USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 158 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 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 1 ASN N :NH3+ 130:sc= 0.0943 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc=-0.00907 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -6.9! C(o=-6.9!,f=-8.3!) USER MOD Single : A 18 SER OG : rot -47:sc= 0.431 USER MOD Single : A 19 GLN : amide:sc= -1.57 K(o=-1.6,f=-0.0054) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 13.091 5.092 3.008 1.00 6.14 N ATOM 2 CA ASN A 1 11.707 4.922 3.498 1.00 6.04 C ATOM 3 C ASN A 1 10.751 5.719 2.627 1.00 5.09 C ATOM 4 O ASN A 1 11.151 6.702 1.999 1.00 5.01 O ATOM 5 CB ASN A 1 11.586 5.374 4.959 1.00 6.91 C ATOM 6 CG ASN A 1 11.800 6.866 5.139 1.00 7.70 C ATOM 7 OD1 ASN A 1 10.851 7.651 5.091 1.00 7.89 O ATOM 8 ND2 ASN A 1 13.043 7.268 5.352 1.00 8.43 N ATOM 0 H1 ASN A 1 13.711 5.350 3.802 1.00 6.14 H new ATOM 0 H2 ASN A 1 13.422 4.201 2.585 1.00 6.14 H new ATOM 0 H3 ASN A 1 13.115 5.845 2.291 1.00 6.14 H new ATOM 0 HA ASN A 1 11.449 3.864 3.444 1.00 6.04 H new ATOM 0 HB2 ASN A 1 10.599 5.106 5.336 1.00 6.91 H new ATOM 0 HB3 ASN A 1 12.315 4.833 5.562 1.00 6.91 H new ATOM 0 HD21 ASN A 1 13.243 8.260 5.484 1.00 8.43 H new ATOM 0 HD22 ASN A 1 13.801 6.586 5.385 1.00 8.43 H new ATOM 17 N ARG A 2 9.499 5.275 2.581 1.00 4.78 N ATOM 18 CA ARG A 2 8.458 5.918 1.786 1.00 4.32 C ATOM 19 C ARG A 2 8.865 6.025 0.323 1.00 3.68 C ATOM 20 O ARG A 2 8.632 7.041 -0.335 1.00 4.20 O ATOM 21 CB ARG A 2 8.097 7.294 2.353 1.00 5.24 C ATOM 22 CG ARG A 2 7.452 7.224 3.726 1.00 5.95 C ATOM 23 CD ARG A 2 6.230 6.316 3.718 1.00 6.77 C ATOM 24 NE ARG A 2 5.595 6.240 5.030 1.00 7.34 N ATOM 25 CZ ARG A 2 4.889 5.196 5.457 1.00 8.21 C ATOM 26 NH1 ARG A 2 4.782 4.101 4.710 1.00 8.61 N ATOM 27 NH2 ARG A 2 4.310 5.234 6.648 1.00 8.92 N ATOM 0 H ARG A 2 9.176 4.456 3.096 1.00 4.78 H new ATOM 0 HA ARG A 2 7.570 5.288 1.841 1.00 4.32 H new ATOM 0 HB2 ARG A 2 8.999 7.903 2.413 1.00 5.24 H new ATOM 0 HB3 ARG A 2 7.418 7.797 1.665 1.00 5.24 H new ATOM 0 HG2 ARG A 2 8.177 6.856 4.452 1.00 5.95 H new ATOM 0 HG3 ARG A 2 7.162 8.225 4.045 1.00 5.95 H new ATOM 0 HD2 ARG A 2 5.510 6.685 2.988 1.00 6.77 H new ATOM 0 HD3 ARG A 2 6.524 5.316 3.399 1.00 6.77 H new ATOM 0 HE ARG A 2 5.699 7.037 5.659 1.00 7.34 H new ATOM 0 HH11 ARG A 2 5.243 4.056 3.801 1.00 8.61 H new ATOM 0 HH12 ARG A 2 4.239 3.306 5.046 1.00 8.61 H new ATOM 0 HH21 ARG A 2 4.406 6.062 7.235 1.00 8.92 H new ATOM 0 HH22 ARG A 2 3.768 4.435 6.977 1.00 8.92 H new ATOM 41 N SER A 3 9.473 4.964 -0.179 1.00 3.06 N ATOM 42 CA SER A 3 9.855 4.880 -1.582 1.00 3.02 C ATOM 43 C SER A 3 9.836 3.427 -2.046 1.00 2.53 C ATOM 44 O SER A 3 9.739 3.139 -3.241 1.00 3.02 O ATOM 45 CB SER A 3 11.237 5.502 -1.800 1.00 3.96 C ATOM 46 