USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 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 H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot 62:sc= 0.838 USER MOD Set 1.2: A 23 THR OG1 : rot -110:sc= 1.01 USER MOD Single : A 1 CYS N :NH3+ 162:sc=-0.000562 (180deg=-0.0832) 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= -0.117 K(o=-0.12,f=-1.1) USER MOD Single : A 12 THR OG1 : rot -172:sc= 0.865 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 170:sc=-0.00752 (180deg=-0.109) USER MOD Single : A 20 ASN : amide:sc= -0.0508 X(o=-0.051,f=-0.064) USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.0273 (180deg=-0.279) USER MOD Single : A 25 ASN : amide:sc= -0.0614 K(o=-0.061,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.360 0.210 -4.529 1.00 0.00 N ATOM 2 CA CYS A 1 3.203 -1.199 -4.204 1.00 0.00 C ATOM 3 C CYS A 1 2.119 -1.827 -5.073 1.00 0.00 C ATOM 4 O CYS A 1 2.288 -2.909 -5.617 1.00 0.00 O ATOM 5 CB CYS A 1 2.853 -1.348 -2.729 1.00 0.00 C ATOM 6 SG CYS A 1 3.941 -0.392 -1.620 1.00 0.00 S ATOM 0 H1 CYS A 1 3.859 0.692 -3.754 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.423 0.643 -4.659 1.00 0.00 H new ATOM 0 HA CYS A 1 4.142 -1.716 -4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.822 -1.030 -2.575 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.906 -2.402 -2.456 1.00 0.00 H new ATOM 11 N GLY A 2 1.018 -1.113 -5.220 1.00 0.00 N ATOM 12 CA GLY A 2 -0.073 -1.595 -6.040 1.00 0.00 C ATOM 13 C GLY A 2 -1.110 -2.384 -5.261 1.00 0.00 C ATOM 14 O GLY A 2 -2.308 -2.253 -5.525 1.00 0.00 O ATOM 0 H GLY A 2 0.858 -0.204 -4.785 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.559 -0.746 -6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.330 -2.224 -6.834 1.00 0.00 H new ATOM 18 N GLU A 3 -0.655 -3.207 -4.314 1.00 0.00 N ATOM 19 CA GLU A 3 -1.551 -4.032 -3.498 1.00 0.00 C ATOM 20 C GLU A 3 -2.584 -3.191 -2.751 1.00 0.00 C ATOM 21 O GLU A 3 -2.449 -1.972 -2.630 1.00 0.00 O ATOM 22 CB GLU A 3 -0.778 -4.861 -2.474 1.00 0.00 C ATOM 23 CG GLU A 3 0.163 -5.899 -3.061 1.00 0.00 C ATOM 24 CD GLU A 3 1.423 -5.287 -3.629 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.035 -4.443 -2.931 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.805 -5.655 -4.752 1.00 0.00 O ATOM 0 H GLU A 3 0.334 -3.321 -4.092 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.062 -4.694 -4.197 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.200 -4.185 -1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.493 -5.367 -1.826 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.430 -6.620 -2.288 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.354 -6.450 -3.846 1.00 0.00 H new ATOM 33 N THR A 4 -3.602 -3.865 -2.235 1.00 0.00 N ATOM 34 CA THR A 4 -4.656 -3.215 -1.477 1.00 0.00 C ATOM 35 C THR A 4 -4.613 -3.677 -0.022 1.00 0.00 C ATOM 36 O THR A 4 -3.802 -4.529 0.344 1.00 0.00 O ATOM 37 CB THR A 4 -6.039 -3.550 -2.060 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.902 -3.937 -3.433 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.979 -2.361 -1.960 1.00 0.00 C ATOM 0 H THR A 4 -3.718 -4.874 -2.331 1.00 0.00 H new ATOM 0 HA THR A 4 -4.495 -2.139 -1.534 1.00 0.00 H new ATOM 0 HB THR A 4 -6.462 -4.372 -1.483 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.784 -4.152 -3.802 