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 Set 1.1: A 22 ASN : amide:sc= -2.3! C(o=-1.8!,f=-5!) USER MOD Set 1.2: A 26 TYR OH : rot 30:sc= 0.483 USER MOD Set 2.1: A 1 CYS N :NH3+ 121:sc= 0.185 (180deg=-0.16) USER MOD Set 2.2: A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 30:sc= 0.135 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -54:sc= 0.39 USER MOD Single : A 13 THR OG1 : rot -110:sc= 1.44 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 135:sc= -1.54! (180deg=-4.9!) USER MOD Single : A 28 ASN : amide:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.440 2.670 -4.275 1.00 0.00 N ATOM 2 CA CYS A 1 3.963 1.312 -4.336 1.00 0.00 C ATOM 3 C CYS A 1 3.284 0.539 -5.454 1.00 0.00 C ATOM 4 O CYS A 1 3.605 -0.619 -5.712 1.00 0.00 O ATOM 5 CB CYS A 1 3.744 0.608 -2.999 1.00 0.00 C ATOM 6 SG CYS A 1 4.670 1.351 -1.619 1.00 0.00 S ATOM 0 H3 CYS A 1 3.027 2.841 -3.336 1.00 0.00 H new ATOM 0 HA CYS A 1 5.033 1.354 -4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.680 0.623 -2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.034 -0.438 -3.098 1.00 0.00 H new ATOM 11 N GLY A 2 2.344 1.201 -6.120 1.00 0.00 N ATOM 12 CA GLY A 2 1.625 0.578 -7.216 1.00 0.00 C ATOM 13 C GLY A 2 0.734 -0.560 -6.757 1.00 0.00 C ATOM 14 O GLY A 2 0.473 -1.496 -7.509 1.00 0.00 O ATOM 0 H GLY A 2 2.066 2.162 -5.919 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.018 1.329 -7.721 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.340 0.202 -7.948 1.00 0.00 H new ATOM 18 N GLU A 3 0.249 -0.466 -5.528 1.00 0.00 N ATOM 19 CA GLU A 3 -0.633 -1.478 -4.973 1.00 0.00 C ATOM 20 C GLU A 3 -1.802 -0.791 -4.291 1.00 0.00 C ATOM 21 O GLU A 3 -1.633 0.241 -3.636 1.00 0.00 O ATOM 22 CB GLU A 3 0.116 -2.384 -3.996 1.00 0.00 C ATOM 23 CG GLU A 3 -0.667 -3.618 -3.571 1.00 0.00 C ATOM 24 CD GLU A 3 0.220 -4.728 -3.032 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.109 -4.439 -2.205 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.010 -5.895 -3.407 1.00 0.00 O ATOM 0 H GLU A 3 0.454 0.306 -4.894 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.005 -2.112 -5.778 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.052 -2.701 -4.455 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.376 -1.808 -3.108 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.392 -3.336 -2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.233 -3.994 -4.424 1.00 0.00 H new ATOM 33 N SER A 4 -2.984 -1.336 -4.481 1.00 0.00 N ATOM 34 CA SER A 4 -4.185 -0.747 -3.916 1.00 0.00 C ATOM 35 C SER A 4 -4.800 -1.613 -2.825 1.00 0.00 C ATOM 36 O SER A 4 -5.102 -2.786 -3.037 1.00 0.00 O ATOM 37 CB SER A 4 -5.206 -0.503 -5.027 1.00 0.00 C ATOM 38 OG SER A 4 -5.422 -1.683 -5.783 1.00 0.00 O ATOM 0 H SER A 4 -3.142 -2.186 -5.022 1.00 0.00 H new ATOM 0 HA SER A 4 -3.901 0.198 -3.453 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.148 -0.166 -4.594 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.854 0.294 -5.682 1.00 0.00 H new ATOM 0 HG SER A 4 -5.287 -2.467 -5.211 1.00 0.00 H new ATOM 44 N CYS A 5 -5.018 -1.004 -1.671 1.00 0.00 N ATOM 45 CA CYS A 5 -5.636 -1.674 -0.539 1.00 0.00 C ATOM 46 C CYS A 5 -7.123 -1.329 -0.494 1.00 0.00 C ATOM 47 O CYS A 5 -7.707 -1.148 0.573 1.00 0.00 O ATOM 48 CB CYS A 5 -4.942 -1.250 0.758 1.00 0.00 C ATOM 49 SG CYS A 5 -4.688 0.548 0.905 1.00 0.00 S ATOM 0 H