USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 212 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 3 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 82:sc= 1.14 USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.0146) USER MOD Single : A 26 LYS NZ :NH3+ -142:sc=-0.00367 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 2 5.405 7.751 1.022 1.00 0.00 N ATOM 25 CA CYS A 2 4.256 7.202 0.306 1.00 0.00 C ATOM 26 C CYS A 2 4.394 7.415 -1.195 1.00 0.00 C ATOM 27 O CYS A 2 4.618 8.532 -1.661 1.00 0.00 O ATOM 28 CB CYS A 2 2.958 7.837 0.816 1.00 0.00 C ATOM 29 SG CYS A 2 1.460 7.351 -0.114 1.00 0.00 S ATOM 0 HA CYS A 2 4.221 6.129 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.823 7.567 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.059 8.922 0.777 1.00 0.00 H new ATOM 34 N GLN A 3 4.250 6.331 -1.946 1.00 0.00 N ATOM 35 CA GLN A 3 4.347 6.389 -3.400 1.00 0.00 C ATOM 36 C GLN A 3 3.020 6.845 -3.996 1.00 0.00 C ATOM 37 O GLN A 3 2.849 8.019 -4.321 1.00 0.00 O ATOM 38 CB GLN A 3 4.752 5.023 -3.970 1.00 0.00 C ATOM 39 CG GLN A 3 6.127 5.019 -4.617 1.00 0.00 C ATOM 40 CD GLN A 3 6.061 5.156 -6.126 1.00 0.00 C ATOM 41 OE1 GLN A 3 5.168 5.810 -6.664 1.00 0.00 O ATOM 42 NE2 GLN A 3 7.012 4.538 -6.817 1.00 0.00 N ATOM 0 H GLN A 3 4.065 5.400 -1.573 1.00 0.00 H new ATOM 0 HA GLN A 3 5.118 7.111 -3.669 1.00 0.00 H new ATOM 0 HB2 GLN A 3 4.734 4.284 -3.169 1.00 0.00 H new ATOM 0 HB3 GLN A 3 4.012 4.712 -4.707 1.00 0.00 H new ATOM 0 HG2 GLN A 3 6.720 5.837 -4.207 1.00 0.00 H new ATOM 0 HG3 GLN A 3 6.642 4.093 -4.362 1.00 0.00 H new ATOM 0 HE21 GLN A 3 7.733 4.007 -6.329 1.00 0.00 H new ATOM 0 HE22 GLN A 3 7.021 4.595 -7.835 1.00 0.00 H new ATOM 51 N LYS A 4 2.078 5.912 -4.123 1.00 0.00 N ATOM 52 CA LYS A 4 0.758 6.220 -4.663 1.00 0.00 C ATOM 53 C LYS A 4 -0.080 4.955 -4.808 1.00 0.00 C ATOM 54 O LYS A 4 -0.461 4.566 -5.912 1.00 0.00 O ATOM 55 CB LYS A 4 0.868 6.945 -6.008 1.00 0.00 C ATOM 56 CG LYS A 4 -0.052 8.152 -6.120 1.00 0.00 C ATOM 57 CD LYS A 4 0.475 9.337 -5.323 1.00 0.00 C ATOM 58 CE LYS A 4 0.153 9.206 -3.841 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.134 10.527 -3.216 1.00 0.00 N ATOM 0 H LYS A 4 2.206 4.935 -3.858 1.00 0.00 H new ATOM 0 HA LYS A 4 0.259 6.884 -3.958 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.899 7.268 -6.155 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.636 6.245 -6.810 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.155 8.435 -7.168 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.047 7.886 -5.762 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.554 9.414 -5.456 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.040 10.258 -5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.708 8.549 -3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.992 8.736 -3.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.348 10.394 -2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.696 11.146 -3.