USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 130 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 CYS SG : rot -156:sc= 0.395 USER MOD Set 1.2: A 6 CYS SG : rot 180:sc= 0.513 USER MOD Set 1.3: A 11 HIS : no HE2:sc= -3.29! C(o=-1.8!,f=-4!) USER MOD Set 1.4: A 16 CYS SG : rot 120:sc= 0.597 USER MOD Single : A 5 LYS NZ :NH3+ -107:sc= 0.103 (180deg=-0.427) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.629 (180deg=-1.1) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc=-0.00711 (180deg=-0.227) USER MOD Single : A 17 THR OG1 : rot -38:sc= 0.425 USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 -3.669 -10.607 4.796 1.00 0.00 N ATOM 26 CA GLY A 2 -2.363 -10.330 4.186 1.00 0.00 C ATOM 27 C GLY A 2 -1.998 -8.847 4.095 1.00 0.00 C ATOM 28 O GLY A 2 -1.900 -8.181 5.126 1.00 0.00 O ATOM 0 HA2 GLY A 2 -1.593 -10.844 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.349 -10.755 3.182 1.00 0.00 H new ATOM 32 N CYS A 3 -1.771 -8.327 2.877 1.00 0.00 N ATOM 33 CA CYS A 3 -1.628 -6.880 2.670 1.00 0.00 C ATOM 34 C CYS A 3 -2.904 -6.168 3.149 1.00 0.00 C ATOM 35 O CYS A 3 -3.988 -6.750 3.239 1.00 0.00 O ATOM 36 CB CYS A 3 -1.348 -6.550 1.187 1.00 0.00 C ATOM 37 SG CYS A 3 -0.168 -5.171 0.911 1.00 0.00 S ATOM 0 H CYS A 3 -1.683 -8.885 2.027 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.775 -6.527 3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.960 -7.444 0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.292 -6.304 0.700 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.382 -4.644 -0.258 1.00 0.00 H new ATOM 42 N TRP A 4 -2.764 -4.881 3.412 1.00 0.00 N ATOM 43 CA TRP A 4 -3.853 -4.007 3.840 1.00 0.00 C ATOM 44 C TRP A 4 -4.771 -3.585 2.687 1.00 0.00 C ATOM 45 O TRP A 4 -5.990 -3.488 2.871 1.00 0.00 O ATOM 46 CB TRP A 4 -3.185 -2.805 4.487 1.00 0.00 C ATOM 47 CG TRP A 4 -3.954 -1.548 4.555 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.157 -1.334 5.131 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.556 -0.301 3.963 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.536 -0.027 4.917 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.603 0.632 4.154 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.422 0.102 3.243 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.565 1.897 3.585 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -2.367 1.378 2.684 1.00 0.00 C ATOM 55 CH2 TRP A 4 -3.440 2.275 2.825 1.00 0.00 C ATOM 0 H TRP A 4 -1.869 -4.398 3.333 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.510 -4.531 4.534 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.906 -3.083 5.503 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.260 -2.604 3.946 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.731 -2.071 5.673 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.393 0.394 5.276 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.591 -0.577 3.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.387 2.583 3.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.488 1.681 2.135 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.403 3.246 2.355 1.00 0.00 H new ATOM 66 N LYS A 5 -4.193 -3.310 1.510 1.00 0.00 N ATOM 67 CA LYS A 5 -4.922 -2.878 0.299 1.00 0.00 C ATOM 68 C LYS A 5 -4.828 -3.883 -0.846 1.00 0.00 C ATOM 69 O LYS A 5 -5.794 -4.037 -1.589 1.00 0.00 O ATOM 70 CB LYS A 5 -4.492 -1.448 -0.085 1.00 0.00 C ATOM 71 CG LYS A 5 -3.195 -1.306 -0.902 1.00 0.00 C ATOM 72 CD LYS A 5 -3.360 -1.377 -2.435 1.00 0.00 C ATOM 73 CE LYS A 5 -4.009 -0.117 -3.022 1.00 0.00 C ATOM 74 NZ LYS A 5 -5.464 -0.241 -3.280 1.00 0.00 N ATOM 0 H LYS A 5 -3.186 -3.382 1.365 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.987 -2.848 0.529 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.302 -0.991 -0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.380 -0.870 0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.730 -0.353 -0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.504 -2.090 -0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.383 -1.525 -2.895 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.967 -2.246 -2.691 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.843 0.715 -2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.507 0.134 -3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.630 -0.311 -4.