USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 18 SER OG : rot 60:sc= 0.999 USER MOD Set 1.2: A 23 THR OG1 : rot -103:sc= 1.2 USER MOD Single : A 1 CYS N :NH3+ 175:sc= 0 (180deg=-0.0485) 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= 0 K(o=0,f=-0.97) USER MOD Single : A 12 THR OG1 : rot 131:sc= 1.3 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00646 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 21 LYS NZ :NH3+ -104:sc= 1.22 (180deg=-0.135) USER MOD Single : A 25 ASN : amide:sc= -1.54 K(o=-1.5,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.338 -0.185 -4.429 1.00 0.00 N ATOM 2 CA CYS A 1 2.925 -1.546 -4.107 1.00 0.00 C ATOM 3 C CYS A 1 1.748 -1.981 -4.975 1.00 0.00 C ATOM 4 O CYS A 1 1.667 -3.129 -5.396 1.00 0.00 O ATOM 5 CB CYS A 1 2.577 -1.681 -2.624 1.00 0.00 C ATOM 6 SG CYS A 1 3.984 -2.171 -1.567 1.00 0.00 S ATOM 0 H3 CYS A 1 4.083 0.117 -3.769 1.00 0.00 H new ATOM 0 HA CYS A 1 3.767 -2.205 -4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.183 -0.730 -2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.781 -2.417 -2.515 1.00 0.00 H new ATOM 11 N GLY A 2 0.838 -1.051 -5.250 1.00 0.00 N ATOM 12 CA GLY A 2 -0.317 -1.358 -6.078 1.00 0.00 C ATOM 13 C GLY A 2 -1.380 -2.170 -5.350 1.00 0.00 C ATOM 14 O GLY A 2 -2.567 -2.096 -5.689 1.00 0.00 O ATOM 0 H GLY A 2 0.879 -0.089 -4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.760 -0.427 -6.432 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.012 -1.909 -6.959 1.00 0.00 H new ATOM 18 N GLU A 3 -0.941 -2.950 -4.366 1.00 0.00 N ATOM 19 CA GLU A 3 -1.809 -3.807 -3.564 1.00 0.00 C ATOM 20 C GLU A 3 -2.893 -3.012 -2.849 1.00 0.00 C ATOM 21 O GLU A 3 -2.874 -1.778 -2.824 1.00 0.00 O ATOM 22 CB GLU A 3 -0.982 -4.539 -2.517 1.00 0.00 C ATOM 23 CG GLU A 3 0.221 -5.273 -3.073 1.00 0.00 C ATOM 24 CD GLU A 3 1.368 -5.306 -2.087 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.186 -5.815 -0.962 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.455 -4.805 -2.431 1.00 0.00 O ATOM 0 H GLU A 3 0.042 -3.005 -4.100 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.286 -4.511 -4.246 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.642 -3.820 -1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.622 -5.254 -2.000 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.064 -6.293 -3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.548 -4.789 -3.994 1.00 0.00 H new ATOM 33 N THR A 4 -3.815 -3.739 -2.237 1.00 0.00 N ATOM 34 CA THR A 4 -4.895 -3.138 -1.476 1.00 0.00 C ATOM 35 C THR A 4 -4.790 -3.585 -0.024 1.00 0.00 C ATOM 36 O THR A 4 -3.891 -4.348 0.330 1.00 0.00 O ATOM 37 CB THR A 4 -6.266 -3.549 -2.039 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.123 -3.916 -3.419 1.00 0.00 O ATOM 39 CG2 THR A 4 -7.273 -2.414 -1.920 1.00 0.00 C ATOM 0 H THR A 4 -3.834 -4.759 -2.255 1.00 0.00 H new ATOM 0 HA THR A 4 -4.808 -2.054 -1.546 1.00 0.00 H new ATOM 0 HB THR A 4 -6.634 -4.396 -1.460 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.995 -4.180 -3.779 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.232 -2.735 -2.326 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.395 -2.144 -0.871 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.914 -1.549 -2.478 1.00 0.00 H new ATOM 47 N CYS A 5 -5.701 -3.128 0.805 