USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 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 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.0955 (180deg=-0.136) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -57:sc= 0.359 USER MOD Single : A 13 THR OG1 : rot -98:sc= 1.29 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0238 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.93 X(o=-1.9,f=-1.5!) USER MOD Single : A 23 LYS NZ :NH3+ -159:sc= -0.114 (180deg=-0.518) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.16) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 37:sc= 0.179 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.595 2.630 -4.386 1.00 0.00 N ATOM 2 CA CYS A 1 4.112 1.266 -4.362 1.00 0.00 C ATOM 3 C CYS A 1 3.480 0.430 -5.467 1.00 0.00 C ATOM 4 O CYS A 1 3.757 -0.758 -5.595 1.00 0.00 O ATOM 5 CB CYS A 1 3.850 0.623 -3.000 1.00 0.00 C ATOM 6 SG CYS A 1 4.715 1.438 -1.620 1.00 0.00 S ATOM 0 H3 CYS A 1 3.146 2.847 -3.473 1.00 0.00 H new ATOM 0 HA CYS A 1 5.188 1.306 -4.532 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.778 0.637 -2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.153 -0.423 -3.039 1.00 0.00 H new ATOM 11 N GLY A 2 2.636 1.074 -6.270 1.00 0.00 N ATOM 12 CA GLY A 2 1.976 0.387 -7.370 1.00 0.00 C ATOM 13 C GLY A 2 1.045 -0.713 -6.900 1.00 0.00 C ATOM 14 O GLY A 2 0.951 -1.768 -7.522 1.00 0.00 O ATOM 0 H GLY A 2 2.397 2.061 -6.179 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.410 1.110 -7.957 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.730 -0.039 -8.031 1.00 0.00 H new ATOM 18 N GLU A 3 0.353 -0.456 -5.802 1.00 0.00 N ATOM 19 CA GLU A 3 -0.584 -1.409 -5.230 1.00 0.00 C ATOM 20 C GLU A 3 -1.686 -0.638 -4.515 1.00 0.00 C ATOM 21 O GLU A 3 -1.482 0.517 -4.128 1.00 0.00 O ATOM 22 CB GLU A 3 0.145 -2.358 -4.267 1.00 0.00 C ATOM 23 CG GLU A 3 -0.738 -3.454 -3.685 1.00 0.00 C ATOM 24 CD GLU A 3 0.046 -4.488 -2.900 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.883 -4.100 -2.060 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.192 -5.692 -3.095 1.00 0.00 O ATOM 0 H GLU A 3 0.425 0.419 -5.282 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.027 -2.018 -6.018 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.980 -2.820 -4.793 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.567 -1.774 -3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.487 -3.003 -3.035 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.275 -3.949 -4.494 1.00 0.00 H new ATOM 33 N SER A 4 -2.851 -1.247 -4.352 1.00 0.00 N ATOM 34 CA SER A 4 -3.956 -0.573 -3.695 1.00 0.00 C ATOM 35 C SER A 4 -4.660 -1.487 -2.697 1.00 0.00 C ATOM 36 O SER A 4 -4.986 -2.634 -3.004 1.00 0.00 O ATOM 37 CB SER A 4 -4.949 -0.053 -4.735 1.00 0.00 C ATOM 38 OG SER A 4 -5.389 -1.090 -5.595 1.00 0.00 O ATOM 0 H SER A 4 -3.053 -2.197 -4.663 1.00 0.00 H new ATOM 0 HA SER A 4 -3.548 0.270 -3.137 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.807 0.392 -4.230 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.481 0.736 -5.324 1.00 0.00 H new ATOM 0 HG SER A 4 -6.024 -0.727 -6.247 1.00 0.00 H new ATOM 44 N CYS A 5 -4.913 -0.948 -1.515 1.00 0.00 N ATOM 45 CA CYS A 5 -5.599 -1.662 -0.450 1.00 0.00 C ATOM 46 C CYS A 5 -7.091 -1.352 -0.502 1.00 0.00 C ATOM 47 O CYS A 5 -7.750 -1.190 0.522 1.00 0.00 O ATOM 48 CB CYS A 