USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 155:sc= 0.179 (180deg=-0.017) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc=-0.00932 USER MOD Single : A 12 THR OG1 : rot 45:sc= 1.22 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= -0.015 (180deg=-0.143) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 136:sc= 1.33 (180deg=1.1) USER MOD Single : A 24 TYR OH : rot 165:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0272 USER MOD Single : A 27 ASN : amide:sc= -1.42 X(o=-1.4,f=-1.6) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.937 1.116 -5.893 1.00 0.00 N ATOM 2 CA CYS A 1 0.855 -0.333 -5.921 1.00 0.00 C ATOM 3 C CYS A 1 -0.559 -0.750 -6.285 1.00 0.00 C ATOM 4 O CYS A 1 -1.527 -0.203 -5.759 1.00 0.00 O ATOM 5 CB CYS A 1 1.231 -0.937 -4.565 1.00 0.00 C ATOM 6 SG CYS A 1 2.843 -0.397 -3.913 1.00 0.00 S ATOM 0 H3 CYS A 1 1.713 1.408 -5.265 1.00 0.00 H new ATOM 0 HA CYS A 1 1.560 -0.702 -6.666 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.457 -0.681 -3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.236 -2.023 -4.655 1.00 0.00 H new ATOM 11 N GLY A 2 -0.673 -1.720 -7.179 1.00 0.00 N ATOM 12 CA GLY A 2 -1.975 -2.205 -7.604 1.00 0.00 C ATOM 13 C GLY A 2 -2.658 -3.044 -6.538 1.00 0.00 C ATOM 14 O GLY A 2 -3.018 -4.194 -6.784 1.00 0.00 O ATOM 0 H GLY A 2 0.119 -2.185 -7.623 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.611 -1.356 -7.857 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.860 -2.799 -8.511 1.00 0.00 H new ATOM 18 N GLU A 3 -2.826 -2.468 -5.357 1.00 0.00 N ATOM 19 CA GLU A 3 -3.454 -3.156 -4.243 1.00 0.00 C ATOM 20 C GLU A 3 -4.339 -2.222 -3.440 1.00 0.00 C ATOM 21 O GLU A 3 -4.166 -1.001 -3.449 1.00 0.00 O ATOM 22 CB GLU A 3 -2.416 -3.740 -3.290 1.00 0.00 C ATOM 23 CG GLU A 3 -1.690 -4.965 -3.808 1.00 0.00 C ATOM 24 CD GLU A 3 -0.887 -5.636 -2.717 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.907 -5.142 -1.569 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.234 -6.655 -2.997 1.00 0.00 O ATOM 0 H GLU A 3 -2.532 -1.514 -5.146 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.053 -3.955 -4.681 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.680 -2.969 -3.062 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.909 -3.998 -2.353 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.412 -5.672 -4.216 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.028 -4.678 -4.625 1.00 0.00 H new ATOM 33 N SER A 4 -5.255 -2.827 -2.716 1.00 0.00 N ATOM 34 CA SER A 4 -6.168 -2.117 -1.849 1.00 0.00 C ATOM 35 C SER A 4 -6.264 -2.889 -0.542 1.00 0.00 C ATOM 36 O SER A 4 -6.363 -4.117 -0.558 1.00 0.00 O ATOM 37 CB SER A 4 -7.545 -1.995 -2.507 1.00 0.00 C ATOM 38 OG SER A 4 -7.447 -1.399 -3.788 1.00 0.00 O ATOM 0 H SER A 4 -5.388 -3.838 -2.713 1.00 0.00 H new ATOM 0 HA SER A 4 -5.804 -1.107 -1.662 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.998 -2.982 -2.596 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.202 -1.399 -1.874 1.00 0.00 H new ATOM 0 HG SER A 4 -8.339 -1.334 -4.188 1.00 0.00 H new ATOM 44 N CYS A 5 -6.202 -2.190 0.583 1.00 0.00 N ATOM 45 CA CYS A 5 -6.255 -2.841 1.893 1.00 0.00 C ATOM 46 C CYS A 5 -7.657 -3.357 2.213 1.00 0.00 C ATOM 47 O CYS A 5 -8.247 -3.010 3.240 1.00 0.00 O ATOM 48 CB CYS A 5 -5.775 -1.883 2.986 1.00 0.00 C ATOM 49 SG CYS A 5 -6.741 -0.340 3.111 1.00 0.00 S ATOM 0 H CYS A 5 -6.115 -1.174 0.619 