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.950 10.965 -3.689 1.00 0.00 H new ATOM 73 N TRP A 5 -0.369 4.324 -3.676 1.00 0.00 N ATOM 74 CA TRP A 5 -1.171 3.107 -3.656 1.00 0.00 C ATOM 75 C TRP A 5 -0.518 1.996 -4.479 1.00 0.00 C ATOM 76 O TRP A 5 0.219 2.256 -5.428 1.00 0.00 O ATOM 77 CB TRP A 5 -2.583 3.396 -4.174 1.00 0.00 C ATOM 78 CG TRP A 5 -3.451 2.177 -4.276 1.00 0.00 C ATOM 79 CD1 TRP A 5 -3.790 1.325 -3.265 1.00 0.00 C ATOM 80 CD2 TRP A 5 -4.092 1.679 -5.454 1.00 0.00 C ATOM 81 NE1 TRP A 5 -4.601 0.325 -3.745 1.00 0.00 N ATOM 82 CE2 TRP A 5 -4.802 0.520 -5.086 1.00 0.00 C ATOM 83 CE3 TRP A 5 -4.136 2.099 -6.788 1.00 0.00 C ATOM 84 CZ2 TRP A 5 -5.545 -0.221 -6.001 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -4.874 1.362 -7.695 1.00 0.00 C ATOM 86 CH2 TRP A 5 -5.569 0.214 -7.298 1.00 0.00 C ATOM 0 H TRP A 5 -0.058 4.637 -2.756 1.00 0.00 H new ATOM 0 HA TRP A 5 -1.235 2.763 -2.624 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -3.062 4.118 -3.512 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.511 3.863 -5.156 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.468 1.422 -2.239 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.990 -0.439 -3.192 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.603 2.984 -7.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.083 -1.107 -5.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.915 1.677 -8.727 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.136 -0.340 -8.031 1.00 0.00 H new ATOM 97 N MET A 6 -0.813 0.757 -4.098 1.00 0.00 N ATOM 98 CA MET A 6 -0.284 -0.428 -4.773 1.00 0.00 C ATOM 99 C MET A 6 1.178 -0.272 -5.182 1.00 0.00 C ATOM 100 O MET A 6 1.505 -0.230 -6.368 1.00 0.00 O ATOM 101 CB MET A 6 -1.137 -0.765 -5.998 1.00 0.00 C ATOM 102 CG MET A 6 -1.286 0.391 -6.973 1.00 0.00 C ATOM 103 SD MET A 6 -2.152 -0.080 -8.482 1.00 0.00 S ATOM 104 CE MET A 6 -1.104 0.674 -9.724 1.00 0.00 C ATOM 0 H MET A 6 -1.426 0.544 -3.311 1.00 0.00 H new ATOM 0 HA MET A 6 -0.330 -1.247 -4.055 1.00 0.00 H new ATOM 0 HB2 MET A 6 -0.691 -1.613 -6.518 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.127 -1.079 -5.666 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.826 1.203 -6.487 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.298 0.774 -7.230 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.510 0.470 -10.715 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.065 1.751 -9.562 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.098 0.260 -9.652 1.00 0.00 H new ATOM 114 N TRP A 7 2.055 -0.224 -4.188 1.00 0.00 N ATOM 115 CA TRP A 7 3.482 -0.117 -4.431 1.00 0.00 C ATOM 116 C TRP A 7 4.187 -1.345 -3.851 1.00 0.00 C ATOM 117 O TRP A 7 3.701 -1.957 -2.900 1.00 0.00 O ATOM 118 CB TRP A 7 4.046 1.167 -3.809 1.00 0.00 C ATOM 119 CG TRP A 7 5.373 0.955 -3.153 1.00 0.00 C ATOM 120 CD1 TRP A 7 5.618 0.860 -1.820 1.00 0.00 C ATOM 121 CD2 TRP A 7 6.628 0.770 -3.811 1.00 0.00 C ATOM 122 NE1 TRP A 7 6.955 0.627 -1.602 1.00 0.00 N ATOM 123 CE2 TRP A 7 7.595 0.570 -2.811 1.00 0.00 C ATOM 124 CE3 TRP A 7 7.023 0.756 -5.148 1.00 0.00 C ATOM 125 CZ2 TRP A 7 8.937 0.354 -3.110 1.00 0.00 C ATOM 126 CZ3 TRP A 7 8.354 0.540 -5.444 1.00 0.00 C ATOM 127 CH2 TRP A 7 9.296 0.341 -4.429 1.00 0.00 C ATOM 0 H TRP A 7 1.798 -0.258 -3.201 1.00 0.00 H new ATOM 0 HA TRP A 7 3.657 -0.073 -5.506 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.145 1.928 -4.583 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.339 1.551 -3.074 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.872 0.954 -1.045 1.00 0.00 H new ATOM 0 HE1 TRP A 7 7.397 0.515 -0.690 1.00 0.00 H new ATOM 0 HE3 TRP A 7 6.302 0.911 -5.