USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 92:sc= 0.129 USER MOD Single : A 17 CYS SG : rot 44:sc= 1.08 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.919 K(o=-0.92,f=-3.2!) USER MOD Single : A 23 SER OG : rot -173:sc= 1.5 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 20 N GLY A 3 -2.267 6.996 3.896 1.00 0.00 N ATOM 21 CA GLY A 3 -2.625 5.733 4.610 1.00 0.00 C ATOM 22 C GLY A 3 -1.396 4.823 4.713 1.00 0.00 C ATOM 23 O GLY A 3 -0.514 4.859 3.876 1.00 0.00 O ATOM 0 HA2 GLY A 3 -3.002 5.963 5.607 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.425 5.219 4.078 1.00 0.00 H new ATOM 27 N GLY A 4 -1.337 4.002 5.734 1.00 0.00 N ATOM 28 CA GLY A 4 -0.171 3.082 5.899 1.00 0.00 C ATOM 29 C GLY A 4 -0.603 1.831 6.672 1.00 0.00 C ATOM 30 O GLY A 4 -1.479 1.887 7.514 1.00 0.00 O ATOM 0 H GLY A 4 -2.049 3.930 6.461 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.222 2.800 4.922 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.633 3.590 6.432 1.00 0.00 H new ATOM 34 N LEU A 5 0.015 0.703 6.390 1.00 0.00 N ATOM 35 CA LEU A 5 -0.336 -0.573 7.099 1.00 0.00 C ATOM 36 C LEU A 5 -1.793 -0.971 6.809 1.00 0.00 C ATOM 37 O LEU A 5 -2.713 -0.534 7.478 1.00 0.00 O ATOM 38 CB LEU A 5 -0.130 -0.283 8.596 1.00 0.00 C ATOM 39 CG LEU A 5 0.872 -1.281 9.190 1.00 0.00 C ATOM 40 CD1 LEU A 5 0.350 -2.709 9.010 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.222 -1.139 8.482 1.00 0.00 C ATOM 0 H LEU A 5 0.754 0.613 5.693 1.00 0.00 H new ATOM 0 HA LEU A 5 0.283 -1.406 6.766 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.235 0.735 8.731 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.082 -0.353 9.123 1.00 0.00 H new ATOM 0 HG LEU A 5 0.996 -1.073 10.253 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.065 -3.414 9.434 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.608 -2.813 9.520 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.220 -2.918 7.948 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.932 -1.849 8.906 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.098 -1.341 7.418 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.599 -0.125 8.617 1.00 0.00 H new ATOM 53 N MET A 6 -2.001 -1.794 5.805 1.00 0.00 N ATOM 54 CA MET A 6 -3.387 -2.233 5.434 1.00 0.00 C ATOM 55 C MET A 6 -4.268 -1.011 5.143 1.00 0.00 C ATOM 56 O MET A 6 -5.420 -0.952 5.532 1.00 0.00 O ATOM 57 CB MET A 6 -3.913 -3.024 6.640 1.00 0.00 C ATOM 58 CG MET A 6 -4.012 -4.504 6.272 1.00 0.00 C ATOM 59 SD MET A 6 -3.487 -5.514 7.679 1.00 0.00 S ATOM 60 CE MET A 6 -3.547 -7.117 6.841 1.00 0.00 C ATOM 0 H MET A 6 -1.261 -2.184 5.221 1.00 0.00 H new ATOM 0 HA MET A 6 -3.394 -2.846 4.533 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.247 -2.894 7.493 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.891 -2.646 6.939 1.00 0.00 H new ATOM 0 HG2 MET A 6 -5.036 -4.753 5.995 1.00 0.00 H new ATOM 0 HG3 MET A 6 -3.386 -4.716 5.405 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.254 -7.903 7.537 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.561 -7.305 6.487 1.00 0.00 H new ATOM 0 HE3 MET A 6 -2.862 -7.110 5.993 1.00 0.00 H new ATOM 70 N ALA A 7 -3.726 -0.037 4.455 1.00 0.00 N ATOM 71 CA ALA A 7 -4.518 1.190 4.125 1.00 0.00 C ATOM 72 C ALA A 7 -5.291 0.981 2.818 1.00 0.00 C ATOM 73 O ALA A 7 -4.707 0.851 1.762 1.00 0.00 O ATOM 74 CB ALA A 7 -3.482 2.304 3.966 1.00 0.00 C ATOM 0 H ALA A 7 -2.767 -0.038 4.107 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.252 1.428 4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.987 3.239 3.722 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.929 2.422 4.898 