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.828 -1.095 -2.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.955 0.596 -2.906 1.00 0.00 H new ATOM 88 N CYS A 6 -3.687 -4.557 -0.980 1.00 0.00 N ATOM 89 CA CYS A 6 -3.374 -5.401 -2.121 1.00 0.00 C ATOM 90 C CYS A 6 -4.115 -6.748 -2.056 1.00 0.00 C ATOM 91 O CYS A 6 -4.773 -7.141 -3.016 1.00 0.00 O ATOM 92 CB CYS A 6 -1.850 -5.583 -2.184 1.00 0.00 C ATOM 93 SG CYS A 6 -0.956 -4.034 -1.874 1.00 0.00 S ATOM 0 H CYS A 6 -2.943 -4.528 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.718 -4.920 -3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.545 -6.329 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.573 -5.969 -3.165 1.00 0.00 H new ATOM 0 HG CYS A 6 0.324 -4.251 -1.938 1.00 0.00 H new ATOM 98 N GLY A 7 -4.017 -7.439 -0.921 1.00 0.00 N ATOM 99 CA GLY A 7 -4.676 -8.716 -0.646 1.00 0.00 C ATOM 100 C GLY A 7 -3.823 -9.937 -0.984 1.00 0.00 C ATOM 101 O GLY A 7 -4.333 -10.877 -1.594 1.00 0.00 O ATOM 0 H GLY A 7 -3.454 -7.112 -0.136 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.946 -8.755 0.409 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.604 -8.765 -1.215 1.00 0.00 H new ATOM 105 N LYS A 8 -2.513 -9.897 -0.685 1.00 0.00 N ATOM 106 CA LYS A 8 -1.528 -10.876 -1.201 1.00 0.00 C ATOM 107 C LYS A 8 -0.535 -11.463 -0.187 1.00 0.00 C ATOM 108 O LYS A 8 0.430 -12.116 -0.576 1.00 0.00 O ATOM 109 CB LYS A 8 -0.750 -10.279 -2.381 1.00 0.00 C ATOM 110 CG LYS A 8 -1.622 -9.623 -3.466 1.00 0.00 C ATOM 111 CD LYS A 8 -0.795 -9.143 -4.669 1.00 0.00 C ATOM 112 CE LYS A 8 -0.188 -7.741 -4.554 1.00 0.00 C ATOM 113 NZ LYS A 8 0.627 -7.577 -3.332 1.00 0.00 N ATOM 0 H LYS A 8 -2.103 -9.187 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.146 -11.721 -1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.052 -9.535 -1.998 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.155 -11.068 -2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.373 -10.336 -3.806 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.158 -8.777 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.014 -9.854 -4.835 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.430 -9.170 -5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.431 -7.543 -5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.988 -7.001 -4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.189 -6.705 -3.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.002 -7.519 -2.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.265 -8.392 -3.228 1.00 0.00 H new ATOM 127 N GLU A 9 -0.738 -11.218 1.107 1.00 0.00 N ATOM 128 CA GLU A 9 0.111 -11.758 2.193 1.00 0.00 C ATOM 129 C GLU A 9 1.625 -11.457 2.046 1.00 0.00 C ATOM 130 O GLU A 9 2.480 -12.217 2.519 1.00 0.00 O ATOM 131 CB GLU A 9 -0.221 -13.247 2.404 1.00 0.00 C ATOM 132 CG GLU A 9 -1.680 -13.469 2.850 1.00 0.00 C ATOM 133 CD GLU A 9 -2.128 -14.927 2.724 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.463 -15.842 3.265 1.00 0.00 O ATOM 135 OE2 GLU A 9 -3.167 -15.195 2.072 1.00 0.00 O ATOM 0 H GLU A 9 -1.503 -10.634 1.445 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.137 -11.219 3.107 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.041 -13.791 1.477 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.452 -13.663 3.154 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.790 -13.149 3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.337 -12.839 2.250 1.00 0.00 H new ATOM 142 N GLY A 10 1.965 -10.353 1.369 1.00 0.00 N ATOM 143 CA GLY A 10 3.336 -9.963 1.052 1.00 0.00 C ATOM 144 C GLY A 10 3.999 -9.175 2.180 1.00 0.00 C ATOM 145 O GLY A 10 5.159 -9.422 2.497 1.00 0.00 O ATOM 0 H GLY A 10 1.272 -9.691 1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.925 -10.856 0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.338 -9.361 0.144 1.00 0.00 H new ATOM 149 N HIS A 11 3.263 -8.253 2.803 1.00 0.00 N ATOM 150 CA HIS A 11 3.722 -7.430 3.927 1.00 0.00 C ATOM 151 C HIS A 11 2.543 -6.731 4.636 1.00 0.00 C ATOM 152 O HIS A 11 1.377 -7.039 4.396 1.00 0.00 O ATOM 153 CB HIS A 11 4.740 -6.389 3.413 1.00 0.00 C ATOM 154 CG HIS A 11 4.293 -5.674 2.167 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.993 -5.569 0.986 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.112 -5.008 1.995 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.243 -4.855 0.135 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.067 -4.551 0.684 1.00 0.00 N ATOM 0 H HIS A 11 2.301 -8.051 2.532 1.00 0.00 H new ATOM 0 HA HIS A 11 4.201 -8.079 4.660 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.924 -5.655 4.197 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.689 -6.888 3.215 1.00 0.00 H new ATOM 0 HD1 HIS A 11 5.914 -5.963 0.794 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.349 -4.863 2.745 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.550 -4.566 -0.859 1.00 0.00 H new ATOM 166 N GLN A 12 2.861 -5.760 5.487 1.00 0.00 N ATOM 167 CA GLN A 12 1.963 -4.866 6.202 1.00 0.00 C ATOM 168 C GLN A 12 2.097 -3.421 5.714 1.00 0.00 C ATOM 169 O GLN A 12 2.904 -3.098 4.847 1.00 0.00 O ATOM 170 CB GLN A 12 2.282 -5.025 7.693 1.00 0.00 C ATOM 171 CG GLN A 12 1.109 -5.575 8.507 1.00 0.00 C ATOM 172 CD GLN A 12 1.548 -5.887 9.931 1.00 0.00 C ATOM 173 OE1 GLN A 12 1.955 -6.998 10.241 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.512 -4.945 10.849 1.00 0.00 N ATOM 0 H GLN A 12 3.837 -5.564 5.711 1.00 0.00 H new ATOM 0 HA GLN A 12 0.920 -5.124 6.016 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.137 -5.691 7.806 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.576 -4.057 8.100 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.296 -4.849 8.522 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.722 -6.477 8.034 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.176 -4.012 10.610 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.820 -5.148 11.800 1.00 0.00 H new ATOM 183 N MET A 13 1.267 -2.533 6.259 1.00 0.00 N ATOM 184 CA MET A 13 1.012 -1.197 5.716 1.00 0.00 C ATOM 185 C MET A 13 2.257 -0.329 5.630 1.00 0.00 C ATOM 186 O MET A 13 2.398 0.401 4.653 1.00 0.00 O ATOM 187 CB MET A 13 -0.076 -0.482 6.525 1.00 0.00 C ATOM 188 CG MET A 13 -1.186 -1.411 6.987 1.00 0.00 C ATOM 189 SD MET A 13 -0.903 -2.288 8.542 1.00 0.00 S ATOM 190 CE MET A 13 -2.438 -3.216 8.631 1.00 0.00 C ATOM 0 H MET A 13 0.740 -2.726 7.111 1.00 0.00 H new ATOM 0 HA MET A 13 0.668 -1.349 4.693 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.379 -0.009 7.395 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.507 0.315 5.918 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.101 -0.827 7.085 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.361 -2.150 6.205 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.444 -3.823 9.536 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.280 -2.525 8.652 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.522 -3.864 7.759 1.00 0.00 H new ATOM 200 N LYS A 14 3.157 -0.452 6.611 1.00 0.00 N ATOM 201 CA LYS A 14 4.452 0.241 6.661 1.00 0.00 C ATOM 202 C LYS A 14 5.385 -0.150 5.519 1.00 0.00 C ATOM 203 O LYS A 14 6.253 0.642 5.161 1.00 0.00 O ATOM 204 CB LYS A 14 5.094 -0.021 8.028 1.00 0.00 C ATOM 205 CG LYS A 14 4.531 0.901 9.129 1.00 0.00 C ATOM 206 CD LYS A 14 4.620 0.275 10.536 1.00 0.00 C ATOM 207 CE LYS A 14 3.261 -0.015 11.201 1.00 0.00 C ATOM 208 NZ LYS A 14 2.350 -0.793 10.332 1.00 0.00 N ATOM 0 H LYS A 14 3.001 -1.055 7.418 1.00 0.00 H new ATOM 0 HA LYS A 14 4.275 1.309 6.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.930 -1.061 8.310 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.172 0.123 7.954 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.077 1.844 9.121 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.490 1.133 8.905 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.182 -0.657 10.469 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.189 0.945 11.181 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.426 -0.562 12.129 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.784 0.928 11.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.597 -1.217 10.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.927 -0.163 9.