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.667 0.202 -2.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.673 0.524 -6.476 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.330 0.173 -4.693 1.00 0.00 H new ATOM 138 N THR A 8 5.327 -1.703 -4.429 1.00 0.00 N ATOM 139 CA THR A 8 6.088 -2.860 -3.971 1.00 0.00 C ATOM 140 C THR A 8 6.352 -2.807 -2.464 1.00 0.00 C ATOM 141 O THR A 8 7.075 -1.936 -1.981 1.00 0.00 O ATOM 142 CB THR A 8 7.413 -2.957 -4.732 1.00 0.00 C ATOM 143 OG1 THR A 8 7.462 -2.007 -5.781 1.00 0.00 O ATOM 144 CG2 THR A 8 7.651 -4.321 -5.340 1.00 0.00 C ATOM 0 H THR A 8 5.746 -1.208 -5.217 1.00 0.00 H new ATOM 0 HA THR A 8 5.489 -3.748 -4.172 1.00 0.00 H new ATOM 0 HB THR A 8 8.187 -2.764 -3.989 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.721 -1.134 -5.420 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.606 -4.324 -5.865 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.668 -5.073 -4.551 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.850 -4.551 -6.043 1.00 0.00 H new ATOM 152 N CYS A 9 5.771 -3.753 -1.729 1.00 0.00 N ATOM 153 CA CYS A 9 5.952 -3.822 -0.280 1.00 0.00 C ATOM 154 C CYS A 9 7.134 -4.727 0.062 1.00 0.00 C ATOM 155 O CYS A 9 7.284 -5.807 -0.507 1.00 0.00 O ATOM 156 CB CYS A 9 4.670 -4.337 0.393 1.00 0.00 C ATOM 157 SG CYS A 9 4.882 -4.922 2.111 1.00 0.00 S ATOM 0 H CYS A 9 5.171 -4.483 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 9 6.162 -2.820 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.928 -3.539 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.266 -5.153 -0.206 1.00 0.00 H new ATOM 162 N ASP A 10 7.973 -4.279 0.993 1.00 0.00 N ATOM 163 CA ASP A 10 9.139 -5.058 1.399 1.00 0.00 C ATOM 164 C ASP A 10 9.674 -4.581 2.746 1.00 0.00 C ATOM 165 O ASP A 10 8.995 -3.857 3.474 1.00 0.00 O ATOM 166 CB ASP A 10 10.234 -4.960 0.335 1.00 0.00 C ATOM 167 CG ASP A 10 10.933 -6.286 0.102 1.00 0.00 C ATOM 168 OD1 ASP A 10 11.281 -6.956 1.097 1.00 0.00 O ATOM 169 OD2 ASP A 10 11.132 -6.654 -1.075 1.00 0.00 O ATOM 0 H ASP A 10 7.868 -3.387 1.477 1.00 0.00 H new ATOM 0 HA ASP A 10 8.833 -6.099 1.503 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.797 -4.613 -0.601 1.00 0.00 H new ATOM 0 HB3 ASP A 10 10.968 -4.214 0.640 1.00 0.00 H new ATOM 174 N GLU A 11 10.899 -4.991 3.072 1.00 0.00 N ATOM 175 CA GLU A 11 11.528 -4.604 4.331 1.00 0.00 C ATOM 176 C GLU A 11 11.438 -3.097 4.543 1.00 0.00 C ATOM 177 O GLU A 11 11.253 -2.627 5.665 1.00 0.00 O ATOM 178 CB GLU A 11 12.992 -5.048 4.352 1.00 0.00 C ATOM 179 CG GLU A 11 13.198 -6.489 3.911 1.00 0.00 C ATOM 180 CD GLU A 11 13.675 -6.596 2.476 1.00 0.00 C ATOM 181 OE1 GLU A 11 13.478 -5.629 1.711 1.00 0.00 O ATOM 182 OE2 GLU A 11 14.245 -7.648 2.118 1.00 0.00 O ATOM 0 H GLU A 11 11.474 -5.591 2.481 1.00 0.00 H new ATOM 0 HA GLU A 11 10.994 -5.099 5.142 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.571 -4.392 3.702 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.385 -4.926 5.361 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.925 -6.966 4.568 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.262 -7.036 4.021 1.00 0.00 H new ATOM 189 N GLU A 12 11.562 -2.346 3.455 1.00 0.00 N ATOM 190 CA GLU A 12 11.485 -0.892 3.518 1.00 0.00 C ATOM 191 C GLU A 12 10.671 -0.345 2.352 1.00 0.00 C ATOM 192 O GLU A 12 11.176 -0.209 1.237 1.00 0.00 O ATOM 193 CB GLU A 12 12.890 -0.286 3.506 1.00 0.00 C ATOM 194 CG GLU A 12 13.663 -0.515 4.794 1.00 0.00 C ATOM 195 CD GLU A 12 14.986 0.226 4.820 1.00 0.00 C ATOM 196 OE1 GLU A 12 15.881 -0.130 4.026 1.00 0.00 O ATOM 197 OE2 GLU A 12 15.125 1.163 5.635 1.00 0.00 O ATOM 0 H GLU A 12 11.716 -2.720 2.519 1.00 0.00 H new ATOM 0 HA GLU A 12 10.988 -0.616 4.448 1.00 0.00 H new ATOM 0 HB2 GLU A 12 13.452 -0.710 2.674 1.00 0.00 H new ATOM 0 HB3 GLU A 12 12.813 0.786 3.324 1.00 0.00 H new ATOM 0 HG2 GLU A 12 13.055 -0.195 5.640 1.00 0.00 H new ATOM 0 HG3 GLU A 12 13.846 -1.582 4.919 1.00 0.00 H new ATOM 204 N ARG A 13 9.408 -0.034 2.618 1.00 0.00 N ATOM 205 CA ARG A 13 8.515 0.496 1.598 1.00 0.00 C ATOM 206 C ARG A 13 8.280 1.995 1.812 1.00 0.00 C ATOM 207 O ARG A 13 8.445 2.507 2.919 1.00 0.00 O ATOM 208 CB ARG A 13 7.192 -0.290 1.615 1.00 0.00 C ATOM 209 CG ARG A 13 5.934 0.566 1.582 1.00 0.00 C ATOM 210 CD ARG A 13 4.709 -0.234 1.990 1.00 0.00 C ATOM 211 NE ARG A 13 3.996 -0.804 0.843 1.00 0.00 N ATOM 212 CZ ARG A 13 2.814 -1.399 0.941 1.00 0.00 C ATOM 213 NH1 ARG A 13 2.180 -1.435 2.104 1.00 0.00 N ATOM 214 NH2 ARG A 13 2.252 -1.939 -0.130 1.00 0.00 N ATOM 0 H ARG A 13 8.979 -0.141 3.537 1.00 0.00 H new ATOM 0 HA ARG A 13 8.975 0.377 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.177 -0.965 0.759 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.167 -0.911 2.511 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.054 1.418 2.252 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.791 0.967 0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.012 -1.039 2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.031 0.409 2.551 1.00 0.00 H new ATOM 0 HE ARG A 13 4.431 -0.740 -0.078 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.600 -1.004 2.928 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.272 -1.893 2.176 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.728 -1.898 -1.031 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.343 -2.396 -0.053 1.00 0.00 H new ATOM 228 N LYS A 14 7.900 2.688 0.743 1.00 0.00 N ATOM 229 CA LYS A 14 7.646 4.124 0.807 1.00 0.00 C ATOM 230 C LYS A 14 6.178 4.413 1.092 1.00 0.00 C ATOM 231 O LYS A 14 5.851 5.402 1.743 1.00 0.00 O ATOM 232 CB LYS A 14 8.061 4.794 -0.505 1.00 0.00 C ATOM 233 CG LYS A 14 9.543 4.661 -0.818 1.00 0.00 C ATOM 234 CD LYS A 14 9.915 3.226 -1.157 1.00 0.00 C ATOM 235 CE LYS A 14 11.056 3.169 -2.160 1.00 0.00 C ATOM 236 NZ LYS A 14 11.933 1.986 -1.938 1.00 0.00 N ATOM 0 H LYS A 14 7.761 2.277 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 14 8.240 4.532 1.625 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.486 4.359 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.802 5.852 -0.460 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.799 5.311 -1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.128 4.997 0.038 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.202 2.699 -0.247 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.045 2.710 -1.564 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.649 3.135 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.650 4.080 -2.