USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 11 ASN : amide:sc= 1.04 K(o=2.2,f=1.1) USER MOD Set 1.2: A 12 THR OG1 : rot 96:sc= 1.19 USER MOD Single : A 1 CYS N :NH3+ 151:sc= 1 (180deg=0.193) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -150:sc= -0.314 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0518 USER MOD Single : A 21 LYS NZ :NH3+ -142:sc= 0.861 (180deg=-1.92) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.000979 K(o=-0.00098,f=0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.894 1.440 -3.238 1.00 0.00 N ATOM 2 CA CYS A 1 4.624 0.054 -3.589 1.00 0.00 C ATOM 3 C CYS A 1 3.703 -0.012 -4.800 1.00 0.00 C ATOM 4 O CYS A 1 3.885 -0.835 -5.694 1.00 0.00 O ATOM 5 CB CYS A 1 3.968 -0.662 -2.408 1.00 0.00 C ATOM 6 SG CYS A 1 4.532 -0.065 -0.781 1.00 0.00 S ATOM 0 H3 CYS A 1 5.074 1.511 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 1 5.567 -0.436 -3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.887 -0.539 -2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.172 -1.730 -2.484 1.00 0.00 H new ATOM 11 N GLY A 2 2.705 0.868 -4.808 1.00 0.00 N ATOM 12 CA GLY A 2 1.749 0.912 -5.897 1.00 0.00 C ATOM 13 C GLY A 2 0.843 -0.302 -5.907 1.00 0.00 C ATOM 14 O GLY A 2 0.222 -0.618 -6.920 1.00 0.00 O ATOM 0 H GLY A 2 2.542 1.556 -4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.144 1.815 -5.812 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.283 0.974 -6.845 1.00 0.00 H new ATOM 18 N GLU A 3 0.768 -0.979 -4.769 1.00 0.00 N ATOM 19 CA GLU A 3 -0.064 -2.162 -4.640 1.00 0.00 C ATOM 20 C GLU A 3 -1.485 -1.793 -4.265 1.00 0.00 C ATOM 21 O GLU A 3 -1.810 -0.625 -4.043 1.00 0.00 O ATOM 22 CB GLU A 3 0.473 -3.107 -3.565 1.00 0.00 C ATOM 23 CG GLU A 3 1.853 -3.663 -3.842 1.00 0.00 C ATOM 24 CD GLU A 3 2.277 -4.684 -2.805 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.640 -4.749 -1.732 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.254 -5.418 -3.052 1.00 0.00 O ATOM 0 H GLU A 3 1.276 -0.726 -3.921 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.049 -2.658 -5.611 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.494 -2.577 -2.613 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.223 -3.939 -3.451 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.866 -4.124 -4.830 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.575 -2.846 -3.862 1.00 0.00 H new ATOM 33 N THR A 4 -2.301 -2.816 -4.141 1.00 0.00 N ATOM 34 CA THR A 4 -3.679 -2.671 -3.737 1.00 0.00 C ATOM 35 C THR A 4 -3.956 -3.656 -2.623 1.00 0.00 C ATOM 36 O THR A 4 -3.348 -4.726 -2.572 1.00 0.00 O ATOM 37 CB THR A 4 -4.663 -2.924 -4.888 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.337 -4.154 -5.550 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.649 -1.778 -5.889 1.00 0.00 C ATOM 0 H THR A 4 -2.022 -3.781 -4.320 1.00 0.00 H new ATOM 0 HA THR A 4 -3.826 -1.642 -3.408 1.00 0.00 H new ATOM 0 HB THR A 4 -5.665 -2.993 -4.466 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.970 -4.309 -6.282 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.356 -1.987 -6.692 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.933 -0.853 -5.387 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.648 -1.672 -6.306 1.00 0.00 H new ATOM 47 N CYS A 5 -4.850 -3.303 -1.734 1.00 0.00 N ATOM 48 CA CYS A 5 -5.174 -4.172 -0.621 1.00 0.00 C ATOM 49 C CYS A 5 -6.532 -4.817 -0.783 1.00 0.00 C ATOM 50 O CYS A 5 -7.511 -4.163 -1.139 1.00 0.00 O ATOM 51 CB CYS A 5 -5.105 -3.406 0.692 1.00 0.00 C ATOM 52 SG CYS A 5 -5.496 -1.634 0.548 1.00 0.00 S ATOM 0 H CYS A 5 -5.367 -2.424 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.432 -4.970 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.796 -3.862 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.103 -3.512 1.109 1.00 0.00 H new ATOM 57 N VAL A 6 -6.583 -6.103 -0.497 1.00 