USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 16 THR OG1 : rot -178:sc= 1.06 USER MOD Set 1.2: A 23 THR OG1 : rot 98:sc= -0.414 USER MOD Single : A 1 CYS N :NH3+ -161:sc= 0 (180deg=-0.169) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.32 K(o=-1.3,f=-2.2!) USER MOD Single : A 12 THR OG1 : rot 71:sc= 0.938 USER MOD Single : A 18 SER OG : rot 4:sc= -2.79! USER MOD Single : A 25 ASN : amide:sc= -0.0721 K(o=-0.072,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.480 -2.867 -2.568 1.00 0.00 N ATOM 2 CA CYS A 1 3.429 -3.716 -2.034 1.00 0.00 C ATOM 3 C CYS A 1 2.808 -4.498 -3.192 1.00 0.00 C ATOM 4 O CYS A 1 2.473 -5.672 -3.044 1.00 0.00 O ATOM 5 CB CYS A 1 2.382 -2.905 -1.267 1.00 0.00 C ATOM 6 SG CYS A 1 2.999 -2.100 0.256 1.00 0.00 S ATOM 0 H3 CYS A 1 5.118 -2.579 -1.799 1.00 0.00 H new ATOM 0 HA CYS A 1 3.854 -4.414 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.980 -2.138 -1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.554 -3.564 -1.003 1.00 0.00 H new ATOM 11 N GLY A 2 2.673 -3.816 -4.320 1.00 0.00 N ATOM 12 CA GLY A 2 2.099 -4.433 -5.504 1.00 0.00 C ATOM 13 C GLY A 2 0.571 -4.360 -5.473 1.00 0.00 C ATOM 14 O GLY A 2 -0.086 -4.604 -6.484 1.00 0.00 O ATOM 0 H GLY A 2 2.951 -2.842 -4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.473 -3.932 -6.397 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.416 -5.474 -5.566 1.00 0.00 H new ATOM 18 N GLU A 3 0.050 -4.022 -4.303 1.00 0.00 N ATOM 19 CA GLU A 3 -1.389 -3.914 -4.127 1.00 0.00 C ATOM 20 C GLU A 3 -1.821 -2.447 -4.182 1.00 0.00 C ATOM 21 O GLU A 3 -0.981 -1.549 -4.203 1.00 0.00 O ATOM 22 CB GLU A 3 -1.832 -4.567 -2.817 1.00 0.00 C ATOM 23 CG GLU A 3 -1.418 -3.719 -1.613 1.00 0.00 C ATOM 24 CD GLU A 3 -1.706 -4.451 -0.301 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.806 -5.695 -0.356 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.820 -3.749 0.727 1.00 0.00 O ATOM 0 H GLU A 3 0.598 -3.819 -3.467 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.876 -4.447 -4.943 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.914 -4.697 -2.819 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.392 -5.561 -2.735 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.355 -3.485 -1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.955 -2.771 -1.630 1.00 0.00 H new ATOM 33 N THR A 4 -3.131 -2.250 -4.204 1.00 0.00 N ATOM 34 CA THR A 4 -3.685 -0.907 -4.256 1.00 0.00 C ATOM 35 C THR A 4 -4.748 -0.727 -3.171 1.00 0.00 C ATOM 36 O THR A 4 -5.504 -1.652 -2.877 1.00 0.00 O ATOM 37 CB THR A 4 -4.214 -0.669 -5.671 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.083 -1.774 -5.908 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.125 -0.816 -6.736 1.00 0.00 C ATOM 0 H THR A 4 -3.825 -2.997 -4.187 1.00 0.00 H new ATOM 0 HA THR A 4 -2.923 -0.156 -4.048 1.00 0.00 H new ATOM 0 HB THR A 4 -4.649 0.328 -5.732 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.472 -1.698 -6.804 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.554 -0.637 -7.722 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.332 -0.092 -6.548 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.712 -1.824 -6.698 1.00 0.00 H new ATOM 47 N CYS A 5 -4.773 0.471 -2.605 1.00 0.00 N ATOM 48 CA CYS A 5 -5.732 0.785 -1.559 1.00 0.00 C ATOM 49 C CYS A 5 -6.925 1.496 -2.199 1.00 0.00 C ATOM 50 O CYS A 5 -7.319 2.575 -1.759 1.00 0.00 O ATOM 51 CB CYS A 5 -5.099 1.621 -0.445 1.00 0.00 C ATOM 52 SG CYS A 5 -4.800 3.374 -0.876 1.00 0.00 S ATOM 0 H CYS A 5 -4.145 1.236 -2.851 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.072 -0.136 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.746 1.582 0.431 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.151 1.164 -0.162 1.00 0.00 H new ATOM 57 N VAL A 6 -7.469 0.863 -3.228 1.00 0.00 N ATOM 58 CA VAL A 6 -8.610 