CYS A 5 -4.771 -0.030 -1.493 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.529 -2.753 -0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.535 -1.594 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.976 -1.750 0.822 1.00 0.00 H new ATOM 54 N ALA A 6 -7.713 -1.218 -1.681 1.00 0.00 N ATOM 55 CA ALA A 6 -9.124 -0.870 -1.831 1.00 0.00 C ATOM 56 C ALA A 6 -10.048 -1.912 -1.213 1.00 0.00 C ATOM 57 O ALA A 6 -11.077 -1.579 -0.636 1.00 0.00 O ATOM 58 CB ALA A 6 -9.460 -0.692 -3.305 1.00 0.00 C ATOM 0 H ALA A 6 -7.227 -1.366 -2.566 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.285 0.066 -1.296 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.514 -0.433 -3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.847 0.106 -3.724 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.261 -1.621 -3.838 1.00 0.00 H new ATOM 64 N MET A 7 -9.676 -3.169 -1.360 1.00 0.00 N ATOM 65 CA MET A 7 -10.478 -4.269 -0.834 1.00 0.00 C ATOM 66 C MET A 7 -10.084 -4.570 0.599 1.00 0.00 C ATOM 67 O MET A 7 -10.909 -4.563 1.510 1.00 0.00 O ATOM 68 CB MET A 7 -10.272 -5.522 -1.684 1.00 0.00 C ATOM 69 CG MET A 7 -11.274 -6.628 -1.395 1.00 0.00 C ATOM 70 SD MET A 7 -12.965 -6.161 -1.811 1.00 0.00 S ATOM 71 CE MET A 7 -13.860 -7.621 -1.287 1.00 0.00 C ATOM 0 H MET A 7 -8.824 -3.459 -1.839 1.00 0.00 H new ATOM 0 HA MET A 7 -11.527 -3.975 -0.865 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.338 -5.250 -2.738 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.265 -5.903 -1.515 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.998 -7.519 -1.959 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.224 -6.891 -0.338 1.00 0.00 H new ATOM 0 HE1 MET A 7 -14.924 -7.484 -1.480 1.00 0.00 H new ATOM 0 HE2 MET A 7 -13.499 -8.487 -1.841 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.703 -7.781 -0.220 1.00 0.00 H new ATOM 81 N ILE A 8 -8.809 -4.829 0.780 1.00 0.00 N ATOM 82 CA ILE A 8 -8.266 -5.129 2.093 1.00 0.00 C ATOM 83 C ILE A 8 -7.137 -4.169 2.421 1.00 0.00 C ATOM 84 O ILE A 8 -6.291 -3.889 1.572 1.00 0.00 O ATOM 85 CB ILE A 8 -7.752 -6.585 2.188 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.769 -6.889 1.050 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.920 -7.563 2.169 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.137 -8.263 1.140 1.00 0.00 C ATOM 0 H ILE A 8 -8.119 -4.839 0.029 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.074 -5.011 2.815 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.221 -6.702 3.133 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.292 -6.801 0.098 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.981 -6.136 1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.542 -8.583 2.237 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.576 -7.363 3.016 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.479 -7.444 1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.455 -8.405 0.302 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.585 -8.349 2.076 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.916 -9.025 1.107 1.00 0.00 H new ATOM 100 N SER A 9 -7.130 -3.663 3.646 1.00 0.00 N ATOM 101 CA SER A 9 -6.106 -2.726 4.095 1.00 0.00 C ATOM 102 C SER A 9 -4.805 -3.463 4.418 1.00 0.00 C ATOM 103 O SER A 9 -4.216 -3.279 5.483 1.00 0.00 O ATOM 104 CB SER A 9 -6.612 -1.956 5.320 1.00 0.00 C ATOM 105 OG SER