOM 0 HA CYS A 35 -1.578 -2.992 -8.097 1.00 1.13 H new ATOM 0 HB2 CYS A 35 -2.103 -4.360 -5.436 1.00 3.52 H new ATOM 0 HB3 CYS A 35 -1.692 -5.125 -6.958 1.00 3.52 H new ATOM 494 N ARG A 36 -3.991 -3.757 -8.316 1.00 44.14 N ATOM 495 CA ARG A 36 -5.417 -3.903 -8.580 1.00 13.02 C ATOM 496 C ARG A 36 -6.008 -5.046 -7.759 1.00 4.24 C ATOM 497 O ARG A 36 -5.319 -5.657 -6.942 1.00 54.12 O ATOM 498 CB ARG A 36 -5.659 -4.153 -10.070 1.00 3.14 C ATOM 499 CG ARG A 36 -5.021 -5.434 -10.585 1.00 65.30 C ATOM 500 CD ARG A 36 -5.698 -5.921 -11.855 1.00 44.00 C ATOM 501 NE ARG A 36 -7.019 -6.484 -11.590 1.00 13.52 N ATOM 502 CZ ARG A 36 -7.213 -7.697 -11.085 1.00 42.43 C ATOM 503 NH1 ARG A 36 -6.177 -8.470 -10.792 1.00 55.24 N1+ ATOM 504 NH2 ARG A 36 -8.446 -8.140 -10.872 1.00 4.52 N ATOM 0 H ARG A 36 -3.387 -4.209 -9.002 1.00 44.14 H new ATOM 0 HA ARG A 36 -5.911 -2.976 -8.289 1.00 13.02 H new ATOM 0 HB2 ARG A 36 -6.733 -4.193 -10.253 1.00 3.14 H new ATOM 0 HB3 ARG A 36 -5.270 -3.309 -10.639 1.00 3.14 H new ATOM 0 HG2 ARG A 36 -3.962 -5.262 -10.779 1.00 65.30 H new ATOM 0 HG3 ARG A 36 -5.084 -6.207 -9.819 1.00 65.30 H new ATOM 0 HD2 ARG A 36 -5.791 -5.092 -12.557 1.00 44.00 H new ATOM 0 HD3 ARG A 36 -5.072 -6.674 -12.333 1.00 44.00 H new ATOM 0 HE ARG A 36 -7.838 -5.915 -11.804 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -5.228 -8.134 -10.954 1.00 55.24 H new ATOM 0 HH12 ARG A 36 -6.329 -9.401 -10.404 1.00 55.24 H new ATOM 0 HH21 ARG A 36 -9.246 -7.549 -11.096 1.00 4.52 H new ATOM 0 HH22 ARG A 36 -8.593 -9.072 -10.484 1.00 4.52 H new TER 518 ARG A 36