1.00 0.00 N ATOM 48 CA CYS A 5 -5.692 -3.494 2.210 1.00 0.00 C ATOM 49 C CYS A 5 -7.046 -4.009 2.660 1.00 0.00 C ATOM 50 O CYS A 5 -8.085 -3.424 2.354 1.00 0.00 O ATOM 51 CB CYS A 5 -5.240 -2.314 3.069 1.00 0.00 C ATOM 52 SG CYS A 5 -5.706 -0.676 2.436 1.00 0.00 S ATOM 0 H CYS A 5 -6.459 -2.502 0.534 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.977 -4.306 2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.657 -2.432 4.069 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.155 -2.352 3.170 1.00 0.00 H new ATOM 57 N VAL A 6 -7.017 -5.113 3.398 1.00 0.00 N ATOM 58 CA VAL A 6 -8.225 -5.742 3.918 1.00 0.00 C ATOM 59 C VAL A 6 -8.676 -5.008 5.176 1.00 0.00 C ATOM 60 O VAL A 6 -8.835 -5.591 6.247 1.00 0.00 O ATOM 61 CB VAL A 6 -7.996 -7.239 4.233 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.322 -7.964 4.427 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.180 -7.902 3.134 1.00 0.00 C ATOM 0 H VAL A 6 -6.156 -5.597 3.652 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.999 -5.680 3.154 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.434 -7.304 5.165 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.133 -9.015 4.647 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.866 -7.511 5.256 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.916 -7.885 3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.031 -8.954 3.376 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.712 -7.819 2.186 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.212 -7.408 3.051 1.00 0.00 H new ATOM 73 N GLY A 7 -8.836 -3.709 5.031 1.00 0.00 N ATOM 74 CA GLY A 7 -9.231 -2.869 6.140 1.00 0.00 C ATOM 75 C GLY A 7 -8.094 -1.977 6.575 1.00 0.00 C ATOM 76 O GLY A 7 -8.280 -0.788 6.817 1.00 0.00 O ATOM 0 H GLY A 7 -8.698 -3.211 4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.087 -2.259 5.852 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.550 -3.491 6.976 1.00 0.00 H new ATOM 80 N GLY A 8 -6.906 -2.560 6.662 1.00 0.00 N ATOM 81 CA GLY A 8 -5.739 -1.804 7.058 1.00 0.00 C ATOM 82 C GLY A 8 -4.489 -2.654 7.090 1.00 0.00 C ATOM 83 O GLY A 8 -3.619 -2.457 7.935 1.00 0.00 O ATOM 0 H GLY A 8 -6.732 -3.545 6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.594 -0.974 6.366 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.907 -1.371 8.044 1.00 0.00 H new ATOM 87 N THR A 9 -4.390 -3.596 6.165 1.00 0.00 N ATOM 88 CA THR A 9 -3.233 -4.470 6.091 1.00 0.00 C ATOM 89 C THR A 9 -2.778 -4.627 4.656 1.00 0.00 C ATOM 90 O THR A 9 -3.599 -4.730 3.750 1.00 0.00 O ATOM 91 CB THR A 9 -3.528 -5.860 6.673 1.00 0.00 C ATOM 92 OG1 THR A 9 -4.809 -6.318 6.216 1.00 0.00 O ATOM 93 CG2 THR A 9 -3.498 -5.840 8.194 1.00 0.00 C ATOM 0 H THR A 9 -5.100 -3.774 5.454 1.00 0.00 H new ATOM 0 HA THR A 9 -2.446 -4.004 6.684 1.00 0.00 H new ATOM 0 HB THR A 9 -2.752 -6.543 6.328 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.991 -7.206 6.589 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.711 -6.839 8.575 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.512 -5.524 8.534 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.250 -5.143 8.564 1.00 0.00 H new ATOM 101 N CYS A 10 -1.479 -4.652 4.456 1.00 0.00 N ATOM 102 CA CYS A 10 -0.920 -4.801 3.132 1.00 0.00 C ATOM 103 C CYS A 10 0.124 -5.909 3.130 1.00 0.00 