A 9 -5.690 -0.963 5.732 1.00 0.00 O ATOM 0 H SER A 9 -7.829 -3.888 4.354 1.00 0.00 H new ATOM 0 HA SER A 9 -5.899 -2.017 3.294 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.569 -1.490 5.087 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.788 -2.652 6.140 1.00 0.00 H new ATOM 0 HG SER A 9 -4.812 -1.373 5.878 1.00 0.00 H new ATOM 111 N PHE A 10 -4.375 -4.297 3.487 1.00 0.00 N ATOM 112 CA PHE A 10 -3.155 -5.066 3.639 1.00 0.00 C ATOM 113 C PHE A 10 -2.557 -5.366 2.273 1.00 0.00 C ATOM 114 O PHE A 10 -3.067 -6.203 1.525 1.00 0.00 O ATOM 115 CB PHE A 10 -3.437 -6.363 4.395 1.00 0.00 C ATOM 116 CG PHE A 10 -2.224 -7.220 4.622 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.092 -6.699 5.228 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.220 -8.550 4.233 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.020 -7.489 5.442 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.109 -9.344 4.443 1.00 0.00 C ATOM 121 CZ PHE A 10 0.012 -8.813 5.049 1.00 0.00 C ATOM 0 H PHE A 10 -4.862 -4.459 2.606 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.438 -4.481 4.215 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.881 -6.119 5.360 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.177 -6.940 3.840 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.079 -5.664 5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.095 -8.971 3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.896 -7.072 5.917 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.117 -10.379 4.133 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.881 -9.432 5.215 1.00 0.00 H new ATOM 131 N CYS A 11 -1.484 -4.675 1.962 1.00 0.00 N ATOM 132 CA CYS A 11 -0.797 -4.852 0.690 1.00 0.00 C ATOM 133 C CYS A 11 0.380 -5.809 0.832 1.00 0.00 C ATOM 134 O CYS A 11 0.950 -5.950 1.917 1.00 0.00 O ATOM 135 CB CYS A 11 -0.303 -3.512 0.150 1.00 0.00 C ATOM 136 SG CYS A 11 -1.613 -2.365 -0.381 1.00 0.00 S ATOM 0 H CYS A 11 -1.060 -3.978 2.574 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.513 -5.278 -0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.295 -3.025 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.359 -3.700 -0.695 1.00 0.00 H new ATOM 141 N PHE A 12 0.762 -6.443 -0.267 1.00 0.00 N ATOM 142 CA PHE A 12 1.891 -7.360 -0.262 1.00 0.00 C ATOM 143 C PHE A 12 3.190 -6.582 -0.081 1.00 0.00 C ATOM 144 O PHE A 12 4.064 -6.977 0.693 1.00 0.00 O ATOM 145 CB PHE A 12 1.941 -8.176 -1.560 1.00 0.00 C ATOM 146 CG PHE A 12 0.843 -9.199 -1.690 1.00 0.00 C ATOM 147 CD1 PHE A 12 -0.492 -8.831 -1.615 1.00 0.00 C ATOM 148 CD2 PHE A 12 1.152 -10.534 -1.895 1.00 0.00 C ATOM 149 CE1 PHE A 12 -1.495 -9.772 -1.739 1.00 0.00 C ATOM 150 CE2 PHE A 12 0.153 -11.482 -2.021 1.00 0.00 C ATOM 151 CZ PHE A 12 -1.172 -11.100 -1.942 1.00 0.00 C ATOM 0 H PHE A 12 0.306 -6.339 -1.174 1.00 0.00 H new ATOM 0 HA PHE A 12 1.768 -8.053 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.888 -7.493 -2.408 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.904 -8.683 -1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.751 -7.794 -1.457 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.186 -10.838 -1.957 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.530 -9.470 -1.677 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.408 -12.519 -2.181 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.954 -11.838 -2.039 1.00 0.00 H new ATOM 161 N THR A 13 3.306 -5.462 -0.788 1.00 0.00 N ATOM 162 CA THR A 13 4.495 -4.622 -0.699 1.00 0.00 C ATOM 163 C THR A 13 4.498 -3.817 0.603 1.00 0.00 C ATOM 164 O THR A 13 5.501 -3.219 0.988 1.00 0.00 O ATOM 165 CB THR A 13 4.616 -3.672 -1.916 1.00 0.00 C ATOM 166 OG1 THR A 13 5.852 -2.951 -1.867 1.00 0.00 O ATOM 167 CG2 THR A 13 3.460 -2.685 -1.965 1.00 0.00 C ATOM 0 H THR A 13 2.592 -5.116 -1.428 1.00 0.00 H new ATOM 0 HA THR A 13 5.360 -5.285 -0.703 1.00 0.00 H new ATOM 0 HB THR A 13 4.587 -4.287 -2.815 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.673 -2.007 -1.673 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.575 -2.033 -2.831 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.519 -3.230 -2.044 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.456 -2.084 -1.056 1.00 0.00 H new ATOM 175 N GLU A 14 3.367 -3.824 1.284 1.00 0.00 N ATOM 176 CA GLU A 14 3.224 -3.115 2.547 1.00 0.00 C ATOM 177 C GLU A 14 4.041 -3.806 3.632 1.00 0.00 C ATOM 178 O GLU A 14 4.634 -3.158 4.492 1.00 0.00 O ATOM 179 CB GLU A 14 1.743 -3.037 2.917 1.00 0.00 C ATOM 180 CG GLU A 14 1.447 -2.513 4.309 1.00 0.00 C ATOM 181 CD GLU A 14 -0.015 -2.163 4.467 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.863 -2.996 4.087 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.314 -1.051 4.951 1.00 0.00 O ATOM 0 H GLU A 14 2.526 -4.317 0.982 1.00 0.00 H new ATOM 0 HA GLU A 14 3.606 -2.099 2.448 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.238 -2.399 2.192 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.309 -4.032 2.822 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.725 -3.264 5.049 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.057 -1.631 4.505 1.00 0.00 H new ATOM 190 N VAL A 15 4.081 -5.126 3.566 1.00 0.00 N ATOM 191 CA VAL A 15 4.827 -5.930 4.525 1.00 0.00 C ATOM 192 C VAL A 15 6.314 -5.561 4.541 1.00 0.00 C ATOM 193 O VAL A 15 6.969 -5.642 5.578 1.00 0.00 O ATOM 194 CB VAL A 15 4.694 -7.437 4.206 1.00 0.00 C ATOM 195 CG1 VAL A 15 5.291 -8.285 5.319 1.00 0.00 C ATOM 196 CG2 VAL A 15 3.241 -7.810 3.966 1.00 0.00 C ATOM 0 H VAL A 15 3.600 -5.671 2.850 1.00 0.00 H new ATOM 0 HA VAL A 15 4.399 -5.721 5.506 1.00 0.00 H new ATOM 0 HB VAL A 15 5.254 -7.638 3.293 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.184 -9.341 5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.348 -8.044 5.433 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.769 -8.079 6.253 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.171 -8.875 3.743 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.656 -7.586 4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.852 -7.237 3.124 1.00 0.00 H new ATOM 206 N ILE A 16 6.850 -5.185 3.384 1.00 0.00 N ATOM 207 CA ILE A 16 8.267 -4.848 3.288 1.00 0.00 C ATOM 208 C ILE A 16 8.558 -3.357 3.476 1.00 0.00 C ATOM 209 O ILE A 16 9.714 -2.943 3.380 1.00 0.00 O ATOM 210 CB ILE A 16 8.876 -5.317 1.946 1.00 0.00 C ATOM 211 CG1 ILE A 16 8.173 -4.644 0.764 1.00 0.00 C ATOM 212 CG2 ILE A 16 8.790 -6.832 1.831 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.774 -4.985 -0.582 1.00 0.00 C ATOM 0 H ILE A 16 6.332 -5.106 2.509 1.00 0.00 H new ATOM 0 HA ILE A 16 8.737 -5.383 4.113 1.00 0.00 H new ATOM 0 HB ILE A 16 9.926 -5.025 1.923 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.122 -4.934 0.766 