USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 Single : A 6 MET CE :methyl -156:sc= 0 (180deg=-0.212) USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.00676) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -120:sc= 0 USER MOD Single : A 18 SER OG : rot 49:sc= 0.456 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 23 SER OG : rot -94:sc= -0.747! USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 8.169 6.897 5.034 1.00 0.00 N ATOM 11 CA CYS A 2 6.759 6.451 4.818 1.00 0.00 C ATOM 12 C CYS A 2 6.605 5.844 3.419 1.00 0.00 C ATOM 13 O CYS A 2 7.387 6.120 2.525 1.00 0.00 O ATOM 14 CB CYS A 2 5.914 7.721 4.945 1.00 0.00 C ATOM 15 SG CYS A 2 5.359 7.911 6.657 1.00 0.00 S ATOM 0 HA CYS A 2 6.455 5.687 5.533 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.498 8.590 4.643 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.054 7.666 4.277 1.00 0.00 H new ATOM 20 N GLY A 3 5.602 5.024 3.221 1.00 0.00 N ATOM 21 CA GLY A 3 5.392 4.400 1.881 1.00 0.00 C ATOM 22 C GLY A 3 4.876 5.457 0.901 1.00 0.00 C ATOM 23 O GLY A 3 5.646 6.165 0.279 1.00 0.00 O ATOM 0 H GLY A 3 4.920 4.761 3.932 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.327 3.975 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.678 3.580 1.958 1.00 0.00 H new ATOM 27 N GLY A 4 3.580 5.570 0.763 1.00 0.00 N ATOM 28 CA GLY A 4 3.004 6.582 -0.171 1.00 0.00 C ATOM 29 C GLY A 4 1.770 5.999 -0.867 1.00 0.00 C ATOM 30 O GLY A 4 1.170 5.049 -0.397 1.00 0.00 O ATOM 0 H GLY A 4 2.893 5.002 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.732 7.484 0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.749 6.872 -0.912 1.00 0.00 H new ATOM 34 N LEU A 5 1.393 6.560 -1.988 1.00 0.00 N ATOM 35 CA LEU A 5 0.203 6.042 -2.729 1.00 0.00 C ATOM 36 C LEU A 5 0.634 5.030 -3.806 1.00 0.00 C ATOM 37 O LEU A 5 -0.194 4.430 -4.465 1.00 0.00 O ATOM 38 CB LEU A 5 -0.439 7.274 -3.369 1.00 0.00 C ATOM 39 CG LEU A 5 -1.962 7.157 -3.281 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.560 8.522 -2.932 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.514 6.683 -4.628 1.00 0.00 C ATOM 0 H LEU A 5 1.859 7.356 -2.423 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.491 5.519 -2.071 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.103 8.178 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.129 7.359 -4.411 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.229 6.438 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.645 8.439 -2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.166 8.857 -1.973 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.296 9.243 -3.705 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.599 6.599 -4.567 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.248 7.402 -5.403 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.088 5.710 -4.874 1.00 0.00 H new ATOM 53 N MET A 6 1.922 4.833 -3.981 1.00 0.00 N ATOM 54 CA MET A 6 2.420 3.854 -4.997 1.00 0.00 C ATOM 55 C MET A 6 3.775 3.278 -4.544 1.00 0.00 C ATOM 56 O MET A 6 4.611 2.927 -5.356 1.00 0.00 O ATOM 57 CB MET A 6 2.581 4.665 -6.289 1.00 0.00 C ATOM 58 CG MET A 6 1.340 4.488 -7.166 1.00 0.00 C ATOM 59 SD MET A 6 1.728 4.984 -8.863 1.00 0.00 S ATOM 60 CE MET A 6 0.134 4.547 -9.600 1.00 0.00 C ATOM 0 H MET A 6 2.653 5.314 -3.458 1.00 0.00 H new ATOM 0 HA MET A 6 1.742 3.012 -5.133 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.724 5.719 -6.053 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.469 4.336 -6.828 1.00 0.00 H new ATOM 0 HG2 MET A 6 1.012 3.449 -7.145 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.518 5.090 -6.778 