C ATOM 104 O CYS A 10 0.829 -6.104 4.122 1.00 0.00 O ATOM 105 CB CYS A 10 -0.342 -3.465 2.657 1.00 0.00 C ATOM 106 SG CYS A 10 -1.614 -2.246 2.225 1.00 0.00 S ATOM 0 H CYS A 10 -0.786 -4.570 5.200 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.704 -5.088 2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.295 -3.053 3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.293 -3.640 1.789 1.00 0.00 H new ATOM 111 N ASN A 11 0.174 -6.661 2.035 1.00 0.00 N ATOM 112 CA ASN A 11 1.088 -7.794 1.907 1.00 0.00 C ATOM 113 C ASN A 11 2.547 -7.388 2.001 1.00 0.00 C ATOM 114 O ASN A 11 3.287 -7.909 2.837 1.00 0.00 O ATOM 115 CB ASN A 11 0.844 -8.537 0.588 1.00 0.00 C ATOM 116 CG ASN A 11 -0.481 -9.276 0.566 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.549 -8.677 0.688 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.422 -10.591 0.408 1.00 0.00 N ATOM 0 H ASN A 11 -0.413 -6.505 1.216 1.00 0.00 H new ATOM 0 HA ASN A 11 0.879 -8.455 2.748 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.871 -7.824 -0.236 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.654 -9.247 0.421 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.281 -11.141 0.384 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.482 -11.053 0.310 1.00 0.00 H new ATOM 125 N THR A 12 2.966 -6.483 1.138 1.00 0.00 N ATOM 126 CA THR A 12 4.353 -6.041 1.128 1.00 0.00 C ATOM 127 C THR A 12 4.689 -5.186 2.350 1.00 0.00 C ATOM 128 O THR A 12 4.157 -4.077 2.530 1.00 0.00 O ATOM 129 CB THR A 12 4.694 -5.263 -0.149 1.00 0.00 C ATOM 130 OG1 THR A 12 4.418 -6.067 -1.301 1.00 0.00 O ATOM 131 CG2 THR A 12 6.159 -4.852 -0.159 1.00 0.00 C ATOM 0 H THR A 12 2.372 -6.040 0.437 1.00 0.00 H new ATOM 0 HA THR A 12 4.959 -6.946 1.159 1.00 0.00 H new ATOM 0 HB THR A 12 4.078 -4.364 -0.173 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.896 -5.546 -1.946 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.376 -4.302 -1.075 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.365 -4.218 0.703 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.787 -5.742 -0.113 1.00 0.00 H new ATOM 139 N PRO A 13 5.605 -5.686 3.198 1.00 0.00 N ATOM 140 CA PRO A 13 6.037 -4.977 4.395 1.00 0.00 C ATOM 141 C PRO A 13 6.623 -3.625 4.037 1.00 0.00 C ATOM 142 O PRO A 13 7.464 -3.510 3.145 1.00 0.00 O ATOM 143 CB PRO A 13 7.105 -5.886 5.009 1.00 0.00 C ATOM 144 CG PRO A 13 6.862 -7.228 4.410 1.00 0.00 C ATOM 145 CD PRO A 13 6.298 -6.975 3.041 1.00 0.00 C ATOM 0 HA PRO A 13 5.214 -4.780 5.082 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.108 -5.527 4.779 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.019 -5.917 6.095 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.787 -7.802 4.351 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.166 -7.806 5.018 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.082 -6.922 2.286 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.613 -7.766 2.735 1.00 0.00 H new ATOM 153 N GLY A 14 6.149 -2.602 4.713 1.00 0.00 N ATOM 154 CA GLY A 14 6.609 -1.269 4.432 1.00 0.00 C ATOM 155 C GLY A 14 5.520 -0.443 3.793 1.00 0.00 C ATOM 156 O GLY A 14 5.489 0.778 3.945 1.00 0.00 O ATOM 0 H GLY A 14 5.451 -2.670 5.454 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.937 -0.792 5.355 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.474 -1.311 3.770 1.00 0.00 H new ATOM 160 N CYS A 15 4.607 -1.102 3.083 1.00 0.00 N ATOM 161 CA CYS A 15 3.518 -0.380 2.450 1.00 0.00 C ATOM 162 C CYS A 15 2.335 -0.251 3.391 1.00 0.00 C ATOM 163 O CYS A 15 1.666 -1.227 3.721 1.00 0.00 O ATOM 164 CB CYS A 15 3.086 -1.025 1.129 1.00 0.00 C ATOM 165 SG CYS A 15 4.214 -0.644 -0.258 1.00 0.00 S ATOM 0 H CYS A 15 4.602 -2.111 2.936 1.00 0.00 H new ATOM 0 HA CYS A 15 3.891 0.617 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.033 -2.106 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.082 -0.685 0.877 1.00 0.00 H new ATOM 170 N THR A 16 2.082 0.977 3.802 1.00 0.00 N ATOM 171 CA THR A 16 0.981 1.283 4.683 1.00 0.00 C ATOM 172 C THR A 16 -0.300 1.359 3.866 1.00 0.00 C ATOM 173 O THR A 16 -0.288 1.836 2.726 1.00 0.00 O ATOM 174 CB THR A 16 1.218 2.620 5.407 1.00 0.00 C ATOM 175 OG1 THR A 16 2.625 2.812 5.612 1.00 0.00 O ATOM 176 CG2 THR A 16 0.504 2.640 6.752 1.00 0.00 C ATOM 0 H THR A 16 2.637 1.789 3.532 1.00 0.00 H new ATOM 0 HA THR A 16 0.898 0.498 5.435 1.00 0.00 H new ATOM 0 HB THR A 16 0.820 3.424 4.788 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.775 3.664 6.072 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.685 3.594 7.246 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.567 2.509 6.597 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.882 1.831 7.377 1.00 0.00 H new ATOM 184 N CYS A 17 -1.392 0.880 4.435 1.00 0.00 N ATOM 185 CA CYS A 17 -2.666 0.893 3.743 1.00 0.00 C ATOM 186 C CYS A 17 -3.096 2.329 3.441 1.00 0.00 C ATOM 187 O CYS A 17 -3.205 3.157 4.344 1.00 0.00 O ATOM 188 CB CYS A 17 -3.738 0.203 4.592 1.00 0.00 C ATOM 189 SG CYS A 17 -5.457 0.519 4.056 1.00 0.00 S ATOM 0 H CYS A 17 -1.421 0.478 5.372 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.551 0.353 2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.559 -0.872 4.576 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.629 0.529 5.626 1.00 0.00 H new ATOM 194 N SER A 18 -3.350 2.614 2.176 1.00 0.00 N ATOM 195 CA SER A 18 -3.789 3.934 1.758 1.00 0.00 C ATOM 196 C SER A 18 -5.071 3.777 0.948 1.00 0.00 C ATOM 197 O SER A 18 -5.581 2.666 0.841 1.00 0.00 O ATOM 198 CB SER A 18 -2.697 4.634 0.942 1.00 0.00 C ATOM 199 OG SER A 18 -1.448 4.573 1.613 1.00 0.00 O ATOM 0 H SER A 18 -3.259 1.942 1.414 1.00 0.00 H new ATOM 0 HA SER A 18 -3.984 4.558 2.630 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.612 4.164 -0.038 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.974 5.675 0.773 1.00 0.00 H new ATOM 0 HG SER A 18 -1.190 3.636 1.739 1.00 0.00 H new ATOM 205 N LYS A 19 -5.589 4.880 0.397 1.00 0.00 N ATOM 206 CA LYS A 19 -6.836 4.872 -0.389 1.00 0.00 C ATOM 207 C LYS A 19 -6.870 3.769 -1.454 1.00 0.00 C ATOM 208 O LYS A 19 -6.526 3.998 -2.612 1.00 0.00 O ATOM 209 CB LYS A 19 -7.047 6.238 -1.049 1.00 0.00 C ATOM 210 CG LYS A 19 -7.173 7.388 -0.058 1.00 0.00 C ATOM 211 CD LYS A 19 -8.413 7.255 0.819 1.00 0.00 C ATOM 212 CE LYS A 19 -9.695 7.423 0.013 1.00 0.00 C ATOM 213 NZ LYS A 19 -10.908 7.339 0.875 1.00 0.00 N ATOM 0 H LYS A 19 -5.161 5.802 0.480 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.646 4.662 0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.212 6.439 -1.720 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.947 6.199 -1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.285 7.421 0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.213 8.332 -0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.413 6.278 1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.380 8.003 1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.679 8.385 -0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.743 6.653 -0.