USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 237 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc=-0.00585 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0556 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.285 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= -0.313 (180deg=-0.488) USER MOD Single : A 15 ASN : amide:sc= -5.78! C(o=-5.8!,f=-5.9!) USER MOD Single : A 16 THR OG1 : rot -63:sc= 1.2 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 140:sc= -0.28 (180deg=-1.02) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.000 0.194 9.479 1.00 15.00 N ATOM 2 CA GLU A 1 6.372 1.499 9.834 1.00 15.00 C ATOM 3 C GLU A 1 4.993 1.623 9.182 1.00 15.00 C ATOM 4 O GLU A 1 4.692 2.602 8.529 1.00 15.00 O ATOM 5 CB GLU A 1 7.324 2.559 9.280 1.00 15.00 C ATOM 6 CG GLU A 1 8.445 2.814 10.288 1.00 15.00 C ATOM 7 CD GLU A 1 9.781 2.369 9.689 1.00 15.00 C ATOM 8 OE1 GLU A 1 9.868 2.301 8.473 1.00 15.00 O ATOM 9 OE2 GLU A 1 10.693 2.105 10.454 1.00 15.00 O ATOM 0 H1 GLU A 1 7.935 0.125 9.929 1.00 15.00 H new ATOM 0 H2 GLU A 1 6.396 -0.584 9.814 1.00 15.00 H new ATOM 0 H3 GLU A 1 7.107 0.130 8.447 1.00 15.00 H new ATOM 0 HA GLU A 1 6.222 1.604 10.909 1.00 15.00 H new ATOM 0 HB2 GLU A 1 7.743 2.226 8.330 1.00 15.00 H new ATOM 0 HB3 GLU A 1 6.781 3.483 9.082 1.00 15.00 H new ATOM 0 HG2 GLU A 1 8.484 3.873 10.544 1.00 15.00 H new ATOM 0 HG3 GLU A 1 8.249 2.269 11.212 1.00 15.00 H new ATOM 18 N VAL A 2 4.152 0.640 9.352 1.00 15.00 N ATOM 19 CA VAL A 2 2.796 0.711 8.738 1.00 15.00 C ATOM 20 C VAL A 2 1.716 0.703 9.824 1.00 15.00 C ATOM 21 O VAL A 2 1.983 0.458 10.984 1.00 15.00 O ATOM 22 CB VAL A 2 2.680 -0.538 7.865 1.00 15.00 C ATOM 23 CG1 VAL A 2 1.395 -0.464 7.039 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.879 -0.624 6.919 1.00 15.00 C ATOM 0 H VAL A 2 4.344 -0.207 9.888 1.00 15.00 H new ATOM 0 HA VAL A 2 2.661 1.625 8.160 1.00 15.00 H new ATOM 0 HB VAL A 2 2.659 -1.420 8.505 1.00 15.00 H new ATOM 0 HG11 VAL A 2 1.311 -1.354 6.416 1.00 15.00 H new ATOM 0 HG12 VAL A 2 0.536 -0.407 7.707 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.421 0.422 6.404 1.00 15.00 H new ATOM 0 HG21 VAL A 2 3.790 -1.516 6.299 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.903 0.260 6.281 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.799 -0.677 7.501 1.00 15.00 H new ATOM 34 N THR A 3 0.496 0.967 9.447 1.00 15.00 N ATOM 35 CA THR A 3 -0.619 0.975 10.436 1.00 15.00 C ATOM 36 C THR A 3 -1.952 1.041 9.689 1.00 15.00 C ATOM 37 O THR A 3 -2.609 2.063 9.657 1.00 15.00 O ATOM 38 CB THR A 3 -0.404 2.240 11.270 1.00 15.00 C ATOM 39 OG1 THR A 3 -1.495 2.406 12.165 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.310 3.453 10.343 1.00 15.00 C ATOM 0 H THR A 3 0.221 1.179 8.488 1.00 15.00 H new ATOM 0 HA THR A 3 -0.637 0.083 11.062 1.00 15.00 H new ATOM 0 HB THR A 3 0.521 2.149 11.839 1.00 15.00 H new ATOM 0 HG1 THR A 3 -1.358 3.215 12.701 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.157 4.354 10.937 1.00 15.00 H new ATOM 0 HG22 THR A 3 0.528 3.323 9.658 1.00 15.00 H new ATOM 0 HG23 THR A 3 -1.234 3.547 9.772 1.00 15.00 H new ATOM 48 N CYS A 4 -2.346 -0.038 9.069 1.00 15.00 N ATOM 49 CA CYS A 4 -3.625 -0.033 8.306 1.00 15.00 C ATOM 50 C CYS A 4 -4.267 -1.422 8.322 1.00 15.00 C ATOM 51 O CYS A 4 -3.723 -2.364 8.863 1.00 15.00 O ATOM 52 CB CYS A 4 -3.219 0.344 6.879 1.00 15.00 C ATOM 53 SG CYS A 4 -1.826 -0.693 6.358 1.00 15.00 S ATOM 0 H CYS A 4 -1.837 -0.922 9.058 1.00 15.00 H new ATOM 0 HA CYS A 4 -4.355 0.656 8.730 