0.00 N ATOM 58 CA VAL A 6 -7.817 -6.860 -0.587 1.00 0.00 C ATOM 59 C VAL A 6 -8.587 -6.718 0.715 1.00 0.00 C ATOM 60 O VAL A 6 -8.750 -7.668 1.480 1.00 0.00 O ATOM 61 CB VAL A 6 -7.563 -8.351 -0.896 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.858 -9.059 -1.273 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.527 -8.504 -2.001 1.00 0.00 C ATOM 0 H VAL A 6 -5.776 -6.650 -0.197 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.402 -6.457 -1.414 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.172 -8.819 0.008 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.651 -10.108 -1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.565 -8.989 -0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.286 -8.587 -2.157 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.364 -9.563 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.885 -8.013 -2.906 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.589 -8.045 -1.687 1.00 0.00 H new ATOM 73 N GLY A 7 -9.024 -5.502 0.965 1.00 0.00 N ATOM 74 CA GLY A 7 -9.748 -5.202 2.178 1.00 0.00 C ATOM 75 C GLY A 7 -8.812 -4.868 3.316 1.00 0.00 C ATOM 76 O GLY A 7 -9.146 -5.049 4.483 1.00 0.00 O ATOM 0 H GLY A 7 -8.889 -4.705 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.422 -4.363 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.367 -6.056 2.454 1.00 0.00 H new ATOM 80 N GLY A 8 -7.634 -4.363 2.968 1.00 0.00 N ATOM 81 CA GLY A 8 -6.665 -3.991 3.984 1.00 0.00 C ATOM 82 C GLY A 8 -5.398 -4.820 3.934 1.00 0.00 C ATOM 83 O GLY A 8 -4.421 -4.512 4.613 1.00 0.00 O ATOM 0 H GLY A 8 -7.333 -4.205 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.408 -2.939 3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.122 -4.097 4.968 1.00 0.00 H new ATOM 87 N THR A 9 -5.414 -5.881 3.146 1.00 0.00 N ATOM 88 CA THR A 9 -4.261 -6.762 3.036 1.00 0.00 C ATOM 89 C THR A 9 -3.287 -6.325 1.941 1.00 0.00 C ATOM 90 O THR A 9 -3.634 -6.297 0.762 1.00 0.00 O ATOM 91 CB THR A 9 -4.720 -8.199 2.751 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.844 -8.175 1.860 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.097 -8.918 4.038 1.00 0.00 C ATOM 0 H THR A 9 -6.212 -6.155 2.572 1.00 0.00 H new ATOM 0 HA THR A 9 -3.736 -6.710 3.990 1.00 0.00 H new ATOM 0 HB THR A 9 -3.895 -8.740 2.289 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.418 -8.950 2.036 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.418 -9.934 3.807 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.233 -8.953 4.702 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.910 -8.383 4.529 1.00 0.00 H new ATOM 101 N CYS A 10 -2.064 -6.007 2.346 1.00 0.00 N ATOM 102 CA CYS A 10 -1.020 -5.597 1.412 1.00 0.00 C ATOM 103 C CYS A 10 0.023 -6.700 1.263 1.00 0.00 C ATOM 104 O CYS A 10 0.288 -7.443 2.209 1.00 0.00 O ATOM 105 CB CYS A 10 -0.374 -4.290 1.869 1.00 0.00 C ATOM 106 SG CYS A 10 -1.472 -2.856 1.670 1.00 0.00 S ATOM 0 H CYS A 10 -1.768 -6.025 3.322 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.474 -5.425 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.086 -4.379 2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.541 -4.123 1.300 1.00 0.00 H new ATOM 111 N ASN A 11 0.584 -6.813 0.067 1.00 0.00 N ATOM 112 CA ASN A 11 1.579 -7.837 -0.232 1.00 0.00 C ATOM 113 C ASN A 11 2.956 -7.482 0.328 1.00 0.00 C ATOM 114 O ASN A 11 3.520 -8.232 1.126 1.00 0.00 O ATOM 115 CB ASN A 11 1.666 -8.038 -1.750 1.00 0.00 C ATOM 116 CG ASN A 11 2.878 -8.845 -2.177 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.992 -10.034 -1.880 1.00 0.00 O ATOM 118 ND2 ASN A 11 3.796 -8.194 -2.876 1.00 0.00 N ATOM 0 H ASN A 11 0.365 -6.202 -0.720 1.00 0.00 H new ATOM 0 HA ASN A 11 1.262 -8.762 0.250 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.763 -8.540 -2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.696 -7.064 -2.238 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.637 -8.679 -3.190 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.662 -7.208 -3.101 1.00 0.00 H new ATOM 125 N THR A 12 3.502 -6.351 -0.100 1.00 0.00 N ATOM 126 CA THR A 12 4.820 -5.930 0.354 1.00 0.00 C ATOM 127 C THR A 12 4.790 -5.419 1.796 1.00 0.00 C ATOM 128 O THR A 12 4.081 -4.460 2.127 1.00 0.00 O ATOM 129 CB THR A 12 5.416 -4.849 -0.573 1.00 0.00 C ATOM 130 OG1 THR A 12 5.542 -5.364 -1.903 1.00 0.00 O ATOM 131 CG2 THR A 12 6.783 -4.392 -0.083 1.00 0.00 C ATOM 0 H THR A 12 3.055 -5.712 -0.757 1.00 0.00 H new ATOM 0 HA THR A 12 5.458 -6.813 0.318 1.00 0.00 H new ATOM 0 HB THR A 12 4.741 -3.994 -0.566 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.763 -5.095 -2.433 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.175 -3.631 -0.757 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.689 -3.975 0.920 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.464 -5.243 -0.060 1.00 0.00 H new ATOM 139 N PRO A 13 5.579 -6.058 2.675 1.00 0.00 N ATOM 140 CA PRO A 13 5.667 -5.672 4.079 1.00 0.00 C ATOM 141 C PRO A 13 6.162 -4.244 4.223 1.00 0.00 C ATOM 142 O PRO A 13 7.210 -3.877 3.691 1.00 0.00 O ATOM 143 CB PRO A 13 6.677 -6.659 4.678 1.00 0.00 C ATOM 144 CG PRO A 13 6.743 -7.790 3.709 1.00 0.00 C ATOM 145 CD PRO A 13 6.450 -7.200 2.359 1.00 0.00 C ATOM 0 HA PRO A 13 4.699 -5.706 4.579 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.654 -6.193 4.806 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.356 -7.002 5.662 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.727 -8.259 3.724 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.017 -8.563 3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.361 -6.883 1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.953 -7.917 1.705 1.00 0.00 H new ATOM 153 N GLY A 14 5.386 -3.439 4.920 1.00 0.00 N ATOM 154 CA GLY A 14 5.736 -2.052 5.098 1.00 0.00 C ATOM 155 C GLY A 14 4.763 -1.160 4.377 1.00 0.00 C ATOM 156 O GLY A 14 4.665 0.036 4.656 1.00 0.00 O ATOM 0 H GLY A 14 4.515 -3.723 5.368 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.743 -1.807 6.160 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.744 -1.876 4.724 1.00 0.00 H new ATOM 160 N CYS A 15 4.028 -1.755 3.455 1.00 0.00 N ATOM 161 CA CYS A 15 3.033 -1.024 2.695 1.00 0.00 C ATOM 162 C CYS A 15 1.703 -1.070 3.431 1.00 0.00 C ATOM 163 O CYS A 15 1.107 -2.133 3.598 1.00 0.00 O ATOM 164 CB CYS A 15 2.894 -1.601 1.281 1.00 0.00 C ATOM 165 SG CYS A 15 4.479 -1.724 0.386 1.00 0.00 S ATOM 0 H CYS A 15 4.102 -2.744 3.215 1.00 0.00 H new ATOM 0 HA CYS A 15 3.351 0.014 2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.444 -2.592 1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.210 -0.976 0.708 1.00 0.00 H new ATOM 170 N THR A 16 1.253 0.086 3.881 1.00 0.00 N ATOM 171 CA THR A 16 0.001 0.188 4.606 1.00 0.00 C ATOM 172 C THR A 16 -1.147 0.460 3.649 1.00 0.00 C ATOM 173 O THR A 16 -1.008 1.204 2.675 1.00 0.00 O ATOM 174 CB THR A 16 0.062 1.275 5.707 1.00 0.00 C ATOM 175 OG1 THR A 16 -1.175 1.321 6.428 1.00 0.00 O ATOM 176 CG2 THR A 16 0.361 2.648 5.120 1.00 0.00 C ATOM 0 H THR A 16 1.740 0.973 3.756 1.00 0.00 H new ATOM 0 HA THR A 16 -0.172 -0.768 5.100 1.00 0.00 H new ATOM 0 HB THR A 16 0.872 1.010 6.387 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.123 2.011 7.122 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.396 3.386 5.921 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.322 2.623 4.607 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.422 2.919 4.411 1.00 0.00 H new ATOM 184 N CYS A 17 -2.270 -0.170 3.922 1.00 0.00 N ATOM 185 CA CYS A 17 -3.443 -0.032 3.091 1.00 0.00 C ATOM 186 C CYS A 17 -4.164 1.285 3.354 1.00 0.00 C ATOM 187 O CYS A 17 -4.580 1.576 4.477 1.00 0.00 O ATOM 188 CB CYS A 17 -4.371 -1.216 3.330 1.00 