USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 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 -167:sc= 1.94 USER MOD Set 1.2: A 6 CYS SG : rot 180:sc= -0.774 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -4.4! K(o=-3!,f=-5.8) USER MOD Set 1.4: A 16 CYS SG : rot 138:sc= 0.224 USER MOD Single : A 5 LYS NZ :NH3+ -114:sc= 0.53 (180deg=-0.00372) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.248 (180deg=-0.464) 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+ 164:sc= -0.0885 (180deg=-0.361) USER MOD Single : A 17 THR OG1 : rot -35:sc= 0.524 USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 -3.669 -10.661 4.814 1.00 0.00 N ATOM 26 CA GLY A 2 -2.394 -10.386 4.134 1.00 0.00 C ATOM 27 C GLY A 2 -2.116 -8.874 4.148 1.00 0.00 C ATOM 28 O GLY A 2 -2.069 -8.264 5.223 1.00 0.00 O ATOM 0 HA2 GLY A 2 -1.583 -10.919 4.630 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.433 -10.749 3.107 1.00 0.00 H new ATOM 32 N CYS A 3 -1.962 -8.269 2.965 1.00 0.00 N ATOM 33 CA CYS A 3 -1.913 -6.822 2.759 1.00 0.00 C ATOM 34 C CYS A 3 -3.203 -6.125 3.226 1.00 0.00 C ATOM 35 O CYS A 3 -4.255 -6.724 3.470 1.00 0.00 O ATOM 36 CB CYS A 3 -1.647 -6.528 1.269 1.00 0.00 C ATOM 37 SG CYS A 3 -1.105 -4.812 0.977 1.00 0.00 S ATOM 0 H CYS A 3 -1.865 -8.794 2.096 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.101 -6.420 3.365 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.885 -7.214 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.555 -6.720 0.697 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.162 -4.549 -0.295 1.00 0.00 H new ATOM 42 N TRP A 4 -3.101 -4.807 3.268 1.00 0.00 N ATOM 43 CA TRP A 4 -4.156 -3.848 3.571 1.00 0.00 C ATOM 44 C TRP A 4 -4.922 -3.396 2.323 1.00 0.00 C ATOM 45 O TRP A 4 -6.152 -3.321 2.362 1.00 0.00 O ATOM 46 CB TRP A 4 -3.466 -2.676 4.259 1.00 0.00 C ATOM 47 CG TRP A 4 -4.077 -1.339 4.093 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.272 -0.896 4.543 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.446 -0.226 3.435 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.423 0.423 4.161 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.338 0.876 3.436 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.177 -0.064 2.860 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.986 2.085 2.826 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.825 1.136 2.256 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.730 2.211 2.207 1.00 0.00 C ATOM 0 H TRP A 4 -2.213 -4.343 3.077 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.913 -4.302 4.210 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.414 -2.894 5.326 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.440 -2.626 3.894 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.988 -1.476 5.106 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.238 0.994 4.387 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.468 -0.879 2.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.675 2.917 2.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.844 1.245 1.818 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.463 3.125 1.698 1.00 0.00 H new ATOM 66 N LYS A 5 -4.228 -3.155 1.199 1.00 0.00 N ATOM 67 CA LYS A 5 -4.841 -2.716 -0.076 1.00 0.00 C ATOM 68 C LYS A 5 -4.726 -3.723 -1.222 1.00 0.00 C ATOM 69 O LYS A 5 -5.592 -3.742 -2.097 1.00 0.00 O ATOM 70 CB LYS A 5 -4.347 -1.307 -0.466 1.00 0.00 C ATOM 71 CG LYS A 5 -2.910 -1.172 -1.000 1.00 0.00 C ATOM 72 CD LYS A 5 -2.739 -1.356 -2.527 1.00 0.00 C ATOM 73 CE LYS A 5 -3.048 -0.125 -3.397 1.00 0.00 C ATOM 74 NZ LYS A 5 -4.404 -0.123 -3.998 1.00 0.00 N ATOM 0 H LYS A 5 -3.215 -3.259 1.144 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.913 -2.661 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.024 -0.913 -1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.440 -0.665 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.532 -0.187 -0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.283 -1.905 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.712 -1.665 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.384 -2.174 -2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.932 0.772 -2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.310 -0.066 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.326 -0.201 -5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.948 -0.930 -3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.891 0.763 -3.754 1.00 0.00 H new ATOM 88 N CYS A 6 -3.685 -4.553 -1.233 1.00 0.00 N ATOM 89 CA CYS A 6 -3.365 -5.402 -2.380 1.00 0.00 C ATOM 90 C CYS A 6 -4.246 -6.664 -2.377 1.00 0.00 C ATOM 91 O CYS A 6 -5.012 -6.922 -3.301 1.00 0.00 O ATOM 92 CB CYS A 6 -1.861 -5.715 -2.365 1.00 0.00 C ATOM 93 SG CYS A 6 -0.924 -4.182 -2.151 1.00 0.00 S ATOM 0 H CYS A 6 -3.040 -4.656 -0.449 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.585 -4.883 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.632 -6.409 -1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.572 -6.203 -3.296 1.00 0.00 H new ATOM 0 HG CYS A 6 0.348 -4.449 -2.136 1.00 0.00 H new ATOM 98 N GLY A 7 -4.152 -7.407 -1.277 1.00 0.00 N ATOM 99 CA GLY A 7 -4.942 -8.591 -0.941 1.00 0.00 C ATOM 100 C GLY A 7 -4.146 -9.895 -0.862 1.00 0.00 C ATOM 101 O GLY A 7 -4.728 -10.977 -0.955 1.00 0.00 O ATOM 0 H GLY A 7 -3.476 -7.183 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.432 -8.423 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.730 -8.708 -1.685 1.00 0.00 H new ATOM 105 N LYS A 8 -2.825 -9.789 -0.694 1.00 0.00 N ATOM 106 CA LYS A 8 -1.824 -10.864 -0.783 1.00 0.00 C ATOM 107 C LYS A 8 -0.924 -10.853 0.459 1.00 0.00 C ATOM 108 O LYS A 8 -0.683 -9.770 0.985 1.00 0.00 O ATOM 109 CB LYS A 8 -0.948 -10.641 -2.031 1.00 0.00 C ATOM 110 CG LYS A 8 -1.674 -10.153 -3.304 1.00 0.00 C ATOM 111 CD LYS A 8 -0.713 -9.910 -4.483 1.00 0.00 C ATOM 112 CE LYS A 8 -0.117 -8.491 -4.587 1.00 0.00 C ATOM 113 NZ LYS A 8 0.631 -8.083 -3.372 1.00 0.00 N ATOM 0 H LYS A 8 -2.394 -8.890 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.340 -11.822 -0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.175 -9.915 -1.780 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.442 -11.578 -2.265 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.421 -10.891 -3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.209 -9.230 -3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.108 -10.623 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.244 -10.129 -5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.549 -8.445 -5.449 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.921 -7.778 -4.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.160 -7.209 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.037 -7.916 -2.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.295 -8.837 -3.103 1.00 0.00 H new ATOM 127 N GLU A 9 -0.385 -11.983 0.905 1.00 0.00 N ATOM 128 CA GLU A 9 0.553 -12.093 2.041 1.00 0.00 C ATOM 129 C GLU A 9 1.984 -11.586 1.733 1.00 0.00 C ATOM 130 O GLU A 9 2.983 -12.283 1.958 1.00 0.00 O ATOM 131 CB GLU A 9 0.579 -13.530 2.584 1.00 0.00 C ATOM 132 CG GLU A 9 -0.739 -13.991 3.206 1.00 0.00 C ATOM 133 CD GLU A 9 -0.504 -15.292 3.979 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.476 -16.375 3.347 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.275 -15.238 5.213 1.00 0.00 O ATOM 0 H GLU A 9 -0.590 -12.886 0.477 1.00 0.00 H new ATOM 0 HA GLU A 9 0.170 -11.424 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.841 -14.208 1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.368 -13.609 3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.128 -13.222 3.874 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.487 -14.146 2.429 1.00 0.00 H new ATOM 142 N GLY A 10 2.107 -10.380 1.180 1.00 0.00 N ATOM 143 CA GLY A 10 3.390 -9.758 0.838 1.00 0.00 C ATOM 144 C GLY A 10 4.017 -8.974 1.995 1.00 0.00 C ATOM 145 O GLY A 10 5.209 -9.113 2.274 1.00 0.00 O ATOM 0 H GLY A 10 1.303 -9.795 0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.086 -10.533 0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.245 -9.087 -0.009 1.00 0.00 H new ATOM 149 N HIS A 11 3.216 -8.148 2.673 1.00 0.00 N ATOM 150 CA HIS A 11 3.592 -7.370 3.862 1.00 0.00 C ATOM 151 C HIS A 11 2.363 -6.658 4.460 1.00 0.00 C ATOM 152 O HIS A 11 1.223 -6.919 4.081 1.00 0.00 O ATOM 153 CB HIS A 11 4.677 -6.333 3.501 1.00 0.00 C ATOM 154 CG HIS A 11 4.403 -5.582 2.237 1.00 0.00 C ATOM 155 ND1 HIS A 11 5.270 -5.416 1.181 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.267 -4.891 