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -4.062 0.208 6.201 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -2.940 1.397 6.834 1.00 15.00 H new ATOM 58 N GLU A 5 -5.417 -1.557 7.722 1.00 15.00 N ATOM 59 CA GLU A 5 -6.089 -2.885 7.689 1.00 15.00 C ATOM 60 C GLU A 5 -5.620 -3.666 6.460 1.00 15.00 C ATOM 61 O GLU A 5 -5.270 -3.084 5.454 1.00 15.00 O ATOM 62 CB GLU A 5 -7.582 -2.574 7.590 1.00 15.00 C ATOM 63 CG GLU A 5 -8.255 -2.882 8.929 1.00 15.00 C ATOM 64 CD GLU A 5 -7.568 -2.086 10.040 1.00 15.00 C ATOM 65 OE1 GLU A 5 -7.876 -0.914 10.180 1.00 15.00 O ATOM 66 OE2 GLU A 5 -6.746 -2.663 10.732 1.00 15.00 O ATOM 0 H GLU A 5 -5.920 -0.804 7.253 1.00 15.00 H new ATOM 0 HA GLU A 5 -5.862 -3.491 8.566 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.730 -1.526 7.329 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -8.037 -3.168 6.797 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -9.313 -2.625 8.884 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -8.195 -3.949 9.141 1.00 15.00 H new ATOM 73 N PRO A 6 -5.626 -4.964 6.582 1.00 15.00 N ATOM 74 CA PRO A 6 -5.188 -5.830 5.460 1.00 15.00 C ATOM 75 C PRO A 6 -6.219 -5.800 4.327 1.00 15.00 C ATOM 76 O PRO A 6 -7.258 -6.426 4.399 1.00 15.00 O ATOM 77 CB PRO A 6 -5.103 -7.217 6.093 1.00 15.00 C ATOM 78 CG PRO A 6 -6.030 -7.165 7.265 1.00 15.00 C ATOM 79 CD PRO A 6 -6.037 -5.740 7.756 1.00 15.00 C ATOM 0 HA PRO A 6 -4.245 -5.515 5.014 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -5.402 -7.992 5.387 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -4.084 -7.447 6.405 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -7.033 -7.479 6.978 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -5.697 -7.843 8.051 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -7.025 -5.442 8.106 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -5.348 -5.600 8.589 1.00 15.00 H new ATOM 87 N GLY A 7 -5.938 -5.070 3.280 1.00 15.00 N ATOM 88 CA GLY A 7 -6.898 -4.992 2.140 1.00 15.00 C ATOM 89 C GLY A 7 -7.437 -3.564 2.024 1.00 15.00 C ATOM 90 O GLY A 7 -8.627 -3.348 1.903 1.00 15.00 O ATOM 0 H GLY A 7 -5.084 -4.524 3.165 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.403 -5.282 1.213 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.720 -5.691 2.294 1.00 15.00 H new ATOM 94 N THR A 8 -6.571 -2.587 2.064 1.00 15.00 N ATOM 95 CA THR A 8 -7.037 -1.171 1.959 1.00 15.00 C ATOM 96 C THR A 8 -5.992 -0.310 1.241 1.00 15.00 C ATOM 97 O THR A 8 -6.330 0.610 0.524 1.00 15.00 O ATOM 98 CB THR A 8 -7.210 -0.704 3.405 1.00 15.00 C ATOM 99 OG1 THR A 8 -8.257 -1.444 4.015 1.00 15.00 O ATOM 100 CG2 THR A 8 -7.555 0.786 3.424 1.00 15.00 C ATOM 0 H THR A 8 -5.563 -2.706 2.165 1.00 15.00 H new ATOM 0 HA THR A 8 -7.960 -1.087 1.385 1.00 15.00 H new ATOM 0 HB THR A 8 -6.282 -0.865 3.954 1.00 15.00 H new ATOM 0 HG1 THR A 8 -8.369 -1.148 4.943 1.00 15.00 H new ATOM 0 HG21 THR A 8 -7.678 1.118 4.455 1.00 15.00 H new ATOM 0 HG22 THR A 8 -6.750 1.352 2.954 1.00 15.00 H new ATOM 0 HG23 THR A 8 -8.483 0.952 2.876 1.00 15.00 H new ATOM 108 N THR A 9 -4.733 -0.603 1.435 1.00 15.00 N ATOM 109 CA THR A 9 -3.649 0.190 0.776 1.00 15.00 C ATOM 110 C THR A 9 -3.960 1.690 0.827 1.00 15.00 C ATOM 111 O THR A 9 -4.889 2.124 1.479 1.00 15.00 O ATOM 112 CB THR A 9 -3.595 -0.315 -0.672 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.420 0.178 -1.301 1.00 15.00 O ATOM 114 CG2 THR A 9 -4.821 0.163 -1.449 1.00 15.00 C ATOM 0 H THR A 9 -4.405 -1.365 2.028 1.00 15.00 H new ATOM 0 HA THR A 9 -2.691 0.062 1.280 1.00 15.00 H new ATOM 0 HB THR