1.422 -3.933 1.00 0.00 C ATOM 59 C VAL A 6 -9.768 1.610 -2.952 1.00 0.00 C ATOM 60 O VAL A 6 -10.641 2.450 -3.169 1.00 0.00 O ATOM 61 CB VAL A 6 -8.975 0.535 -5.125 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.429 0.753 -5.546 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.022 0.774 -6.299 1.00 0.00 C ATOM 0 H VAL A 6 -7.141 -0.032 -3.591 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.364 2.404 -4.338 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.869 -0.504 -4.814 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.662 0.110 -6.395 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.089 0.509 -4.714 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.573 1.796 -5.830 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.304 0.131 -7.133 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.081 1.817 -6.609 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.002 0.544 -5.992 1.00 0.00 H new ATOM 73 N GLY A 7 -9.739 0.815 -1.892 1.00 0.00 N ATOM 74 CA GLY A 7 -10.776 0.884 -0.877 1.00 0.00 C ATOM 75 C GLY A 7 -10.478 1.990 0.138 1.00 0.00 C ATOM 76 O GLY A 7 -11.395 2.620 0.662 1.00 0.00 O ATOM 0 H GLY A 7 -9.014 0.120 -1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.741 1.070 -1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.852 -0.075 -0.364 1.00 0.00 H new ATOM 80 N GLY A 8 -9.170 2.158 0.407 1.00 0.00 N ATOM 81 CA GLY A 8 -8.745 3.200 1.327 1.00 0.00 C ATOM 82 C GLY A 8 -7.727 2.660 2.334 1.00 0.00 C ATOM 83 O GLY A 8 -7.072 3.431 3.033 1.00 0.00 O ATOM 0 H GLY A 8 -8.417 1.598 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.306 4.027 0.768 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.611 3.598 1.857 1.00 0.00 H new ATOM 87 N THR A 9 -7.627 1.340 2.376 1.00 0.00 N ATOM 88 CA THR A 9 -6.701 0.688 3.286 1.00 0.00 C ATOM 89 C THR A 9 -5.870 -0.359 2.542 1.00 0.00 C ATOM 90 O THR A 9 -6.230 -0.775 1.442 1.00 0.00 O ATOM 91 CB THR A 9 -7.509 0.108 4.449 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.746 -0.275 3.854 1.00 0.00 O ATOM 93 CG2 THR A 9 -7.903 1.171 5.476 1.00 0.00 C ATOM 0 H THR A 9 -8.172 0.704 1.794 1.00 0.00 H new ATOM 0 HA THR A 9 -5.982 1.398 3.694 1.00 0.00 H new ATOM 0 HB THR A 9 -6.929 -0.673 4.940 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.331 -0.663 4.537 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.474 0.706 6.280 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.004 1.630 5.888 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.512 1.935 4.993 1.00 0.00 H new ATOM 101 N CYS A 10 -4.774 -0.755 3.172 1.00 0.00 N ATOM 102 CA CYS A 10 -3.888 -1.745 2.583 1.00 0.00 C ATOM 103 C CYS A 10 -4.060 -3.059 3.349 1.00 0.00 C ATOM 104 O CYS A 10 -4.218 -3.054 4.569 1.00 0.00 O ATOM 105 CB CYS A 10 -2.433 -1.272 2.580 1.00 0.00 C ATOM 106 SG CYS A 10 -2.087 0.138 1.466 1.00 0.00 S ATOM 0 H CYS A 10 -4.479 -0.408 4.085 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.153 -1.898 1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.155 -0.991 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.794 -2.108 2.294 1.00 0.00 H new ATOM 111 N ASN A 11 -4.024 -4.152 2.601 1.00 0.00 N ATOM 112 CA ASN A 11 -4.173 -5.470 3.194 1.00 0.00 C ATOM 113 C ASN A 11 -2.796 -6.004 3.594 1.00 0.00 C ATOM 114 O ASN A 11 -2.653 -6.648 4.632 1.00 0.00 O ATOM 115 CB ASN A 11 -4.792 -6.454 2.200 1.00 0.00 C ATOM 116 CG ASN A 11 -5.020 -7.820 2.851 1.00 0.00 C ATOM 117 OD1 ASN A 11 -4.553 -8.102 3.942 1.00 0.00 O ATOM 118 ND2 ASN A 11 -5.761 -8.649 2.122 1.00 0.00 N ATOM 0 H ASN A 11 -3.894 -4.152 1.589 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.825 -5.377 4.063 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.740 -6.059 1.834 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.137 -6.564 1.336 