0.00 C ATOM 189 SG CYS A 17 -5.963 -1.108 2.449 1.00 0.00 S ATOM 0 H CYS A 17 -2.394 -0.789 4.723 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.131 -0.022 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.861 -2.130 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.565 -1.301 4.399 1.00 0.00 H new ATOM 194 N SER A 18 -4.300 2.077 2.306 1.00 0.00 N ATOM 195 CA SER A 18 -4.963 3.365 2.372 1.00 0.00 C ATOM 196 C SER A 18 -5.569 3.698 1.012 1.00 0.00 C ATOM 197 O SER A 18 -4.901 3.571 -0.016 1.00 0.00 O ATOM 198 CB SER A 18 -3.968 4.450 2.795 1.00 0.00 C ATOM 199 OG SER A 18 -3.367 4.131 4.038 1.00 0.00 O ATOM 0 H SER A 18 -3.950 1.841 1.377 1.00 0.00 H new ATOM 0 HA SER A 18 -5.760 3.322 3.114 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.197 4.559 2.032 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.480 5.409 2.870 1.00 0.00 H new ATOM 0 HG SER A 18 -2.735 4.837 4.286 1.00 0.00 H new ATOM 205 N TRP A 19 -6.833 4.111 1.010 1.00 0.00 N ATOM 206 CA TRP A 19 -7.539 4.461 -0.225 1.00 0.00 C ATOM 207 C TRP A 19 -7.478 3.323 -1.244 1.00 0.00 C ATOM 208 O TRP A 19 -7.243 3.556 -2.430 1.00 0.00 O ATOM 209 CB TRP A 19 -6.965 5.746 -0.839 1.00 0.00 C ATOM 210 CG TRP A 19 -7.218 6.981 -0.025 1.00 0.00 C ATOM 211 CD1 TRP A 19 -6.881 7.193 1.282 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.868 8.178 -0.469 1.00 0.00 C ATOM 213 NE1 TRP A 19 -7.281 8.447 1.675 1.00 0.00 N ATOM 214 CE2 TRP A 19 -7.889 9.071 0.618 1.00 0.00 C ATOM 215 CE3 TRP A 19 -8.433 8.581 -1.683 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -8.453 10.341 0.528 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.992 9.843 -1.771 1.00 0.00 C ATOM 218 CH2 TRP A 19 -8.998 10.709 -0.671 1.00 0.00 C ATOM 0 H TRP A 19 -7.395 4.213 1.855 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.584 4.632 0.036 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.890 5.624 -0.970 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -7.393 5.884 -1.832 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.374 6.479 1.914 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -7.147 8.848 2.603 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -8.433 7.919 -2.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -8.460 11.011 1.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -9.431 10.166 -2.703 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.442 11.688 -0.771 1.00 0.00 H new ATOM 229 N ASP A 20 -7.702 2.101 -0.764 1.00 0.00 N ATOM 230 CA ASP A 20 -7.700 0.890 -1.598 1.00 0.00 C ATOM 231 C ASP A 20 -6.351 0.653 -2.276 1.00 0.00 C ATOM 232 O ASP A 20 -6.275 -0.023 -3.302 1.00 0.00 O ATOM 233 CB ASP A 20 -8.798 0.957 -2.667 1.00 0.00 C ATOM 234 CG ASP A 20 -10.146 1.355 -2.103 1.00 0.00 C ATOM 235 OD1 ASP A 20 -10.650 0.647 -1.208 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.688 2.390 -2.550 1.00 0.00 O ATOM 0 H ASP A 20 -7.892 1.917 0.221 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.894 0.055 -0.925 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.506 1.672 -3.436 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.885 -0.015 -3.152 1.00 0.00 H new ATOM 241 N LYS A 21 -5.284 1.195 -1.702 1.00 0.00 N ATOM 242 CA LYS A 21 -3.945 1.021 -2.256 1.00 0.00 C ATOM 243 C LYS A 21 -2.923 0.974 -1.139 1.00 0.00 C ATOM 244 O LYS A 21 -3.157 1.482 -0.052 1.00 0.00 O ATOM 245 CB LYS A 21 -3.602 2.136 -3.245 1.00 0.00 C ATOM 246 CG LYS A 21 -4.220 1.935 -4.622 1.00 0.00 C ATOM 247 CD LYS A 21 -4.257 3.222 -5.428 1.00 0.00 C ATOM 248 CE LYS A 21 -5.350 4.156 -4.930 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.693 3.510 -4.975 1.00 0.00 N ATOM 0 H LYS A 21 -5.319 1.759 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.924 0.076 -2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.941 3.089 -2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.519 2.200 -3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.650 1.183 -5.168 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.233 1.549 -4.511 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.291 3.722 -5.363 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.425 2.990 -6.480 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.128 4.463 -3.908 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.361 5.060 -5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.405 4.210 -5.