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.205 -3.563 0.902 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.222 -7.150 0.882 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.340 -7.291 2.652 1.00 0.00 H new ATOM 0 HG23 ILE A 16 7.746 -7.142 1.876 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.221 -4.470 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.817 -4.669 -0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.717 -6.061 -0.744 1.00 0.00 H new ATOM 225 N GLY A 17 7.544 -2.545 3.761 1.00 0.00 N ATOM 226 CA GLY A 17 7.812 -1.128 3.961 1.00 0.00 C ATOM 227 C GLY A 17 6.653 -0.213 3.615 1.00 0.00 C ATOM 228 O GLY A 17 6.483 0.833 4.242 1.00 0.00 O ATOM 0 H GLY A 17 6.569 -2.829 3.855 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.087 -0.967 5.003 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.674 -0.846 3.357 1.00 0.00 H new ATOM 232 N CYS A 18 5.876 -0.579 2.606 1.00 0.00 N ATOM 233 CA CYS A 18 4.747 0.246 2.179 1.00 0.00 C ATOM 234 C CYS A 18 3.664 0.318 3.255 1.00 0.00 C ATOM 235 O CYS A 18 3.704 -0.413 4.238 1.00 0.00 O ATOM 236 CB CYS A 18 4.162 -0.290 0.874 1.00 0.00 C ATOM 237 SG CYS A 18 5.318 -0.235 -0.531 1.00 0.00 S ATOM 0 H CYS A 18 6.002 -1.436 2.068 1.00 0.00 H new ATOM 0 HA CYS A 18 5.119 1.257 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.841 -1.320 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.272 0.287 0.622 1.00 0.00 H new ATOM 242 N SER A 19 2.706 1.211 3.063 1.00 0.00 N ATOM 243 CA SER A 19 1.620 1.388 4.013 1.00 0.00 C ATOM 244 C SER A 19 0.347 1.834 3.299 1.00 0.00 C ATOM 245 O SER A 19 0.391 2.695 2.412 1.00 0.00 O ATOM 246 CB SER A 19 2.025 2.414 5.076 1.00 0.00 C ATOM 247 OG SER A 19 2.633 3.553 4.480 1.00 0.00 O ATOM 0 H SER A 19 2.659 1.828 2.252 1.00 0.00 H new ATOM 0 HA SER A 19 1.418 0.433 4.499 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.146 2.721 5.643 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.717 1.956 5.783 1.00 0.00 H new ATOM 0 HG SER A 19 2.881 4.194 5.178 1.00 0.00 H new ATOM 253 N CYS A 20 -0.773 1.230 3.670 1.00 0.00 N ATOM 254 CA CYS A 20 -2.060 1.542 3.067 1.00 0.00 C ATOM 255 C CYS A 20 -2.518 2.948 3.445 1.00 0.00 C ATOM 256 O CYS A 20 -2.563 3.307 4.623 1.00 0.00 O ATOM 257 CB CYS A 20 -3.113 0.518 3.501 1.00 0.00 C ATOM 258 SG CYS A 20 -4.798 0.882 2.904 1.00 0.00 S ATOM 0 H CYS A 20 -0.815 0.513 4.394 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.942 1.498 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.816 -0.467 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.128 0.468 4.590 1.00 0.00 H new ATOM 263 N LYS A 21 -2.856 3.742 2.439 1.00 0.00 N ATOM 264 CA LYS A 21 -3.312 5.104 2.652 1.00 0.00 C ATOM 265 C LYS A 21 -4.264 5.510 1.531 1.00 0.00 C ATOM 266 O LYS A 21 -3.943 5.359 0.361 1.00 0.00 O ATOM 267 CB LYS A 21 -2.111 6.051 2.700 1.00 0.00 C ATOM 268 CG LYS A 21 -2.475 7.491 3.013 1.00 0.00 C ATOM 269 CD LYS A 21 -1.298 8.419 2.773 1.00 0.00 C ATOM 270 CE LYS A 21 -1.707 9.876 2.902 1.00 0.00 C ATOM 271 NZ LYS A 21 -0.593 10.795 2.540 1.00 0.00 N ATOM 0 H LYS A 21 -2.822 3.461 1.459 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.843 5.163 3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.408 5.693 3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.596 6.017 1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.317 7.799 2.393 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.798 7.570 4.051 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.506 8.197 3.488 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.889 8.241 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.564 10.072 2.258 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.025 10.075 3.