A 9 -3.583 -1.405 -0.664 1.00 15.00 H new ATOM 0 HG1 THR A 9 -2.384 -0.145 -2.225 1.00 15.00 H new ATOM 0 HG21 THR A 9 -4.768 -0.203 -2.474 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.725 -0.219 -0.974 1.00 15.00 H new ATOM 0 HG23 THR A 9 -4.846 1.253 -1.454 1.00 15.00 H new ATOM 122 N PHE A 10 -3.177 2.489 0.155 1.00 15.00 N ATOM 123 CA PHE A 10 -3.419 3.962 0.171 1.00 15.00 C ATOM 124 C PHE A 10 -2.292 4.692 -0.564 1.00 15.00 C ATOM 125 O PHE A 10 -1.478 4.083 -1.229 1.00 15.00 O ATOM 126 CB PHE A 10 -3.446 4.359 1.652 1.00 15.00 C ATOM 127 CG PHE A 10 -2.371 3.615 2.414 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.039 4.040 2.348 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.711 2.501 3.191 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.047 3.352 3.058 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.721 1.813 3.900 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.388 2.238 3.834 1.00 15.00 C ATOM 0 H PHE A 10 -2.380 2.187 -0.405 1.00 15.00 H new ATOM 0 HA PHE A 10 -4.350 4.227 -0.331 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.294 5.434 1.750 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.424 4.136 2.078 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -0.776 4.899 1.749 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.739 2.173 3.243 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.980 3.681 3.007 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.984 0.954 4.499 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.376 1.707 4.382 1.00 15.00 H new ATOM 142 N LYS A 11 -2.241 5.992 -0.459 1.00 15.00 N ATOM 143 CA LYS A 11 -1.169 6.754 -1.163 1.00 15.00 C ATOM 144 C LYS A 11 -0.089 7.205 -0.176 1.00 15.00 C ATOM 145 O LYS A 11 -0.323 8.032 0.683 1.00 15.00 O ATOM 146 CB LYS A 11 -1.876 7.964 -1.773 1.00 15.00 C ATOM 147 CG LYS A 11 -1.829 7.868 -3.300 1.00 15.00 C ATOM 148 CD LYS A 11 -3.147 8.379 -3.885 1.00 15.00 C ATOM 149 CE LYS A 11 -3.340 7.802 -5.290 1.00 15.00 C ATOM 150 NZ LYS A 11 -2.829 8.856 -6.211 1.00 15.00 N ATOM 0 H LYS A 11 -2.894 6.559 0.082 1.00 15.00 H new ATOM 0 HA LYS A 11 -0.668 6.148 -1.918 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -2.911 8.004 -1.432 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -1.396 8.884 -1.441 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -0.996 8.455 -3.686 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -1.660 6.835 -3.605 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -3.979 8.088 -3.243 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -3.141 9.468 -3.925 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -2.790 6.869 -5.413 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -4.389 7.581 -5.486 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -2.927 8.535 -7.195 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -3.376 9.730 -6.076 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -1.826 9.040 -6.006 1.00 15.00 H new ATOM 164 N ASP A 12 1.095 6.671 -0.300 1.00 15.00 N ATOM 165 CA ASP A 12 2.198 7.070 0.620 1.00 15.00 C ATOM 166 C ASP A 12 3.377 7.608 -0.195 1.00 15.00 C ATOM 167 O ASP A 12 3.644 7.144 -1.285 1.00 15.00 O ATOM 168 CB ASP A 12 2.588 5.786 1.353 1.00 15.00 C ATOM 169 CG ASP A 12 2.683 6.062 2.855 1.00 15.00 C ATOM 170 OD1 ASP A 12 2.237 7.118 3.274 1.00 15.00 O ATOM 171 OD2 ASP A 12 3.198 5.212 3.563 1.00 15.00 O ATOM 0 H ASP A 12 1.347 5.974 -1.001 1.00 15.00 H new ATOM 0 HA ASP A 12 1.902 7.855 1.316 1.00 15.00 H new ATOM 0 HB2 ASP A 12 1.849 5.007 1.162 1.00 15.00 