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.949 -2.628 -2.380 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.101 -2.081 -0.914 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.562 -1.520 -2.514 1.00 0.00 H new ATOM 47 N CYS A 5 -5.501 -3.137 0.793 1.00 0.00 N ATOM 48 CA CYS A 5 -5.571 -3.512 2.197 1.00 0.00 C ATOM 49 C CYS A 5 -6.939 -4.091 2.534 1.00 0.00 C ATOM 50 O CYS A 5 -7.967 -3.432 2.384 1.00 0.00 O ATOM 51 CB CYS A 5 -5.229 -2.323 3.097 1.00 0.00 C ATOM 52 SG CYS A 5 -5.649 -0.689 2.418 1.00 0.00 S ATOM 0 H CYS A 5 -6.185 -2.436 0.508 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.828 -4.288 2.381 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.747 -2.447 4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.160 -2.346 3.311 1.00 0.00 H new ATOM 57 N VAL A 6 -6.932 -5.338 2.990 1.00 0.00 N ATOM 58 CA VAL A 6 -8.155 -6.048 3.351 1.00 0.00 C ATOM 59 C VAL A 6 -8.516 -5.758 4.801 1.00 0.00 C ATOM 60 O VAL A 6 -8.670 -6.657 5.625 1.00 0.00 O ATOM 61 CB VAL A 6 -8.010 -7.573 3.137 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.372 -8.259 3.163 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.288 -7.868 1.829 1.00 0.00 C ATOM 0 H VAL A 6 -6.081 -5.885 3.120 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.953 -5.693 2.699 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.413 -7.972 3.957 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.243 -9.330 3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.849 -8.085 4.128 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.999 -7.853 2.370 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.197 -8.946 1.699 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.855 -7.449 0.998 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.294 -7.420 1.853 1.00 0.00 H new ATOM 73 N GLY A 7 -8.624 -4.483 5.101 1.00 0.00 N ATOM 74 CA GLY A 7 -8.946 -4.057 6.445 1.00 0.00 C ATOM 75 C GLY A 7 -7.826 -3.246 7.047 1.00 0.00 C ATOM 76 O GLY A 7 -7.473 -3.421 8.210 1.00 0.00 O ATOM 0 H GLY A 7 -8.494 -3.723 4.433 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.860 -3.464 6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.141 -4.930 7.068 1.00 0.00 H new ATOM 80 N GLY A 8 -7.268 -2.355 6.239 1.00 0.00 N ATOM 81 CA GLY A 8 -6.181 -1.513 6.693 1.00 0.00 C ATOM 82 C GLY A 8 -4.901 -2.286 6.932 1.00 0.00 C ATOM 83 O GLY A 8 -4.109 -1.931 7.802 1.00 0.00 O ATOM 0 H GLY A 8 -7.551 -2.200 5.271 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.997 -0.734 5.953 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.476 -1.013 7.615 1.00 0.00 H new ATOM 87 N THR A 9 -4.683 -3.335 6.148 1.00 0.00 N ATOM 88 CA THR A 9 -3.482 -4.139 6.284 1.00 0.00 C ATOM 89 C THR A 9 -2.884 -4.432 4.922 1.00 0.00 C ATOM 90 O THR A 9 -3.602 -4.709 3.965 1.00 0.00 O ATOM 91 CB THR A 9 -3.755 -5.466 7.005 1.00 0.00 C ATOM 92 OG1 THR A 9 -4.935 -6.081 6.471 1.00 0.00 O ATOM 93 CG2 THR A 9 -3.916 -5.259 8.505 1.00 0.00 C ATOM 0 H THR A 9 -5.321 -3.645 5.415 1.00 0.00 H new ATOM 0 HA THR A 9 -2.780 -3.560 6.884 1.00 0.00 H new ATOM 0 HB THR A 9 -2.898 -6.119 6.842 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.101 -6.928 6.935 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.108 -6.218 8.986 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.003 -4.825 8.913 