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.588 -3.702 1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.810 -2.399 3.946 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.731 -1.630 2.798 1.00 0.00 H new ATOM 54 N PHE A 6 -8.183 -4.196 1.332 1.00 0.00 N ATOM 55 CA PHE A 6 -9.499 -4.781 1.517 1.00 0.00 C ATOM 56 C PHE A 6 -9.462 -5.712 2.718 1.00 0.00 C ATOM 57 O PHE A 6 -10.388 -5.749 3.522 1.00 0.00 O ATOM 58 CB PHE A 6 -9.924 -5.543 0.259 1.00 0.00 C ATOM 59 CG PHE A 6 -11.309 -6.121 0.335 1.00 0.00 C ATOM 60 CD1 PHE A 6 -12.391 -5.326 0.684 1.00 0.00 C ATOM 61 CD2 PHE A 6 -11.531 -7.460 0.054 1.00 0.00 C ATOM 62 CE1 PHE A 6 -13.665 -5.856 0.753 1.00 0.00 C ATOM 63 CE2 PHE A 6 -12.803 -7.995 0.121 1.00 0.00 C ATOM 64 CZ PHE A 6 -13.871 -7.193 0.470 1.00 0.00 C ATOM 0 H PHE A 6 -7.712 -4.487 0.476 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.229 -3.991 1.695 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.868 -4.871 -0.597 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.214 -6.350 0.078 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.236 -4.280 0.904 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.700 -8.093 -0.221 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.499 -5.227 1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.962 -9.040 -0.100 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.866 -7.610 0.522 1.00 0.00 H new ATOM 74 N LEU A 7 -8.357 -6.439 2.842 1.00 0.00 N ATOM 75 CA LEU A 7 -8.164 -7.362 3.953 1.00 0.00 C ATOM 76 C LEU A 7 -7.468 -6.649 5.109 1.00 0.00 C ATOM 77 O LEU A 7 -6.594 -7.210 5.767 1.00 0.00 O ATOM 78 CB LEU A 7 -7.343 -8.586 3.517 1.00 0.00 C ATOM 79 CG LEU A 7 -8.043 -9.566 2.562 1.00 0.00 C ATOM 80 CD1 LEU A 7 -9.429 -9.924 3.076 1.00 0.00 C ATOM 81 CD2 LEU A 7 -8.119 -9.000 1.150 1.00 0.00 C ATOM 0 H LEU A 7 -7.579 -6.406 2.184 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.143 -7.709 4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.430 -8.233 3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.043 -9.133 4.410 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.447 -10.478 2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.905 -10.619 2.384 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.344 -10.391 4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.032 -9.020 3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.619 -9.716 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.681 -8.066 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.112 -8.813 0.778 1.00 0.00 H new ATOM 93 N GLY A 8 -7.864 -5.404 5.341 1.00 0.00 N ATOM 94 CA GLY A 8 -7.283 -4.610 6.409 1.00 0.00 C ATOM 95 C GLY A 8 -5.909 -4.060 6.064 1.00 0.00 C ATOM 96 O GLY A 8 -5.665 -2.862 6.193 1.00 0.00 O ATOM 0 H GLY A 8 -8.585 -4.925 4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.951 -3.781 6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.208 -5.221 7.308 1.00 0.00 H new ATOM 100 N THR A 9 -5.012 -4.930 5.629 1.00 0.00 N ATOM 101 CA THR A 9 -3.659 -4.527 5.278 1.00 0.00 C ATOM 102 C THR A 9 -3.298 -5.000 3.869 1.00 0.00 C ATOM 103 O THR A 9 -3.832 -6.001 3.386 1.00 0.00 O ATOM 104 CB THR A 9 -2.648 -5.096 6.296 1.00 0.00 C ATOM 105 OG1 THR A 9 -3.133 -4.871 7.626 1.00 0.00 O ATOM 106 CG2 THR A 9 -1.280 -4.443 6.146 1.00 0.00 C ATOM 0 H THR A 9 -5.198 -5.926 5.510 1.00 0.00 H new ATOM 0 HA THR A 9 -3.615 -3.438 