5 -5.011 -1.258 0.904 1.00 0.00 C ATOM 49 SG CYS A 5 -4.621 0.518 1.039 1.00 0.00 S ATOM 0 H CYS A 5 -4.646 0.004 -1.266 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.462 -2.735 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.717 -1.526 1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.103 -1.834 1.081 1.00 0.00 H new ATOM 54 N ALA A 6 -7.598 -1.251 -1.722 1.00 0.00 N ATOM 55 CA ALA A 6 -9.004 -0.937 -1.968 1.00 0.00 C ATOM 56 C ALA A 6 -9.942 -2.013 -1.435 1.00 0.00 C ATOM 57 O ALA A 6 -11.032 -1.713 -0.956 1.00 0.00 O ATOM 58 CB ALA A 6 -9.239 -0.733 -3.457 1.00 0.00 C ATOM 0 H ALA A 6 -7.049 -1.384 -2.571 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.229 -0.017 -1.429 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.289 -0.499 -3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.620 0.091 -3.814 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.976 -1.644 -3.995 1.00 0.00 H new ATOM 64 N MET A 7 -9.520 -3.257 -1.537 1.00 0.00 N ATOM 65 CA MET A 7 -10.333 -4.380 -1.077 1.00 0.00 C ATOM 66 C MET A 7 -10.044 -4.666 0.389 1.00 0.00 C ATOM 67 O MET A 7 -10.936 -4.639 1.235 1.00 0.00 O ATOM 68 CB MET A 7 -10.049 -5.617 -1.933 1.00 0.00 C ATOM 69 CG MET A 7 -11.183 -6.637 -1.955 1.00 0.00 C ATOM 70 SD MET A 7 -11.336 -7.568 -0.420 1.00 0.00 S ATOM 71 CE MET A 7 -12.759 -8.592 -0.785 1.00 0.00 C ATOM 0 H MET A 7 -8.619 -3.523 -1.934 1.00 0.00 H new ATOM 0 HA MET A 7 -11.387 -4.123 -1.178 1.00 0.00 H new ATOM 0 HB2 MET A 7 -9.842 -5.298 -2.955 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.146 -6.102 -1.562 1.00 0.00 H new ATOM 0 HG2 MET A 7 -12.122 -6.121 -2.154 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.021 -7.332 -2.779 1.00 0.00 H new ATOM 0 HE1 MET A 7 -12.980 -9.227 0.073 1.00 0.00 H new ATOM 0 HE2 MET A 7 -13.619 -7.957 -0.997 1.00 0.00 H new ATOM 0 HE3 MET A 7 -12.545 -9.216 -1.653 1.00 0.00 H new ATOM 81 N ILE A 8 -8.783 -4.914 0.679 1.00 0.00 N ATOM 82 CA ILE A 8 -8.344 -5.181 2.039 1.00 0.00 C ATOM 83 C ILE A 8 -7.294 -4.162 2.443 1.00 0.00 C ATOM 84 O ILE A 8 -6.429 -3.813 1.642 1.00 0.00 O ATOM 85 CB ILE A 8 -7.767 -6.613 2.231 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.539 -6.871 1.336 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.842 -7.661 1.984 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.851 -7.090 -0.134 1.00 0.00 C ATOM 0 H ILE A 8 -8.035 -4.937 -0.015 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.227 -5.105 2.673 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.432 -6.690 3.265 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.859 -6.024 1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.010 -7.746 1.714 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.419 -8.656 2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.662 -7.514 2.687 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.216 -7.565 0.965 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.924 -7.263 -0.681 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.503 -7.956 -0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.350 -6.208 -0.535 1.00 0.00 H new ATOM 100 N SER A 9 -7.377 -3.678 3.674 1.00 0.00 N ATOM 101 CA SER A 9 -6.434 -2.683 4.183 1.00 0.00 C ATOM 102 C SER A 9 -5.090 -3.328 4.532 1.00 0.00 C ATOM 103 O SER A 9 -4.533 -3.096 5.605 1.00 0.00 O ATOM 104 CB SER A 9 -7.033 -1.979 5.405 1.00 0.00 C ATOM 105 OG SER A 9 -6.213 -0.908 5.844 1.00 0.00 O ATOM 0 H SER A 9 -8.092 -3.958 4.346 1.00 0.00 H new ATOM 0 HA SER A 9 -6.252 -1.944 3.403 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.025 -1.601 5.158 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.158 -2.698 6.215 1.00 0.00 H new ATOM 0 HG SER A 9 -5.312 -1.243 6.037 1.00 0.00 H new ATOM 111 N PHE A 10 -4.584 -4.128 3.612 1.00 0.00 N ATOM 112 CA PHE A 10 -3.312 -4.807 3.778 1.00 0.00 C ATOM 113 C PHE A 10 -2.695 -5.044 2.410 1.00 0.00 C ATOM 114 O PHE A 10 -3.248 -5.778 1.588 1.00 0.00 O ATOM 115 CB PHE A 10 -3.508 -6.130 4.517 1.00 0.00 C ATOM 116 CG PHE A 10 -2.236 -6.893 4.763 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.147 -6.281 5.364 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.133 -8.224 4.396 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.018 -6.982 5.595 1.00 0.00 C ATOM 120 CE2 PHE A 10 -0.970 -8.932 4.623 1.00 0.00 C ATOM 121 CZ PHE A 10 0.108 -8.311 5.223 1.00 0.00 C ATOM 0 H PHE A 10 -5.046 -4.326 2.724 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.642 -4.187 4.373 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.990 -5.931 5.474 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.189 -6.757 3.942 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.212 -5.243 5.655 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.973 -8.714 3.926 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.859 -6.494 6.066 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.903 -9.970 4.332 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.019 -8.862 5.401 1.00 0.00 H new ATOM 131 N CYS A 11 -1.570 -4.407 2.166 1.00 0.00 N ATOM 132 CA CYS A 11 -0.886 -4.536 0.888 1.00 0.00 C ATOM 133 C CYS A 11 0.214 -5.586 0.960 1.00 0.00 C ATOM 134 O CYS A 11 0.800 -5.813 2.021 1.00 0.00 O ATOM 135 CB CYS A 11 -0.284 -3.198 0.465 1.00 0.00 C ATOM 136 SG CYS A 11 -1.376 -1.759 0.683 1.00 0.00 S ATOM 0 H CYS A 11 -1.105 -3.792 2.834 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.623 -4.850 0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.630 -3.031 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.003 -3.262 -0.585 1.00 0.00 H new ATOM 141 N PHE A 12 0.521 -6.203 -0.171 1.00 0.00 N ATOM 142 CA PHE A 12 1.580 -7.197 -0.228 1.00 0.00 C ATOM 143 C PHE A 12 2.929 -6.505 -0.075 1.00 0.00 C ATOM 144 O PHE A 12 3.816 -6.987 0.631 1.00 0.00 O ATOM 145 CB PHE A 12 1.531 -7.985 -1.542 1.00 0.00 C ATOM 146 CG PHE A 12 0.373 -8.944 -1.645 1.00 0.00 C ATOM 147 CD1 PHE A 12 -0.933 -8.514 -1.450 1.00 0.00 C ATOM 148 CD2 PHE A 12 0.593 -10.280 -1.943 1.00 0.00 C ATOM 149 CE1 PHE A 12 -1.990 -9.396 -1.549 1.00 0.00 C ATOM 150 CE2 PHE A 12 -0.462 -11.166 -2.044 1.00 0.00 C ATOM 151 CZ PHE A 12 -1.756 -10.723 -1.846 1.00 0.00 C ATOM 0 H PHE A 12 0.052 -6.033 -1.061 1.00 0.00 H new ATOM 0 HA PHE A 12 1.438 -7.906 0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.480 -7.281 -2.373 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.461 -8.543 -1.653 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.124 -7.477 -1.218 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.602 -10.633 -2.098 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.000 -9.047 -1.394 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.276 -12.204 -2.277 