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.759 7.458 0.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.937 6.411 1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.875 8.089 1.595 1.00 0.00 H new ATOM 227 N ASN A 20 -7.294 2.575 -1.028 1.00 0.00 N ATOM 228 CA ASN A 20 -7.400 1.389 -1.883 1.00 0.00 C ATOM 229 C ASN A 20 -6.049 0.985 -2.470 1.00 0.00 C ATOM 230 O ASN A 20 -5.996 0.204 -3.424 1.00 0.00 O ATOM 231 CB ASN A 20 -8.409 1.610 -3.018 1.00 0.00 C ATOM 232 CG ASN A 20 -9.804 1.926 -2.513 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.359 1.209 -1.685 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.386 3.004 -3.019 1.00 0.00 N ATOM 0 H ASN A 20 -7.578 2.403 -0.064 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.753 0.578 -1.246 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.063 2.427 -3.651 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.447 0.717 -3.642 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.327 3.262 -2.722 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.893 3.575 -3.705 1.00 0.00 H new ATOM 241 N LYS A 21 -4.965 1.523 -1.919 1.00 0.00 N ATOM 242 CA LYS A 21 -3.626 1.224 -2.414 1.00 0.00 C ATOM 243 C LYS A 21 -2.594 1.246 -1.304 1.00 0.00 C ATOM 244 O LYS A 21 -2.644 2.087 -0.421 1.00 0.00 O ATOM 245 CB LYS A 21 -3.232 2.250 -3.472 1.00 0.00 C ATOM 246 CG LYS A 21 -4.086 2.176 -4.714 1.00 0.00 C ATOM 247 CD LYS A 21 -3.735 0.951 -5.539 1.00 0.00 C ATOM 248 CE LYS A 21 -4.850 0.576 -6.498 1.00 0.00 C ATOM 249 NZ LYS A 21 -4.676 -0.804 -7.021 1.00 0.00 N ATOM 0 H LYS A 21 -4.988 2.168 -1.129 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.650 0.221 -2.839 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.307 3.250 -3.046 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.188 2.098 -3.746 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.139 2.142 -4.435 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.944 3.076 -5.313 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.821 1.142 -6.102 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.531 0.112 -4.874 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.811 0.655 -5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.870 1.281 -7.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.323 -0.763 -7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.993 -1.317 -6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.590 -1.299 -7.004 1.00 0.00 H new ATOM 263 N CYS A 22 -1.651 0.327 -1.360 1.00 0.00 N ATOM 264 CA CYS A 22 -0.596 0.263 -0.364 1.00 0.00 C ATOM 265 C CYS A 22 0.581 1.127 -0.798 1.00 0.00 C ATOM 266 O CYS A 22 1.075 0.998 -1.924 1.00 0.00 O ATOM 267 CB CYS A 22 -0.159 -1.178 -0.165 1.00 0.00 C ATOM 268 SG CYS A 22 -1.549 -2.280 0.205 1.00 0.00 S ATOM 0 H CYS A 22 -1.592 -0.388 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.973 0.644 