USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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 2 ASN : amide:sc= -0.106 K(o=-0.11,f=-1.8!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.558 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -150:sc= -0.939 USER MOD Single : A 20 LYS NZ :NH3+ -145:sc= -0.0373 (180deg=-0.488) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0811 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 15.132 2.098 -4.585 1.00 0.00 N ATOM 2 CA GLU A 1 16.523 2.311 -4.093 1.00 0.00 C ATOM 3 C GLU A 1 16.555 3.463 -3.086 1.00 0.00 C ATOM 4 O GLU A 1 17.384 4.347 -3.167 1.00 0.00 O ATOM 5 CB GLU A 1 17.333 2.665 -5.341 1.00 0.00 C ATOM 6 CG GLU A 1 18.818 2.741 -4.985 1.00 0.00 C ATOM 7 CD GLU A 1 19.527 3.690 -5.952 1.00 0.00 C ATOM 8 OE1 GLU A 1 19.914 3.239 -7.017 1.00 0.00 O ATOM 9 OE2 GLU A 1 19.670 4.853 -5.611 1.00 0.00 O ATOM 0 H1 GLU A 1 15.122 1.314 -5.268 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.512 1.867 -3.783 1.00 0.00 H new ATOM 0 H3 GLU A 1 14.791 2.965 -5.048 1.00 0.00 H new ATOM 0 HA GLU A 1 16.922 1.434 -3.584 1.00 0.00 H new ATOM 0 HB2 GLU A 1 17.172 1.915 -6.116 1.00 0.00 H new ATOM 0 HB3 GLU A 1 16.997 3.619 -5.746 1.00 0.00 H new ATOM 0 HG2 GLU A 1 18.940 3.092 -3.960 1.00 0.00 H new ATOM 0 HG3 GLU A 1 19.267 1.749 -5.038 1.00 0.00 H new ATOM 18 N ASN A 2 15.657 3.459 -2.139 1.00 0.00 N ATOM 19 CA ASN A 2 15.635 4.556 -1.128 1.00 0.00 C ATOM 20 C ASN A 2 15.540 5.917 -1.824 1.00 0.00 C ATOM 21 O ASN A 2 15.789 6.038 -3.007 1.00 0.00 O ATOM 22 CB ASN A 2 16.961 4.427 -0.378 1.00 0.00 C ATOM 23 CG ASN A 2 16.897 5.234 0.920 1.00 0.00 C ATOM 24 OD1 ASN A 2 15.847 5.360 1.519 1.00 0.00 O ATOM 25 ND2 ASN A 2 17.983 5.790 1.382 1.00 0.00 N ATOM 0 H ASN A 2 14.938 2.745 -2.021 1.00 0.00 H new ATOM 0 HA ASN A 2 14.778 4.484 -0.458 1.00 0.00 H new ATOM 0 HB2 ASN A 2 17.165 3.379 -0.157 1.00 0.00 H new ATOM 0 HB3 ASN A 2 17.780 4.786 -1.002 1.00 0.00 H new ATOM 0 HD21 ASN A 2 17.951 6.331 2.246 1.00 0.00 H new ATOM 0 HD22 ASN A 2 18.864 5.684 0.879 1.00 0.00 H new ATOM 32 N PHE A 3 15.182 6.942 -1.100 1.00 0.00 N ATOM 33 CA PHE A 3 15.074 8.294 -1.722 1.00 0.00 C ATOM 34 C PHE A 3 13.955 8.311 -2.767 1.00 0.00 C ATOM 35 O PHE A 3 14.195 8.495 -3.943 1.00 0.00 O ATOM 36 CB PHE A 3 16.430 8.535 -2.386 1.00 0.00 C ATOM 37 CG PHE A 3 16.752 10.010 -2.350 1.00 0.00 C ATOM 38 CD1 PHE A 3 17.222 10.594 -1.167 1.00 0.00 C ATOM 39 CD2 PHE A 3 16.581 10.794 -3.498 1.00 0.00 C ATOM 40 CE1 PHE A 3 17.518 11.962 -1.131 1.00 0.00 C ATOM 41 CE2 PHE A 3 16.879 12.161 -3.462 1.00 0.00 C ATOM 42 CZ PHE A 3 17.347 12.745 -2.279 1.00 0.00 C ATOM 0 H PHE A 3 14.960 6.903 -0.105 1.00 0.00 H new ATOM 0 HA PHE A 3 14.835 9.065 -0.990 1.00 0.00 H new ATOM 0 HB2 PHE A 3 17.206 7.970 -1.869 1.00 0.00 H new ATOM 0 HB3 PHE A 3 16.410 8.181 -3.417 1.00 0.00 H new ATOM 0 HD1 PHE A 3 17.356 9.989 -0.282 1.00 0.00 H new ATOM 0 HD2 PHE A 3 16.219 10.344 -4.411 1.00 0.00 H new ATOM 0 HE1 PHE A 3 17.878 12.413 -0.218 1.00 0.00 H new ATOM 0 HE2 PHE A 3 16.748 12.766 -4.347 1.00 0.00 H new ATOM 0 HZ PHE A 3 17.576 13.800 -2.252 1.00 0.00 H new ATOM 52 N ALA A 4 12.733 8.122 -2.348 1.00 0.00 N ATOM 53 CA ALA A 4 11.605 8.130 -3.323 1.00 0.00 C ATOM 54 C ALA A 4 10.277 7.884 -2.599 1.00 0.00 C ATOM 55 O ALA A 4 9.588 6.918 -2.861 1.00 0.00 O ATOM 56 CB ALA A 4 11.908 6.985 -4.290 1.00 0.00 C ATOM 0 H ALA A 4 12.468 7.963 -1.376 1.00 0.00 H new ATOM 0 HA ALA A 4 11.513 9.086 -3.839 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.120 6.925 -5.041 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.864 7.166 -4.781 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.956 6.046 -3.739 1.00 0.00 H new ATOM 62 N GLY A 5 9.914 8.750 -1.694 1.00 0.00 N ATOM 63 CA GLY A 5 8.633 8.564 -0.956 1.00 0.00 C ATOM 64 C GLY A 5 7.454 8.718 -1.921 1.00 0.00 C ATOM 65 O GLY A 5 7.226 9.775 -2.476 1.00 0.00 O ATOM 0 H GLY A 5 10.449 9.578 -1.433 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.609 7.578 -0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.556 9.296 -0.152 1.00 0.00 H new ATOM 69 N GLY A 6 6.702 7.669 -2.123 1.00 0.00 N ATOM 70 CA GLY A 6 5.537 7.748 -3.051 1.00 0.00 C ATOM 71 C GLY A 6 4.942 6.350 -3.235 1.00 0.00 C ATOM 72 O GLY A 6 5.610 5.354 -3.043 1.00 0.00 O ATOM 0 H GLY A 6 6.845 6.759 -1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.784 8.427 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.851 8.152 -4.014 1.00 0.00 H new ATOM 76 N CYS A 7 3.692 6.266 -3.603 1.00 0.00 N ATOM 77 CA CYS A 7 3.059 4.927 -3.792 1.00 0.00 C ATOM 78 C CYS A 7 2.104 4.952 -4.992 1.00 0.00 C ATOM 79 O CYS A 7 1.992 5.943 -5.685 1.00 0.00 O ATOM 80 CB CYS A 7 2.286 4.673 -2.499 1.00 0.00 C ATOM 81 SG CYS A 7 3.446 4.353 -1.146 1.00 0.00 S ATOM 0 H CYS A 7 3.082 7.064 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 7 3.794 4.148 -3.991 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.664 5.536 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.616 3.822 -2.626 1.00 0.00 H new ATOM 86 N ALA A 8 1.413 3.872 -5.240 1.00 0.00 N ATOM 87 CA ALA A 8 0.466 3.844 -6.393 1.00 0.00 C ATOM 88 C ALA A 8 -0.902 4.392 -5.970 1.00 0.00 C ATOM 89 O ALA A 8 -1.055 4.941 -4.898 1.00 0.00 O ATOM 90 CB ALA A 8 0.358 2.373 -6.796 1.00 0.00 C ATOM 0 H ALA A 8 1.463 3.010 -4.696 1.00 0.00 H new ATOM 0 HA ALA A 8 0.812 4.462 -7.221 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.324 2.276 -7.641 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.342 2.000 -7.080 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.021 1.792 -5.955 1.00 0.00 H new ATOM 96 N THR A 9 -1.891 4.251 -6.811 1.00 0.00 N ATOM 97 CA THR A 9 -3.255 4.768 -6.474 1.00 0.00 C ATOM 98 C THR A 9 -3.593 4.518 -4.996 1.00 0.00 C ATOM 99 O THR A 9 -3.210 5.276 -4.128 1.00 0.00 O ATOM 100 CB THR A 9 -4.216 4.001 -7.390 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.520 4.027 -6.828 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.756 2.547 -7.539 1.00 0.00 C ATOM 0 H THR A 9 -1.815 3.798 -7.722 1.00 0.00 H new ATOM 0 HA THR A 9 -3.324 5.846 -6.623 1.00 0.00 H new ATOM 0 HB THR A 9 -4.226 4.473 -8.372 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.138 3.539 -7.412 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.446 2.012 -8.192 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.756 2.524 -7.972 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.738 2.069 -6.560 1.00 0.00 H new ATOM 