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.582 -11.414 -1.924 1.00 0.00 H new ATOM 161 N THR A 13 3.072 -5.353 -0.728 1.00 0.00 N ATOM 162 CA THR A 13 4.308 -4.583 -0.655 1.00 0.00 C ATOM 163 C THR A 13 4.395 -3.826 0.673 1.00 0.00 C ATOM 164 O THR A 13 5.431 -3.267 1.029 1.00 0.00 O ATOM 165 CB THR A 13 4.437 -3.600 -1.843 1.00 0.00 C ATOM 166 OG1 THR A 13 5.731 -2.985 -1.846 1.00 0.00 O ATOM 167 CG2 THR A 13 3.368 -2.522 -1.786 1.00 0.00 C ATOM 0 H THR A 13 2.348 -4.935 -1.312 1.00 0.00 H new ATOM 0 HA THR A 13 5.137 -5.288 -0.713 1.00 0.00 H new ATOM 0 HB THR A 13 4.304 -4.175 -2.760 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.673 -2.100 -1.429 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.486 -1.848 -2.634 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.382 -2.985 -1.825 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.468 -1.959 -0.858 1.00 0.00 H new ATOM 175 N GLU A 14 3.297 -3.826 1.410 1.00 0.00 N ATOM 176 CA GLU A 14 3.234 -3.163 2.706 1.00 0.00 C ATOM 177 C GLU A 14 4.087 -3.916 3.719 1.00 0.00 C ATOM 178 O GLU A 14 4.708 -3.322 4.598 1.00 0.00 O ATOM 179 CB GLU A 14 1.774 -3.067 3.153 1.00 0.00 C ATOM 180 CG GLU A 14 1.548 -2.557 4.560 1.00 0.00 C ATOM 181 CD GLU A 14 0.104 -2.154 4.767 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.786 -2.969 4.449 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.141 -1.016 5.221 1.00 0.00 O ATOM 0 H GLU A 14 2.428 -4.282 1.131 1.00 0.00 H new ATOM 0 HA GLU A 14 3.634 -2.152 2.629 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.244 -2.413 2.460 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.322 -4.055 3.068 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.820 -3.330 5.279 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.198 -1.703 4.750 1.00 0.00 H new ATOM 190 N VAL A 15 4.121 -5.230 3.569 1.00 0.00 N ATOM 191 CA VAL A 15 4.897 -6.094 4.449 1.00 0.00 C ATOM 192 C VAL A 15 6.390 -5.752 4.410 1.00 0.00 C ATOM 193 O VAL A 15 7.093 -5.904 5.406 1.00 0.00 O ATOM 194 CB VAL A 15 4.716 -7.580 4.065 1.00 0.00 C ATOM 195 CG1 VAL A 15 5.350 -8.495 5.106 1.00 0.00 C ATOM 196 CG2 VAL A 15 3.245 -7.914 3.884 1.00 0.00 C ATOM 0 H VAL A 15 3.614 -5.728 2.837 1.00 0.00 H new ATOM 0 HA VAL A 15 4.523 -5.927 5.459 1.00 0.00 H new ATOM 0 HB VAL A 15 5.225 -7.745 3.115 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.208 -9.535 4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.416 -8.280 5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.880 -8.325 6.075 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.141 -8.965 3.614 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.712 -7.724 4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.826 -7.293 3.093 1.00 0.00 H new ATOM 206 N ILE A 16 6.878 -5.321 3.251 1.00 0.00 N ATOM 207 CA ILE A 16 8.295 -5.004 3.106 1.00 0.00 C ATOM 208 C ILE A 16 8.615 -3.534 3.382 1.00 0.00 C ATOM 209 O ILE A 16 9.777 -3.135 3.309 1.00 0.00 O ATOM 210 CB ILE A 16 8.832 -5.387 1.708 1.00 0.00 C ATOM 211 CG1 ILE A 16 8.111 -4.600 0.609 1.00 0.00 C ATOM 212 CG2 ILE A 16 8.683 -6.885 1.482 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.655 -4.853 -0.781 1.00 0.00 C ATOM 0 H ILE A 16 6.321 -5.184 2.407 1.00 0.00 H new ATOM 0 HA ILE A 16 8.798 -5.606 3.863 1.00 0.00 H new ATOM 0 HB ILE A 16 9.890 -5.130 1.663 