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.265 4.363 -10.666 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.254 3.648 -9.121 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.570 5.367 -9.457 1.00 0.00 H new ATOM 70 N ALA A 7 3.998 3.190 -3.252 1.00 0.00 N ATOM 71 CA ALA A 7 5.301 2.652 -2.740 1.00 0.00 C ATOM 72 C ALA A 7 5.372 1.133 -2.929 1.00 0.00 C ATOM 73 O ALA A 7 4.489 0.408 -2.525 1.00 0.00 O ATOM 74 CB ALA A 7 5.328 3.012 -1.251 1.00 0.00 C ATOM 0 H ALA A 7 3.333 3.468 -2.530 1.00 0.00 H new ATOM 0 HA ALA A 7 6.152 3.072 -3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.255 2.650 -0.806 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.270 4.094 -1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.479 2.548 -0.749 1.00 0.00 H new ATOM 80 N GLY A 8 6.425 0.652 -3.544 1.00 0.00 N ATOM 81 CA GLY A 8 6.567 -0.820 -3.771 1.00 0.00 C ATOM 82 C GLY A 8 6.547 -1.566 -2.431 1.00 0.00 C ATOM 83 O GLY A 8 7.357 -1.311 -1.558 1.00 0.00 O ATOM 0 H GLY A 8 7.195 1.218 -3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.757 -1.177 -4.407 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.499 -1.026 -4.297 1.00 0.00 H new ATOM 87 N CYS A 9 5.630 -2.489 -2.270 1.00 0.00 N ATOM 88 CA CYS A 9 5.551 -3.266 -0.995 1.00 0.00 C ATOM 89 C CYS A 9 6.530 -4.442 -1.040 1.00 0.00 C ATOM 90 O CYS A 9 7.427 -4.541 -0.224 1.00 0.00 O ATOM 91 CB CYS A 9 4.103 -3.769 -0.916 1.00 0.00 C ATOM 92 SG CYS A 9 2.986 -2.374 -0.623 1.00 0.00 S ATOM 0 H CYS A 9 4.931 -2.738 -2.970 1.00 0.00 H new ATOM 0 HA CYS A 9 5.814 -2.663 -0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.833 -4.275 -1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.005 -4.500 -0.113 1.00 0.00 H new ATOM 97 N ASP A 10 6.362 -5.324 -1.999 1.00 0.00 N ATOM 98 CA ASP A 10 7.272 -6.509 -2.137 1.00 0.00 C ATOM 99 C ASP A 10 7.400 -7.264 -0.805 1.00 0.00 C ATOM 100 O ASP A 10 8.379 -7.128 -0.093 1.00 0.00 O ATOM 101 CB ASP A 10 8.625 -5.932 -2.568 1.00 0.00 C ATOM 102 CG ASP A 10 9.492 -7.049 -3.153 1.00 0.00 C ATOM 103 OD1 ASP A 10 10.155 -7.723 -2.383 1.00 0.00 O ATOM 104 OD2 ASP A 10 9.475 -7.212 -4.362 1.00 0.00 O ATOM 0 H ASP A 10 5.624 -5.272 -2.701 1.00 0.00 H new ATOM 0 HA ASP A 10 6.888 -7.229 -2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.478 -5.146 -3.308 1.00 0.00 H new ATOM 0 HB3 ASP A 10 9.127 -5.477 -1.714 1.00 0.00 H new ATOM 109 N GLY A 11 6.417 -8.062 -0.468 1.00 0.00 N ATOM 110 CA GLY A 11 6.475 -8.831 0.808 1.00 0.00 C ATOM 111 C GLY A 11 5.151 -8.679 1.557 1.00 0.00 C ATOM 112 O GLY A 11 4.555 -7.618 1.570 1.00 0.00 O ATOM 0 H GLY A 11 5.576 -8.213 -1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.669 -9.884 0.602 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.298 -8.470 1.425 1.00 0.00 H new ATOM 116 N LYS A 12 4.690 -9.730 2.189 1.00 0.00 N ATOM 117 CA LYS A 12 3.404 -9.643 2.951 1.00 0.00 C ATOM 118 C LYS A 12 3.628 -8.987 4.326 1.00 0.00 C ATOM 119 O LYS A 12 2.707 -8.860 5.112 1.00 0.00 O ATOM 120 CB LYS A 12 2.925 -11.095 3.105 1.00 0.00 C ATOM 121 CG LYS A 12 3.771 -11.826 4.154 1.00 0.00 C ATOM 122 CD LYS A 12 4.341 -13.110 3.549 1.00 0.00 C ATOM 123 CE LYS A 12 5.658 -13.466 4.245 1.00 0.00 C ATOM 124 NZ LYS A 12 6.701 -12.664 3.543 1.00 0.00 N ATOM 0 H LYS A 12 5.146 -10.642 2.211 1.00 0.00 H new ATOM 0 HA LYS A 12 2.666 -9.028 2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.876 -11.110 3.400 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.994 -11.612 2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.581 -11.182 4.496 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.162 -12.062 5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.627 -13.925 3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.507 -12.978 2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.621 -13.221 5.306 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.866 -14.533 4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.643 -12.955 3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.629 -12.822 2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.559 -11.654 3.748 1.00 0.00 H new ATOM 138 N SER A 13 4.839 -8.565 4.619 1.00 0.00 N ATOM 139 CA SER A 13 5.116 -7.913 5.935 1.00 0.00 C ATOM 140 C SER A 13 5.705 -6.508 5.725 1.00 0.00 C ATOM 141 O SER A 13 6.376 -5.975 6.589 1.00 0.00 O ATOM 142 CB SER A 13 6.132 -8.828 6.625 1.00 0.00 C ATOM 143 OG SER A 13 5.608 -9.252 7.877 1.00 0.00 O ATOM 0 H SER A 13 5.646 -8.646 4.000 1.00 0.00 H new ATOM 0 HA SER A 13 4.212 -7.787 6.530 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.346 -9.692 5.996 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.074 -8.299 6.772 1.00 0.00 H new ATOM 0 HG SER A 13 6.255 -9.839 8.321 1.00 0.00 H new ATOM 149 N THR A 14 5.450 -5.901 4.586 1.00 0.00 N ATOM 150 CA THR A 14 5.985 -4.528 4.322 1.00 0.00 C ATOM 151 C THR A 14 5.203 -3.495 5.143 1.00 0.00 C ATOM 152 O THR A 14 4.144 -3.783 5.670 1.00 0.00 O ATOM 153 CB THR A 14 5.792 -4.298 2.814 1.00 0.00 C ATOM 154 OG1 THR A 14 6.368 -3.050 2.444 1.00 0.00 O ATOM 155 CG2 THR A 14 4.298 -4.302 2.465 1.00 0.00 C ATOM 0 H THR A 14 4.894 -6.300 3.829 1.00 0.00 H new ATOM 0 HA THR A 14 7.033 -4.429 4.606 1.00 0.00 H new ATOM 0 HB THR A 14 6.284 -5.102 2.267 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.675 -2.470 2.064 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.174 -4.138 1.395 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.863 -5.264 2.738 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.794 -3.507 3.014 1.00 0.00 H new ATOM 163 N PHE A 15 5.720 -2.298 5.261 1.00 0.00 N ATOM 164 CA PHE A 15 5.007 -1.252 6.056 1.00 0.00 C ATOM 165 C PHE A 15 4.860 0.043 5.254 1.00 0.00 C ATOM 166 O PHE A 15 5.688 0.374 4.424 1.00 0.00 O ATOM 167 CB PHE A 15 5.887 -1.017 7.287 1.00 0.00 C ATOM 168 CG PHE A 15 5.320 -1.767 8.470 1.00 0.00 C ATOM 169 CD1 PHE A 15 4.046 -1.448 8.959 1.00 0.00 C ATOM 170 CD2 PHE A 15 6.067 -2.782 9.078 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.523 -2.144 10.055 1.00 0.00 C ATOM 172 CE2 PHE A 15 5.545 -3.477 10.175 1.00 0.00 C ATOM 173 CZ PHE A 15 4.272 -3.158 10.663 1.00 0.00 C ATOM 0 H PHE A 15 6.602 -2.000 4.843 1.00 0.00 H new ATOM 0 HA PHE A 15 3.998 -1.569 6.322 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.905 -1.351 7.087 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.939 0.049 7.511 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.468 -0.665 8.490 1.00 0.00 H new ATOM 0 HD2 PHE A 15 7.048 -3.030 8.700 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.541 -1.898 10.432 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.124 -4.259 10.645 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.868 -3.695 11.509 1.00 0.00 H new ATOM 183 N CYS A 16 3.810 0.783 5.511 1.00 0.00 N ATOM 184 CA CYS A 16 3.587 2.072 4.788 1.00 0.00 C ATOM 185 C CYS A 16 3.654 3.238 5.788 1.00 0.00 C ATOM 186 O CYS A 16 4.349 3.163 6.784 1.00 0.00 O ATOM 187 CB CYS A 16 2.188 1.941 4.176 1.00 0.00 C ATOM 188 SG CYS A 16 2.195 2.634 2.504 1.00 0.00 S ATOM 0 H CYS A 16 3.092 0.547 6.196 1.00 0.00 H new ATOM 0 HA CYS A 16 4.337 2.269 4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.889 0.893 4.146 