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.679 2.726 -5.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.933 3.143 -4.032 1.00 0.00 H new ATOM 263 N CYS A 22 -1.802 0.343 -1.400 1.00 0.00 N ATOM 264 CA CYS A 22 -0.766 0.218 -0.390 1.00 0.00 C ATOM 265 C CYS A 22 0.291 1.305 -0.538 1.00 0.00 C ATOM 266 O CYS A 22 0.963 1.410 -1.568 1.00 0.00 O ATOM 267 CB CYS A 22 -0.143 -1.176 -0.455 1.00 0.00 C ATOM 268 SG CYS A 22 -1.378 -2.503 -0.324 1.00 0.00 S ATOM 0 H CYS A 22 -1.581 -0.091 -2.296 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.222 0.350 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.401 -1.283 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.585 -1.282 0.349 1.00 0.00 H new ATOM 273 N THR A 23 0.429 2.109 0.505 1.00 0.00 N ATOM 274 CA THR A 23 1.392 3.191 0.527 1.00 0.00 C ATOM 275 C THR A 23 2.556 2.846 1.444 1.00 0.00 C ATOM 276 O THR A 23 2.438 1.996 2.322 1.00 0.00 O ATOM 277 CB THR A 23 0.752 4.514 0.993 1.00 0.00 C ATOM 278 OG1 THR A 23 0.116 4.330 2.264 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.268 5.014 -0.020 1.00 0.00 C ATOM 0 H THR A 23 -0.125 2.027 1.358 1.00 0.00 H new ATOM 0 HA THR A 23 1.753 3.323 -0.493 1.00 0.00 H new ATOM 0 HB THR A 23 1.543 5.259 1.085 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.287 5.175 2.554 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.704 5.948 0.334 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.223 5.183 -0.978 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.055 4.270 -0.142 1.00 0.00 H new ATOM 287 N ARG A 24 3.673 3.511 1.245 1.00 0.00 N ATOM 288 CA ARG A 24 4.850 3.282 2.055 1.00 0.00 C ATOM 289 C ARG A 24 5.394 4.625 2.517 1.00 0.00 C ATOM 290 O ARG A 24 5.671 5.498 1.700 1.00 0.00 O ATOM 291 CB ARG A 24 5.899 2.511 1.242 1.00 0.00 C ATOM 292 CG ARG A 24 6.959 1.797 2.077 1.00 0.00 C ATOM 293 CD ARG A 24 7.972 2.764 2.677 1.00 0.00 C ATOM 294 NE ARG A 24 8.641 3.581 1.658 1.00 0.00 N ATOM 295 CZ ARG A 24 9.511 3.107 0.760 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.843 1.818 0.756 1.00 0.00 N ATOM 297 NH2 ARG A 24 10.055 3.928 -0.134 1.00 0.00 N ATOM 0 H ARG A 24 3.791 4.221 0.522 1.00 0.00 H new ATOM 0 HA ARG A 24 4.597 2.682 2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.388 1.774 0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.397 3.206 0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.473 1.241 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.480 1.070 1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.468 3.418 3.389 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.720 2.201 3.235 1.00 0.00 H new ATOM 0 HE ARG A 24 8.428 4.578 1.633 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.433 1.184 1.441 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.507 1.465 0.067 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.808 4.918 -0.134 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.719 3.568 -0.820 1.00 0.00 H new ATOM 311 N ASN A 25 5.521 4.781 3.831 1.00 0.00 N ATOM 312 CA ASN A 25 6.020 6.020 4.437 1.00 0.00 C ATOM 313 C ASN A 25 5.147 7.214 4.042 1.00 0.00 C ATOM 314 O ASN A 25 5.623 8.336 3.909 1.00 0.00 O ATOM 315 CB ASN A 25 7.481 6.267 4.041 1.00 0.00 C ATOM 316 CG ASN A 25 8.265 7.019 5.107 1.00 0.00 C ATOM 317 OD1 ASN A 25 