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.970 -9.585 2.469 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.121 -8.349 1.216 1.00 0.00 H new ATOM 125 N THR A 12 -1.817 -5.716 2.748 1.00 0.00 N ATOM 126 CA THR A 12 -0.457 -6.159 3.000 1.00 0.00 C ATOM 127 C THR A 12 0.121 -5.441 4.222 1.00 0.00 C ATOM 128 O THR A 12 -0.152 -4.262 4.439 1.00 0.00 O ATOM 129 CB THR A 12 0.357 -5.936 1.724 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.124 -6.934 0.827 1.00 0.00 O ATOM 131 CG2 THR A 12 1.837 -6.281 1.905 1.00 0.00 C ATOM 0 H THR A 12 -1.939 -5.181 1.888 1.00 0.00 H new ATOM 0 HA THR A 12 -0.426 -7.221 3.242 1.00 0.00 H new ATOM 0 HB THR A 12 0.262 -4.896 1.410 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.033 -6.706 0.541 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.369 -6.105 0.970 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.263 -5.655 2.688 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.934 -7.330 2.186 1.00 0.00 H new ATOM 139 N PRO A 13 0.922 -6.198 5.002 1.00 0.00 N ATOM 140 CA PRO A 13 1.336 -5.739 6.317 1.00 0.00 C ATOM 141 C PRO A 13 2.410 -4.654 6.206 1.00 0.00 C ATOM 142 O PRO A 13 3.409 -4.833 5.511 1.00 0.00 O ATOM 143 CB PRO A 13 1.825 -6.987 7.033 1.00 0.00 C ATOM 144 CG PRO A 13 2.115 -8.005 5.942 1.00 0.00 C ATOM 145 CD PRO A 13 1.253 -7.598 4.757 1.00 0.00 C ATOM 0 HA PRO A 13 0.525 -5.269 6.873 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.720 -6.776 7.619 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.071 -7.361 7.726 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.172 -8.003 5.676 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.872 -9.014 6.274 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.791 -7.719 3.816 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.354 -8.212 4.692 1.00 0.00 H new ATOM 153 N GLY A 14 2.167 -3.553 6.902 1.00 0.00 N ATOM 154 CA GLY A 14 3.100 -2.439 6.890 1.00 0.00 C ATOM 155 C GLY A 14 2.983 -1.639 5.592 1.00 0.00 C ATOM 156 O GLY A 14 3.853 -0.828 5.277 1.00 0.00 O ATOM 0 H GLY A 14 1.338 -3.409 7.478 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.905 -1.787 7.742 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.118 -2.812 7.001 1.00 0.00 H new ATOM 160 N CYS A 15 1.900 -1.895 4.872 1.00 0.00 N ATOM 161 CA CYS A 15 1.658 -1.208 3.615 1.00 0.00 C ATOM 162 C CYS A 15 0.725 -0.026 3.885 1.00 0.00 C ATOM 163 O CYS A 15 -0.322 -0.187 4.509 1.00 0.00 O ATOM 164 CB CYS A 15 1.089 -2.153 2.555 1.00 0.00 C ATOM 165 SG CYS A 15 2.304 -3.315 1.831 1.00 0.00 S ATOM 0 H CYS A 15 1.181 -2.569 5.135 1.00 0.00 H new ATOM 0 HA CYS A 15 2.601 -0.840 3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.277 -2.729 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.655 -1.557 1.752 1.00 0.00 H new ATOM 170 N THR A 16 1.139 1.136 3.401 1.00 0.00 N ATOM 171 CA THR A 16 0.353 2.345 3.583 1.00 0.00 C ATOM 172 C THR A 16 -0.564 2.570 2.379 1.00 0.00 C ATOM 173 O THR A 16 -0.223 2.202 1.256 1.00 0.00 O ATOM 174 CB THR A 16 1.320 3.503 3.836 1.00 0.00 C ATOM 175 OG1 THR A 16 2.279 3.390 2.788 1.00 0.00 O ATOM 176 CG2 THR A 16 2.140 3.314 5.113 1.00 0.00 C ATOM 0 H THR A 16 2.008 1.266 2.883 1.00 0.00 H new ATOM 0 HA THR A 16 -0.309 2.262 4.445 1.00 0.00 H new ATOM 0 HB THR A 16 0.759 4.436 3.900 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.962 4.085 2.893 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.810 4.164 5.245 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.469 3.245 5.969 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.727 2.398 5.037 1.00 0.00 H new ATOM 184 N CYS A 17 -1.711 3.174 2.655 1.00 0.00 N ATOM 185 CA CYS A 17 -2.680 3.453 1.609 1.00 0.00 C ATOM 186 C CYS A 17 -2.249 4.729 0.883 1.00 0.00 C ATOM 187 O CYS A 17 -2.566 5.834 1.322 1.00 0.00 O ATOM 188 CB CYS A 17 -4.099 3.566 2.168 