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.752 -4.585 8.692 1.00 0.00 H new ATOM 101 N CYS A 10 -1.575 -4.371 4.843 1.00 0.00 N ATOM 102 CA CYS A 10 -0.877 -4.623 3.604 1.00 0.00 C ATOM 103 C CYS A 10 0.213 -5.665 3.821 1.00 0.00 C ATOM 104 O CYS A 10 0.959 -5.598 4.795 1.00 0.00 O ATOM 105 CB CYS A 10 -0.304 -3.312 3.061 1.00 0.00 C ATOM 106 SG CYS A 10 -1.564 -2.177 2.406 1.00 0.00 S ATOM 0 H CYS A 10 -0.967 -4.147 5.631 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.572 -5.021 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.246 -2.809 3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.413 -3.539 2.272 1.00 0.00 H new ATOM 111 N ASN A 11 0.263 -6.647 2.926 1.00 0.00 N ATOM 112 CA ASN A 11 1.229 -7.739 3.025 1.00 0.00 C ATOM 113 C ASN A 11 2.644 -7.278 2.704 1.00 0.00 C ATOM 114 O ASN A 11 3.592 -7.632 3.404 1.00 0.00 O ATOM 115 CB ASN A 11 0.814 -8.886 2.093 1.00 0.00 C ATOM 116 CG ASN A 11 1.723 -10.102 2.194 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.879 -10.072 1.782 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.197 -11.189 2.740 1.00 0.00 N ATOM 0 H ASN A 11 -0.358 -6.710 2.119 1.00 0.00 H new ATOM 0 HA ASN A 11 1.231 -8.092 4.056 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.208 -9.184 2.328 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.813 -8.526 1.064 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.757 -12.037 2.829 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.232 -11.177 3.072 1.00 0.00 H new ATOM 125 N THR A 12 2.776 -6.509 1.637 1.00 0.00 N ATOM 126 CA THR A 12 4.068 -6.012 1.197 1.00 0.00 C ATOM 127 C THR A 12 4.739 -5.155 2.276 1.00 0.00 C ATOM 128 O THR A 12 4.223 -4.100 2.664 1.00 0.00 O ATOM 129 CB THR A 12 3.900 -5.204 -0.090 1.00 0.00 C ATOM 130 OG1 THR A 12 3.001 -5.897 -0.965 1.00 0.00 O ATOM 131 CG2 THR A 12 5.236 -4.995 -0.788 1.00 0.00 C ATOM 0 H THR A 12 1.994 -6.212 1.053 1.00 0.00 H new ATOM 0 HA THR A 12 4.714 -6.869 1.007 1.00 0.00 H new ATOM 0 HB THR A 12 3.496 -4.224 0.165 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.987 -5.453 -1.838 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.084 -4.417 -1.700 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.912 -4.455 -0.125 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.670 -5.963 -1.040 1.00 0.00 H new ATOM 139 N PRO A 13 5.898 -5.612 2.779 1.00 0.00 N ATOM 140 CA PRO A 13 6.646 -4.912 3.823 1.00 0.00 C ATOM 141 C PRO A 13 7.015 -3.490 3.426 1.00 0.00 C ATOM 142 O PRO A 13 7.576 -3.248 2.355 1.00 0.00 O ATOM 143 CB PRO A 13 7.909 -5.759 4.015 1.00 0.00 C ATOM 144 CG PRO A 13 7.978 -6.650 2.821 1.00 0.00 C ATOM 145 CD PRO A 13 6.561 -6.861 2.379 1.00 0.00 C ATOM 0 HA PRO A 13 6.052 -4.809 4.731 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.796 -5.130 4.087 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.855 -6.340 4.936 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.570 -6.194 2.028 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.454 -7.598 3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.494 -7.026 1.304 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.113 -7.728 2.863 1.00 0.00 H new ATOM 153 N GLY A 14 6.687 -2.554 4.301 1.00 0.00 N ATOM 154 CA GLY A 14 6.972 -1.163 4.040 1.00 0.00 C ATOM 155 C GLY A 14 5.775 -0.439 3.465 1.00 0.00 C ATOM 156 