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.522 1.828 -2.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.545 2.157 -1.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.345 1.146 -1.764 1.00 0.00 H new ATOM 250 N CYS A 15 5.305 3.540 0.592 1.00 0.00 N ATOM 251 CA CYS A 15 3.854 3.676 0.769 1.00 0.00 C ATOM 252 C CYS A 15 3.497 4.367 2.084 1.00 0.00 C ATOM 253 O CYS A 15 4.193 4.218 3.089 1.00 0.00 O ATOM 254 CB CYS A 15 3.180 2.304 0.714 1.00 0.00 C ATOM 255 SG CYS A 15 1.917 2.139 -0.586 1.00 0.00 S ATOM 0 H CYS A 15 5.580 2.719 0.053 1.00 0.00 H new ATOM 0 HA CYS A 15 3.490 4.299 -0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.945 1.543 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.718 2.100 1.680 1.00 0.00 H new ATOM 260 N CYS A 16 2.406 5.124 2.063 1.00 0.00 N ATOM 261 CA CYS A 16 1.951 5.842 3.251 1.00 0.00 C ATOM 262 C CYS A 16 1.396 4.872 4.293 1.00 0.00 C ATOM 263 O CYS A 16 1.055 3.733 3.977 1.00 0.00 O ATOM 264 CB CYS A 16 0.902 6.916 2.903 1.00 0.00 C ATOM 265 SG CYS A 16 0.093 6.735 1.273 1.00 0.00 S ATOM 0 H CYS A 16 1.820 5.257 1.239 1.00 0.00 H new ATOM 0 HA CYS A 16 2.818 6.350 3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.131 6.908 3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.383 7.894 2.943 1.00 0.00 H new ATOM 270 N GLU A 17 1.323 5.332 5.539 1.00 0.00 N ATOM 271 CA GLU A 17 0.830 4.510 6.641 1.00 0.00 C ATOM 272 C GLU A 17 -0.644 4.142 6.471 1.00 0.00 C ATOM 273 O GLU A 17 -1.152 3.265 7.170 1.00 0.00 O ATOM 274 CB GLU A 17 1.030 5.239 7.971 1.00 0.00 C ATOM 275 CG GLU A 17 0.695 4.389 9.186 1.00 0.00 C ATOM 276 CD GLU A 17 1.468 4.807 10.420 1.00 0.00 C ATOM 277 OE1 GLU A 17 2.696 4.577 10.458 1.00 0.00 O ATOM 278 OE2 GLU A 17 0.848 5.365 11.350 1.00 0.00 O ATOM 0 H GLU A 17 1.601 6.275 5.812 1.00 0.00 H new ATOM 0 HA GLU A 17 1.405 3.584 6.637 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.066 5.569 8.043 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.409 6.135 7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.373 4.459 9.390 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.910 3.344 8.964 1.00 0.00 H new ATOM 285 N GLY A 18 -1.331 4.812 5.551 1.00 0.00 N ATOM 286 CA GLY A 18 -2.739 4.527 5.330 1.00 0.00 C ATOM 287 C GLY A 18 -2.965 3.445 4.289 1.00 0.00 C ATOM 288 O GLY A 18 -3.881 3.547 3.473 1.00 0.00 O ATOM 0 H GLY A 18 -0.941 5.544 4.957 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.195 4.220 6.271 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.244 5.440 5.014 1.00 0.00 H new ATOM 292 N LEU A 19 -2.131 2.410 4.315 1.00 0.00 N ATOM 293 CA LEU A 19 -2.245 1.311 3.363 1.00 0.00 C ATOM 294 C LEU A 19 -1.710 0.009 3.963 1.00 0.00 C ATOM 295 O LEU A 19 -0.861 0.028 4.854 1.00 0.00 O ATOM 296 CB LEU A 19 -1.481 1.645 2.080 1.00 0.00 C ATOM 297 CG LEU A 19 -1.953 2.902 1.345 1.00 0.00 C ATOM 298 CD1 LEU A 19 -0.883 3.395 0.384 1.00 0.00 C ATOM 299 CD2 LEU A 19 -3.251 2.627 0.600 1.00 0.00 C ATOM 0 H LEU A 19 -1.369 2.310 4.985 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.300 