1.00 0.00 C ATOM 189 SG CYS A 17 -5.336 4.231 0.994 1.00 0.00 S ATOM 0 H CYS A 17 -1.991 3.478 3.588 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.704 2.624 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.425 2.579 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.077 4.205 3.051 1.00 0.00 H new ATOM 194 N SER A 18 -1.534 4.535 -0.215 1.00 0.00 N ATOM 195 CA SER A 18 -1.166 5.646 -1.076 1.00 0.00 C ATOM 196 C SER A 18 -2.068 5.673 -2.311 1.00 0.00 C ATOM 197 O SER A 18 -1.602 5.464 -3.430 1.00 0.00 O ATOM 198 CB SER A 18 0.303 5.557 -1.493 1.00 0.00 C ATOM 199 OG SER A 18 0.498 4.642 -2.568 1.00 0.00 O ATOM 0 H SER A 18 -1.199 3.624 -0.529 1.00 0.00 H new ATOM 0 HA SER A 18 -1.301 6.571 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.656 6.545 -1.789 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.904 5.246 -0.639 1.00 0.00 H new ATOM 0 HG SER A 18 -0.369 4.294 -2.863 1.00 0.00 H new ATOM 205 N TRP A 19 -3.345 5.931 -2.067 1.00 0.00 N ATOM 206 CA TRP A 19 -4.338 5.862 -3.125 1.00 0.00 C ATOM 207 C TRP A 19 -3.689 6.365 -4.416 1.00 0.00 C ATOM 208 O TRP A 19 -2.831 7.245 -4.382 1.00 0.00 O ATOM 209 CB TRP A 19 -5.598 6.643 -2.746 1.00 0.00 C ATOM 210 CG TRP A 19 -6.903 5.927 -3.100 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.594 5.054 -2.355 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.651 6.061 -4.327 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.728 4.616 -3.009 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.764 5.248 -4.247 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.396 6.843 -5.468 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.709 5.139 -5.273 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.351 6.722 -6.485 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.476 5.908 -6.419 1.00 0.00 C ATOM 0 H TRP A 19 -3.714 6.188 -1.152 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.667 4.834 -3.278 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.583 6.840 -1.674 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.578 7.610 -3.248 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.301 4.733 -1.366 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.413 3.951 -2.650 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.532 7.486 -5.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.572 4.496 -5.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -8.203 7.302 -7.384 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.167 5.869 -7.248 1.00 0.00 H new ATOM 229 N PRO A 20 -4.137 5.770 -5.554 1.00 0.00 N ATOM 230 CA PRO A 20 -5.016 4.614 -5.498 1.00 0.00 C ATOM 231 C PRO A 20 -4.242 3.355 -5.102 1.00 0.00 C ATOM 232 O PRO A 20 -4.841 2.336 -4.761 1.00 0.00 O ATOM 233 CB PRO A 20 -5.632 4.521 -6.884 1.00 0.00 C ATOM 234 CG PRO A 20 -4.731 5.338 -7.796 1.00 0.00 C ATOM 235 CD PRO A 20 -3.819 6.179 -6.919 1.00 0.00 C ATOM 0 HA PRO A 20 -5.791 4.711 -4.738 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.689 3.485 -7.217 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.649 4.913 -6.887 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.144 4.683 -8.439 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.327 5.976 -8.449 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.769 5.999 -7.152 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.000 7.244 -7.066 1.00 0.00 H new ATOM 243 N VAL A 21 -2.923 3.467 -5.160 1.00 0.00 N ATOM 244 CA VAL A 21 -2.065 2.313 -4.954 1.00 0.00 C ATOM 245 C VAL A 21 -1.599 2.282 -3.497 1.00 0.00 C ATOM 246 O VAL A 21 -1.868 3.210 -2.736 1.00 0.00 O ATOM 247 CB VAL A 21 -0.905 2.339 -5.951 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.219 3.254 -5.461 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.383 0.927 -6.223 1.00 0.00 C ATOM 0 H VAL A 21 -2.428 4.339 -5.347 