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.910 11.781 2.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.216 10.625 3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.306 10.622 1.555 1.00 0.00 H new ATOM 285 N ASN A 22 -5.442 6.009 1.898 1.00 0.00 N ATOM 286 CA ASN A 22 -6.466 6.431 0.930 1.00 0.00 C ATOM 287 C ASN A 22 -6.662 5.408 -0.201 1.00 0.00 C ATOM 288 O ASN A 22 -6.774 5.778 -1.377 1.00 0.00 O ATOM 289 CB ASN A 22 -6.203 7.845 0.351 1.00 0.00 C ATOM 290 CG ASN A 22 -4.814 8.057 -0.243 1.00 0.00 C ATOM 291 OD1 ASN A 22 -3.870 8.401 0.467 1.00 0.00 O ATOM 292 ND2 ASN A 22 -4.680 7.851 -1.545 1.00 0.00 N ATOM 0 H ASN A 22 -5.719 6.134 2.872 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.395 6.482 1.498 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.945 8.048 -0.421 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.358 8.578 1.142 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.771 7.977 -1.990 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.486 7.566 -2.102 1.00 0.00 H new ATOM 299 N LYS A 23 -6.726 4.121 0.177 1.00 0.00 N ATOM 300 CA LYS A 23 -6.937 3.008 -0.765 1.00 0.00 C ATOM 301 C LYS A 23 -5.673 2.652 -1.571 1.00 0.00 C ATOM 302 O LYS A 23 -5.624 1.612 -2.226 1.00 0.00 O ATOM 303 CB LYS A 23 -8.154 3.317 -1.675 1.00 0.00 C ATOM 304 CG LYS A 23 -8.262 2.502 -2.960 1.00 0.00 C ATOM 305 CD LYS A 23 -7.549 3.162 -4.139 1.00 0.00 C ATOM 306 CE LYS A 23 -8.281 4.401 -4.647 1.00 0.00 C ATOM 307 NZ LYS A 23 -8.107 5.580 -3.752 1.00 0.00 N ATOM 0 H LYS A 23 -6.633 3.821 1.148 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.158 2.113 -0.183 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.063 3.162 -1.094 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.122 4.373 -1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.839 1.511 -2.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.314 2.362 -3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.538 3.439 -3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.454 2.442 -4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.917 4.650 -5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.343 4.176 -4.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.897 6.422 -4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.982 5.738 -3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.321 5.403 -3.094 1.00 0.00 H new ATOM 321 N VAL A 24 -4.644 3.482 -1.511 1.00 0.00 N ATOM 322 CA VAL A 24 -3.409 3.197 -2.235 1.00 0.00 C ATOM 323 C VAL A 24 -2.246 2.999 -1.265 1.00 0.00 C ATOM 324 O VAL A 24 -2.075 3.761 -0.324 1.00 0.00 O ATOM 325 CB VAL A 24 -3.053 4.329 -3.227 1.00 0.00 C ATOM 326 CG1 VAL A 24 -1.842 3.952 -4.070 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.240 4.663 -4.117 1.00 0.00 C ATOM 0 H VAL A 24 -4.635 4.350 -0.976 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.577 2.279 -2.799 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.801 5.216 -2.646 