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.052 -4.857 0.627 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.185 -3.535 0.830 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.064 -7.144 0.494 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.247 -7.426 2.242 1.00 0.00 H new ATOM 0 HG23 ILE A 16 7.630 -7.160 1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.094 -4.261 -1.504 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.707 -4.569 -0.817 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.556 -5.911 -1.023 1.00 0.00 H new ATOM 225 N GLY A 17 7.613 -2.729 3.713 1.00 0.00 N ATOM 226 CA GLY A 17 7.894 -1.333 4.000 1.00 0.00 C ATOM 227 C GLY A 17 6.750 -0.387 3.690 1.00 0.00 C ATOM 228 O GLY A 17 6.549 0.593 4.404 1.00 0.00 O ATOM 0 H GLY A 17 6.634 -3.006 3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.154 -1.237 5.054 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.769 -1.026 3.427 1.00 0.00 H new ATOM 232 N CYS A 18 6.017 -0.655 2.614 1.00 0.00 N ATOM 233 CA CYS A 18 4.904 0.211 2.216 1.00 0.00 C ATOM 234 C CYS A 18 3.806 0.238 3.275 1.00 0.00 C ATOM 235 O CYS A 18 3.820 -0.546 4.219 1.00 0.00 O ATOM 236 CB CYS A 18 4.325 -0.239 0.877 1.00 0.00 C ATOM 237 SG CYS A 18 5.479 -0.094 -0.526 1.00 0.00 S ATOM 0 H CYS A 18 6.169 -1.458 2.004 1.00 0.00 H new ATOM 0 HA CYS A 18 5.299 1.222 2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.005 -1.277 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.435 0.352 0.662 1.00 0.00 H new ATOM 242 N SER A 19 2.861 1.149 3.119 1.00 0.00 N ATOM 243 CA SER A 19 1.763 1.282 4.063 1.00 0.00 C ATOM 244 C SER A 19 0.494 1.737 3.348 1.00 0.00 C ATOM 245 O SER A 19 0.541 2.600 2.464 1.00 0.00 O ATOM 246 CB SER A 19 2.130 2.282 5.163 1.00 0.00 C ATOM 247 OG SER A 19 3.370 1.948 5.767 1.00 0.00 O ATOM 0 H SER A 19 2.832 1.811 2.344 1.00 0.00 H new ATOM 0 HA SER A 19 1.578 0.308 4.516 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.186 3.286 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.346 2.298 5.920 1.00 0.00 H new ATOM 0 HG SER A 19 3.581 2.603 6.465 1.00 0.00 H new ATOM 253 N CYS A 20 -0.630 1.143 3.723 1.00 0.00 N ATOM 254 CA CYS A 20 -1.917 1.477 3.130 1.00 0.00 C ATOM 255 C CYS A 20 -2.323 2.901 3.501 1.00 0.00 C ATOM 256 O CYS A 20 -2.247 3.298 4.665 1.00 0.00 O ATOM 257 CB CYS A 20 -2.987 0.484 3.601 1.00 0.00 C ATOM 258 SG CYS A 20 -4.677 0.878 3.034 1.00 0.00 S ATOM 0 H CYS A 20 -0.676 0.421 4.442 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.827 1.414 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.721 -0.513 3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.980 0.450 4.690 1.00 0.00 H new ATOM 263 N LYS A 21 -2.745 3.675 2.509 1.00 0.00 N ATOM 264 CA LYS A 21 -3.151 5.047 2.740 1.00 0.00 C ATOM 265 C LYS A 21 -4.213 5.450 1.727 1.00 0.00 C ATOM 266 O LYS A 21 -3.964 5.433 0.530 1.00 0.00 O ATOM 267 CB LYS A 21 -1.933 5.976 2.636 1.00 0.00 C ATOM 268 CG LYS A 21 -2.216 7.419 3.018 1.00 0.00 C ATOM 269 CD LYS A 21 -0.954 8.266 2.939 1.00 0.00 C ATOM 270 CE LYS A 21 -1.214 9.703 3.363 1.00 0.00 C ATOM 271 NZ LYS A 21 0.022 10.533 3.310 1.00 0.00 N ATOM 0 H LYS A 21 -2.813 3.372 1.538 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.572 5.133 3.742 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.140 5.591 3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.556 5.950 1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.976 7.831 2.355 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.621 7.458 4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.184 7.832 3.577 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.569 8.251 1.919 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.973 10.141 2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.616 9.715 4.