OG SER A 3 11.240 6.871 -1.427 1.00 4.67 O ATOM 0 H SER A 3 9.716 4.139 0.370 1.00 3.06 H new ATOM 0 HA SER A 3 9.134 5.441 -2.176 1.00 3.02 H new ATOM 0 HB2 SER A 3 11.981 4.960 -1.216 1.00 3.96 H new ATOM 0 HB3 SER A 3 11.523 5.406 -2.847 1.00 3.96 H new ATOM 0 HG SER A 3 12.133 7.248 -1.573 1.00 4.67 H new ATOM 52 N GLY A 4 9.927 2.517 -1.089 1.00 2.15 N ATOM 53 CA GLY A 4 9.821 1.105 -1.390 1.00 2.20 C ATOM 54 C GLY A 4 8.687 0.458 -0.628 1.00 1.53 C ATOM 55 O GLY A 4 8.813 -0.669 -0.146 1.00 1.82 O ATOM 0 H GLY A 4 10.073 2.733 -0.103 1.00 2.15 H new ATOM 0 HA2 GLY A 4 9.664 0.971 -2.460 1.00 2.20 H new ATOM 0 HA3 GLY A 4 10.758 0.608 -1.141 1.00 2.20 H new ATOM 59 N ASP A 5 7.576 1.180 -0.511 1.00 1.01 N ATOM 60 CA ASP A 5 6.422 0.689 0.231 1.00 0.73 C ATOM 61 C ASP A 5 5.645 -0.305 -0.621 1.00 0.54 C ATOM 62 O ASP A 5 4.711 0.067 -1.334 1.00 0.50 O ATOM 63 CB ASP A 5 5.495 1.839 0.648 1.00 1.20 C ATOM 64 CG ASP A 5 6.206 2.950 1.398 1.00 2.13 C ATOM 65 OD1 ASP A 5 6.420 2.818 2.627 1.00 2.58 O ATOM 66 OD2 ASP A 5 6.544 3.969 0.764 1.00 2.88 O ATOM 0 H ASP A 5 7.452 2.106 -0.921 1.00 1.01 H new ATOM 0 HA ASP A 5 6.787 0.199 1.133 1.00 0.73 H new ATOM 0 HB2 ASP A 5 5.024 2.256 -0.242 1.00 1.20 H new ATOM 0 HB3 ASP A 5 4.696 1.442 1.275 1.00 1.20 H new ATOM 71 N THR A 6 6.047 -1.562 -0.559 1.00 0.63 N ATOM 72 CA THR A 6 5.410 -2.604 -1.342 1.00 0.55 C ATOM 73 C THR A 6 4.152 -3.106 -0.644 1.00 0.47 C ATOM 74 O THR A 6 4.218 -3.689 0.438 1.00 0.65 O ATOM 75 CB THR A 6 6.376 -3.786 -1.564 1.00 0.73 C ATOM 76 OG1 THR A 6 7.638 -3.297 -2.038 1.00 1.17 O ATOM 77 CG2 THR A 6 5.808 -4.773 -2.569 1.00 1.26 C ATOM 0 H THR A 6 6.815 -1.886 0.029 1.00 0.63 H new ATOM 0 HA THR A 6 5.139 -2.177 -2.308 1.00 0.55 H new ATOM 0 HB THR A 6 6.511 -4.299 -0.612 1.00 0.73 H new ATOM 0 HG1 THR A 6 8.250 -4.050 -2.176 1.00 1.17 H new ATOM 0 HG21 THR A 6 6.509 -5.596 -2.707 1.00 1.26 H new ATOM 0 HG22 THR A 6 4.859 -5.162 -2.200 1.00 1.26 H new ATOM 0 HG23 THR A 6 5.648 -4.270 -3.522 1.00 1.26 H new ATOM 85 N CYS A 7 3.005 -2.881 -1.266 1.00 0.27 N ATOM 86 CA CYS A 7 1.750 -3.316 -0.696 1.00 0.20 C ATOM 87 C CYS A 7 1.303 -4.614 -1.354 1.00 0.16 C ATOM 88 O CYS A 7 0.687 -4.607 -2.417 1.00 0.18 O ATOM 89 CB CYS A 7 0.691 -2.239 -0.887 1.00 0.19 C ATOM 90 SG CYS A 7 -0.609 -2.276 0.357 1.00 0.25 S ATOM 0 H CYS A 7 2.922 -2.401 -2.162 1.00 0.27 H new ATOM 0 HA CYS A 7 1.886 -3.491 0.371 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.172 -1.261 -0.868 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.242 -2.354 -1.873 1.00 0.19 H new ATOM 95 N PHE A 8 1.589 -5.724 -0.696 1.00 0.17 N ATOM 96 CA PHE A 8 1.295 -7.044 -1.242 1.00 0.19 C ATOM 97 C PHE A 8 -0.197 -7.379 -1.169 1.00 0.20 C ATOM 98 O PHE A 8 -0.631 -8.416 -1.670 1.00 0.32 O ATOM 99 CB PHE A 8 2.116 -8.105 -0.505 1.00 0.23 C ATOM 100 CG PHE A 8 2.083 -7.977 0.996 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.000 -8.452 1.719 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.128 -7.377 1.680 1.00 0.36 C ATOM 103 CE1 PHE A 8 0.961 -8.331 3.094 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.093 -7.253 3.055 1.00 0.45 C ATOM 105 CZ PHE A 8 2.035 -7.749 3.765 1.00 0.47 C ATOM 0 H PHE A 8 2.028 -5.740 0.225 1.00 0.17 H new ATOM 0 HA PHE A 8 1.571 -7.036 -2.296 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.747 -9.092 -0.783 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.151 -8.046 -0.841 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.177 -8.922 1.201 1.00 0.33 H new ATOM 0 HD2 PHE A 8 3.980 -7.002 1.132 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.103 -8.685 3.646 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.905 -6.762 3.572 1.00 0.45 H new ATOM 0 HZ PHE A 8 2.032 -7.690 4.843 1.00 0.47 H new ATOM 115 N ARG A 9 -0.981 -6.503 -0.555 1.00 0.18 N ATOM 116 CA ARG A 9 -2.413 -6.744 -0.412 1.00 0.23 C ATOM 117 C ARG A 9 -3.186 -6.265 -1.636 1.00 0.32 C ATOM 118 O ARG A 9 -4.174 -6.880 -2.032 1.00 0.83 O ATOM 119 CB ARG A 9 -2.958 -6.071 0.848 1.00 0.33 C ATOM 120 CG ARG A 9 -2.540 -6.755 2.142 1.00 0.58 C ATOM 121 CD ARG A 9 -3.028 -8.195 2.207 1.00 1.27 C ATOM 122 NE ARG A 9 -4.474 -8.298 2.014 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.102 -9.422 1.671 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.410 -10.538 1.460 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.419 -9.430 1.536 1.00 3.24 N ATOM 0 H ARG A 9 -0.654 -5.625 -0.150 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.551 -7.821 -0.322 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.620 -5.035 0.870 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -4.046 -6.050 0.795 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.454 -6.736 2.228 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.937 -6.199 2.991 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.519 -8.784 1.444 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.761 -8.624 3.173 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.036 -7.458 2.150 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -3.395 -10.535 1.561 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -4.894 -11.396 1.198 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -6.953 -8.576 1.695 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -6.900 -10.291 1.273 1.00 3.24 H new ATOM 139 N CYS A 10 -2.741 -5.174 -2.238 1.00 0.20 N ATOM 140 CA CYS A 10 -3.423 -4.637 -3.408 1.00 0.17 C ATOM 141 C CYS A 10 -2.520 -4.685 -4.638 1.00 0.16 C ATOM 142 O CYS A 10 -2.988 -4.586 -5.772 1.00 0.23 O ATOM 143 CB CYS A 10 -3.881 -3.202 -3.140 1.00 0.21 C ATOM 144 SG