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.348 -1.528 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.565 -1.226 0.649 1.00 0.00 H new ATOM 273 N THR A 23 1.017 2.017 0.078 1.00 0.00 N ATOM 274 CA THR A 23 2.122 2.902 -0.238 1.00 0.00 C ATOM 275 C THR A 23 3.277 2.699 0.733 1.00 0.00 C ATOM 276 O THR A 23 3.075 2.602 1.941 1.00 0.00 O ATOM 277 CB THR A 23 1.684 4.381 -0.189 1.00 0.00 C ATOM 278 OG1 THR A 23 1.256 4.724 1.135 1.00 0.00 O ATOM 279 CG2 THR A 23 0.550 4.651 -1.167 1.00 0.00 C ATOM 0 H THR A 23 0.623 2.144 1.010 1.00 0.00 H new ATOM 0 HA THR A 23 2.449 2.657 -1.249 1.00 0.00 H new ATOM 0 HB THR A 23 2.542 4.992 -0.470 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.277 4.763 1.163 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.263 5.701 -1.110 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.880 4.419 -2.180 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.306 4.026 -0.913 1.00 0.00 H new ATOM 287 N ARG A 24 4.491 2.660 0.215 1.00 0.00 N ATOM 288 CA ARG A 24 5.656 2.499 1.065 1.00 0.00 C ATOM 289 C ARG A 24 6.289 3.858 1.284 1.00 0.00 C ATOM 290 O ARG A 24 6.820 4.462 0.352 1.00 0.00 O ATOM 291 CB ARG A 24 6.656 1.494 0.474 1.00 0.00 C ATOM 292 CG ARG A 24 7.098 1.801 -0.946 1.00 0.00 C ATOM 293 CD ARG A 24 7.944 0.673 -1.519 1.00 0.00 C ATOM 294 NE ARG A 24 7.169 -0.557 -1.708 1.00 0.00 N ATOM 295 CZ ARG A 24 7.637 -1.650 -2.317 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.887 -1.679 -2.771 1.00 0.00 N ATOM 297 NH2 ARG A 24 6.855 -2.713 -2.468 1.00 0.00 N ATOM 0 H ARG A 24 4.695 2.737 -0.781 1.00 0.00 H new ATOM 0 HA ARG A 24 5.347 2.088 2.026 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.537 1.459 1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.207 0.501 0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.222 1.957 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.669 2.729 -0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.365 0.986 -2.474 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.782 0.474 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 24 6.213 -0.580 -1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.491 -0.865 -2.655 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.242 -2.515 -3.236 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.897 -2.695 -2.119 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.213 -3.547 -2.933 1.00 0.00 H new ATOM 311 N ASN A 25 6.175 4.354 2.510 1.00 0.00 N ATOM 312 CA ASN A 25 6.691 5.674 2.867 1.00 0.00 C ATOM 313 C ASN A 25 6.014 6.732 1.990 1.00 0.00 C ATOM 314 O ASN A 25 6.613 7.738 1.622 1.00 0.00 O ATOM 315 CB ASN A 25 8.221 5.723 2.710 1.00 0.00 C ATOM 316 CG ASN A 25 8.879 6.886 3.447 1.00 0.00 C ATOM 317 OD1 ASN A 25 10.091 7.066 3.373 1.00 0.00 O ATOM 318 ND2 ASN A 25 8.096 7.675 4.172 1.00 0.00 N ATOM 0 H ASN A 25 5.726 3.859 3.281 1.00 0.00 H new ATOM 0 HA ASN A 25 6.464 5.880 3.913 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.644 4.787 3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.466 5.791 1.650 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.498 8.458 4.688 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.092 7.499 4.213 1.00 0.00 H new ATOM 325 N GLY A 26 4.747 6.484 1.664 1.00 0.00 N ATOM 326 CA GLY A 26 3.995 7.408 0.840 1.00 0.00 C ATOM 