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.200 11.505 3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.738 10.131 3.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.392 10.543 2.338 1.00 0.00 H new ATOM 285 N ASN A 22 -5.398 5.792 2.230 1.00 0.00 N ATOM 286 CA ASN A 22 -6.545 6.195 1.403 1.00 0.00 C ATOM 287 C ASN A 22 -6.754 5.272 0.195 1.00 0.00 C ATOM 288 O ASN A 22 -6.962 5.736 -0.926 1.00 0.00 O ATOM 289 CB ASN A 22 -6.478 7.684 0.977 1.00 0.00 C ATOM 290 CG ASN A 22 -5.245 8.079 0.172 1.00 0.00 C ATOM 291 OD1 ASN A 22 -5.019 7.606 -0.935 1.00 0.00 O ATOM 292 ND2 ASN A 22 -4.448 8.981 0.726 1.00 0.00 N ATOM 0 H ASN A 22 -5.595 5.799 3.231 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.422 6.087 2.041 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.365 7.916 0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.520 8.303 1.873 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.617 9.302 0.229 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.665 9.355 1.650 1.00 0.00 H new ATOM 299 N LYS A 23 -6.728 3.957 0.460 1.00 0.00 N ATOM 300 CA LYS A 23 -6.945 2.923 -0.566 1.00 0.00 C ATOM 301 C LYS A 23 -5.693 2.641 -1.417 1.00 0.00 C ATOM 302 O LYS A 23 -5.624 1.613 -2.093 1.00 0.00 O ATOM 303 CB LYS A 23 -8.161 3.289 -1.447 1.00 0.00 C ATOM 304 CG LYS A 23 -8.173 2.662 -2.832 1.00 0.00 C ATOM 305 CD LYS A 23 -9.330 3.184 -3.667 1.00 0.00 C ATOM 306 CE LYS A 23 -9.208 2.748 -5.118 1.00 0.00 C ATOM 307 NZ LYS A 23 -7.972 3.283 -5.756 1.00 0.00 N ATOM 0 H LYS A 23 -6.556 3.579 1.392 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.159 1.992 -0.041 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.070 2.992 -0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.196 4.373 -1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.232 2.876 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.247 1.578 -2.742 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.271 2.821 -3.254 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.357 4.272 -3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.202 1.659 -5.171 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.081 3.089 -5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.086 3.280 -6.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.806 4.256 -5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.161 2.687 -5.495 1.00 0.00 H new ATOM 321 N VAL A 24 -4.700 3.515 -1.390 1.00 0.00 N ATOM 322 CA VAL A 24 -3.494 3.277 -2.177 1.00 0.00 C ATOM 323 C VAL A 24 -2.288 2.978 -1.283 1.00 0.00 C ATOM 324 O VAL A 24 -2.091 3.599 -0.241 1.00 0.00 O ATOM 325 CB VAL A 24 -3.188 4.453 -3.134 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.793 5.710 -2.373 1.00 0.00 C ATOM 327 CG2 VAL A 24 -2.112 4.065 -4.139 1.00 0.00 C ATOM 0 H VAL A 24 -4.699 4.378 -0.846 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.687 2.395 -2.788 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.104 