7.897 8.113 5.517 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.361 6.429 5.562 1.00 0.00 N ATOM 0 H ASN A 25 5.283 4.056 4.508 1.00 0.00 H new ATOM 0 HA ASN A 25 5.971 5.908 5.520 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.966 5.310 3.847 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.509 6.833 3.110 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.927 6.887 6.276 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.638 5.517 5.198 1.00 0.00 H new ATOM 325 N GLY A 26 3.857 6.957 3.876 1.00 0.00 N ATOM 326 CA GLY A 26 2.924 8.012 3.526 1.00 0.00 C ATOM 327 C GLY A 26 2.831 8.308 2.035 1.00 0.00 C ATOM 328 O GLY A 26 2.149 9.252 1.640 1.00 0.00 O ATOM 0 H GLY A 26 3.437 6.033 3.978 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.934 7.739 3.891 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.216 8.924 4.047 1.00 0.00 H new ATOM 332 N LEU A 27 3.485 7.513 1.194 1.00 0.00 N ATOM 333 CA LEU A 27 3.413 7.742 -0.246 1.00 0.00 C ATOM 334 C LEU A 27 3.357 6.421 -1.006 1.00 0.00 C ATOM 335 O LEU A 27 3.995 5.445 -0.617 1.00 0.00 O ATOM 336 CB LEU A 27 4.575 8.618 -0.754 1.00 0.00 C ATOM 337 CG LEU A 27 5.991 8.073 -0.549 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.924 8.631 -1.614 1.00 0.00 C ATOM 339 CD2 LEU A 27 6.516 8.432 0.831 1.00 0.00 C ATOM 0 H LEU A 27 4.060 6.719 1.476 1.00 0.00 H new ATOM 0 HA LEU A 27 2.490 8.290 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.429 8.791 -1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.510 9.588 -0.261 1.00 0.00 H new ATOM 0 HG LEU A 27 5.953 6.987 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.929 8.238 -1.460 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.567 8.337 -2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.946 9.719 -1.545 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.523 8.034 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.539 9.516 0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.863 8.004 1.591 1.00 0.00 H new ATOM 351 N PRO A 28 2.557 6.365 -2.082 1.00 0.00 N ATOM 352 CA PRO A 28 2.374 5.154 -2.897 1.00 0.00 C ATOM 353 C PRO A 28 3.636 4.720 -3.641 1.00 0.00 C ATOM 354 O PRO A 28 3.753 4.909 -4.849 1.00 0.00 O ATOM 355 CB PRO A 28 1.274 5.543 -3.896 1.00 0.00 C ATOM 356 CG PRO A 28 0.648 6.776 -3.339 1.00 0.00 C ATOM 357 CD PRO A 28 1.734 7.478 -2.580 1.00 0.00 C ATOM 0 HA PRO A 28 2.122 4.300 -2.268 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.691 5.727 -4.886 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.540 4.744 -4.003 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.255 7.409 -4.135 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.189 6.529 -2.686 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.306 8.149 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.333 8.081 -1.765 1.00 0.00 H new ATOM 365 N VAL A 29 4.569 4.128 -2.912 1.00 0.00 N ATOM 366 CA VAL A 29 5.814 3.651 -3.502 1.00 0.00 C ATOM 367 C VAL A 29 5.629 2.229 -4.009 1.00 0.00 C ATOM 368 O VAL A 29 6.133 1.859 -5.066 1.00 0.00 O ATOM 369 CB VAL A 29 6.977 3.674 -2.485 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.283 3.249 -3.144 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.119 5.051 -1.861 1.00 0.00 C ATOM 0 H VAL A 29 4.489 3.965 -1.908 1.00 0.00 H new ATOM 0 HA VAL A 29 6.065 4.320 -4.325 1.00 0.00 H new ATOM 0 HB VAL A 29 6.746 2.961 -1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.087 3.273 -2.408 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.180 2.237 -3.536 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.518 3.932 -3.960 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.944 5.044 -1.148 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.320 5.785 -2.641 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.196 5.314 -1.345 1.00 0.00 H new