O GLY A 14 5.700 0.789 3.518 1.00 0.00 O ATOM 0 H GLY A 14 6.226 -2.736 5.192 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.281 -0.676 4.965 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.809 -1.088 3.346 1.00 0.00 H new ATOM 160 N CYS A 15 4.835 -1.195 2.910 1.00 0.00 N ATOM 161 CA CYS A 15 3.647 -0.597 2.327 1.00 0.00 C ATOM 162 C CYS A 15 2.539 -0.459 3.361 1.00 0.00 C ATOM 163 O CYS A 15 2.046 -1.446 3.906 1.00 0.00 O ATOM 164 CB CYS A 15 3.157 -1.415 1.131 1.00 0.00 C ATOM 165 SG CYS A 15 4.428 -1.698 -0.143 1.00 0.00 S ATOM 0 H CYS A 15 4.874 -2.213 2.853 1.00 0.00 H new ATOM 0 HA CYS A 15 3.915 0.400 1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.793 -2.379 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.309 -0.903 0.676 1.00 0.00 H new ATOM 170 N THR A 16 2.140 0.774 3.608 1.00 0.00 N ATOM 171 CA THR A 16 1.076 1.075 4.543 1.00 0.00 C ATOM 172 C THR A 16 -0.230 1.224 3.777 1.00 0.00 C ATOM 173 O THR A 16 -0.230 1.698 2.640 1.00 0.00 O ATOM 174 CB THR A 16 1.374 2.372 5.315 1.00 0.00 C ATOM 175 OG1 THR A 16 2.791 2.520 5.477 1.00 0.00 O ATOM 176 CG2 THR A 16 0.709 2.353 6.682 1.00 0.00 C ATOM 0 H THR A 16 2.547 1.597 3.164 1.00 0.00 H new ATOM 0 HA THR A 16 0.998 0.260 5.263 1.00 0.00 H new ATOM 0 HB THR A 16 0.975 3.212 4.745 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.980 3.347 5.967 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.934 3.280 7.209 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.370 2.257 6.560 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.086 1.508 7.258 1.00 0.00 H new ATOM 184 N CYS A 17 -1.331 0.806 4.380 1.00 0.00 N ATOM 185 CA CYS A 17 -2.627 0.895 3.724 1.00 0.00 C ATOM 186 C CYS A 17 -2.995 2.349 3.433 1.00 0.00 C ATOM 187 O CYS A 17 -2.872 3.218 4.296 1.00 0.00 O ATOM 188 CB CYS A 17 -3.711 0.250 4.591 1.00 0.00 C ATOM 189 SG CYS A 17 -5.425 0.543 4.018 1.00 0.00 S ATOM 0 H CYS A 17 -1.355 0.404 5.317 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.560 0.358 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.534 -0.825 4.630 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.614 0.626 5.610 1.00 0.00 H new ATOM 194 N SER A 18 -3.450 2.603 2.219 1.00 0.00 N ATOM 195 CA SER A 18 -3.854 3.932 1.801 1.00 0.00 C ATOM 196 C SER A 18 -5.091 3.809 0.912 1.00 0.00 C ATOM 197 O SER A 18 -5.661 2.725 0.830 1.00 0.00 O ATOM 198 CB SER A 18 -2.708 4.633 1.065 1.00 0.00 C ATOM 199 OG SER A 18 -1.544 4.682 1.876 1.00 0.00 O ATOM 0 H SER A 18 -3.550 1.892 1.495 1.00 0.00 H new ATOM 0 HA SER A 18 -4.099 4.539 2.673 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.488 4.105 0.137 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.010 5.644 0.792 1.00 0.00 H new ATOM 0 HG SER A 18 -1.247 3.770 2.078 1.00 0.00 H new ATOM 205 N LYS A 19 -5.499 4.914 0.274 1.00 0.00 N ATOM 206 CA LYS A 19 -6.691 4.954 -0.596 1.00 0.00 C ATOM 207 C LYS A 19 -6.749 3.788 -1.596 1.00 0.00 C ATOM 208 O LYS A 19 -6.341 3.924 -2.753 1.00 0.00 O ATOM 209 CB LYS A 19 -6.737 6.291 -1.345 1.00 0.00 C ATOM 210 CG LYS A 19 -7.993 6.490 -2.185 1.00 0.00 C ATOM 211 CD LYS A 19 -7.966 7.823 -2.918 1.00 0.00 C ATOM 212 CE LYS A 19 -9.176 7.992 -3.823 1.00 0.00 C ATOM 213 NZ LYS A 19 -10.456 7.970 -3.060 1.00 0.00 N ATOM 0 H LYS A 19 -5.014 5.809 0.344 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.562 