327 C GLY A 26 4.041 7.076 -0.644 1.00 0.00 C ATOM 328 O GLY A 26 3.249 7.603 -1.421 1.00 0.00 O ATOM 0 H GLY A 26 4.229 5.656 1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.956 7.414 1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.383 8.415 0.991 1.00 0.00 H new ATOM 332 N LEU A 27 4.971 6.212 -1.048 1.00 0.00 N ATOM 333 CA LEU A 27 5.102 5.841 -2.456 1.00 0.00 C ATOM 334 C LEU A 27 4.111 4.739 -2.836 1.00 0.00 C ATOM 335 O LEU A 27 4.235 3.595 -2.384 1.00 0.00 O ATOM 336 CB LEU A 27 6.530 5.385 -2.751 1.00 0.00 C ATOM 337 CG LEU A 27 6.846 5.187 -4.234 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.826 6.520 -4.968 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.190 4.496 -4.407 1.00 0.00 C ATOM 0 H LEU A 27 5.640 5.759 -0.426 1.00 0.00 H new ATOM 0 HA LEU A 27 4.875 6.722 -3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.223 6.120 -2.341 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.713 4.447 -2.227 1.00 0.00 H new ATOM 0 HG LEU A 27 6.076 4.548 -4.667 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.053 6.359 -6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.839 6.972 -4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.572 7.186 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.397 4.364 -5.469 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.973 5.106 -3.958 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.164 3.522 -3.919 1.00 0.00 H new ATOM 351 N PRO A 28 3.119 5.064 -3.682 1.00 0.00 N ATOM 352 CA PRO A 28 2.099 4.116 -4.137 1.00 0.00 C ATOM 353 C PRO A 28 2.616 3.198 -5.234 1.00 0.00 C ATOM 354 O PRO A 28 2.093 3.177 -6.346 1.00 0.00 O ATOM 355 CB PRO A 28 0.976 5.008 -4.685 1.00 0.00 C ATOM 356 CG PRO A 28 1.411 6.423 -4.450 1.00 0.00 C ATOM 357 CD PRO A 28 2.902 6.387 -4.273 1.00 0.00 C ATOM 0 HA PRO A 28 1.778 3.459 -3.329 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.815 4.822 -5.747 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.033 4.802 -4.178 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.136 7.058 -5.292 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.925 6.836 -3.566 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.426 6.498 -5.222 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.253 7.186 -3.620 1.00 0.00 H new ATOM 365 N VAL A 29 3.655 2.456 -4.918 1.00 0.00 N ATOM 366 CA VAL A 29 4.261 1.553 -5.884 1.00 0.00 C ATOM 367 C VAL A 29 3.869 0.099 -5.618 1.00 0.00 C ATOM 368 O VAL A 29 4.033 -0.759 -6.483 1.00 0.00 O ATOM 369 CB VAL A 29 5.802 1.701 -5.898 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.414 1.156 -4.619 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.409 1.027 -7.122 1.00 0.00 C ATOM 0 H VAL A 29 4.101 2.457 -4.001 1.00 0.00 H new ATOM 0 HA VAL A 29 3.879 1.831 -6.866 1.00 0.00 H new ATOM 0 HB VAL A 29 6.032 2.765 -5.954 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.497 1.273 -4.656 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.019 1.704 -3.764 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.166 0.099 -4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.492 1.148 -7.104 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.162 -0.035 -7.113 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.008 1.485 -8.026 1.00 0.00 H new TER 381 VAL A 29