H new ATOM 0 HB3 ASP A 12 3.543 5.418 0.979 1.00 15.00 H new ATOM 176 N LYS A 13 4.075 8.588 0.323 1.00 15.00 N ATOM 177 CA LYS A 13 5.235 9.171 -0.421 1.00 15.00 C ATOM 178 C LYS A 13 4.925 9.235 -1.921 1.00 15.00 C ATOM 179 O LYS A 13 3.791 9.418 -2.317 1.00 15.00 O ATOM 180 CB LYS A 13 6.408 8.234 -0.137 1.00 15.00 C ATOM 181 CG LYS A 13 6.111 6.854 -0.710 1.00 15.00 C ATOM 182 CD LYS A 13 7.392 6.017 -0.717 1.00 15.00 C ATOM 183 CE LYS A 13 7.273 4.904 -1.760 1.00 15.00 C ATOM 184 NZ LYS A 13 8.082 3.779 -1.213 1.00 15.00 N ATOM 0 H LYS A 13 3.891 9.011 1.233 1.00 15.00 H new ATOM 0 HA LYS A 13 5.458 10.191 -0.108 1.00 15.00 H new ATOM 0 HB2 LYS A 13 7.321 8.634 -0.579 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.578 8.164 0.937 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.344 6.359 -0.115 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.719 6.946 -1.723 1.00 15.00 H new ATOM 0 HD2 LYS A 13 8.250 6.650 -0.942 1.00 15.00 H new ATOM 0 HD3 LYS A 13 7.563 5.587 0.270 1.00 15.00 H new ATOM 0 HE2 LYS A 13 6.234 4.609 -1.906 1.00 15.00 H new ATOM 0 HE3 LYS A 13 7.652 5.228 -2.729 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 8.206 3.052 -1.946 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 9.014 4.133 -0.916 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 7.592 3.365 -0.394 1.00 15.00 H new ATOM 198 N CYS A 14 5.914 9.093 -2.762 1.00 15.00 N ATOM 199 CA CYS A 14 5.647 9.159 -4.229 1.00 15.00 C ATOM 200 C CYS A 14 5.120 7.814 -4.753 1.00 15.00 C ATOM 201 O CYS A 14 5.487 7.375 -5.825 1.00 15.00 O ATOM 202 CB CYS A 14 7.000 9.492 -4.862 1.00 15.00 C ATOM 203 SG CYS A 14 8.053 8.016 -4.878 1.00 15.00 S ATOM 0 H CYS A 14 6.887 8.935 -2.501 1.00 15.00 H new ATOM 0 HA CYS A 14 4.886 9.901 -4.470 1.00 15.00 H new ATOM 0 HB2 CYS A 14 6.856 9.858 -5.879 1.00 15.00 H new ATOM 0 HB3 CYS A 14 7.487 10.291 -4.302 1.00 15.00 H new ATOM 208 N ASN A 15 4.266 7.156 -4.016 1.00 15.00 N ATOM 209 CA ASN A 15 3.730 5.850 -4.495 1.00 15.00 C ATOM 210 C ASN A 15 2.626 5.351 -3.561 1.00 15.00 C ATOM 211 O ASN A 15 2.091 6.094 -2.763 1.00 15.00 O ATOM 212 CB ASN A 15 4.925 4.894 -4.474 1.00 15.00 C ATOM 213 CG ASN A 15 5.524 4.797 -5.879 1.00 15.00 C ATOM 214 OD1 ASN A 15 4.818 4.547 -6.837 1.00 15.00 O ATOM 215 ND2 ASN A 15 6.804 4.985 -6.044 1.00 15.00 N ATOM 0 H ASN A 15 3.918 7.464 -3.108 1.00 15.00 H new ATOM 0 HA ASN A 15 3.290 5.929 -5.489 1.00 15.00 H new ATOM 0 HB2 ASN A 15 5.677 5.250 -3.770 1.00 15.00 H new ATOM 0 HB3 ASN A 15 4.610 3.908 -4.132 1.00 15.00 H new ATOM 0 HD21 ASN A 15 7.213 4.922 -6.976 1.00 15.00 H new ATOM 0 HD22 ASN A 15 7.396 5.195 -5.241 1.00 15.00 H new ATOM 222 N THR A 16 2.281 4.097 -3.659 1.00 15.00 N ATOM 223 CA THR A 16 1.212 3.544 -2.783 1.00 15.00 C ATOM 224 C THR A 16 1.771 2.393 -1.941 1.00 15.00 C ATOM 225 O THR A 16 2.874 1.932 -2.155 1.00 15.00 O ATOM 226 CB THR A 16 0.123 3.063 -3.760 1.00 15.00 C ATOM 227 OG1 THR A 16 -0.885 4.059 -3.862 1.00 15.00 O ATOM 228 CG2 THR A 16 -0.508 1.752 -3.275 1.00 15.00 C ATOM 0 H THR A 16 2.695 3.430 -4.310 1.00 15.00 H new ATOM 0 HA THR A 16 0.817 4.272 -2.075 1.00 15.00 H new ATOM 0 HB THR A 16 0.581 2.887 -4.733 1.00 15.00 H new ATOM 0 HG1 THR A 16 -1.316 4.179 -2.990 1.00 15.00 H new ATOM 0 HG21 THR A 16 -1.274 1.433 -3.982 1.00 15.00 H new ATOM 0 HG22 THR A 16 0.261 0.983 -3.202 1.00 15.00 H new ATOM 0 HG23 THR A 16 -0.960 1.906 -2.295 1.00 15.00 H new ATOM 236 N CYS A 17 1.015 1.931 -0.986 1.00 15.00 N ATOM 237 CA CYS A 17 1.498 0.817 -0.127 1.00 15.00 C ATOM 