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.612 4.764 -4.760 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.986 3.775 -3.419 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.060 3.046 -4.636 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.965 5.462 -4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.530 3.778 -4.684 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.077 4.989 -3.500 1.00 0.00 H new ATOM 337 N CYS A 25 -1.446 1.980 -1.486 1.00 0.00 N ATOM 338 CA CYS A 25 -0.312 1.732 -0.615 1.00 0.00 C ATOM 339 C CYS A 25 0.900 2.546 -1.057 1.00 0.00 C ATOM 340 O CYS A 25 1.340 2.459 -2.208 1.00 0.00 O ATOM 341 CB CYS A 25 -0.007 0.235 -0.553 1.00 0.00 C ATOM 342 SG CYS A 25 -1.128 -0.651 0.581 1.00 0.00 S ATOM 0 H CYS A 25 -1.555 1.315 -2.251 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.565 2.058 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.091 -0.193 -1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.024 0.089 -0.230 1.00 0.00 H new ATOM 347 N TYR A 26 1.423 3.351 -0.136 1.00 0.00 N ATOM 348 CA TYR A 26 2.574 4.201 -0.415 1.00 0.00 C ATOM 349 C TYR A 26 3.736 3.873 0.514 1.00 0.00 C ATOM 350 O TYR A 26 3.541 3.379 1.624 1.00 0.00 O ATOM 351 CB TYR A 26 2.238 5.689 -0.236 1.00 0.00 C ATOM 352 CG TYR A 26 1.058 6.200 -1.036 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.229 6.725 -2.310 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.220 6.196 -0.495 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.156 7.227 -3.024 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.297 6.690 -1.205 1.00 0.00 C ATOM 357 CZ TYR A 26 -1.106 7.206 -2.467 1.00 0.00 C ATOM 358 OH TYR A 26 -2.177 7.708 -3.171 1.00 0.00 O ATOM 0 H TYR A 26 1.064 3.432 0.815 1.00 0.00 H new ATOM 0 HA TYR A 26 2.851 4.009 -1.451 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.044 5.873 0.821 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.117 6.275 -0.505 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.215 6.742 -2.750 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.375 5.800 0.498 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.305 7.634 -4.013 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.286 6.672 -0.771 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.020 7.594 -4.132 1.00 0.00 H new ATOM 368 N LEU A 27 4.934 4.196 0.061 1.00 0.00 N ATOM 369 CA LEU A 27 6.149 4.002 0.828 1.00 0.00 C ATOM 370 C LEU A 27 6.903 5.320 0.793 1.00 0.00 C ATOM 371 O LEU A 27 7.433 5.706 -0.247 1.00 0.00 O ATOM 372 CB LEU A 27 7.002 2.876 0.227 1.00 0.00 C ATOM 373 CG LEU A 27 7.997 2.197 1.181 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.609 0.973 0.521 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.098 3.157 1.613 1.00 0.00 C ATOM 0 H LEU A 27 5.091 4.605 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 27 5.917 3.711 1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.332 2.113 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.559 3.281 -0.618 1.00 0.00 H new ATOM 0 HG LEU A 27 7.446 1.890 2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.312 0.502 1.208 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.821 0.265 0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.134 1.273 -0.386 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.784 2.644 2.287 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.643 