1.173 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.426 1.763 2.326 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.557 0.796 1.400 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.136 3.682 2.084 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.238 4.289 -0.128 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.024 3.632 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.667 2.618 -0.349 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.572 3.531 0.083 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.092 1.831 -0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.020 2.322 1.310 1.00 0.00 H new ATOM 311 N VAL A 20 -2.210 -1.121 3.465 1.00 0.00 N ATOM 312 CA VAL A 20 -1.779 -2.432 3.948 1.00 0.00 C ATOM 313 C VAL A 20 -0.570 -2.932 3.163 1.00 0.00 C ATOM 314 O VAL A 20 -0.366 -2.543 2.013 1.00 0.00 O ATOM 315 CB VAL A 20 -2.911 -3.471 3.842 1.00 0.00 C ATOM 316 CG1 VAL A 20 -2.511 -4.769 4.526 1.00 0.00 C ATOM 317 CG2 VAL A 20 -4.198 -2.921 4.437 1.00 0.00 C ATOM 0 H VAL A 20 -2.914 -1.155 2.727 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.507 -2.311 4.996 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.087 -3.683 2.787 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.323 -5.491 4.441 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.617 -5.171 4.049 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.305 -4.577 5.579 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.986 -3.669 4.353 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.038 -2.678 5.488 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.493 -2.021 3.897 1.00 0.00 H new ATOM 327 N CYS A 21 0.238 -3.787 3.789 1.00 0.00 N ATOM 328 CA CYS A 21 1.433 -4.322 3.138 1.00 0.00 C ATOM 329 C CYS A 21 1.253 -5.782 2.734 1.00 0.00 C ATOM 330 O CYS A 21 1.251 -6.679 3.576 1.00 0.00 O ATOM 331 CB CYS A 21 2.653 -4.183 4.052 1.00 0.00 C ATOM 332 SG CYS A 21 4.104 -3.428 3.246 1.00 0.00 S ATOM 0 H CYS A 21 0.088 -4.122 4.741 1.00 0.00 H new ATOM 0 HA CYS A 21 1.594 -3.739 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.378 -3.581 4.918 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.930 -5.170 4.424 1.00 0.00 H new ATOM 337 N ARG A 22 1.117 -6.005 1.432 1.00 0.00 N ATOM 338 CA ARG A 22 0.954 -7.334 0.882 1.00 0.00 C ATOM 339 C ARG A 22 1.073 -7.276 -0.634 1.00 0.00 C ATOM 340 O ARG A 22 0.122 -6.906 -1.319 1.00 0.00 O ATOM 341 CB ARG A 22 -0.397 -7.908 1.276 1.00 0.00 C ATOM 342 CG ARG A 22 -0.535 -9.356 0.881 1.00 0.00 C ATOM 343 CD ARG A 22 -1.532 -10.088 1.763 1.00 0.00 C ATOM 344 NE ARG A 22 -2.407 -10.965 0.989 1.00 0.00 N ATOM 345 CZ ARG A 22 -3.289 -10.528 0.092 1.00 0.00 C ATOM 346 NH1 ARG A 22 -3.416 -9.229 -0.146 1.00 0.00 N ATOM 347 NH2 ARG A 22 -4.046 -11.393 -0.568 1.00 0.00 N ATOM 0 H ARG A 22 1.117 -5.264 0.731 1.00 0.00 H new ATOM 0 HA ARG A 22 1.735 -7.981 1.281 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.531 -7.812 2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.189 -7.327 0.804 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.854 -9.420 -0.159 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.437 -9.845 0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.994 -10.677 