238 C CYS A 17 0.344 -0.137 0.205 1.00 15.00 C ATOM 239 O CYS A 17 -0.539 0.187 0.973 1.00 15.00 O ATOM 240 CB CYS A 17 2.018 1.501 1.136 1.00 15.00 C ATOM 241 SG CYS A 17 3.618 0.790 1.593 1.00 15.00 S ATOM 0 H CYS A 17 0.082 2.278 -0.763 1.00 15.00 H new ATOM 0 HA CYS A 17 2.267 0.217 -0.613 1.00 15.00 H new ATOM 0 HB2 CYS A 17 2.120 2.573 0.966 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.305 1.374 1.951 1.00 15.00 H new ATOM 246 N ARG A 18 0.343 -1.308 -0.375 1.00 15.00 N ATOM 247 CA ARG A 18 -0.757 -2.279 -0.100 1.00 15.00 C ATOM 248 C ARG A 18 -0.640 -2.832 1.323 1.00 15.00 C ATOM 249 O ARG A 18 0.284 -3.553 1.646 1.00 15.00 O ATOM 250 CB ARG A 18 -0.568 -3.398 -1.125 1.00 15.00 C ATOM 251 CG ARG A 18 -1.502 -4.564 -0.792 1.00 15.00 C ATOM 252 CD ARG A 18 -2.953 -4.145 -1.036 1.00 15.00 C ATOM 253 NE ARG A 18 -3.378 -4.909 -2.242 1.00 15.00 N ATOM 254 CZ ARG A 18 -2.859 -4.631 -3.406 1.00 15.00 C ATOM 255 NH1 ARG A 18 -2.864 -3.403 -3.847 1.00 15.00 N ATOM 256 NH2 ARG A 18 -2.334 -5.582 -4.130 1.00 15.00 N ATOM 0 H ARG A 18 1.056 -1.634 -1.027 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.740 -1.815 -0.179 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.778 -3.026 -2.128 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.468 -3.737 -1.122 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -1.254 -5.429 -1.407 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -1.369 -4.864 0.247 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -3.582 -4.381 -0.177 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -3.031 -3.071 -1.202 1.00 15.00 H new ATOM 0 HE ARG A 18 -4.075 -5.649 -2.158 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -3.274 -2.660 -3.281 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -2.458 -3.186 -4.757 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -2.330 -6.542 -3.785 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -1.928 -5.365 -5.040 1.00 15.00 H new ATOM 270 N CYS A 19 -1.574 -2.506 2.176 1.00 15.00 N ATOM 271 CA CYS A 19 -1.516 -3.020 3.575 1.00 15.00 C ATOM 272 C CYS A 19 -1.400 -4.547 3.563 1.00 15.00 C ATOM 273 O CYS A 19 -2.196 -5.236 2.957 1.00 15.00 O ATOM 274 CB CYS A 19 -2.836 -2.583 4.212 1.00 15.00 C ATOM 275 SG CYS A 19 -2.648 -2.506 6.013 1.00 15.00 S ATOM 0 H CYS A 19 -2.373 -1.908 1.965 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.656 -2.638 4.126 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -3.132 -1.608 3.825 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.628 -3.284 3.949 1.00 15.00 H new ATOM 280 N GLY A 20 -0.408 -5.080 4.222 1.00 15.00 N ATOM 281 CA GLY A 20 -0.236 -6.562 4.242 1.00 15.00 C ATOM 282 C GLY A 20 -1.463 -7.216 4.878 1.00 15.00 C ATOM 283 O GLY A 20 -2.376 -6.550 5.323 1.00 15.00 O ATOM 0 H GLY A 20 0.291 -4.555 4.747 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -0.098 -6.935 3.227 1.00 15.00 H new ATOM 0 HA3 GLY A 20 0.660 -6.826 4.803 1.00 15.00 H new ATOM 287 N SER A 21 -1.489 -8.521 4.924 1.00 15.00 N ATOM 288 CA SER A 21 -2.655 -9.224 5.533 1.00 15.00 C ATOM 289 C SER A 21 -2.598 -9.116 7.056 1.00 15.00 C ATOM 290 O SER A 21 -3.512 -9.511 7.753 1.00 15.00 O ATOM 291 CB SER A 21 -2.509 -10.680 5.098 1.00 15.00 C ATOM 292 OG SER A 21 -3.758 -11.155 4.612 1.00 15.00 O ATOM 0 H SER A 21 -0.753 -9.130 4.566 1.00 15.00 H new ATOM 0 HA SER A 21 -3.606 -8.796 5.217 1.00 15.00 H new ATOM 0 HB2 SER A 21 -1.748 -10.765 4.322 1.00 15.00 H new ATOM 0 HB3 SER A 21 -2.177 -11.290 5.938 1.00 15.00 H new ATOM 0 HG SER A 21 -3.666 -12.089 