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.458 2.463 4.795 1.00 0.00 H new ATOM 193 N CYS A 17 2.945 4.314 5.537 1.00 0.00 N ATOM 194 CA CYS A 17 2.982 5.470 6.485 1.00 0.00 C ATOM 195 C CYS A 17 1.865 5.338 7.528 1.00 0.00 C ATOM 196 O CYS A 17 2.119 5.070 8.686 1.00 0.00 O ATOM 197 CB CYS A 17 2.782 6.714 5.613 1.00 0.00 C ATOM 198 SG CYS A 17 3.362 8.179 6.506 1.00 0.00 S ATOM 0 H CYS A 17 2.346 4.440 4.721 1.00 0.00 H new ATOM 0 HA CYS A 17 3.919 5.520 7.040 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.329 6.606 4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.729 6.825 5.356 1.00 0.00 H new ATOM 203 N SER A 18 0.633 5.522 7.122 1.00 0.00 N ATOM 204 CA SER A 18 -0.513 5.408 8.080 1.00 0.00 C ATOM 205 C SER A 18 -1.838 5.475 7.312 1.00 0.00 C ATOM 206 O SER A 18 -2.364 6.543 7.053 1.00 0.00 O ATOM 207 CB SER A 18 -0.373 6.603 9.032 1.00 0.00 C ATOM 208 OG SER A 18 -0.213 7.800 8.278 1.00 0.00 O ATOM 0 H SER A 18 0.369 5.748 6.163 1.00 0.00 H new ATOM 0 HA SER A 18 -0.505 4.465 8.626 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.254 6.678 9.669 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.484 6.458 9.689 1.00 0.00 H new ATOM 0 HG SER A 18 -0.896 7.839 7.577 1.00 0.00 H new ATOM 214 N GLY A 19 -2.373 4.342 6.932 1.00 0.00 N ATOM 215 CA GLY A 19 -3.654 4.333 6.169 1.00 0.00 C ATOM 216 C GLY A 19 -3.415 3.714 4.790 1.00 0.00 C ATOM 217 O GLY A 19 -4.262 3.025 4.262 1.00 0.00 O ATOM 0 H GLY A 19 -1.975 3.422 7.119 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.409 3.763 6.710 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.035 5.349 6.064 1.00 0.00 H new ATOM 221 N TYR A 20 -2.263 3.951 4.205 1.00 0.00 N ATOM 222 CA TYR A 20 -1.966 3.370 2.859 1.00 0.00 C ATOM 223 C TYR A 20 -1.770 1.852 2.970 1.00 0.00 C ATOM 224 O TYR A 20 -0.952 1.380 3.737 1.00 0.00 O ATOM 225 CB TYR A 20 -0.667 4.042 2.402 1.00 0.00 C ATOM 226 CG TYR A 20 -0.938 5.473 1.996 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.759 5.745 0.895 1.00 0.00 C ATOM 228 CD2 TYR A 20 -0.367 6.527 2.720 1.00 0.00 C ATOM 229 CE1 TYR A 20 -2.009 7.069 0.518 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.616 7.851 2.342 1.00 0.00 C ATOM 231 CZ TYR A 20 -1.439 8.122 1.242 1.00 0.00 C ATOM 232 OH TYR A 20 -1.685 9.428 0.869 1.00 0.00 O ATOM 0 H TYR A 20 -1.517 4.522 4.603 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.779 3.540 2.153 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.067 4.017 3.207 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.240 3.492 1.563 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.200 4.932 0.336 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.266 6.318 3.570 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.642 7.278 -0.332 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.173 8.664 2.899 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.215 10.036 1.477 1.00 0.00 H new ATOM 242 N ASN A 21 -2.512 1.089 2.208 1.00 0.00 N ATOM 243 CA ASN A 21 -2.370 -0.400 2.257 1.00 0.00 C ATOM 244 C ASN A 21 -1.685 -0.903 0.983 1.00 0.00 C ATOM 245 O ASN A 21 -1.559 -0.179 0.021 1.00 0.00 O ATOM 246 CB ASN A 21 -3.801 -0.937 2.346 1.00 0.00 C ATOM 247 CG ASN A 21 -4.223 -1.046 3.814 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.146 -0.086 4.555 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.672 -2.185 4.268 1.00 0.00 N ATOM 0 H ASN A 21 -3.213 1.433 1.552 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.762 -0.730 3.099 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.482 -0.275 1.810 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.863 -1.914 1.867 