110 N GLY A 10 -4.318 3.471 -4.701 1.00 0.00 N ATOM 111 CA GLY A 10 -4.679 3.196 -3.282 1.00 0.00 C ATOM 112 C GLY A 10 -3.633 2.273 -2.657 1.00 0.00 C ATOM 113 O GLY A 10 -3.955 1.232 -2.123 1.00 0.00 O ATOM 0 H GLY A 10 -4.674 2.798 -5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.735 4.130 -2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.665 2.733 -3.230 1.00 0.00 H new ATOM 117 N PHE A 11 -2.386 2.651 -2.720 1.00 0.00 N ATOM 118 CA PHE A 11 -1.309 1.827 -2.152 1.00 0.00 C ATOM 119 C PHE A 11 -0.950 2.361 -0.758 1.00 0.00 C ATOM 120 O PHE A 11 -0.547 3.498 -0.610 1.00 0.00 O ATOM 121 CB PHE A 11 -0.166 2.084 -3.120 1.00 0.00 C ATOM 122 CG PHE A 11 -0.001 0.954 -4.120 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.039 0.637 -5.009 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.210 0.253 -4.194 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.860 -0.374 -5.964 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.381 -0.762 -5.141 1.00 0.00 C ATOM 127 CZ PHE A 11 0.347 -1.073 -6.028 1.00 0.00 C ATOM 0 H PHE A 11 -2.072 3.519 -3.154 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.557 0.772 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.346 3.017 -3.654 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.761 2.211 -2.561 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.976 1.172 -4.958 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.015 0.498 -3.517 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.658 -0.613 -6.652 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.313 -1.306 -5.187 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.481 -1.853 -6.762 1.00 0.00 H new ATOM 137 N MET A 12 -1.098 1.564 0.263 1.00 0.00 N ATOM 138 CA MET A 12 -0.769 2.048 1.635 1.00 0.00 C ATOM 139 C MET A 12 0.622 1.565 2.050 1.00 0.00 C ATOM 140 O MET A 12 0.909 0.385 2.046 1.00 0.00 O ATOM 141 CB MET A 12 -1.841 1.435 2.536 1.00 0.00 C ATOM 142 CG MET A 12 -1.521 1.748 3.999 1.00 0.00 C ATOM 143 SD MET A 12 -1.495 0.209 4.953 1.00 0.00 S ATOM 144 CE MET A 12 -3.170 0.333 5.626 1.00 0.00 C ATOM 0 H MET A 12 -1.431 0.602 0.209 1.00 0.00 H new ATOM 0 HA MET A 12 -0.756 3.136 1.697 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.821 1.833 2.274 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.884 0.356 2.385 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.556 2.250 4.072 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.267 2.429 4.408 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.373 -0.531 6.259 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.258 1.245 6.217 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.890 0.360 4.808 1.00 0.00 H new ATOM 154 N ARG A 13 1.488 2.474 2.401 1.00 0.00 N ATOM 155 CA ARG A 13 2.865 2.078 2.812 1.00 0.00 C ATOM 156 C ARG A 13 2.811 0.913 3.804 1.00 0.00 C ATOM 157 O ARG A 13 2.040 0.920 4.744 1.00 0.00 O ATOM 158 CB ARG A 13 3.452 3.322 3.479 1.00 0.00 C ATOM 159 CG ARG A 13 3.926 4.301 2.402 1.00 0.00 C ATOM 160 CD ARG A 13 5.437 4.511 2.530 1.00 0.00 C ATOM 161 NE ARG A 13 5.607 5.982 2.682 1.00 0.00 N ATOM 162 CZ ARG A 13 6.723 6.466 3.156 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.756 6.609 2.373 1.00 0.00 N ATOM 164 NH2 ARG A 