5.301 1.00 0.00 H new ATOM 0 HB THR A 9 -2.541 -6.164 6.106 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.493 -5.233 8.273 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.592 -4.867 6.878 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.898 -4.625 5.141 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.369 -3.369 6.311 1.00 0.00 H new ATOM 114 N CYS A 10 -2.399 -4.267 3.219 1.00 0.00 N ATOM 115 CA CYS A 10 -1.950 -4.596 1.871 1.00 0.00 C ATOM 116 C CYS A 10 -1.071 -5.846 1.900 1.00 0.00 C ATOM 117 O CYS A 10 -0.533 -6.206 2.949 1.00 0.00 O ATOM 118 CB CYS A 10 -1.174 -3.418 1.281 1.00 0.00 C ATOM 119 SG CYS A 10 -1.956 -1.795 1.585 1.00 0.00 S ATOM 0 H CYS A 10 -1.963 -3.432 3.610 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.820 -4.796 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.168 -3.411 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.070 -3.565 0.206 1.00 0.00 H new ATOM 124 N TYR A 11 -0.927 -6.504 0.758 1.00 0.00 N ATOM 125 CA TYR A 11 -0.113 -7.708 0.670 1.00 0.00 C ATOM 126 C TYR A 11 1.332 -7.375 0.314 1.00 0.00 C ATOM 127 O TYR A 11 2.268 -7.908 0.919 1.00 0.00 O ATOM 128 CB TYR A 11 -0.696 -8.686 -0.356 1.00 0.00 C ATOM 129 CG TYR A 11 -1.946 -9.404 0.113 1.00 0.00 C ATOM 130 CD1 TYR A 11 -3.054 -8.700 0.574 1.00 0.00 C ATOM 131 CD2 TYR A 11 -2.013 -10.791 0.098 1.00 0.00 C ATOM 132 CE1 TYR A 11 -4.189 -9.358 1.004 1.00 0.00 C ATOM 133 CE2 TYR A 11 -3.146 -11.457 0.527 1.00 0.00 C ATOM 134 CZ TYR A 11 -4.230 -10.736 0.979 1.00 0.00 C ATOM 135 OH TYR A 11 -5.359 -11.397 1.408 1.00 0.00 O ATOM 0 H TYR A 11 -1.363 -6.224 -0.120 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.122 -8.182 1.651 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.925 -8.141 -1.272 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.063 -9.427 -0.607 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.026 -7.621 0.596 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.165 -11.359 -0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.041 -8.796 1.358 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.181 -12.536 0.508 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.224 -12.364 1.324 1.00 0.00 H new ATOM 145 N THR A 12 1.519 -6.500 -0.665 1.00 0.00 N ATOM 146 CA THR A 12 2.857 -6.118 -1.083 1.00 0.00 C ATOM 147 C THR A 12 3.535 -5.258 -0.017 1.00 0.00 C ATOM 148 O THR A 12 3.127 -4.120 0.246 1.00 0.00 O ATOM 149 CB THR A 12 2.847 -5.371 -2.434 1.00 0.00 C ATOM 150 OG1 THR A 12 2.267 -6.200 -3.447 1.00 0.00 O ATOM 151 CG2 THR A 12 4.262 -4.990 -2.852 1.00 0.00 C ATOM 0 H THR A 12 0.765 -6.045 -1.180 1.00 0.00 H new ATOM 0 HA THR A 12 3.426 -7.039 -1.212 1.00 0.00 H new ATOM 0 HB THR A 12 2.255 -4.463 -2.315 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.456 -6.624 -3.098 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.230 -4.465 -3.807 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.703 -4.341 -2.095 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.866 -5.891 -2.954 1.00 0.00 H new ATOM 159 N LYS A 13 4.570 -5.820 0.596 1.00 0.00 N ATOM 160 CA LYS A 13 5.318 -5.130 1.637 1.00 0.00 C ATOM 161 C LYS A 13 5.903 -3.831 1.104 1.00 0.00 C ATOM 162 O LYS A 13 6.491 -3.793 0.022 1.00 0.00 O ATOM 163 CB LYS A 13 6.428 -6.032 2.192 1.00 0.00 C ATOM 164 CG LYS A 13 7.441 -6.483 1.148 1.00 0.00 C ATOM 165 CD LYS A 13 8.515 -7.371 1.753 1.00 0.00 C