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.958 -2.268 5.244 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.737 -2.992 3.647 1.00 0.00 H new ATOM 256 N CYS A 22 -1.239 -2.133 0.967 1.00 0.00 N ATOM 257 CA CYS A 22 -0.556 -2.660 -0.258 1.00 0.00 C ATOM 258 C CYS A 22 -1.577 -3.273 -1.222 1.00 0.00 C ATOM 259 O CYS A 22 -2.425 -4.057 -0.833 1.00 0.00 O ATOM 260 CB CYS A 22 0.415 -3.730 0.247 1.00 0.00 C ATOM 261 SG CYS A 22 1.873 -2.935 0.969 1.00 0.00 S ATOM 0 H CYS A 22 -1.316 -2.792 1.741 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.041 -1.871 -0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.075 -4.358 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.713 -4.382 -0.574 1.00 0.00 H new ATOM 266 N SER A 23 -1.494 -2.918 -2.482 1.00 0.00 N ATOM 267 CA SER A 23 -2.445 -3.470 -3.498 1.00 0.00 C ATOM 268 C SER A 23 -2.192 -4.971 -3.698 1.00 0.00 C ATOM 269 O SER A 23 -1.058 -5.414 -3.665 1.00 0.00 O ATOM 270 CB SER A 23 -2.144 -2.701 -4.791 1.00 0.00 C ATOM 271 OG SER A 23 -0.738 -2.676 -5.007 1.00 0.00 O ATOM 0 H SER A 23 -0.803 -2.265 -2.852 1.00 0.00 H new ATOM 0 HA SER A 23 -3.485 -3.358 -3.191 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.645 -3.176 -5.635 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.531 -1.684 -4.721 1.00 0.00 H new ATOM 0 HG SER A 23 -0.364 -1.853 -4.630 1.00 0.00 H new ATOM 277 N PRO A 24 -3.258 -5.709 -3.891 1.00 0.00 N ATOM 278 CA PRO A 24 -3.145 -7.179 -4.088 1.00 0.00 C ATOM 279 C PRO A 24 -2.589 -7.530 -5.478 1.00 0.00 C ATOM 280 O PRO A 24 -2.125 -8.633 -5.697 1.00 0.00 O ATOM 281 CB PRO A 24 -4.585 -7.667 -3.948 1.00 0.00 C ATOM 282 CG PRO A 24 -5.434 -6.489 -4.304 1.00 0.00 C ATOM 283 CD PRO A 24 -4.655 -5.252 -3.942 1.00 0.00 C ATOM 0 HA PRO A 24 -2.458 -7.639 -3.378 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.782 -8.509 -4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.789 -8.007 -2.933 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.674 -6.495 -5.367 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.380 -6.520 -3.764 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.790 -4.465 -4.684 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -4.976 -4.845 -2.983 1.00 0.00 H new ATOM 291 N THR A 25 -2.643 -6.620 -6.423 1.00 0.00 N ATOM 292 CA THR A 25 -2.128 -6.937 -7.794 1.00 0.00 C ATOM 293 C THR A 25 -1.029 -5.957 -8.233 1.00 0.00 C ATOM 294 O THR A 25 -0.123 -6.327 -8.955 1.00 0.00 O ATOM 295 CB THR A 25 -3.350 -6.823 -8.715 1.00 0.00 C ATOM 296 OG1 THR A 25 -4.392 -7.657 -8.223 1.00 0.00 O ATOM 297 CG2 THR A 25 -2.971 -7.263 -10.131 1.00 0.00 C ATOM 0 H THR A 25 -3.018 -5.679 -6.306 1.00 0.00 H new ATOM 0 HA THR A 25 -1.673 -7.927 -7.825 1.00 0.00 H new ATOM 0 HB THR A 25 -3.690 -5.788 -8.738 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.174 -7.584 -8.809 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.841 -7.181 -10.783 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.173 -6.624 -10.509 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.629 -8.298 -10.111 1.00 0.00 H new ATOM 305 N TRP A 26 -1.104 -4.715 -7.825 1.00 0.00 N ATOM 306 CA TRP A 26 -0.059 -3.723 -8.250 1.00 0.00 C ATOM 307 C TRP A 26 1.230 -3.871 -7.419 1.00 0.00 C ATOM 308 O TRP A 26 2.261 -3.332 -7.777 1.00 0.00 O ATOM 309 CB TRP A 26 -0.690 -2.344 -8.034 1.00 0.00 C ATOM 310 CG TRP A 26 -1.954 -2.214 -8.832 1.00 0.00 C ATOM 311 CD1 TRP A 26 -2.356 -3.062 -9.809 1.00 0.00 C ATOM 312 CD2 TRP A 26 -2.984 -1.189 -8.736 1.00 0.00 C ATOM 313 NE1 TRP A 26 -3.565 -2.624 -10.310 1.00 0.00 N ATOM 314 CE2 TRP A 26 -3.993 -1.473 -9.685 