4.678 -3.681 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.586 6.513 -3.080 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.609 6.008 -1.714 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.901 5.511 -1.779 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.913 4.907 -4.802 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.198 3.797 -3.609 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.454 3.213 -4.727 1.00 0.00 H new ATOM 337 N CYS A 25 -1.492 2.005 -1.692 1.00 0.00 N ATOM 338 CA CYS A 25 -0.313 1.613 -0.934 1.00 0.00 C ATOM 339 C CYS A 25 0.861 2.526 -1.277 1.00 0.00 C ATOM 340 O CYS A 25 1.323 2.563 -2.425 1.00 0.00 O ATOM 341 CB CYS A 25 0.022 0.155 -1.237 1.00 0.00 C ATOM 342 SG CYS A 25 -1.434 -0.942 -1.172 1.00 0.00 S ATOM 0 H CYS A 25 -1.640 1.470 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.515 1.712 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.474 0.090 -2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.767 -0.197 -0.523 1.00 0.00 H new ATOM 347 N TYR A 26 1.329 3.272 -0.285 1.00 0.00 N ATOM 348 CA TYR A 26 2.432 4.207 -0.475 1.00 0.00 C ATOM 349 C TYR A 26 3.588 3.920 0.472 1.00 0.00 C ATOM 350 O TYR A 26 3.414 3.324 1.533 1.00 0.00 O ATOM 351 CB TYR A 26 1.961 5.649 -0.257 1.00 0.00 C ATOM 352 CG TYR A 26 1.454 6.349 -1.504 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.994 5.633 -2.601 1.00 0.00 C ATOM 354 CD2 TYR A 26 1.449 7.736 -1.581 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.544 6.279 -3.736 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.000 8.389 -2.712 1.00 0.00 C ATOM 357 CZ TYR A 26 0.547 7.656 -3.786 1.00 0.00 C ATOM 358 OH TYR A 26 0.098 8.299 -4.917 1.00 0.00 O ATOM 0 H TYR A 26 0.960 3.248 0.665 1.00 0.00 H new ATOM 0 HA TYR A 26 2.780 4.080 -1.500 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.167 5.648 0.490 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.787 6.227 0.157 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.988 4.554 -2.566 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.803 8.315 -0.741 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.191 5.707 -4.581 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.004 9.468 -2.754 1.00 0.00 H new ATOM 0 HH TYR A 26 0.165 9.268 -4.790 1.00 0.00 H new ATOM 368 N LEU A 27 4.758 4.382 0.075 1.00 0.00 N ATOM 369 CA LEU A 27 5.977 4.237 0.852 1.00 0.00 C ATOM 370 C LEU A 27 6.704 5.568 0.844 1.00 0.00 C ATOM 371 O LEU A 27 7.304 5.940 -0.159 1.00 0.00 O ATOM 372 CB LEU A 27 6.875 3.146 0.260 1.00 0.00 C ATOM 373 CG LEU A 27 8.241 2.979 0.933 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.082 2.668 2.412 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.042 1.888 0.241 1.00 0.00 C ATOM 0 H LEU A 27 4.892 4.875 -0.808 1.00 0.00 H new ATOM 0 HA LEU A 27 5.728 3.945 1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.345 2.195 0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.034 3.364 -0.796 1.00 0.00 H new ATOM 0 HG LEU A 27 8.784 3.920 0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.066 2.554 2.868 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.548 3.484 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.518 1.743 2.531 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.010 1.781 0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.499 