4.331 1.00 15.00 H new ATOM 298 N ASP A 22 -1.529 -8.585 7.578 1.00 15.00 N ATOM 299 CA ASP A 22 -1.407 -8.451 9.056 1.00 15.00 C ATOM 300 C ASP A 22 -1.806 -7.039 9.491 1.00 15.00 C ATOM 301 O ASP A 22 -1.806 -6.715 10.663 1.00 15.00 O ATOM 302 CB ASP A 22 0.068 -8.714 9.353 1.00 15.00 C ATOM 303 CG ASP A 22 0.227 -9.131 10.816 1.00 15.00 C ATOM 304 OD1 ASP A 22 -0.773 -9.162 11.514 1.00 15.00 O ATOM 305 OD2 ASP A 22 1.344 -9.416 11.213 1.00 15.00 O ATOM 0 H ASP A 22 -0.733 -8.237 7.044 1.00 15.00 H new ATOM 0 HA ASP A 22 -2.058 -9.141 9.593 1.00 15.00 H new ATOM 0 HB2 ASP A 22 0.448 -9.497 8.697 1.00 15.00 H new ATOM 0 HB3 ASP A 22 0.656 -7.818 9.153 1.00 15.00 H new ATOM 310 N GLY A 23 -2.154 -6.197 8.555 1.00 15.00 N ATOM 311 CA GLY A 23 -2.561 -4.810 8.914 1.00 15.00 C ATOM 312 C GLY A 23 -1.326 -3.917 9.040 1.00 15.00 C ATOM 313 O GLY A 23 -1.423 -2.707 9.033 1.00 15.00 O ATOM 0 H GLY A 23 -2.174 -6.411 7.558 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -3.232 -4.411 8.153 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -3.113 -4.816 9.854 1.00 15.00 H new ATOM 317 N LYS A 24 -0.164 -4.498 9.159 1.00 15.00 N ATOM 318 CA LYS A 24 1.067 -3.668 9.289 1.00 15.00 C ATOM 319 C LYS A 24 1.896 -3.735 8.001 1.00 15.00 C ATOM 320 O LYS A 24 1.672 -2.980 7.080 1.00 15.00 O ATOM 321 CB LYS A 24 1.835 -4.274 10.464 1.00 15.00 C ATOM 322 CG LYS A 24 1.541 -3.473 11.735 1.00 15.00 C ATOM 323 CD LYS A 24 1.993 -4.274 12.959 1.00 15.00 C ATOM 324 CE LYS A 24 1.042 -5.456 13.173 1.00 15.00 C ATOM 325 NZ LYS A 24 0.074 -5.007 14.218 1.00 15.00 N ATOM 0 H LYS A 24 -0.014 -5.507 9.172 1.00 15.00 H new ATOM 0 HA LYS A 24 0.838 -2.616 9.457 1.00 15.00 H new ATOM 0 HB2 LYS A 24 1.545 -5.316 10.603 1.00 15.00 H new ATOM 0 HB3 LYS A 24 2.905 -4.266 10.256 1.00 15.00 H new ATOM 0 HG2 LYS A 24 2.060 -2.515 11.702 1.00 15.00 H new ATOM 0 HG3 LYS A 24 0.475 -3.256 11.802 1.00 15.00 H new ATOM 0 HD2 LYS A 24 3.012 -4.634 12.816 1.00 15.00 H new ATOM 0 HD3 LYS A 24 2.002 -3.635 13.842 1.00 15.00 H new ATOM 0 HE2 LYS A 24 0.528 -5.718 12.248 1.00 15.00 H new ATOM 0 HE3 LYS A 24 1.586 -6.343 13.497 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 -0.606 -5.770 14.412 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 0.589 -4.772 15.090 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 -0.436 -4.166 13.880 1.00 15.00 H new ATOM 339 N SER A 25 2.850 -4.630 7.936 1.00 15.00 N ATOM 340 CA SER A 25 3.708 -4.752 6.715 1.00 15.00 C ATOM 341 C SER A 25 2.921 -4.396 5.451 1.00 15.00 C ATOM 342 O SER A 25 1.966 -5.057 5.093 1.00 15.00 O ATOM 343 CB SER A 25 4.140 -6.217 6.682 1.00 15.00 C ATOM 344 OG SER A 25 4.970 -6.487 7.804 1.00 15.00 O ATOM 0 H SER A 25 3.074 -5.288 8.683 1.00 15.00 H new ATOM 0 HA SER A 25 4.558 -4.070 6.749 1.00 15.00 H new ATOM 0 HB2 SER A 25 3.265 -6.867 6.698 1.00 15.00 H new ATOM 0 HB3 SER A 25 4.678 -6.429 5.758 1.00 15.00 H new ATOM 0 HG SER A 25 5.248 -7.427 7.787 1.00 15.00 H new ATOM 350 N ALA A 26 3.315 -3.348 4.782 1.00 15.00 N ATOM 351 CA ALA A 26 2.595 -2.933 3.547 1.00 15.00 C ATOM 352 C ALA A 26 3.539 -2.976 2.343 1.00 15.00 C ATOM 353 O ALA A 26 4.718 -2.705 2.455 1.00 15.00 O ATOM 354 CB ALA A 26 2.146 -1.498 3.827 1.00 15.00 C ATOM 0 H ALA A 26 4.108 -2.760 5.039 1.00 15.00 H new ATOM 0 HA ALA A 26 1.757 -3.589 3.312 1.00 15.00 H new ATOM 0 HB1 ALA A 26 1.604 -1.111 2.964 1.00 15.00 H new ATOM 0 HB2 ALA A 26 1.494 -1.485 4.700 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.019 -0.874 4.016 1.00 15.00 H new ATOM 360 N ALA A 