3.504 0.735 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.656 4.011 2.126 1.00 0.00 H new ATOM 387 N ASN A 28 6.904 6.022 1.916 1.00 0.00 N ATOM 388 CA ASN A 28 7.557 7.328 2.014 1.00 0.00 C ATOM 389 C ASN A 28 6.940 8.285 0.991 1.00 0.00 C ATOM 390 O ASN A 28 7.642 9.005 0.281 1.00 0.00 O ATOM 391 CB ASN A 28 9.074 7.202 1.802 1.00 0.00 C ATOM 392 CG ASN A 28 9.825 8.472 2.168 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.756 8.941 3.301 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.548 9.032 1.209 1.00 0.00 N ATOM 0 H ASN A 28 6.459 5.711 2.779 1.00 0.00 H new ATOM 0 HA ASN A 28 7.399 7.728 3.015 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.453 6.375 2.402 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.272 6.956 0.759 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.074 9.885 1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.578 8.610 0.281 1.00 0.00 H new ATOM 401 N SER A 29 5.606 8.253 0.924 1.00 0.00 N ATOM 402 CA SER A 29 4.820 9.085 0.005 1.00 0.00 C ATOM 403 C SER A 29 4.937 8.618 -1.453 1.00 0.00 C ATOM 404 O SER A 29 4.255 9.145 -2.332 1.00 0.00 O ATOM 405 CB SER A 29 5.210 10.561 0.133 1.00 0.00 C ATOM 406 OG SER A 29 5.030 11.015 1.466 1.00 0.00 O ATOM 0 H SER A 29 5.035 7.644 1.511 1.00 0.00 H new ATOM 0 HA SER A 29 3.775 8.973 0.294 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.250 10.694 -0.164 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.605 11.162 -0.546 1.00 0.00 H new ATOM 0 HG SER A 29 5.286 11.959 1.527 1.00 0.00 H new ATOM 412 N ILE A 30 5.780 7.624 -1.708 1.00 0.00 N ATOM 413 CA ILE A 30 5.952 7.101 -3.058 1.00 0.00 C ATOM 414 C ILE A 30 4.947 5.983 -3.317 1.00 0.00 C ATOM 415 O ILE A 30 4.765 5.106 -2.479 1.00 0.00 O ATOM 416 CB ILE A 30 7.387 6.564 -3.273 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.416 7.652 -2.948 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.566 6.070 -4.703 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.850 7.173 -3.011 1.00 0.00 C ATOM 0 H ILE A 30 6.353 7.165 -1.000 1.00 0.00 H new ATOM 0 HA ILE A 30 5.781 7.919 -3.758 1.00 0.00 H new ATOM 0 HB ILE A 30 7.546 5.723 -2.598 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.288 8.480 -3.645 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.216 8.042 -1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.581 5.696 -4.834 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.855 5.268 -4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.389 6.892 -5.397 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.520 7.998 -2.769 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.996 6.365 -2.294 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.069 6.810 -4.015 1.00 0.00 H new ATOM 431 N SER A 31 4.292 6.024 -4.468 1.00 0.00 N ATOM 432 CA SER A 31 3.305 5.014 -4.819 1.00 0.00 C ATOM 433 C SER A 31 3.968 3.653 -4.985 1.00 0.00 C ATOM 434 O SER A 31 4.927 3.503 -5.740 1.00 0.00 O ATOM 435 CB SER A 31 2.575 5.406 -6.108 1.00 0.00 C ATOM 436 OG SER A 31 1.520 4.502 -6.395 1.00 0.00 O ATOM 0 H SER A 31 4.426 6.747 -5.175 1.00 0.00 H new ATOM 0 HA SER A 31 2.578 4.950 -4.010 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.176 6.416 -6.010 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.281 5.421 -6.939 1.00 0.00 H new ATOM 0 HG SER A 31 1.070 4.776 -7.221 1.00 0.00 H new