CYS A 10 -2.532 -2.053 -2.796 1.00 0.16 S ATOM 0 H CYS A 10 -1.920 -4.647 -1.941 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.298 -5.256 -3.607 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.439 -2.842 -4.004 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.568 -3.203 -2.294 1.00 0.21 H new ATOM 149 N GLY A 11 -1.222 -4.839 -4.405 1.00 0.14 N ATOM 150 CA GLY A 11 -0.269 -4.862 -5.497 1.00 0.19 C ATOM 151 C GLY A 11 0.288 -3.484 -5.795 1.00 0.19 C ATOM 152 O GLY A 11 1.169 -3.333 -6.638 1.00 0.25 O ATOM 0 H GLY A 11 -0.812 -4.949 -3.477 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.550 -5.538 -5.249 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.751 -5.259 -6.390 1.00 0.19 H new ATOM 156 N GLY A 12 -0.220 -2.477 -5.094 1.00 0.16 N ATOM 157 CA GLY A 12 0.203 -1.115 -5.339 1.00 0.17 C ATOM 158 C GLY A 12 1.456 -0.749 -4.573 1.00 0.16 C ATOM 159 O GLY A 12 2.053 -1.589 -3.893 1.00 0.38 O ATOM 0 H GLY A 12 -0.919 -2.582 -4.359 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.381 -0.980 -6.406 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.601 -0.433 -5.061 1.00 0.17 H new ATOM 163 N MET A 13 1.859 0.505 -4.684 1.00 0.18 N ATOM 164 CA MET A 13 3.028 0.999 -3.974 1.00 0.20 C ATOM 165 C MET A 13 2.684 2.297 -3.255 1.00 0.22 C ATOM 166 O MET A 13 1.688 2.947 -3.579 1.00 0.42 O ATOM 167 CB MET A 13 4.200 1.220 -4.941 1.00 0.32 C ATOM 168 CG MET A 13 4.031 2.415 -5.869 1.00 1.26 C ATOM 169 SD MET A 13 5.486 2.701 -6.895 1.00 1.77 S ATOM 170 CE MET A 13 4.957 4.131 -7.834 1.00 2.87 C ATOM 0 H MET A 13 1.392 1.204 -5.262 1.00 0.18 H new ATOM 0 HA MET A 13 3.331 0.253 -3.240 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.114 1.351 -4.362 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.332 0.322 -5.545 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.164 2.254 -6.510 1.00 1.26 H new ATOM 0 HG3 MET A 13 3.828 3.306 -5.276 1.00 1.26 H new ATOM 0 HE1 MET A 13 5.751 4.432 -8.518 1.00 2.87 H new ATOM 0 HE2 MET A 13 4.062 3.881 -8.404 1.00 2.87 H new ATOM 0 HE3 MET A 13 4.735 4.952 -7.152 1.00 2.87 H new ATOM 180 N GLY A 14 3.486 2.660 -2.267 1.00 0.17 N ATOM 181 CA GLY A 14 3.268 3.908 -1.563 1.00 0.21 C ATOM 182 C GLY A 14 2.650 3.700 -0.199 1.00 0.19 C ATOM 183 O GLY A 14 2.712 4.576 0.665 1.00 0.34 O ATOM 0 H GLY A 14 4.283 2.115 -1.939 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.218 4.430 -1.452 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.619 4.550 -2.159 1.00 0.21 H new ATOM 187 N HIS A 15 2.062 2.532 0.003 1.00 0.14 N ATOM 188 CA HIS A 15 1.423 2.217 1.266 1.00 0.16 C ATOM 189 C HIS A 15 1.582 0.741 1.579 1.00 0.20 C ATOM 190 O HIS A 15 2.020 -0.037 0.733 1.00 0.22 O ATOM 191 CB HIS A 15 -0.057 2.626 1.250 1.00 0.15 C ATOM 192 CG HIS A 15 -0.966 1.784 0.397 1.00 0.13 C ATOM 