4.852 0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.664 7.103 -0.622 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.864 6.362 -1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.082 5.678 -2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.873 6.444 -1.543 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.937 8.636 -2.193 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.055 7.893 -3.512 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.094 8.934 -4.365 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.185 7.196 -4.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.237 8.255 -3.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.631 7.009 -2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.394 8.630 -2.259 1.00 0.00 H new ATOM 227 N ASN A 20 -7.255 2.649 -1.116 1.00 0.00 N ATOM 228 CA ASN A 20 -7.390 1.417 -1.900 1.00 0.00 C ATOM 229 C ASN A 20 -6.045 0.991 -2.488 1.00 0.00 C ATOM 230 O ASN A 20 -5.990 0.278 -3.491 1.00 0.00 O ATOM 231 CB ASN A 20 -8.430 1.603 -3.014 1.00 0.00 C ATOM 232 CG ASN A 20 -8.996 0.286 -3.515 1.00 0.00 C ATOM 233 OD1 ASN A 20 -9.620 -0.459 -2.764 1.00 0.00 O ATOM 234 ND2 ASN A 20 -8.789 -0.007 -4.791 1.00 0.00 N ATOM 0 H ASN A 20 -7.588 2.555 -0.156 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.732 0.626 -1.233 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.244 2.226 -2.644 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -7.972 2.137 -3.847 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.153 -0.877 -5.180 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.266 0.637 -5.384 1.00 0.00 H new ATOM 241 N LYS A 21 -4.958 1.446 -1.868 1.00 0.00 N ATOM 242 CA LYS A 21 -3.613 1.130 -2.337 1.00 0.00 C ATOM 243 C LYS A 21 -2.609 1.126 -1.199 1.00 0.00 C ATOM 244 O LYS A 21 -2.688 1.953 -0.300 1.00 0.00 O ATOM 245 CB LYS A 21 -3.159 2.172 -3.359 1.00 0.00 C ATOM 246 CG LYS A 21 -3.972 2.185 -4.633 1.00 0.00 C ATOM 247 CD LYS A 21 -3.488 1.130 -5.613 1.00 0.00 C ATOM 248 CE LYS A 21 -4.287 1.161 -6.904 1.00 0.00 C ATOM 249 NZ LYS A 21 -4.157 2.467 -7.604 1.00 0.00 N ATOM 0 H LYS A 21 -4.984 2.037 -1.037 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.654 0.137 -2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.207 3.160 -2.900 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.114 1.988 -3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.022 2.010 -4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.909 3.170 -5.096 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.433 1.293 -5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.570 0.143 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.946 0.361 -7.561 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.337 0.969 -6.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.511 2.376 -8.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.712 3.188 -7.