ATOM 166 CE LYS A 13 9.589 -7.725 0.735 1.00 0.00 C ATOM 167 NZ LYS A 13 9.029 -8.441 -0.445 1.00 0.00 N ATOM 0 H LYS A 13 4.911 -6.758 0.387 1.00 0.00 H new ATOM 0 HA LYS A 13 4.632 -4.890 2.449 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.952 -5.499 2.985 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.973 -6.912 2.646 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.928 -7.023 0.353 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.906 -5.609 0.691 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.972 -6.863 2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.060 -8.285 2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.087 -6.814 0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.347 -8.348 1.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.807 -8.782 -1.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.461 -9.250 -0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.428 -7.792 -0.992 1.00 0.00 H new ATOM 181 N GLY A 14 5.710 -2.765 1.860 1.00 0.00 N ATOM 182 CA GLY A 14 6.192 -1.469 1.446 1.00 0.00 C ATOM 183 C GLY A 14 5.051 -0.595 0.982 1.00 0.00 C ATOM 184 O GLY A 14 5.117 0.630 1.075 1.00 0.00 O ATOM 0 H GLY A 14 5.225 -2.775 2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.711 -0.987 2.275 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.917 -1.586 0.641 1.00 0.00 H new ATOM 188 N CYS A 15 3.998 -1.236 0.490 1.00 0.00 N ATOM 189 CA CYS A 15 2.822 -0.522 0.019 1.00 0.00 C ATOM 190 C CYS A 15 1.869 -0.269 1.186 1.00 0.00 C ATOM 191 O CYS A 15 1.371 -1.205 1.808 1.00 0.00 O ATOM 192 CB CYS A 15 2.136 -1.317 -1.096 1.00 0.00 C ATOM 193 SG CYS A 15 3.253 -1.763 -2.468 1.00 0.00 S ATOM 0 H CYS A 15 3.936 -2.251 0.408 1.00 0.00 H new ATOM 0 HA CYS A 15 3.122 0.442 -0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.712 -2.228 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.305 -0.731 -1.490 1.00 0.00 H new ATOM 198 N SER A 16 1.637 1.000 1.487 1.00 0.00 N ATOM 199 CA SER A 16 0.764 1.379 2.585 1.00 0.00 C ATOM 200 C SER A 16 -0.562 1.904 2.053 1.00 0.00 C ATOM 201 O SER A 16 -0.589 2.685 1.107 1.00 0.00 O ATOM 202 CB SER A 16 1.449 2.439 3.446 1.00 0.00 C ATOM 203 OG SER A 16 2.734 1.999 3.858 1.00 0.00 O ATOM 0 H SER A 16 2.044 1.788 0.983 1.00 0.00 H new ATOM 0 HA SER A 16 0.563 0.500 3.197 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.541 3.368 2.883 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.836 2.656 4.321 1.00 0.00 H new ATOM 0 HG SER A 16 3.157 2.692 4.407 1.00 0.00 H new ATOM 209 N CYS A 17 -1.653 1.461 2.652 1.00 0.00 N ATOM 210 CA CYS A 17 -2.980 1.881 2.228 1.00 0.00 C ATOM 211 C CYS A 17 -3.209 3.356 2.544 1.00 0.00 C ATOM 212 O CYS A 17 -2.814 3.843 3.605 1.00 0.00 O ATOM 213 CB CYS A 17 -4.047 1.026 2.910 1.00 0.00 C ATOM 214 SG CYS A 17 -5.651 0.995 2.044 1.00 0.00 S ATOM 0 H CYS A 17 -1.648 0.809 3.436 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.053 1.746 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.676 0.005 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.201 1.398 3.923 1.00 0.00 H new ATOM 219 N GLY A 18 -3.840 4.058 1.616 1.00 0.00 N ATOM 220 CA GLY A 18 -4.111 5.464 1.799 1.00 0.00 C ATOM 221 C GLY A 18 -5.343 5.903 1.029 1.00 0.00 C ATOM 222 O GLY A 18 -6.223 5.079 0.767 1.00 0.00 O ATOM 0 H GLY A 18 -4.171 3.672 0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.251 5.673 