13 6.805 6.805 4.414 1.00 0.00 N ATOM 0 H ARG A 13 1.302 3.477 2.421 1.00 0.00 H new ATOM 0 HA ARG A 13 3.467 1.745 1.966 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.702 3.796 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.285 3.043 4.125 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.685 3.914 1.412 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.406 5.253 2.507 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.839 3.976 3.390 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.963 4.141 1.650 1.00 0.00 H new ATOM 0 HE ARG A 13 4.851 6.612 2.416 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.692 6.343 1.390 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.628 6.987 2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.997 6.692 5.026 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.677 7.183 4.784 1.00 0.00 H new ATOM 178 N THR A 14 3.626 -0.087 3.604 1.00 0.00 N ATOM 179 CA THR A 14 3.624 -1.251 4.537 1.00 0.00 C ATOM 180 C THR A 14 4.796 -1.143 5.516 1.00 0.00 C ATOM 181 O THR A 14 5.822 -0.569 5.207 1.00 0.00 O ATOM 182 CB THR A 14 3.783 -2.480 3.640 1.00 0.00 C ATOM 183 OG1 THR A 14 4.564 -2.138 2.504 1.00 0.00 O ATOM 184 CG2 THR A 14 2.405 -2.966 3.189 1.00 0.00 C ATOM 0 H THR A 14 4.293 -0.149 2.835 1.00 0.00 H new ATOM 0 HA THR A 14 2.714 -1.301 5.135 1.00 0.00 H new ATOM 0 HB THR A 14 4.281 -3.274 4.196 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.294 -2.692 1.742 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.519 -3.842 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.808 -3.229 4.062 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.904 -2.174 2.633 1.00 0.00 H new ATOM 192 N ALA A 15 4.648 -1.687 6.694 1.00 0.00 N ATOM 193 CA ALA A 15 5.750 -1.616 7.699 1.00 0.00 C ATOM 194 C ALA A 15 7.098 -1.915 7.040 1.00 0.00 C ATOM 195 O ALA A 15 8.127 -1.426 7.461 1.00 0.00 O ATOM 196 CB ALA A 15 5.410 -2.689 8.734 1.00 0.00 C ATOM 0 H ALA A 15 3.810 -2.179 7.005 1.00 0.00 H new ATOM 0 HA ALA A 15 5.833 -0.626 8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.175 -2.701 9.510 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.441 -2.468 9.182 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.371 -3.664 8.248 1.00 0.00 H new ATOM 202 N ASP A 16 7.102 -2.714 6.009 1.00 0.00 N ATOM 203 CA ASP A 16 8.387 -3.039 5.326 1.00 0.00 C ATOM 204 C ASP A 16 8.901 -1.816 4.562 1.00 0.00 C ATOM 205 O ASP A 16 9.969 -1.837 3.984 1.00 0.00 O ATOM 206 CB ASP A 16 8.046 -4.172 4.358 1.00 0.00 C ATOM 207 CG ASP A 16 9.257 -5.093 4.201 1.00 0.00 C ATOM 208 OD1 ASP A 16 10.190 -4.949 4.975 1.00 0.00 O ATOM 209 OD2 ASP A 16 9.233 -5.927 3.311 1.00 0.00 O ATOM 0 H ASP A 16 6.273 -3.155 5.610 1.00 0.00 H new ATOM 0 HA ASP A 16 9.168 -3.327 6.029 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.192 -4.738 4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.759 -3.763 3.389 1.00 0.00 H new ATOM 214 N GLY A 17 8.147 -0.751 4.553 1.00 0.00 N ATOM 215 CA GLY A 17 8.588 0.471 3.826 1.00 0.00 C ATOM 216 C GLY A 17 8.258 0.315 2.344 1.00 0.00 C ATOM 217 O GLY A 17 9.033 0.681 1.483 1.00 0.00 O ATOM 0 H GLY A 17 7.243 -0.675 5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.089 1.351 