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.140 -0.051 -7.925 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.116 -0.658 -9.825 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.269 0.772 -8.062 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.254 0.470 -9.012 1.00 0.00 C ATOM 0 H TRP A 26 -1.836 -4.343 -7.220 1.00 0.00 H new ATOM 0 HA TRP A 26 0.233 -3.878 -9.289 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.905 -2.197 -6.975 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.014 -1.565 -8.327 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.818 -3.938 -10.141 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.080 -3.096 -11.054 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.386 0.192 -7.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -5.874 -0.897 -10.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.379 1.642 -7.432 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.119 1.108 -9.116 1.00 0.00 H new ATOM 329 N LYS A 27 1.182 -4.608 -6.328 1.00 0.00 N ATOM 330 CA LYS A 27 2.400 -4.823 -5.472 1.00 0.00 C ATOM 331 C LYS A 27 2.893 -3.529 -4.788 1.00 0.00 C ATOM 332 O LYS A 27 3.968 -3.513 -4.219 1.00 0.00 O ATOM 333 CB LYS A 27 3.473 -5.372 -6.425 1.00 0.00 C ATOM 334 CG LYS A 27 4.486 -6.212 -5.639 1.00 0.00 C ATOM 335 CD LYS A 27 3.864 -7.563 -5.272 1.00 0.00 C ATOM 336 CE LYS A 27 4.132 -8.576 -6.388 1.00 0.00 C ATOM 337 NZ LYS A 27 3.572 -9.865 -5.889 1.00 0.00 N ATOM 0 H LYS A 27 0.340 -5.075 -5.991 1.00 0.00 H new ATOM 0 HA LYS A 27 2.172 -5.506 -4.654 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.007 -5.980 -7.200 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.981 -4.549 -6.928 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.386 -6.365 -6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.788 -5.683 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.283 -7.924 -4.332 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.791 -7.451 -5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.653 -8.272 -7.319 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.199 -8.663 -6.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.720 -10.607 -6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.052 -10.133 -5.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.554 -9.755 -5.710 1.00 0.00 H new ATOM 351 N TRP A 28 2.134 -2.453 -4.811 1.00 0.00 N ATOM 352 CA TRP A 28 2.609 -1.205 -4.126 1.00 0.00 C ATOM 353 C TRP A 28 1.534 -0.651 -3.175 1.00 0.00 C ATOM 354 O TRP A 28 0.382 -1.033 -3.231 1.00 0.00 O ATOM 355 CB TRP A 28 2.972 -0.202 -5.239 1.00 0.00 C ATOM 356 CG TRP A 28 1.777 0.205 -6.052 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.632 0.740 -5.567 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.614 0.148 -7.499 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.220 1.007 -6.622 1.00 0.00 N ATOM 360 CE2 TRP A 28 0.339 0.657 -7.832 1.00 0.00 C ATOM 361 CE3 TRP A 28 2.444 -0.298 -8.542 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.100 0.724 -9.155 1.00 0.00 C ATOM 363 CZ3 TRP A 28 2.006 -0.235 -9.875 1.00 0.00 C ATOM 364 CH2 TRP A 28 0.737 0.276 -10.180 1.00 0.00 C ATOM 0 H TRP A 28 1.223 -2.386 -5.266 1.00 0.00 H new ATOM 0 HA TRP A 28 3.479 -1.405 -3.501 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.424 0.684 -4.793 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.721 -0.646 -5.895 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.419 0.928 -4.525 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.150 1.414 -6.518 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.424 -0.691 -8.