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.885 -1.546 9.854 1.00 0.00 H new ATOM 222 N ASP A 15 5.174 -1.333 4.936 1.00 0.00 N ATOM 223 CA ASP A 15 5.915 -1.858 3.787 1.00 0.00 C ATOM 224 C ASP A 15 5.139 -1.726 2.455 1.00 0.00 C ATOM 225 O ASP A 15 5.769 -1.648 1.392 1.00 0.00 O ATOM 226 CB ASP A 15 6.279 -3.314 4.095 1.00 0.00 C ATOM 227 CG ASP A 15 7.742 -3.503 4.486 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.568 -3.661 3.557 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.071 -3.564 5.695 1.00 0.00 O ATOM 0 H ASP A 15 4.454 -1.976 5.265 1.00 0.00 H new ATOM 0 HA ASP A 15 6.817 -1.264 3.641 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.645 -3.676 4.904 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.062 -3.928 3.221 1.00 0.00 H new ATOM 234 N CYS A 16 3.801 -1.676 2.519 1.00 0.00 N ATOM 235 CA CYS A 16 2.877 -1.476 1.409 1.00 0.00 C ATOM 236 C CYS A 16 2.819 0.013 1.042 1.00 0.00 C ATOM 237 O CYS A 16 3.438 0.456 0.070 1.00 0.00 O ATOM 238 CB CYS A 16 1.500 -2.068 1.798 1.00 0.00 C ATOM 239 SG CYS A 16 0.215 -1.941 0.527 1.00 0.00 S ATOM 0 H CYS A 16 3.310 -1.782 3.407 1.00 0.00 H new ATOM 0 HA CYS A 16 3.216 -1.998 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.634 -3.120 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.148 -1.565 2.699 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.191 -3.132 0.199 1.00 0.00 H new ATOM 244 N THR A 17 2.070 0.764 1.855 1.00 0.00 N ATOM 245 CA THR A 17 1.660 2.155 1.646 1.00 0.00 C ATOM 246 C THR A 17 1.235 2.419 0.187 1.00 0.00 C ATOM 247 O THR A 17 1.630 3.404 -0.411 1.00 0.00 O ATOM 248 CB THR A 17 2.656 3.147 2.293 1.00 0.00 C ATOM 249 OG1 THR A 17 2.276 4.493 2.077 1.00 0.00 O ATOM 250 CG2 THR A 17 4.118 2.976 1.897 1.00 0.00 C ATOM 0 H THR A 17 1.711 0.392 2.734 1.00 0.00 H new ATOM 0 HA THR A 17 0.738 2.350 2.194 1.00 0.00 H new ATOM 0 HB THR A 17 2.596 2.895 3.352 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.914 4.589 1.171 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.724 3.723 2.410 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.457 1.979 2.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.220 3.103 0.819 1.00 0.00 H new ATOM 258 N GLU A 18 0.431 1.533 -0.420 1.00 0.00 N ATOM 259 CA GLU A 18 0.006 1.660 -1.841 1.00 0.00 C ATOM 260 C GLU A 18 -1.384 2.281 -2.111 1.00 0.00 C ATOM 261 O GLU A 18 -1.937 2.087 -3.195 1.00 0.00 O ATOM 262 CB GLU A 18 0.148 0.310 -2.564 1.00 0.00 C ATOM 263 CG GLU A 18 1.581 -0.188 -2.714 1.00 0.00 C ATOM 264 CD GLU A 18 2.477 0.741 -3.542 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.926 1.786 -3.019 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.867 0.382 -4.679 1.00 0.00 O ATOM 0 H GLU A 18 0.054 0.709 0.049 1.00 0.00 H new ATOM 0 HA GLU A 18 0.693 2.401 -2.250 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.427 -0.440 -2.020 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.297 0.396 -3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.018 -0.311 -1.723 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.566 -1.173 -3.180 1.00 0.00 H new ATOM 273 N ARG A 19 -1.940 3.053 -1.168 1.00 0.00 N ATOM 274 CA ARG A 19 -3.304 3.578 -1.106 1.00 0.00 C ATOM 275 C ARG A 19 -4.386 2.500 -0.995 1.00 0.00 C ATOM 276 O ARG A 19 -5.297 2.441 -1.852 1.00 0.00 O ATOM 277 CB ARG A 19 -3.598 4.504 -2.301 1.00 0.00 C ATOM 278 CG ARG A 19 -2.693 5.695 -2.618 1.00 0.00 C ATOM 279 CD ARG A 19 -2.880 6.085 -4.096 1.00 0.00 C ATOM 280 NE ARG A 19 -2.495 7.476 -4.383 1.00 0.00 N ATOM 281 CZ ARG A 19 -2.413 8.023 -5.578 1.00 0.00 C ATOM 282 NH1 ARG A 19 -2.531 7.344 -6.679 1.00 0.00 N ATOM 283 NH2 ARG A 19 -2.208 9.298 -5.716 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.312 1.702 -0.040 1.00 0.00 O ATOM 0 H ARG A 19 -1.395 3.351 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.347 4.151 -0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.623 3.877 -3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.605 4.897 -2.160 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.939 6.538 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.651 5.439 -2.425 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.288 5.415 -4.719 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.924 5.939 -4.374 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.272 8.070 -3.584 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.695 6.338 -6.643 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.459 7.817 -7.580 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.108 9.891 -4.892 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.147 9.707 -6.649 1.00 0.00 H new