2.860 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.250 6.046 1.471 1.00 0.00 H new ATOM 226 N GLU A 19 -5.394 7.197 0.680 1.00 0.00 N ATOM 227 CA GLU A 19 -6.519 7.798 -0.051 1.00 0.00 C ATOM 228 C GLU A 19 -7.075 6.875 -1.132 1.00 0.00 C ATOM 229 O GLU A 19 -6.325 6.203 -1.834 1.00 0.00 O ATOM 230 CB GLU A 19 -6.085 9.127 -0.671 1.00 0.00 C ATOM 231 CG GLU A 19 -7.229 9.921 -1.276 1.00 0.00 C ATOM 232 CD GLU A 19 -6.783 11.264 -1.808 1.00 0.00 C ATOM 233 OE1 GLU A 19 -6.258 12.071 -1.014 1.00 0.00 O ATOM 234 OE2 GLU A 19 -6.960 11.511 -3.019 1.00 0.00 O ATOM 0 H GLU A 19 -4.651 7.860 0.899 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.319 7.967 0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.599 9.733 0.094 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.341 8.932 -1.444 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.679 9.345 -2.084 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.002 10.071 -0.522 1.00 0.00 H new ATOM 241 N TRP A 20 -8.408 6.843 -1.230 1.00 0.00 N ATOM 242 CA TRP A 20 -9.121 6.001 -2.196 1.00 0.00 C ATOM 243 C TRP A 20 -8.899 4.521 -1.868 1.00 0.00 C ATOM 244 O TRP A 20 -9.161 3.638 -2.682 1.00 0.00 O ATOM 245 CB TRP A 20 -8.674 6.325 -3.631 1.00 0.00 C ATOM 246 CG TRP A 20 -9.588 5.784 -4.691 1.00 0.00 C ATOM 247 CD1 TRP A 20 -10.951 5.870 -4.721 1.00 0.00 C ATOM 248 CD2 TRP A 20 -9.203 5.071 -5.871 1.00 0.00 C ATOM 249 NE1 TRP A 20 -11.436 5.255 -5.850 1.00 0.00 N ATOM 250 CE2 TRP A 20 -10.384 4.756 -6.571 1.00 0.00 C ATOM 251 CE3 TRP A 20 -7.977 4.668 -6.404 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -10.370 4.057 -7.776 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -7.964 3.976 -7.600 1.00 0.00 C ATOM 254 CH2 TRP A 20 -9.154 3.676 -8.275 1.00 0.00 C ATOM 0 H TRP A 20 -9.024 7.402 -0.640 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.188 6.211 -2.126 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.604 7.407 -3.743 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -7.673 5.923 -3.789 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -11.558 6.351 -3.968 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -12.420 5.182 -6.109 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -7.054 4.893 -5.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -11.286 3.824 -8.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -7.021 3.661 -8.021 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -9.111 3.133 -9.208 1.00 0.00 H new ATOM 265 N LYS A 21 -8.414 4.280 -0.650 1.00 0.00 N ATOM 266 CA LYS A 21 -8.133 2.938 -0.151 1.00 0.00 C ATOM 267 C LYS A 21 -7.117 2.233 -1.051 1.00 0.00 C ATOM 268 O LYS A 21 -7.219 1.030 -1.311 1.00 0.00 O ATOM 269 CB LYS A 21 -9.434 2.129 -0.036 1.00 0.00 C ATOM 270 CG LYS A 21 -9.310 0.876 0.815 1.00 0.00 C ATOM 271 CD LYS A 21 -10.663 0.224 1.046 1.00 0.00 C ATOM 272 CE LYS A 21 -10.538 -1.039 1.883 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.873 -0.780 3.190 1.00 0.00 N ATOM 0 H LYS A 21 -8.204 5.018 0.022 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.696 3.017 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.210 2.767 0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.763 1.846 -1.036 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.642 0.167 0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.858 1.129 1.774 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.327 0.929 1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.120 -0.018 0.086 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.529 -1.458 2.057 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.970 -1.786 1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.389 -1.274 3.