0.945 0.301 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.192 2.155 -0.805 1.00 0.00 H new ATOM 387 N ASN A 28 6.611 6.299 1.950 1.00 0.00 N ATOM 388 CA ASN A 28 7.234 7.618 2.056 1.00 0.00 C ATOM 389 C ASN A 28 6.687 8.527 0.951 1.00 0.00 C ATOM 390 O ASN A 28 7.429 9.244 0.282 1.00 0.00 O ATOM 391 CB ASN A 28 8.765 7.515 1.975 1.00 0.00 C ATOM 392 CG ASN A 28 9.461 8.807 2.360 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.291 9.310 3.469 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.253 9.353 1.449 1.00 0.00 N ATOM 0 H ASN A 28 6.110 6.002 2.787 1.00 0.00 H new ATOM 0 HA ASN A 28 6.989 8.049 3.027 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.106 6.714 2.631 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.053 7.240 0.960 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.747 10.221 1.657 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.369 8.906 0.540 1.00 0.00 H new ATOM 401 N SER A 29 5.365 8.451 0.767 1.00 0.00 N ATOM 402 CA SER A 29 4.639 9.224 -0.246 1.00 0.00 C ATOM 403 C SER A 29 4.892 8.702 -1.667 1.00 0.00 C ATOM 404 O SER A 29 4.341 9.223 -2.632 1.00 0.00 O ATOM 405 CB SER A 29 4.982 10.713 -0.147 1.00 0.00 C ATOM 406 OG SER A 29 4.706 11.208 1.155 1.00 0.00 O ATOM 0 H SER A 29 4.762 7.844 1.323 1.00 0.00 H new ATOM 0 HA SER A 29 3.576 9.097 -0.041 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.035 10.865 -0.383 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.406 11.273 -0.884 1.00 0.00 H new ATOM 0 HG SER A 29 4.933 12.160 1.198 1.00 0.00 H new ATOM 412 N ILE A 30 5.705 7.660 -1.788 1.00 0.00 N ATOM 413 CA ILE A 30 6.001 7.067 -3.086 1.00 0.00 C ATOM 414 C ILE A 30 4.987 5.970 -3.405 1.00 0.00 C ATOM 415 O ILE A 30 4.655 5.159 -2.541 1.00 0.00 O ATOM 416 CB ILE A 30 7.430 6.475 -3.125 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.468 7.551 -2.784 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.728 5.862 -4.489 1.00 0.00 C ATOM 419 CD1 ILE A 30 8.454 8.740 -3.725 1.00 0.00 C ATOM 0 H ILE A 30 6.172 7.208 -1.002 1.00 0.00 H new ATOM 0 HA ILE A 30 5.936 7.857 -3.834 1.00 0.00 H new ATOM 0 HB ILE A 30 7.489 5.685 -2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.291 7.903 -1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.461 7.101 -2.798 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.738 5.453 -4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.013 5.065 -4.694 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.646 6.630 -5.259 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.216 9.456 -3.418 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.662 8.403 -4.740 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.474 9.217 -3.694 1.00 0.00 H new ATOM 431 N SER A 31 4.499 5.951 -4.637 1.00 0.00 N ATOM 432 CA SER A 31 3.531 4.955 -5.066 1.00 0.00 C ATOM 433 C SER A 31 4.166 3.573 -5.126 1.00 0.00 C ATOM 434 O SER A 31 5.153 3.366 -5.829 1.00 0.00 O ATOM 435 CB SER A 31 2.979 5.345 -6.438 1.00 0.00 C ATOM 436 OG SER A 31 4.034 5.644 -7.336 1.00 0.00 O ATOM 0 H SER A 31 4.761 6.620 -5.361 1.00 0.00 H new ATOM 0 HA SER A 31 2.716 4.919 -4.343 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.375 4.530 -6.837 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.323 6.210 -6.339 1.00 0.00 H new ATOM 0 HG SER A 31 4.785 5.037 -7.172 1.00 0.00 H new TER 442 SER A 31