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.157 2.752 -7.624 1.00 0.00 H new ATOM 263 N CYS A 22 -1.645 0.231 -1.265 1.00 0.00 N ATOM 264 CA CYS A 22 -0.600 0.175 -0.261 1.00 0.00 C ATOM 265 C CYS A 22 0.539 1.085 -0.701 1.00 0.00 C ATOM 266 O CYS A 22 1.013 0.990 -1.835 1.00 0.00 O ATOM 267 CB CYS A 22 -0.100 -1.256 -0.073 1.00 0.00 C ATOM 268 SG CYS A 22 -1.407 -2.428 0.402 1.00 0.00 S ATOM 0 H CYS A 22 -1.562 -0.468 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.996 0.511 0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.361 -1.596 -1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.678 -1.263 0.691 1.00 0.00 H new ATOM 273 N THR A 23 0.957 1.982 0.169 1.00 0.00 N ATOM 274 CA THR A 23 2.021 2.909 -0.164 1.00 0.00 C ATOM 275 C THR A 23 3.298 2.566 0.587 1.00 0.00 C ATOM 276 O THR A 23 3.280 2.340 1.790 1.00 0.00 O ATOM 277 CB THR A 23 1.622 4.356 0.168 1.00 0.00 C ATOM 278 OG1 THR A 23 1.224 4.456 1.542 1.00 0.00 O ATOM 279 CG2 THR A 23 0.483 4.830 -0.718 1.00 0.00 C ATOM 0 H THR A 23 0.578 2.089 1.110 1.00 0.00 H new ATOM 0 HA THR A 23 2.196 2.822 -1.236 1.00 0.00 H new ATOM 0 HB THR A 23 2.491 4.989 -0.012 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.258 4.614 1.592 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.224 5.857 -0.459 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.792 4.786 -1.762 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.385 4.188 -0.569 1.00 0.00 H new ATOM 287 N ARG A 24 4.410 2.556 -0.115 1.00 0.00 N ATOM 288 CA ARG A 24 5.680 2.268 0.511 1.00 0.00 C ATOM 289 C ARG A 24 6.361 3.580 0.826 1.00 0.00 C ATOM 290 O ARG A 24 6.745 4.316 -0.083 1.00 0.00 O ATOM 291 CB ARG A 24 6.563 1.406 -0.388 1.00 0.00 C ATOM 292 CG ARG A 24 7.683 0.717 0.370 1.00 0.00 C ATOM 293 CD ARG A 24 8.507 -0.180 -0.536 1.00 0.00 C ATOM 294 NE ARG A 24 9.462 -1.000 0.217 1.00 0.00 N ATOM 295 CZ ARG A 24 10.509 -0.515 0.894 1.00 0.00 C ATOM 296 NH1 ARG A 24 10.755 0.793 0.916 1.00 0.00 N ATOM 297 NH2 ARG A 24 11.310 -1.345 1.555 1.00 0.00 N ATOM 0 H ARG A 24 4.460 2.743 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 24 5.511 1.702 1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.947 0.653 -0.880 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.992 2.029 -1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.330 1.467 0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.262 0.125 1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.841 -0.830 -1.104 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.047 0.433 -1.258 1.00 0.00 H new ATOM 0 HE ARG A 24 9.318 -2.010 0.225 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.143 1.436 0.414 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.556 1.153 1.435 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.125 -2.348 1.545 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.109 -0.979 2.072 1.00 0.00 H new ATOM 311 N ASN A 25 6.462 3.883 2.112 1.00 0.00 N ATOM 312 CA ASN A 25 7.056 5.136 2.567 1.00 0.00 C ATOM 313 C ASN A 25 6.261 6.311 2.006 1.00 0.00 C ATOM 314 O ASN A 25 6.806 7.385 1.755 1.00 0.00 O ATOM 315 CB ASN A 25 8.534 5.246 2.151 1.00 0.00 C ATOM 316 CG ASN A 25 9.419 4.198 2.801 1.00 0.00 C ATOM 317 OD1 ASN A 25 9.301 3.002 2.528 1.00 0.00 O ATOM 318 ND2 ASN A 25 10.320 4.641 3.666 1.00 0.00 N ATOM 0 H ASN A 25 6.139 3.275 2.865 1.00 0.00 H new ATOM 0 HA ASN A 25 7.019 5.155 3.656 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.607 5.153 1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.905 6.237 2.411 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.946 3.984 4.132 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.387 5.639 3.866 1.00 0.00 H new ATOM 325 N GLY A 26 4.961 6.092 1.813 1.00 0.00 N