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.893 -1.127 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.872 0.242 3.382 1.00 0.00 H new ATOM 287 N LEU A 22 -6.130 2.988 -1.524 1.00 0.00 N ATOM 288 CA LEU A 22 -5.104 2.416 -2.397 1.00 0.00 C ATOM 289 C LEU A 22 -3.776 2.292 -1.662 1.00 0.00 C ATOM 290 O LEU A 22 -3.436 3.128 -0.831 1.00 0.00 O ATOM 291 CB LEU A 22 -4.948 3.235 -3.695 1.00 0.00 C ATOM 292 CG LEU A 22 -4.408 4.667 -3.553 1.00 0.00 C ATOM 293 CD1 LEU A 22 -2.886 4.687 -3.559 1.00 0.00 C ATOM 294 CD2 LEU A 22 -4.948 5.547 -4.670 1.00 0.00 C ATOM 0 H LEU A 22 -6.017 3.982 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.428 1.415 -2.680 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.285 2.687 -4.364 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.921 3.286 -4.183 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.747 5.059 -2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.535 5.714 -3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.511 4.091 -2.727 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.520 4.270 -4.497 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.558 6.558 -4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.637 5.143 -5.634 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.037 5.571 -4.621 1.00 0.00 H new ATOM 306 N CYS A 23 -3.036 1.238 -1.960 1.00 0.00 N ATOM 307 CA CYS A 23 -1.750 1.010 -1.319 1.00 0.00 C ATOM 308 C CYS A 23 -0.616 1.617 -2.141 1.00 0.00 C ATOM 309 O CYS A 23 -0.492 1.346 -3.330 1.00 0.00 O ATOM 310 CB CYS A 23 -1.521 -0.490 -1.128 1.00 0.00 C ATOM 311 SG CYS A 23 -2.837 -1.329 -0.182 1.00 0.00 S ATOM 0 H CYS A 23 -3.302 0.527 -2.641 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.760 1.497 -0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.435 -0.961 -2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.570 -0.640 -0.618 1.00 0.00 H new ATOM 316 N TYR A 24 0.219 2.424 -1.500 1.00 0.00 N ATOM 317 CA TYR A 24 1.347 3.049 -2.176 1.00 0.00 C ATOM 318 C TYR A 24 2.656 2.621 -1.528 1.00 0.00 C ATOM 319 O TYR A 24 2.813 2.687 -0.311 1.00 0.00 O ATOM 320 CB TYR A 24 1.205 4.581 -2.186 1.00 0.00 C ATOM 321 CG TYR A 24 0.639 5.176 -0.910 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.357 5.160 0.281 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.619 5.765 -0.905 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.835 5.708 1.437 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.147 6.314 0.245 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.417 6.283 1.414 1.00 0.00 C ATOM 327 OH TYR A 24 -0.944 6.826 2.564 1.00 0.00 O ATOM 0 H TYR A 24 0.136 2.661 -0.511 1.00 0.00 H new ATOM 0 HA TYR A 24 1.355 2.714 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.185 5.021 -2.372 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.563 4.867 -3.019 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.339 4.712 0.303 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.194 5.794 -1.819 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.405 5.686 2.354 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.128 