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.790 2.046 3.164 1.00 0.00 H new ATOM 80 N GLY A 8 -6.600 0.946 2.888 1.00 0.00 N ATOM 81 CA GLY A 8 -7.423 0.739 1.657 1.00 0.00 C ATOM 82 C GLY A 8 -7.018 1.746 0.574 1.00 0.00 C ATOM 83 O GLY A 8 -7.263 2.932 0.694 1.00 0.00 O ATOM 0 H GLY A 8 -7.135 1.053 3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.288 -0.278 1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.481 0.854 1.894 1.00 0.00 H new ATOM 87 N CYS A 9 -6.405 1.276 -0.484 1.00 0.00 N ATOM 88 CA CYS A 9 -5.981 2.189 -1.588 1.00 0.00 C ATOM 89 C CYS A 9 -7.047 2.201 -2.685 1.00 0.00 C ATOM 90 O CYS A 9 -7.523 3.246 -3.090 1.00 0.00 O ATOM 91 CB CYS A 9 -4.671 1.597 -2.119 1.00 0.00 C ATOM 92 SG CYS A 9 -3.327 1.958 -0.964 1.00 0.00 S ATOM 0 H CYS A 9 -6.179 0.292 -0.630 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.850 3.217 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.773 0.519 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.443 2.015 -3.100 1.00 0.00 H new ATOM 97 N ASP A 10 -7.422 1.039 -3.161 1.00 0.00 N ATOM 98 CA ASP A 10 -8.462 0.937 -4.235 1.00 0.00 C ATOM 99 C ASP A 10 -8.010 1.691 -5.494 1.00 0.00 C ATOM 100 O ASP A 10 -8.706 2.550 -6.002 1.00 0.00 O ATOM 101 CB ASP A 10 -9.729 1.564 -3.639 1.00 0.00 C ATOM 102 CG ASP A 10 -10.898 0.589 -3.788 1.00 0.00 C ATOM 103 OD1 ASP A 10 -11.037 -0.273 -2.936 1.00 0.00 O ATOM 104 OD2 ASP A 10 -11.634 0.720 -4.754 1.00 0.00 O ATOM 0 H ASP A 10 -7.047 0.144 -2.847 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.635 -0.095 -4.539 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.570 1.800 -2.587 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.957 2.502 -4.146 1.00 0.00 H new ATOM 109 N GLY A 11 -6.846 1.369 -5.997 1.00 0.00 N ATOM 110 CA GLY A 11 -6.337 2.055 -7.217 1.00 0.00 C ATOM 111 C GLY A 11 -4.844 1.767 -7.376 1.00 0.00 C ATOM 112 O GLY A 11 -4.064 1.977 -6.466 1.00 0.00 O ATOM 0 H GLY A 11 -6.225 0.657 -5.612 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.881 1.709 -8.096 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.505 3.129 -7.141 1.00 0.00 H new ATOM 116 N LYS A 12 -4.443 1.293 -8.529 1.00 0.00 N ATOM 117 CA LYS A 12 -2.992 0.990 -8.760 1.00 0.00 C ATOM 118 C LYS A 12 -2.147 2.277 -8.709 1.00 0.00 C ATOM 119 O LYS A 12 -0.937 2.222 -8.583 1.00 0.00 O ATOM 120 CB LYS A 12 -2.924 0.358 -10.157 1.00 0.00 C ATOM 121 CG LYS A 12 -3.502 1.322 -11.201 1.00 0.00 C ATOM 122 CD LYS A 12 -4.668 0.650 -11.930 1.00 0.00 C ATOM 123 CE LYS A 12 -5.614 1.720 -12.484 1.00 0.00 C ATOM 124 NZ LYS A 12 -6.540 2.045 -11.360 1.00 0.00 N ATOM 0 H LYS A 12 -5.056 1.102 -9.322 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.595 0.326 -7.992 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.890 0.117 -10.406 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.481 -0.579 -10.168 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.842 2.237 -10.717 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.729 1.607 -11.915 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.292 0.027 -12.742 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.206 -0.007 -11.247 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.063 2.603 -12.808 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.162 1.350 -13.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.217 2.772 -11.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.057 1.188 -11.