27 3.030 -3.313 1.189 1.00 15.00 N ATOM 361 CA ALA A 27 3.898 -3.370 -0.022 1.00 15.00 C ATOM 362 C ALA A 27 3.976 -1.995 -0.675 1.00 15.00 C ATOM 363 O ALA A 27 3.024 -1.528 -1.265 1.00 15.00 O ATOM 364 CB ALA A 27 3.205 -4.344 -0.966 1.00 15.00 C ATOM 0 H ALA A 27 2.051 -3.551 1.032 1.00 15.00 H new ATOM 0 HA ALA A 27 4.914 -3.680 0.221 1.00 15.00 H new ATOM 0 HB1 ALA A 27 3.787 -4.438 -1.883 1.00 15.00 H new ATOM 0 HB2 ALA A 27 3.123 -5.319 -0.486 1.00 15.00 H new ATOM 0 HB3 ALA A 27 2.209 -3.972 -1.205 1.00 15.00 H new ATOM 370 N CYS A 28 5.096 -1.342 -0.581 1.00 15.00 N ATOM 371 CA CYS A 28 5.204 0.002 -1.206 1.00 15.00 C ATOM 372 C CYS A 28 5.902 -0.094 -2.566 1.00 15.00 C ATOM 373 O CYS A 28 7.068 -0.421 -2.654 1.00 15.00 O ATOM 374 CB CYS A 28 6.041 0.829 -0.228 1.00 15.00 C ATOM 375 SG CYS A 28 4.966 1.978 0.669 1.00 15.00 S ATOM 0 H CYS A 28 5.934 -1.675 -0.104 1.00 15.00 H new ATOM 0 HA CYS A 28 4.227 0.450 -1.387 1.00 15.00 H new ATOM 0 HB2 CYS A 28 6.554 0.172 0.474 1.00 15.00 H new ATOM 0 HB3 CYS A 28 6.810 1.381 -0.768 1.00 15.00 H new ATOM 380 N THR A 29 5.197 0.191 -3.628 1.00 15.00 N ATOM 381 CA THR A 29 5.829 0.118 -4.975 1.00 15.00 C ATOM 382 C THR A 29 6.860 1.241 -5.126 1.00 15.00 C ATOM 383 O THR A 29 6.517 2.386 -5.341 1.00 15.00 O ATOM 384 CB THR A 29 4.681 0.301 -5.970 1.00 15.00 C ATOM 385 OG1 THR A 29 5.212 0.472 -7.277 1.00 15.00 O ATOM 386 CG2 THR A 29 3.858 1.532 -5.586 1.00 15.00 C ATOM 0 H THR A 29 4.216 0.470 -3.621 1.00 15.00 H new ATOM 0 HA THR A 29 6.353 -0.824 -5.137 1.00 15.00 H new ATOM 0 HB THR A 29 4.040 -0.580 -5.950 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.478 0.588 -7.916 1.00 15.00 H new ATOM 0 HG21 THR A 29 3.041 1.660 -6.296 1.00 15.00 H new ATOM 0 HG22 THR A 29 3.450 1.399 -4.584 1.00 15.00 H new ATOM 0 HG23 THR A 29 4.496 2.416 -5.604 1.00 15.00 H new ATOM 394 N LEU A 30 8.119 0.922 -5.004 1.00 15.00 N ATOM 395 CA LEU A 30 9.172 1.971 -5.130 1.00 15.00 C ATOM 396 C LEU A 30 9.611 2.116 -6.589 1.00 15.00 C ATOM 397 O LEU A 30 10.101 1.185 -7.195 1.00 15.00 O ATOM 398 CB LEU A 30 10.332 1.472 -4.270 1.00 15.00 C ATOM 399 CG LEU A 30 9.794 1.002 -2.918 1.00 15.00 C ATOM 400 CD1 LEU A 30 10.032 -0.501 -2.769 1.00 15.00 C ATOM 401 CD2 LEU A 30 10.516 1.748 -1.795 1.00 15.00 C ATOM 0 H LEU A 30 8.465 -0.020 -4.822 1.00 15.00 H new ATOM 0 HA LEU A 30 8.816 2.950 -4.810 1.00 15.00 H new ATOM 0 HB2 LEU A 30 10.847 0.654 -4.773 1.00 15.00 H new ATOM 0 HB3 LEU A 30 11.062 2.268 -4.127 1.00 15.00 H new ATOM 0 HG LEU A 30 8.725 1.207 -2.861 1.00 15.00 H new ATOM 0 HD11 LEU A 30 9.649 -0.836 -1.805 1.00 15.00 H new ATOM 0 HD12 LEU A 30 9.517 -1.032 -3.569 1.00 15.00 H new ATOM 0 HD13 LEU A 30 11.101 -0.708 -2.826 1.00 15.00 H new ATOM 0 HD21 LEU A 30 10.133 1.413 -0.831 1.00 15.00 H new ATOM 0 HD22 LEU A 30 11.585 1.544 -1.851 1.00 15.00 H new ATOM 0 HD23 LEU A 30 10.345 2.819 -1.901 1.00 15.00 H new ATOM 413 N LYS A 31 9.441 3.279 -7.154 1.00 15.00 N ATOM 414 CA LYS A 31 9.851 3.486 -8.572 1.00 15.00 C ATOM 415 C LYS A 31 10.567 4.832 -8.719 1.00 15.00 C ATOM 416 O LYS A 31 11.608 4.926 -9.338 1.00 15.00 O ATOM 417 CB LYS A 31 8.544 3.479 -9.368 1.00 15.00 C ATOM 418 CG LYS A 31 8.845 3.234 -10.849 1.00 15.00 C ATOM 419 CD LYS A 31 9.695 1.970 -11.003 1.00 15.00 C ATOM 420 CE LYS A 31 9.109 0.846 -10.142 1.00 15.00 C ATOM 421 NZ LYS A 31 7.711 0.679 -10.628 1.00 15.00 N ATOM 0 H LYS A 31 9.036 4.095 -6.696 1.00 15.00 H new ATOM 0 HA LYS A 31 10.542 2.719 -8.922 1.00 15.00 H new ATOM 0 HB2 LYS A 31 7.880 2.703 -8.988 1.00 15.00 H new ATOM 0 HB3 LYS A 31 8.026 4.430 -9.244 1.00 15.00 H new ATOM 0 HG2 LYS A 31 7.914 3.127 -11.406 1.00 15.00 H new ATOM 0 HG3 LYS A 31 9.372 4.091 -11.269 1.00 15.00 H new ATOM 0 HD2 LYS A 31 9.722 1.664 -12.049 1.00 15.00 H new ATOM 0 HD3 LYS A 31 10.723 2.173 -10.703 1.00 15.00 H new ATOM 0 HE2 LYS A 31 9.679 -0.076 -10.255 1.00 15.00 H new ATOM 0 HE3 LYS A 31 9.131 1.107 -9.084 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 7.473 -0.333 -10.660 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 7.058 1.168 -9.982 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 7.624 1.086 -11.581 1.00 15.00 H new ATOM 435 N ALA A 32 10.019 5.872 -8.148 1.00 15.00 N ATOM 436 CA ALA A 32 10.668 7.212 -8.248 1.00 15.00 C ATOM 437 C ALA A 32 9.778 8.281 -7.610 1.00 15.00 C ATOM 438 O ALA A 32 8.570 8.158 -7.578 1.00 15.00 O ATOM 439 CB ALA A 32 10.818 7.476 -9.747 1.00 15.00 C ATOM 0 H ALA A 32 9.149 5.851 -7.616 1.00 15.00 H new ATOM 0 HA ALA A 32 11.627 7.240 -7.730 1.00 15.00 H new ATOM 0 HB1 ALA A 32 11.289 8.447 -9.900 1.00 15.00 H new ATOM 0 HB2 ALA A 32 11.437 6.698 -10.193 1.00 15.00 H new ATOM 0 HB3 ALA A 32 9.835 7.472 -10.217 1.00 15.00 H new ATOM 445 N CYS A 33 10.364 9.334 -7.108 1.00 15.00 N ATOM 446 CA CYS A 33 9.547 10.413 -6.481 1.00 15.00 C ATOM 447 C CYS A 33 9.893 11.766 -7.108 1.00 15.00 C ATOM 448 O CYS A 33 11.024 12.007 -7.483 1.00 15.00 O ATOM 449 CB CYS A 33 9.911 10.397 -4.994 1.00 15.00 C ATOM 450 SG CYS A 33 9.887 8.698 -4.378 1.00 15.00 S ATOM 0 H CYS A 33 11.371 9.494 -7.105 1.00 15.00 H new ATOM 0 HA CYS A 33 8.479 10.255 -6.630 1.00 15.00 H new ATOM 0 HB2 CYS A 33 10.899 10.833 -4.847 1.00 15.00 H new ATOM 0 HB3 CYS A 33 9.206 11.008 -4.431 1.00 15.00 H new ATOM 455 N PRO A 34 8.899 12.606 -7.199 1.00 15.00 N ATOM 456 CA PRO A 34 9.092 13.953 -7.787 1.00 15.00 C ATOM 457 C PRO A 34 9.893 14.840 -6.831 1.00 15.00 C ATOM 458 O PRO A 34 11.105 14.896 -6.892 1.00 15.00 O ATOM 459 CB PRO A 34 7.667 14.475 -7.958 1.00 15.00 C ATOM 460 CG PRO A 34 6.856 13.723 -6.952 1.00 15.00 C ATOM 461 CD PRO A 34 7.516 12.381 -6.765 1.00 15.00 C ATOM 0 HA PRO A 34 9.648 13.940 -8.724 1.00 15.00 H new ATOM 0 HB2 PRO A 34 7.617 15.550 -7.782 1.00 15.00 H new ATOM 0 HB3 PRO A 34 7.301 14.300 -8.970 1.00 15.00 H new ATOM 0 HG2 PRO A 34 6.813 14.266 -6.008 1.00 15.00 H new ATOM 0 HG3 PRO A 34 5.829 13.603 -7.297 1.00 15.00 H new ATOM 0 HD2 PRO A 34 7.471 12.055 -5.726 1.00 15.00 H new ATOM 0 HD3 PRO A 34 7.030 11.610 -7.362 1.00 15.00 H new ATOM 469 N GLN A 35 9.228 15.532 -5.949 1.00 15.00 N ATOM 470 CA GLN A 35 9.957 16.411 -4.991 1.00 15.00 C ATOM 471 C GLN A 35 11.192 15.688 -4.446 1.00 15.00 C ATOM 472 O GLN A 35 12.199 16.346 -4.246 1.00 15.00 O ATOM 473 CB GLN A 35 8.957 16.685 -3.867 1.00 15.00 C ATOM 474 CG GLN A 35 8.571 18.164 -3.876 1.00 15.00 C ATOM 475 CD GLN A 35 8.153 18.590 -2.468 1.00 15.00 C ATOM 476 OE1 GLN A 35 7.015 18.411 -2.081 1.00 15.00 O ATOM 477 NE2 GLN A 35 9.030 19.147 -1.680 1.00 15.00 N ATOM 478 OXT GLN A 35 11.107 14.488 -4.238 1.00 15.00 O ATOM 0 H GLN A 35 8.213 15.528 -5.849 1.00 15.00 H new ATOM 0 HA GLN A 35 10.308 17.331 -5.458 1.00 15.00 H new ATOM 0 HB2 GLN A 35 8.069 16.066 -3.997 1.00 15.00 H new ATOM 0 HB3 GLN A 35 9.394 16.418 -2.905 1.00 15.00 H new ATOM 0 HG2 GLN A 35 9.412 18.768 -4.216 1.00 15.00 H new ATOM 0 HG3 GLN A 35 7.753 18.333 -4.577 1.00 15.00 H new ATOM 0 HE21 GLN A 35 9.985 19.297 -2.005 1.00 15.00 H new ATOM 0 HE22 GLN A 35 8.761 19.433 -0.738 1.00 15.00 H new TER 487 GLN A 35