193 ND1 HIS A 15 -0.858 1.646 -0.971 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.065 1.080 0.756 1.00 0.13 C ATOM 195 CE1 HIS A 15 -1.882 0.876 -1.385 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.645 0.507 -0.371 1.00 0.14 N ATOM 0 H HIS A 15 2.015 1.788 -0.693 1.00 0.14 H new ATOM 0 HA HIS A 15 1.912 2.789 2.055 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.430 2.605 2.274 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.124 3.659 0.908 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.133 2.054 -1.562 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.436 0.978 1.765 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.057 0.596 -2.413 1.00 0.14 H new ATOM 204 N TRP A 16 1.237 0.369 2.799 1.00 0.27 N ATOM 205 CA TRP A 16 1.423 -0.993 3.263 1.00 0.36 C ATOM 206 C TRP A 16 0.093 -1.716 3.434 1.00 0.25 C ATOM 207 O TRP A 16 -0.973 -1.100 3.363 1.00 0.21 O ATOM 208 CB TRP A 16 2.234 -0.996 4.559 1.00 0.54 C ATOM 209 CG TRP A 16 3.670 -0.634 4.322 1.00 1.00 C ATOM 210 CD1 TRP A 16 4.223 0.612 4.381 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.732 -1.526 3.955 1.00 1.43 C ATOM 212 NE1 TRP A 16 5.560 0.552 4.079 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.899 -0.749 3.818 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.814 -2.906 3.734 1.00 1.77 C ATOM 215 CZ2 TRP A 16 7.126 -1.304 3.467 1.00 2.39 C ATOM 216 CZ3 TRP A 16 6.034 -3.453 3.388 1.00 2.34 C ATOM 217 CH2 TRP A 16 7.175 -2.654 3.257 1.00 2.56 C ATOM 0 H TRP A 16 0.824 0.996 3.489 1.00 0.27 H new ATOM 0 HA TRP A 16 1.981 -1.541 2.504 1.00 0.36 H new ATOM 0 HB2 TRP A 16 1.794 -0.291 5.264 1.00 0.54 H new ATOM 0 HB3 TRP A 16 2.180 -1.983 5.019 1.00 0.54 H new ATOM 0 HD1 TRP A 16 3.686 1.515 4.630 1.00 1.48 H new ATOM 0 HE1 TRP A 16 6.198 1.347 4.053 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.939 -3.531 3.832 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 8.008 -0.690 3.364 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 6.109 -4.517 3.215 1.00 2.34 H new ATOM 0 HH2 TRP A 16 8.114 -3.113 2.984 1.00 2.56 H new ATOM 228 N ALA A 17 0.197 -3.025 3.659 1.00 0.32 N ATOM 229 CA ALA A 17 -0.935 -3.955 3.684 1.00 0.43 C ATOM 230 C ALA A 17 -2.224 -3.381 4.273 1.00 0.43 C ATOM 231 O ALA A 17 -3.239 -3.298 3.584 1.00 0.59 O ATOM 232 CB ALA A 17 -0.534 -5.204 4.449 1.00 0.56 C ATOM 0 H ALA A 17 1.092 -3.481 3.833 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.166 -4.179 2.643 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.372 -5.901 4.472 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.317 -5.675 3.956 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.259 -4.934 5.468 1.00 0.56 H new ATOM 238 N SER A 18 -2.185 -2.976 5.531 1.00 0.41 N ATOM 239 CA SER A 18 -3.407 -2.627 6.249 1.00 0.54 C ATOM 240 