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.079 1.119 -9.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.650 -0.582 -10.669 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.406 0.323 -11.207 1.00 0.00 H new ATOM 375 N CYS A 29 1.919 0.234 -2.287 1.00 0.00 N ATOM 376 CA CYS A 29 0.946 0.811 -1.308 1.00 0.00 C ATOM 377 C CYS A 29 -0.044 1.748 -2.008 1.00 0.00 C ATOM 378 O CYS A 29 0.288 2.409 -2.967 1.00 0.00 O ATOM 379 CB CYS A 29 1.802 1.590 -0.305 1.00 0.00 C ATOM 380 SG CYS A 29 1.234 1.256 1.381 1.00 0.00 S ATOM 0 H CYS A 29 2.873 0.583 -2.198 1.00 0.00 H new ATOM 0 HA CYS A 29 0.351 0.035 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.849 1.305 -0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.741 2.658 -0.514 1.00 0.00 H new ATOM 385 N VAL A 30 -1.257 1.804 -1.519 1.00 0.00 N ATOM 386 CA VAL A 30 -2.299 2.691 -2.125 1.00 0.00 C ATOM 387 C VAL A 30 -3.199 3.250 -1.018 1.00 0.00 C ATOM 388 O VAL A 30 -3.144 2.804 0.111 1.00 0.00 O ATOM 389 CB VAL A 30 -3.115 1.789 -3.067 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.254 1.373 -4.259 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.583 0.535 -2.317 1.00 0.00 C ATOM 0 H VAL A 30 -1.575 1.265 -0.714 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.862 3.535 -2.659 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.984 2.344 -3.421 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.836 0.734 -4.923 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.930 2.261 -4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.381 0.826 -3.904 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.160 -0.098 -2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.716 -0.017 -1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.206 0.828 -1.472 1.00 0.00 H new ATOM 401 N TYR A 31 -4.031 4.214 -1.325 1.00 0.00 N ATOM 402 CA TYR A 31 -4.929 4.778 -0.270 1.00 0.00 C ATOM 403 C TYR A 31 -5.940 3.717 0.183 1.00 0.00 C ATOM 404 O TYR A 31 -6.562 3.054 -0.628 1.00 0.00 O ATOM 405 CB TYR A 31 -5.650 5.964 -0.920 1.00 0.00 C ATOM 406 CG TYR A 31 -6.662 6.526 0.055 1.00 0.00 C ATOM 407 CD1 TYR A 31 -6.228 7.218 1.195 1.00 0.00 C ATOM 408 CD2 TYR A 31 -8.031 6.344 -0.173 1.00 0.00 C ATOM 409 CE1 TYR A 31 -7.163 7.727 2.103 1.00 0.00 C ATOM 410 CE2 TYR A 31 -8.966 6.855 0.736 1.00 0.00 C ATOM 411 CZ TYR A 31 -8.532 7.545 1.873 1.00 0.00 C ATOM 412 OH TYR A 31 -9.454 8.045 2.771 1.00 0.00 O ATOM 0 H TYR A 31 -4.127 4.632 -2.251 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.369 5.090 0.612 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.930 6.733 -1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.148 5.645 -1.836 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.172 7.358 1.372 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.366 5.810 -1.050 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.829 8.260 2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.022 6.716 0.559 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.360 7.833 2.462 1.00 0.00 H new ATOM 422 N ALA A 32 -6.107 3.557 1.472 1.00 0.00 N ATOM 423 CA ALA A 32 -7.078 2.543 1.987 1.00 0.00 C ATOM 424 C ALA A 32 -8.235 3.237 2.712 1.00 0.00 C ATOM 425 O ALA A 32 -8.185 4.423 2.985 1.00 0.00 O ATOM 426 CB ALA A 32 -6.272 1.682 2.961 1.00 0.00 C ATOM 0 H ALA A 32 -5.612 4.085 2.191 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.518 1.949 1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.916 0.911 3.384 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.443 1.212 2.431 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.882 2.308 3.763 1.00 0.00 H new