6.766 0.230 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.711 7.392 2.337 1.00 0.00 H new ATOM 337 N GLY A 25 3.580 2.159 -2.347 1.00 0.00 N ATOM 338 CA GLY A 25 4.859 1.704 -1.855 1.00 0.00 C ATOM 339 C GLY A 25 5.819 2.838 -1.596 1.00 0.00 C ATOM 340 O GLY A 25 5.866 3.810 -2.352 1.00 0.00 O ATOM 0 H GLY A 25 3.466 2.090 -3.358 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.710 1.142 -0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.299 1.019 -2.579 1.00 0.00 H new ATOM 344 N THR A 26 6.588 2.716 -0.530 1.00 0.00 N ATOM 345 CA THR A 26 7.558 3.731 -0.172 1.00 0.00 C ATOM 346 C THR A 26 8.757 3.099 0.525 1.00 0.00 C ATOM 347 O THR A 26 8.683 2.709 1.689 1.00 0.00 O ATOM 348 CB THR A 26 6.934 4.807 0.742 1.00 0.00 C ATOM 349 OG1 THR A 26 5.771 5.362 0.114 1.00 0.00 O ATOM 350 CG2 THR A 26 7.931 5.920 1.035 1.00 0.00 C ATOM 0 H THR A 26 6.558 1.919 0.106 1.00 0.00 H new ATOM 0 HA THR A 26 7.888 4.211 -1.093 1.00 0.00 H new ATOM 0 HB THR A 26 6.656 4.334 1.684 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.377 6.043 0.698 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.466 6.665 1.681 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.806 5.503 1.534 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.236 6.390 0.100 1.00 0.00 H new ATOM 358 N ASN A 27 9.862 2.999 -0.199 1.00 0.00 N ATOM 359 CA ASN A 27 11.084 2.425 0.340 1.00 0.00 C ATOM 360 C ASN A 27 12.284 3.061 -0.339 1.00 0.00 C ATOM 361 O ASN A 27 12.204 3.453 -1.501 1.00 0.00 O ATOM 362 CB ASN A 27 11.108 0.892 0.187 1.00 0.00 C ATOM 363 CG ASN A 27 10.938 0.413 -1.245 1.00 0.00 C ATOM 364 OD1 ASN A 27 11.754 0.697 -2.115 1.00 0.00 O ATOM 365 ND2 ASN A 27 9.873 -0.334 -1.493 1.00 0.00 N ATOM 0 H ASN A 27 9.936 3.310 -1.167 1.00 0.00 H new ATOM 0 HA ASN A 27 11.124 2.636 1.409 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.053 0.513 0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.315 0.463 0.800 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.710 -0.694 -2.433 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.216 -0.550 -0.744 1.00 0.00 H new ATOM 372 N GLY A 28 13.377 3.202 0.404 1.00 0.00 N ATOM 373 CA GLY A 28 14.575 3.825 -0.136 1.00 0.00 C ATOM 374 C GLY A 28 14.319 5.249 -0.592 1.00 0.00 C ATOM 375 O GLY A 28 14.915 5.717 -1.557 1.00 0.00 O ATOM 0 H GLY A 28 13.456 2.895 1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.358 3.822 0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.943 3.236 -0.976 1.00 0.00 H new ATOM 379 N GLY A 29 13.415 5.930 0.109 1.00 0.00 N ATOM 380 CA GLY A 29 13.072 7.298 -0.232 1.00 0.00 C ATOM 381 C GLY A 29 12.395 7.404 -1.586 1.00 0.00 C ATOM 382 O GLY A 29 12.472 8.436 -2.249 1.00 0.00 O ATOM 0 H GLY A 29 12.912 5.554 0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.413 7.706 0.534 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.976 7.907 -0.232 1.00 0.00 H new ATOM 386 N THR A 30 11.727 6.334 -1.995 1.00 0.00 N ATOM 387 CA THR A 30 11.039 6.307 -3.272 1.00 0.00 C ATOM 388 C THR A 30 9.573 5.936 -3.078 1.00 0.00 C ATOM 389 O THR A 30 9.255 4.975 -2.374 1.00 0.00 O ATOM 390 CB THR A 30 11.699 5.293 -4.225 1.00 0.00 C ATOM 391 OG1 THR A 30 13.118 5.498 -4.245 1.00 0.00 O ATOM 392 CG2 THR A 30 11.149 5.432 -5.637 1.00 0.00 C ATOM 0 H THR A 30 11.649 5.471 -1.456 1.00 0.00 H new ATOM 0 HA THR A 30 11.105 7.303 -3.710 1.00 0.00 H new ATOM 