C SER A 18 -3.782 -1.153 6.058 1.00 0.47 C ATOM 241 O SER A 18 -4.426 -0.551 6.921 1.00 0.59 O ATOM 242 CB SER A 18 -3.240 -2.951 7.739 1.00 0.72 C ATOM 243 OG SER A 18 -4.479 -2.887 8.428 1.00 1.47 O ATOM 0 H SER A 18 -1.329 -2.880 6.077 1.00 0.41 H new ATOM 0 HA SER A 18 -4.222 -3.221 5.837 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.812 -3.947 7.850 1.00 0.72 H new ATOM 0 HB3 SER A 18 -2.536 -2.250 8.188 1.00 0.72 H new ATOM 0 HG SER A 18 -4.947 -2.061 8.184 1.00 1.47 H new ATOM 249 N GLN A 19 -3.391 -0.568 4.931 1.00 0.35 N ATOM 250 CA GLN A 19 -3.704 0.831 4.665 1.00 0.32 C ATOM 251 C GLN A 19 -4.248 1.031 3.251 1.00 0.25 C ATOM 252 O GLN A 19 -4.228 2.150 2.738 1.00 0.29 O ATOM 253 CB GLN A 19 -2.460 1.703 4.849 1.00 0.38 C ATOM 254 CG GLN A 19 -1.807 1.584 6.216 1.00 0.53 C ATOM 255 CD GLN A 19 -0.560 2.442 6.336 1.00 1.46 C ATOM 256 OE1 GLN A 19 -0.196 2.884 7.427 1.00 2.15 O ATOM 257 NE2 GLN A 19 0.092 2.704 5.213 1.00 2.28 N ATOM 0 H GLN A 19 -2.862 -1.035 4.194 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.473 1.127 5.378 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.729 1.437 4.086 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.733 2.745 4.680 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -2.522 1.877 6.985 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.548 0.542 6.403 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -0.240 2.320 4.329 1.00 2.28 H new ATOM 0 HE22 GLN A 19 0.927 3.290 5.233 1.00 2.28 H new ATOM 266 N CYS A 20 -4.725 -0.043 2.621 1.00 0.28 N ATOM 267 CA CYS A 20 -5.244 0.041 1.254 1.00 0.34 C ATOM 268 C CYS A 20 -6.442 0.987 1.179 1.00 0.49 C ATOM 269 O CYS A 20 -7.446 0.775 1.865 1.00 0.56 O ATOM 270 CB CYS A 20 -5.661 -1.340 0.750 1.00 0.49 C ATOM 271 SG CYS A 20 -4.299 -2.504 0.512 1.00 0.34 S ATOM 0 H CYS A 20 -4.763 -0.976 3.031 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.445 0.430 0.623 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.369 -1.771 1.458 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.189 -1.222 -0.196 1.00 0.49 H new ATOM 276 N PRO A 21 -6.347 2.053 0.357 1.00 0.63 N ATOM 277 CA PRO A 21 -7.441 3.012 0.163 1.00 0.85 C ATOM 278 C PRO A 21 -8.737 2.330 -0.265 1.00 1.02 C ATOM 279 O PRO A 21 -8.718 1.275 -0.908 1.00 1.04 O ATOM 280 CB PRO A 21 -6.930 3.926 -0.953 1.00 1.00 C ATOM 281 CG PRO A 21 -5.448 3.821 -0.884 1.00 1.08 C ATOM 282 CD PRO A 21 -5.156 2.416 -0.439 1.00 0.68 C ATOM 0 HA PRO A 21 -7.683 3.541 1.085 1.00 0.85 H new ATOM 0 HB2 PRO A 21 -7.304 3.608 -1.926 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -7.261 4.954 -0.805 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -4.996 4.025 -1.855 1.00 1.08 H new ATOM 0 HG3 PRO A 21 -5.037 4.547 -0.182 1.00 1.08 H new ATOM 0 HD2 PRO A 21 -5.021 1.746 -1.288 1.00 