1.939 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.660 -4.664 0.256 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.422 -4.381 0.658 1.00 0.00 N ATOM 0 H HIS A 11 2.246 -7.995 2.399 1.00 0.00 H new ATOM 0 HA HIS A 11 3.991 -8.058 4.607 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.772 -5.621 4.321 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.636 -6.843 3.408 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.407 -4.764 2.580 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.104 -4.337 -0.673 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.715 -3.879 0.121 1.00 0.00 H new ATOM 166 N GLN A 12 2.612 -5.726 5.371 1.00 0.00 N ATOM 167 CA GLN A 12 1.663 -4.844 6.034 1.00 0.00 C ATOM 168 C GLN A 12 1.857 -3.388 5.601 1.00 0.00 C ATOM 169 O GLN A 12 2.716 -3.082 4.779 1.00 0.00 O ATOM 170 CB GLN A 12 1.858 -5.087 7.536 1.00 0.00 C ATOM 171 CG GLN A 12 0.625 -5.769 8.152 1.00 0.00 C ATOM 172 CD GLN A 12 0.910 -6.228 9.575 1.00 0.00 C ATOM 173 OE1 GLN A 12 0.920 -7.410 9.895 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.150 -5.318 10.481 1.00 0.00 N ATOM 0 H GLN A 12 3.565 -5.554 5.691 1.00 0.00 H new ATOM 0 HA GLN A 12 0.630 -5.057 5.759 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.739 -5.709 7.695 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.042 -4.138 8.040 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.217 -5.076 8.151 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.335 -6.624 7.541 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.144 -4.330 10.226 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.343 -5.595 11.443 1.00 0.00 H new ATOM 183 N MET A 13 1.028 -2.475 6.105 1.00 0.00 N ATOM 184 CA MET A 13 0.973 -1.094 5.605 1.00 0.00 C ATOM 185 C MET A 13 2.293 -0.349 5.796 1.00 0.00 C ATOM 186 O MET A 13 2.637 0.463 4.942 1.00 0.00 O ATOM 187 CB MET A 13 -0.189 -0.311 6.227 1.00 0.00 C ATOM 188 CG MET A 13 -1.496 -1.085 6.333 1.00 0.00 C ATOM 189 SD MET A 13 -2.140 -1.341 8.000 1.00 0.00 S ATOM 190 CE MET A 13 -3.120 0.173 8.203 1.00 0.00 C ATOM 0 H MET A 13 0.377 -2.666 6.867 1.00 0.00 H new ATOM 0 HA MET A 13 0.796 -1.166 4.532 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.105 0.017 7.224 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.362 0.587 5.634 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.253 -0.560 5.751 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.355 -2.060 5.867 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.589 0.174 9.187 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.469 1.043 8.110 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.891 0.213 7.434 1.00 0.00 H new ATOM 200 N LYS A 14 3.055 -0.682 6.847 1.00 0.00 N ATOM 201 CA LYS A 14 4.445 -0.232 7.075 1.00 0.00 C ATOM 202 C LYS A 14 5.437 -0.595 5.963 1.00 0.00 C ATOM 203 O LYS A 14 6.544 -0.063 5.949 1.00 0.00 O ATOM 204 CB LYS A 14 4.966 -0.815 8.399 1.00 0.00 C ATOM 205 CG LYS A 14 4.294 -0.294 9.677 1.00 0.00 C ATOM 206 CD LYS A 14 4.094 1.226 9.740 1.00 0.00 C ATOM 207 CE LYS A 14 2.806 1.783 9.105 1.00 0.00 C ATOM 208 NZ LYS A 14 1.571 1.148 9.621 1.00 0.00 N ATOM 0 H LYS A 14 2.714 -1.292 7.590 1.00 0.00 H new ATOM 0 HA LYS A 14 4.391 0.856 7.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.849 -1.898 8.367 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.035 -0.612 8.466 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.322 -0.776 9.779 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.894 -0.601 10.534 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.115 1.528 10.787 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.946 1.701 9.254 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.756 2.857 9.286 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.853 1.644 8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.749 1.733 9.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.465 0.203 9.