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.616 1.391 -5.139 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.281 2.744 -6.891 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.031 3.254 -6.188 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.163 4.268 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.591 2.892 -4.502 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.441 0.975 -6.935 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.032 0.483 -5.291 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.185 0.316 -6.637 1.00 0.00 H new ATOM 259 N CYS A 22 -0.909 1.205 -3.152 1.00 0.00 N ATOM 260 CA CYS A 22 -0.404 1.041 -1.800 1.00 0.00 C ATOM 261 C CYS A 22 1.089 1.372 -1.801 1.00 0.00 C ATOM 262 O CYS A 22 1.696 1.515 -2.862 1.00 0.00 O ATOM 263 CB CYS A 22 -0.676 -0.365 -1.261 1.00 0.00 C ATOM 264 SG CYS A 22 -2.268 -0.553 -0.376 1.00 0.00 S ATOM 0 H CYS A 22 -0.688 0.437 -3.786 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.926 1.724 -1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.654 -1.069 -2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.134 -0.643 -0.586 1.00 0.00 H new ATOM 269 N THR A 23 1.639 1.484 -0.601 1.00 0.00 N ATOM 270 CA THR A 23 3.050 1.796 -0.451 1.00 0.00 C ATOM 271 C THR A 23 3.648 1.014 0.721 1.00 0.00 C ATOM 272 O THR A 23 2.918 0.408 1.504 1.00 0.00 O ATOM 273 CB THR A 23 3.186 3.313 -0.301 1.00 0.00 C ATOM 274 OG1 THR A 23 2.017 3.697 0.418 1.00 0.00 O ATOM 275 CG2 THR A 23 3.061 4.047 -1.637 1.00 0.00 C ATOM 0 H THR A 23 1.133 1.364 0.276 1.00 0.00 H new ATOM 0 HA THR A 23 3.618 1.489 -1.329 1.00 0.00 H new ATOM 0 HB THR A 23 4.149 3.548 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.233 3.787 1.370 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.165 5.120 -1.474 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.844 3.705 -2.314 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.085 3.840 -2.076 1.00 0.00 H new ATOM 283 N ARG A 24 4.970 1.052 0.803 1.00 0.00 N ATOM 284 CA ARG A 24 5.673 0.354 1.866 1.00 0.00 C ATOM 285 C ARG A 24 6.890 1.164 2.318 1.00 0.00 C ATOM 286 O ARG A 24 7.812 1.393 1.537 1.00 0.00 O ATOM 287 CB ARG A 24 6.133 -1.031 1.405 1.00 0.00 C ATOM 288 CG ARG A 24 7.223 -1.581 2.326 1.00 0.00 C ATOM 289 CD ARG A 24 7.013 -3.073 2.595 1.00 0.00 C ATOM 290 NE ARG A 24 8.278 -3.688 3.053 1.00 0.00 N ATOM 291 CZ ARG A 24 8.521 -5.006 3.039 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.586 -5.855 2.591 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.698 -5.475 3.474 1.00 0.00 N ATOM 0 H ARG A 24 5.572 1.555 0.151 1.00 0.00 H new ATOM 0 HA ARG A 24 4.981 0.236 2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.284 -1.714 1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.510 -0.972 0.384 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.201 -1.424 1.872 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.218 -1.034 3.269 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.239 -3.209 3.350 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.665 -3.569 1.689 1.00 0.00 H new ATOM 0 HE ARG A 24 9.011 -3.070 3.401 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.689 -5.498 2.261 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.771 -6.858 2.580 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.409 -4.829 3.816 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.883 -6.478 3.463 1.00 0.00 H new ATOM 307 N ASN A 25 6.853 1.575 3.577 1.00 0.00 N ATOM 308 CA ASN A 25 7.941 2.354 4.142 1.00 0.00 C ATOM 309 C ASN A 25 8.126 3.633 3.323 1.00 0.00 C ATOM 310 O ASN A 25 9.198 4.236 3.339 1.00 0.00 O ATOM 311 CB ASN A 25 9.256 1.574 4.102 1.00 0.00 C ATOM 312 CG ASN A 25 9.325 0.555 5.242 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.889 0.801 6.355 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.894 -0.598 4.904 1.00 0.00 N ATOM 0 H ASN A 25 6.086 1.383 4.222 1.00 0.00 H new ATOM 0 HA ASN A 25 7.689 2.583 5.177 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.349 1.061 3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.095 2.265 4.176 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.987 -1.343 5.595 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.238 -0.738 3.954 1.00 0.00 H new ATOM 321 N GLY A 26 7.063 4.010 2.627 1.00 0.00 N ATOM 322 CA GLY A 26 7.095 5.207 1.803 1.00 0.00 C ATOM 323 C GLY A 26 7.641 4.898 0.408 1.00 0.00 C ATOM 324 O GLY A 26 8.097 5.797 -0.297 1.00 0.00 O ATOM 0 H GLY A 26 6.175 3.508 2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.091 5.623 1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.716 5.965 2.281 1.00 0.00 H new ATOM 328 N LEU A 27 7.576 3.624 0.051 1.00 0.00 N ATOM 329 CA LEU A 27 8.059 3.185 -1.248 1.00 0.00 C ATOM 330 C LEU A 27 7.167 2.054 -1.763 1.00 0.00 C ATOM 331 O LEU A 27 6.923 1.079 -1.053 1.00 0.00 O ATOM 332 CB LEU A 27 9.541 2.814 -1.171 1.00 0.00 C ATOM 333 CG LEU A 27 10.450 3.824 -0.469 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.743 3.159 0.009 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.725 5.032 -1.367 1.00 0.00 C ATOM 0 H LEU A 27 7.196 2.881 0.638 1.00 0.00 H new ATOM 0 HA LEU A 27 7.995 3.997 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.629 1.857 -0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.911 2.666 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 27 9.931 4.192 0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.371 3.899 0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.503 2.359 0.710 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.277 2.744 -0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.374 5.734 -0.843 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.214 4.701 -2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.784 5.523 -1.615 1.00 0.00 H new ATOM 347 N PRO A 28 6.696 2.224 -3.016 1.00 0.00 N ATOM 348 CA PRO A 28 5.646 1.370 -3.544 1.00 0.00 C ATOM 349 C PRO A 28 6.192 -0.015 -3.900 1.00 0.00 C ATOM 350 O PRO A 28 6.543 -0.270 -5.051 1.00 0.00 O ATOM 351 CB PRO A 28 5.096 2.119 -4.747 1.00 0.00 C ATOM 352 CG PRO A 28 6.167 3.127 -5.132 1.00 0.00 C ATOM 353 CD PRO A 28 6.977 3.375 -3.869 1.00 0.00 C ATOM 0 HA PRO A 28 4.857 1.177 -2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.887 1.436 -5.571 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.159 2.619 -4.502 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.799 2.740 -5.932 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.720 4.052 -5.498 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.041 3.453 -4.090 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.682 4.307 -3.386 1.00 0.00 H new ATOM 361 N VAL A 29 6.247 -0.871 -2.891 1.00 0.00 N ATOM 362 CA VAL A 29 6.745 -2.223 -3.083 1.00 0.00 C ATOM 363 C VAL A 29 5.754 -3.218 -2.475 1.00 0.00 C ATOM 364 O VAL A 29 6.154 -4.255 -1.949 1.00 0.00 O ATOM 365 CB VAL A 29 8.153 -2.350 -2.499 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.136 -1.437 -3.235 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.153 -2.058 -0.998 1.00 0.00 C ATOM 0 H VAL A 29 5.955 -0.655 -1.938 1.00 0.00 H new ATOM 0 HA VAL A 29 6.826 -2.453 -4.145 1.00 0.00 H new ATOM 0 HB VAL A 29 8.482 -3.380 -2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.130 -1.546 -2.800 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.169 -1.712 -4.289 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.811 -0.401 -3.141 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.166 -2.155 -0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.794 -1.044 -0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.499 -2.767 -0.490 1.00 0.00 H new