0 HB THR A 30 11.475 4.290 -3.862 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.534 4.850 -4.851 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.632 4.704 -6.289 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.074 5.253 -5.628 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.347 6.438 -6.007 1.00 0.00 H new ATOM 400 N ILE A 31 8.688 6.701 -3.702 1.00 0.00 N ATOM 401 CA ILE A 31 7.256 6.459 -3.605 1.00 0.00 C ATOM 402 C ILE A 31 6.714 6.004 -4.956 1.00 0.00 C ATOM 403 O ILE A 31 7.037 6.588 -5.990 1.00 0.00 O ATOM 404 CB ILE A 31 6.496 7.724 -3.144 1.00 0.00 C ATOM 405 CG1 ILE A 31 7.086 8.250 -1.832 1.00 0.00 C ATOM 406 CG2 ILE A 31 5.010 7.425 -2.978 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.459 9.542 -1.353 1.00 0.00 C ATOM 0 H ILE A 31 8.939 7.500 -4.285 1.00 0.00 H new ATOM 0 HA ILE A 31 7.100 5.678 -2.860 1.00 0.00 H new ATOM 0 HB ILE A 31 6.608 8.493 -3.909 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.965 7.490 -1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.157 8.404 -1.962 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.491 8.327 -2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.597 7.092 -3.930 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.878 6.642 -2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.929 9.850 -0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.603 10.317 -2.105 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.392 9.390 -1.189 1.00 0.00 H new ATOM 419 N PHE A 32 5.902 4.957 -4.941 1.00 0.00 N ATOM 420 CA PHE A 32 5.321 4.411 -6.160 1.00 0.00 C ATOM 421 C PHE A 32 3.995 3.724 -5.855 1.00 0.00 C ATOM 422 O PHE A 32 3.847 3.076 -4.824 1.00 0.00 O ATOM 423 CB PHE A 32 6.302 3.437 -6.832 1.00 0.00 C ATOM 424 CG PHE A 32 7.131 2.640 -5.859 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.564 1.631 -5.097 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.478 2.921 -5.695 1.00 0.00 C ATOM 427 CE1 PHE A 32 7.326 0.919 -4.192 1.00 0.00 C ATOM 428 CE2 PHE A 32 9.244 2.210 -4.794 1.00 0.00 C ATOM 429 CZ PHE A 32 8.667 1.208 -4.041 1.00 0.00 C ATOM 0 H PHE A 32 5.629 4.465 -4.091 1.00 0.00 H new ATOM 0 HA PHE A 32 5.128 5.230 -6.853 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.741 2.750 -7.465 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.968 4.000 -7.486 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.515 1.399 -5.212 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.934 3.706 -6.280 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.873 0.136 -3.602 1.00 0.00 H new ATOM 0 HE2 PHE A 32 10.293 2.437 -4.678 1.00 0.00 H new ATOM 0 HZ PHE A 32 9.264 0.651 -3.334 1.00 0.00 H new ATOM 439 N ASP A 33 3.032 3.893 -6.747 1.00 0.00 N ATOM 440 CA ASP A 33 1.707 3.306 -6.571 1.00 0.00 C ATOM 441 C ASP A 33 1.748 1.786 -6.696 1.00 0.00 C ATOM 442 O ASP A 33 2.491 1.237 -7.515 1.00 0.00 O ATOM 443 CB ASP A 33 0.729 3.888 -7.595 1.00 0.00 C ATOM 444 CG ASP A 33 -0.654 3.277 -7.484 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.250 3.357 -6.390 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.139 2.717 -8.489 1.00 0.00 O ATOM 0 H ASP A 33 3.141 4.434 -7.605 1.00 0.00 H new ATOM 0 HA ASP A 33 1.366 3.553 -5.566 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.659 4.967 -7.455 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.117 3.722 -8.600 1.00 0.00 H new TER 451 ASP A 33