2.506 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.136 -9.362 2.307 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.338 -11.971 1.145 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.836 -8.559 0.359 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.093 -8.900 -0.834 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.953 -12.393 -0.389 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.722 -11.059 -1.255 1.00 0.00 H new ATOM 361 N LEU A 23 2.253 -7.623 -1.147 1.00 0.00 N ATOM 362 CA LEU A 23 2.510 -7.587 -2.586 1.00 0.00 C ATOM 363 C LEU A 23 2.514 -6.144 -3.088 1.00 0.00 C ATOM 364 O LEU A 23 3.522 -5.653 -3.596 1.00 0.00 O ATOM 365 CB LEU A 23 1.471 -8.413 -3.352 1.00 0.00 C ATOM 366 CG LEU A 23 1.599 -9.928 -3.185 1.00 0.00 C ATOM 367 CD1 LEU A 23 2.897 -10.426 -3.802 1.00 0.00 C ATOM 368 CD2 LEU A 23 1.524 -10.310 -1.715 1.00 0.00 C ATOM 0 H LEU A 23 3.047 -7.933 -0.586 1.00 0.00 H new ATOM 0 HA LEU A 23 3.491 -8.026 -2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.476 -8.109 -3.027 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.547 -8.172 -4.412 1.00 0.00 H new ATOM 0 HG LEU A 23 0.768 -10.403 -3.706 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.970 -11.506 -3.673 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.910 -10.186 -4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.742 -9.944 -3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.617 -11.391 -1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.334 -9.824 -1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.567 -9.988 -1.304 1.00 0.00 H new ATOM 380 N TRP A 24 1.381 -5.467 -2.927 1.00 0.00 N ATOM 381 CA TRP A 24 1.242 -4.078 -3.342 1.00 0.00 C ATOM 382 C TRP A 24 0.151 -3.397 -2.519 1.00 0.00 C ATOM 383 O TRP A 24 -0.894 -3.990 -2.249 1.00 0.00 O ATOM 384 CB TRP A 24 0.906 -3.992 -4.832 1.00 0.00 C ATOM 385 CG TRP A 24 -0.398 -4.639 -5.187 1.00 0.00 C ATOM 386 CD1 TRP A 24 -1.649 -4.200 -4.862 1.00 0.00 C ATOM 387 CD2 TRP A 24 -0.579 -5.843 -5.939 1.00 0.00 C ATOM 388 NE1 TRP A 24 -2.597 -5.059 -5.365 1.00 0.00 N ATOM 389 CE2 TRP A 24 -1.965 -6.076 -6.031 1.00 0.00 C ATOM 390 CE3 TRP A 24 0.297 -6.748 -6.544 1.00 0.00 C ATOM 391 CZ2 TRP A 24 -2.492 -7.175 -6.703 1.00 0.00 C ATOM 392 CZ3 TRP A 24 -0.228 -7.838 -7.212 1.00 0.00 C ATOM 393 CH2 TRP A 24 -1.611 -8.043 -7.288 1.00 0.00 C ATOM 0 H TRP A 24 0.540 -5.864 -2.508 1.00 0.00 H new ATOM 0 HA TRP A 24 2.190 -3.568 -3.172 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.876 -2.944 -5.130 1.00 0.00 H new ATOM 0 HB3 TRP A 24 1.705 -4.463 -5.405 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -1.863 -3.308 -4.293 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -3.606 -4.956 -5.260 1.00 0.00 H new ATOM 0 HE3 TRP A 24 1.365 -6.598 -6.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -3.558 -7.337 -6.