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.631 1.061 10.656 1.00 0.00 H new ATOM 222 N ASP A 15 5.055 -1.496 5.063 1.00 0.00 N ATOM 223 CA ASP A 15 5.858 -1.909 3.908 1.00 0.00 C ATOM 224 C ASP A 15 5.134 -1.700 2.555 1.00 0.00 C ATOM 225 O ASP A 15 5.816 -1.528 1.543 1.00 0.00 O ATOM 226 CB ASP A 15 6.314 -3.361 4.115 1.00 0.00 C ATOM 227 CG ASP A 15 7.798 -3.539 4.461 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.325 -2.819 5.345 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.431 -4.448 3.865 1.00 0.00 O ATOM 0 H ASP A 15 4.155 -1.974 5.115 1.00 0.00 H new ATOM 0 HA ASP A 15 6.735 -1.264 3.848 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.716 -3.802 4.913 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.099 -3.925 3.207 1.00 0.00 H new ATOM 234 N CYS A 16 3.793 -1.656 2.521 1.00 0.00 N ATOM 235 CA CYS A 16 2.995 -1.430 1.311 1.00 0.00 C ATOM 236 C CYS A 16 2.938 0.060 0.977 1.00 0.00 C ATOM 237 O CYS A 16 3.575 0.539 0.031 1.00 0.00 O ATOM 238 CB CYS A 16 1.597 -2.064 1.495 1.00 0.00 C ATOM 239 SG CYS A 16 0.674 -2.257 -0.055 1.00 0.00 S ATOM 0 H CYS A 16 3.221 -1.780 3.357 1.00 0.00 H new ATOM 0 HA CYS A 16 3.464 -1.915 0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.710 -3.041 1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.015 -1.447 2.180 1.00 0.00 H new ATOM 0 HG CYS A 16 0.081 -3.414 -0.066 1.00 0.00 H new ATOM 244 N THR A 17 2.171 0.779 1.805 1.00 0.00 N ATOM 245 CA THR A 17 1.896 2.215 1.712 1.00 0.00 C ATOM 246 C THR A 17 1.463 2.627 0.286 1.00 0.00 C ATOM 247 O THR A 17 1.875 3.657 -0.228 1.00 0.00 O ATOM 248 CB THR A 17 3.010 3.027 2.426 1.00 0.00 C ATOM 249 OG1 THR A 17 2.823 4.414 2.297 1.00 0.00 O ATOM 250 CG2 THR A 17 4.456 2.697 2.070 1.00 0.00 C ATOM 0 H THR A 17 1.700 0.349 2.601 1.00 0.00 H new ATOM 0 HA THR A 17 1.006 2.486 2.280 1.00 0.00 H new ATOM 0 HB THR A 17 2.882 2.702 3.458 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.433 4.611 1.420 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.127 3.339 2.641 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.661 1.653 2.309 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.615 2.863 1.005 1.00 0.00 H new ATOM 258 N GLU A 18 0.621 1.820 -0.390 1.00 0.00 N ATOM 259 CA GLU A 18 0.240 2.055 -1.813 1.00 0.00 C ATOM 260 C GLU A 18 -1.165 2.624 -2.133 1.00 0.00 C ATOM 261 O GLU A 18 -1.543 2.660 -3.304 1.00 0.00 O ATOM 262 CB GLU A 18 0.505 0.795 -2.644 1.00 0.00 C ATOM 263 CG GLU A 18 1.967 0.365 -2.570 1.00 0.00 C ATOM 264 CD GLU A 18 2.507 -0.253 -3.858 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.744 -0.879 -4.639 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.737 -0.157 -4.063 1.00 0.00 O ATOM 0 H GLU A 18 0.186 0.994 0.022 1.00 0.00 H new ATOM 0 HA GLU A 18 0.889 2.885 -2.091 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.131 -0.016 -2.288 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.233 0.981 -3.683 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.576 1.232 -2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.081 -0.355 -1.760 1.00 0.00 H new ATOM 273 N ARG A 19 -1.931 3.096 -1.138 1.00 0.00 N ATOM 274 CA ARG A 19 -3.322 3.611 -1.246 1.00 0.00 C ATOM 275 C ARG A 19 -4.360 2.556 -1.658 1.00 0.00 C ATOM 276 O ARG A 19 -4.813 2.530 -2.823 1.00 0.00 O ATOM 277 CB ARG A 19 -3.393 4.834 -2.190 1.00 0.00 C ATOM 278 CG ARG A 19 -4.608 5.744 -1.948 1.00 0.00 C ATOM 279 CD ARG A 19 -4.688 6.828 -3.033 1.00 0.00 C ATOM 280 NE ARG A 19 -5.353 8.058 -2.569 1.00 0.00 N ATOM 281 CZ ARG A 19 -5.212 9.268 -3.079 1.00 0.00 C ATOM 282 NH1 ARG A 19 -4.499 9.513 -4.139 1.00 0.00 N ATOM 283 NH2 ARG A 19 -5.796 10.277 -2.505 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.782 1.767 -0.802 1.00 0.00 O ATOM 0 H ARG A 19 -1.586 3.135 -0.179 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.590 3.915 -0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.483 5.423 -2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.416 4.482 -3.222 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.522 5.150 -1.950 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.532 6.209 -0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.681 7.071 -3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.226 6.433 -3.895 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.986 7.966 -1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.017 8.752 -4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.422 10.467 -4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.358 10.131 -1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.692 11.215 -2.893 1.00 0.00 H new