ATOM 326 CA GLY A 26 4.096 7.132 1.286 1.00 0.00 C ATOM 327 C GLY A 26 3.899 7.049 -0.221 1.00 0.00 C ATOM 328 O GLY A 26 3.009 7.700 -0.763 1.00 0.00 O ATOM 0 H GLY A 26 4.492 5.209 2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.124 7.069 1.776 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.517 8.106 1.537 1.00 0.00 H new ATOM 332 N LEU A 27 4.725 6.264 -0.907 1.00 0.00 N ATOM 333 CA LEU A 27 4.614 6.140 -2.357 1.00 0.00 C ATOM 334 C LEU A 27 3.704 4.973 -2.747 1.00 0.00 C ATOM 335 O LEU A 27 4.010 3.815 -2.462 1.00 0.00 O ATOM 336 CB LEU A 27 5.998 5.951 -2.979 1.00 0.00 C ATOM 337 CG LEU A 27 6.035 6.054 -4.504 1.00 0.00 C ATOM 338 CD1 LEU A 27 5.720 7.474 -4.952 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.388 5.609 -5.037 1.00 0.00 C ATOM 0 H LEU A 27 5.471 5.709 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 27 4.170 7.060 -2.738 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.673 6.698 -2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.383 4.974 -2.685 1.00 0.00 H new ATOM 0 HG LEU A 27 5.273 5.391 -4.912 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.751 7.528 -6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.726 7.753 -4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.457 8.159 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.395 5.689 -6.124 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.170 6.244 -4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.570 4.574 -4.748 1.00 0.00 H new ATOM 351 N PRO A 28 2.572 5.262 -3.412 1.00 0.00 N ATOM 352 CA PRO A 28 1.614 4.237 -3.847 1.00 0.00 C ATOM 353 C PRO A 28 2.104 3.453 -5.056 1.00 0.00 C ATOM 354 O PRO A 28 1.450 3.406 -6.097 1.00 0.00 O ATOM 355 CB PRO A 28 0.372 5.043 -4.208 1.00 0.00 C ATOM 356 CG PRO A 28 0.889 6.383 -4.608 1.00 0.00 C ATOM 357 CD PRO A 28 2.136 6.619 -3.793 1.00 0.00 C ATOM 0 HA PRO A 28 1.446 3.488 -3.073 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.181 4.574 -5.022 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.310 5.119 -3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.111 6.411 -5.675 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.147 7.158 -4.416 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.900 7.136 -4.373 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.930 7.234 -2.917 1.00 0.00 H new ATOM 365 N VAL A 29 3.267 2.860 -4.907 1.00 0.00 N ATOM 366 CA VAL A 29 3.881 2.094 -5.980 1.00 0.00 C ATOM 367 C VAL A 29 3.747 0.592 -5.741 1.00 0.00 C ATOM 368 O VAL A 29 3.990 -0.205 -6.644 1.00 0.00 O ATOM 369 CB VAL A 29 5.372 2.477 -6.148 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.199 1.994 -4.963 1.00 0.00 C ATOM 371 CG2 VAL A 29 5.935 1.943 -7.458 1.00 0.00 C ATOM 0 H VAL A 29 3.815 2.891 -4.047 1.00 0.00 H new ATOM 0 HA VAL A 29 3.351 2.340 -6.900 1.00 0.00 H new ATOM 0 HB VAL A 29 5.432 3.565 -6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.242 2.277 -5.108 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.823 2.450 -4.047 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.125 0.909 -4.885 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.983 2.228 -7.547 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.852 0.856 -7.473 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.373 2.362 -8.293 1.00 0.00 H new TER 381 VAL A 29