4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.659 0.622 3.959 1.00 0.00 H new ATOM 221 N ARG A 18 7.115 -0.234 2.041 1.00 0.00 N ATOM 222 CA ARG A 18 6.740 -0.422 0.611 1.00 0.00 C ATOM 223 C ARG A 18 5.291 0.013 0.370 1.00 0.00 C ATOM 224 O ARG A 18 4.507 0.133 1.287 1.00 0.00 O ATOM 225 CB ARG A 18 6.893 -1.920 0.358 1.00 0.00 C ATOM 226 CG ARG A 18 8.377 -2.269 0.229 1.00 0.00 C ATOM 227 CD ARG A 18 8.523 -3.764 -0.061 1.00 0.00 C ATOM 228 NE ARG A 18 8.251 -3.901 -1.518 1.00 0.00 N ATOM 229 CZ ARG A 18 9.164 -3.564 -2.387 1.00 0.00 C ATOM 230 NH1 ARG A 18 10.331 -4.149 -2.367 1.00 0.00 N ATOM 231 NH2 ARG A 18 8.910 -2.641 -3.276 1.00 0.00 N ATOM 0 H ARG A 18 6.426 -0.560 2.719 1.00 0.00 H new ATOM 0 HA ARG A 18 7.362 0.176 -0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.446 -2.485 1.176 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.362 -2.202 -0.551 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.831 -1.686 -0.572 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.904 -2.012 1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.523 -4.119 0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.819 -4.351 0.529 1.00 0.00 H new ATOM 0 HE ARG A 18 7.351 -4.258 -1.837 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.529 -4.869 -1.672 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.045 -3.886 -3.046 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.998 -2.184 -3.291 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.624 -2.377 -3.956 1.00 0.00 H new ATOM 245 N CYS A 19 4.936 0.248 -0.864 1.00 0.00 N ATOM 246 CA CYS A 19 3.549 0.673 -1.186 1.00 0.00 C ATOM 247 C CYS A 19 2.701 -0.546 -1.562 1.00 0.00 C ATOM 248 O CYS A 19 3.081 -1.343 -2.395 1.00 0.00 O ATOM 249 CB CYS A 19 3.723 1.600 -2.382 1.00 0.00 C ATOM 250 SG CYS A 19 4.751 3.012 -1.908 1.00 0.00 S ATOM 0 H CYS A 19 5.556 0.162 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 19 3.043 1.158 -0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.186 1.061 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.750 1.946 -2.732 1.00 0.00 H new ATOM 255 N LYS A 20 1.553 -0.694 -0.961 1.00 0.00 N ATOM 256 CA LYS A 20 0.684 -1.859 -1.293 1.00 0.00 C ATOM 257 C LYS A 20 -0.761 -1.394 -1.485 1.00 0.00 C ATOM 258 O LYS A 20 -1.292 -0.674 -0.666 1.00 0.00 O ATOM 259 CB LYS A 20 0.790 -2.796 -0.090 1.00 0.00 C ATOM 260 CG LYS A 20 -0.213 -3.942 -0.249 1.00 0.00 C ATOM 261 CD LYS A 20 -1.279 -3.842 0.845 1.00 0.00 C ATOM 262 CE LYS A 20 -0.640 -4.113 2.209 1.00 0.00 C ATOM 263 NZ LYS A 20 -0.420 -5.585 2.246 1.00 0.00 N ATOM 0 H LYS A 20 1.179 -0.060 -0.255 1.00 0.00 H new ATOM 0 HA LYS A 20 0.989 -2.352 -2.216 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.802 -3.192 -0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.590 -2.248 0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.681 -3.897 -1.233 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.301 -4.901 -0.184 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.733 -2.851 0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.077 -4.560 0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.299 -3.571 2.320 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.292 -3.791 3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.564 -5.933 3.