0.68 H new ATOM 0 HD3 PRO A 21 -4.244 2.365 0.156 1.00 0.68 H new ATOM 290 N GLY A 22 -9.860 2.935 0.088 1.00 1.27 N ATOM 291 CA GLY A 22 -11.146 2.354 -0.235 1.00 1.55 C ATOM 292 C GLY A 22 -11.825 1.776 0.986 1.00 2.15 C ATOM 293 O GLY A 22 -12.655 0.873 0.880 1.00 2.56 O ATOM 0 H GLY A 22 -9.904 3.820 0.593 1.00 1.27 H new ATOM 0 HA2 GLY A 22 -11.787 3.115 -0.681 1.00 1.55 H new ATOM 0 HA3 GLY A 22 -11.014 1.571 -0.982 1.00 1.55 H new ATOM 297 N SER A 23 -11.460 2.288 2.148 1.00 2.74 N ATOM 298 CA SER A 23 -12.069 1.867 3.392 1.00 3.86 C ATOM 299 C SER A 23 -13.139 2.877 3.793 1.00 4.38 C ATOM 300 O SER A 23 -12.831 3.949 4.318 1.00 5.19 O ATOM 301 CB SER A 23 -11.003 1.735 4.486 1.00 4.76 C ATOM 302 OG SER A 23 -11.550 1.225 5.689 1.00 5.11 O ATOM 0 H SER A 23 -10.739 3.002 2.253 1.00 2.74 H new ATOM 0 HA SER A 23 -12.536 0.891 3.260 1.00 3.86 H new ATOM 0 HB2 SER A 23 -10.206 1.077 4.140 1.00 4.76 H new ATOM 0 HB3 SER A 23 -10.552 2.709 4.675 1.00 4.76 H new ATOM 0 HG SER A 23 -10.844 1.152 6.364 1.00 5.11 H new ATOM 308 N VAL A 24 -14.391 2.543 3.518 1.00 4.33 N ATOM 309 CA VAL A 24 -15.495 3.450 3.785 1.00 5.25 C ATOM 310 C VAL A 24 -15.838 3.472 5.275 1.00 5.66 C ATOM 311 O VAL A 24 -15.796 2.434 5.940 1.00 5.72 O ATOM 312 CB VAL A 24 -16.749 3.076 2.965 1.00 5.91 C ATOM 313 CG1 VAL A 24 -16.488 3.270 1.478 1.00 6.29 C ATOM 314 CG2 VAL A 24 -17.183 1.644 3.247 1.00 6.29 C ATOM 0 H VAL A 24 -14.667 1.650 3.110 1.00 4.33 H new ATOM 0 HA VAL A 24 -15.171 4.446 3.481 1.00 5.25 H new ATOM 0 HB VAL A 24 -17.560 3.739 3.268 1.00 5.91 H new ATOM 0 HG11 VAL A 24 -17.381 3.002 0.914 1.00 6.29 H new ATOM 0 HG12 VAL A 24 -16.237 4.313 1.286 1.00 6.29 H new ATOM 0 HG13 VAL A 24 -15.659 2.634 1.168 1.00 6.29 H new ATOM 0 HG21 VAL A 24 -18.068 1.409 2.656 1.00 6.29 H new ATOM 0 HG22 VAL A 24 -16.377 0.960 2.981 1.00 6.29 H new ATOM 0 HG23 VAL A 24 -17.415 1.536 4.306 1.00 6.29 H new ATOM 324 N PRO A 25 -16.148 4.656 5.831 1.00 6.30 N ATOM 325 CA PRO A 25 -16.522 4.807 7.227 1.00 7.07 C ATOM 326 C PRO A 25 -18.034 4.715 7.429 1.00 7.89 C ATOM 327 O PRO A 25 -18.740 5.687 7.091 1.00 8.27 O ATOM 328 CB PRO A 25 -16.012 6.212 7.575 1.00 7.72 C ATOM 329 CG PRO A 25 -15.731 6.899 6.267 1.00 7.51 C ATOM 330 CD PRO A 25 -16.149 5.959 5.163 1.00 6.68 C ATOM 331 OXT PRO A 25 -18.511 3.671 7.918 1.00 8.39 O ATOM 0 HA PRO A 25 -16.104 4.021 7.856 1.00 7.07 H new ATOM 0 HB2 PRO A 25 -16.755 6.763 8.151 1.00 7.72 H new ATOM 0 HB3 PRO A 25 -15.111 6.158 8.186 1.00 7.72 H new ATOM 0 HG2 PRO A 25 -16.281 7.837 6.201 1.00 7.51 H new ATOM 0 HG3 PRO A 25 -14.672 7.144 6.182 1.00 7.51 H new ATOM 0 HD2 PRO A 25 -17.133 6.211 4.768 1.00 6.68 H new ATOM 0 HD3 PRO A 25 -15.453 5.985 4.324 1.00 6.68 H new TER 339 PRO A 25 HETATM 340 ZN ZN A 101 -2.542 -1.482 -0.570 1.00 0.19 ZN