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 0.440 -8.544 -7.683 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -1.990 -8.904 -7.819 1.00 0.00 H new ATOM 404 N CYS A 25 0.401 -2.153 -2.113 1.00 0.00 N ATOM 405 CA CYS A 25 -0.558 -1.390 -1.310 1.00 0.00 C ATOM 406 C CYS A 25 -1.991 -1.587 -1.804 1.00 0.00 C ATOM 407 O CYS A 25 -2.281 -1.414 -2.987 1.00 0.00 O ATOM 408 CB CYS A 25 -0.207 0.100 -1.332 1.00 0.00 C ATOM 409 SG CYS A 25 0.716 0.668 0.127 1.00 0.00 S ATOM 0 H CYS A 25 1.262 -1.649 -2.327 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.496 -1.763 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.381 0.310 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.128 0.678 -1.414 1.00 0.00 H new ATOM 414 N LYS A 26 -2.880 -1.949 -0.885 1.00 0.00 N ATOM 415 CA LYS A 26 -4.282 -2.167 -1.220 1.00 0.00 C ATOM 416 C LYS A 26 -5.168 -1.120 -0.553 1.00 0.00 C ATOM 417 O LYS A 26 -4.857 -0.629 0.532 1.00 0.00 O ATOM 418 CB LYS A 26 -4.718 -3.569 -0.792 1.00 0.00 C ATOM 419 CG LYS A 26 -4.063 -4.682 -1.594 1.00 0.00 C ATOM 420 CD LYS A 26 -3.915 -5.950 -0.769 1.00 0.00 C ATOM 421 CE LYS A 26 -5.266 -6.483 -0.321 1.00 0.00 C ATOM 422 NZ LYS A 26 -5.215 -7.034 1.062 1.00 0.00 N ATOM 0 H LYS A 26 -2.654 -2.098 0.098 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.391 -2.075 -2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.483 -3.707 0.264 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.800 -3.650 -0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.660 -4.892 -2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.082 -4.355 -1.939 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.399 -6.710 -1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.295 -5.747 0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.005 -5.683 -0.366 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.596 -7.261 -1.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.813 -7.883 1.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.234 -7.285 1.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.562 -6.320 1.733 1.00 0.00 H new ATOM 436 N ARG A 27 -6.275 -0.784 -1.209 1.00 0.00 N ATOM 437 CA ARG A 27 -7.206 0.206 -0.677 1.00 0.00 C ATOM 438 C ARG A 27 -8.393 -0.473 -0.001 1.00 0.00 C ATOM 439 O ARG A 27 -8.465 -1.700 0.066 1.00 0.00 O ATOM 440 CB ARG A 27 -7.699 1.133 -1.792 1.00 0.00 C ATOM 441 CG ARG A 27 -7.991 0.421 -3.104 1.00 0.00 C ATOM 442 CD ARG A 27 -8.974 -0.723 -2.913 1.00 0.00 C ATOM 443 NE ARG A 27 -9.713 -1.022 -4.137 1.00 0.00 N ATOM 444 CZ ARG A 27 -9.231 -1.760 -5.134 1.00 0.00 C ATOM 445 NH1 ARG A 27 -8.011 -2.277 -5.057 1.00 0.00 N ATOM 446 NH2 ARG A 27 -9.972 -1.983 -6.212 1.00 0.00 N ATOM 0 H ARG A 27 -6.549 -1.182 -2.108 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.676 0.800 0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.604 1.639 -1.456 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.949 1.904 -1.968 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.396 1.133 -3.823 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.062 0.037 -3.525 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.435 -1.613 -2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.676 -0.468 -2.119 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.655 -0.642 -4.233 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.437 -2.110 -4.230 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.647 -2.842 -5.824 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.911 -1.589 -6.276 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.603 -2.549 -6.976 1.00 0.00 H new