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.094 -6.053 1.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.551 -5.799 1.942 1.00 0.00 H new ATOM 277 N PRO A 21 -1.351 -1.821 -2.565 1.00 0.00 N ATOM 278 CA PRO A 21 -2.744 -1.434 -2.868 1.00 0.00 C ATOM 279 C PRO A 21 -3.739 -2.169 -1.975 1.00 0.00 C ATOM 280 O PRO A 21 -3.604 -3.344 -1.694 1.00 0.00 O ATOM 281 CB PRO A 21 -2.917 -1.788 -4.337 1.00 0.00 C ATOM 282 CG PRO A 21 -1.868 -2.816 -4.634 1.00 0.00 C ATOM 283 CD PRO A 21 -0.789 -2.705 -3.585 1.00 0.00 C ATOM 0 HA PRO A 21 -2.936 -0.378 -2.678 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.915 -2.181 -4.530 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.793 -0.908 -4.969 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.303 -3.816 -4.628 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.450 -2.656 -5.628 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.540 -3.681 -3.169 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.129 -2.293 -4.004 1.00 0.00 H new ATOM 291 N THR A 22 -4.733 -1.461 -1.522 1.00 0.00 N ATOM 292 CA THR A 22 -5.757 -2.067 -0.628 1.00 0.00 C ATOM 293 C THR A 22 -6.769 -2.873 -1.447 1.00 0.00 C ATOM 294 O THR A 22 -7.683 -3.467 -0.910 1.00 0.00 O ATOM 295 CB THR A 22 -6.435 -0.865 0.042 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.354 -0.277 -0.869 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.377 0.172 0.439 1.00 0.00 C ATOM 0 H THR A 22 -4.882 -0.475 -1.736 1.00 0.00 H new ATOM 0 HA THR A 22 -5.326 -2.757 0.098 1.00 0.00 H new ATOM 0 HB THR A 22 -6.964 -1.199 0.935 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.790 0.490 -0.444 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.863 1.024 0.914 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.670 -0.278 1.136 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.845 0.508 -0.451 1.00 0.00 H new ATOM 305 N PHE A 23 -6.617 -2.897 -2.744 1.00 0.00 N ATOM 306 CA PHE A 23 -7.573 -3.664 -3.590 1.00 0.00 C ATOM 307 C PHE A 23 -6.831 -4.733 -4.397 1.00 0.00 C ATOM 308 O PHE A 23 -6.960 -5.899 -4.059 1.00 0.00 O ATOM 309 CB PHE A 23 -8.196 -2.624 -4.520 1.00 0.00 C ATOM 310 CG PHE A 23 -9.586 -2.287 -4.037 1.00 0.00 C ATOM 311 CD1 PHE A 23 -9.755 -1.514 -2.882 1.00 0.00 C ATOM 312 CD2 PHE A 23 -10.704 -2.748 -4.740 1.00 0.00 C ATOM 313 CE1 PHE A 23 -11.043 -1.201 -2.431 1.00 0.00 C ATOM 314 CE2 PHE A 23 -11.992 -2.436 -4.290 1.00 0.00 C ATOM 315 CZ PHE A 23 -12.162 -1.662 -3.134 1.00 0.00 C ATOM 316 OXT PHE A 23 -6.148 -4.368 -5.340 1.00 0.00 O ATOM 0 H PHE A 23 -5.873 -2.419 -3.252 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.325 -4.184 -2.996 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -7.580 -1.725 -4.543 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -8.237 -3.009 -5.539 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.892 -1.159 -2.339 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -10.573 -3.345 -5.630 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -11.173 -0.604 -1.541 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -12.855 -2.792 -4.834 1.00 0.00 H new ATOM 0 HZ PHE A 23 -13.156 -1.421 -2.786 1.00 0.00 H new TER 326 PHE A 23