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.992 2.402 -10.551 1.00 0.00 H new ATOM 138 N SER A 13 -2.771 3.430 -8.800 1.00 0.00 N ATOM 139 CA SER A 13 -2.003 4.712 -8.749 1.00 0.00 C ATOM 140 C SER A 13 -2.262 5.435 -7.417 1.00 0.00 C ATOM 141 O SER A 13 -2.222 6.649 -7.343 1.00 0.00 O ATOM 142 CB SER A 13 -2.521 5.538 -9.931 1.00 0.00 C ATOM 143 OG SER A 13 -1.649 5.365 -11.041 1.00 0.00 O ATOM 0 H SER A 13 -3.780 3.536 -8.907 1.00 0.00 H new ATOM 0 HA SER A 13 -0.927 4.552 -8.813 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.531 5.224 -10.194 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.576 6.592 -9.657 1.00 0.00 H new ATOM 0 HG SER A 13 -1.978 5.890 -11.800 1.00 0.00 H new ATOM 149 N THR A 14 -2.521 4.693 -6.366 1.00 0.00 N ATOM 150 CA THR A 14 -2.777 5.330 -5.038 1.00 0.00 C ATOM 151 C THR A 14 -1.460 5.475 -4.262 1.00 0.00 C ATOM 152 O THR A 14 -0.596 4.619 -4.320 1.00 0.00 O ATOM 153 CB THR A 14 -3.739 4.376 -4.313 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.004 4.399 -4.963 1.00 0.00 O ATOM 155 CG2 THR A 14 -3.906 4.820 -2.859 1.00 0.00 C ATOM 0 H THR A 14 -2.566 3.674 -6.372 1.00 0.00 H new ATOM 0 HA THR A 14 -3.200 6.330 -5.131 1.00 0.00 H new ATOM 0 HB THR A 14 -3.333 3.365 -4.337 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.038 3.689 -5.637 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.589 4.142 -2.348 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.937 4.804 -2.360 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.311 5.831 -2.832 1.00 0.00 H new ATOM 163 N PHE A 15 -1.306 6.554 -3.532 1.00 0.00 N ATOM 164 CA PHE A 15 -0.051 6.763 -2.744 1.00 0.00 C ATOM 165 C PHE A 15 -0.307 6.478 -1.257 1.00 0.00 C ATOM 166 O PHE A 15 -1.426 6.234 -0.848 1.00 0.00 O ATOM 167 CB PHE A 15 0.317 8.236 -2.957 1.00 0.00 C ATOM 168 CG PHE A 15 1.365 8.350 -4.043 1.00 0.00 C ATOM 169 CD1 PHE A 15 1.146 7.763 -5.297 1.00 0.00 C ATOM 170 CD2 PHE A 15 2.555 9.047 -3.796 1.00 0.00 C ATOM 171 CE1 PHE A 15 2.117 7.872 -6.299 1.00 0.00 C ATOM 172 CE2 PHE A 15 3.524 9.157 -4.800 1.00 0.00 C ATOM 173 CZ PHE A 15 3.305 8.569 -6.052 1.00 0.00 C ATOM 0 H PHE A 15 -1.997 7.300 -3.448 1.00 0.00 H new ATOM 0 HA PHE A 15 0.751 6.097 -3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.570 8.806 -3.234 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.694 8.664 -2.028 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.228 7.227 -5.490 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.725 9.500 -2.830 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.949 7.418 -7.264 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.441 9.695 -4.609 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.053 8.653 -6.827 1.00 0.00 H new ATOM 183 N CYS A 16 0.725 6.499 -0.450 1.00 0.00 N ATOM 184 CA CYS A 16 0.548 6.222 1.010 1.00 0.00 C ATOM 185 C CYS A 16 1.299 7.263 1.852 1.00 0.00 C ATOM 186 O CYS A 16 1.687 8.306 1.359 1.00 0.00 O ATOM 187 CB CYS A 16 1.139 4.825 1.215 1.00 0.00 C ATOM 188 SG CYS A 16 0.114 3.607 0.353 1.00 0.00 S ATOM 0 H CYS A 16 1.683 6.696 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.496 6.274 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.160 4.791 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.186 4.590 2.278 1.00 0.00 H new ATOM 193 N CYS A 17 1.501 6.992 3.122 1.00 0.00 N ATOM 194 CA CYS A 17 2.220 7.970 3.998 1.00 0.00 C ATOM 195 C CYS A 17 3.729 7.945 3.706 1.00 0.00 C ATOM 196 O CYS A 17 4.219 8.711 2.898 1.00 0.00 O ATOM 197 CB CYS A 17 1.933 7.518 5.436 1.00 0.00 C ATOM 198 SG CYS A 17 0.184 7.776 5.824 1.00 0.00 S ATOM 0 H CYS A 17 1.199 6.136 3.588 1.00 0.00 H new ATOM 0 HA CYS A 17 1.886 8.993 3.826 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.189 6.465 5.554 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.556 8.078 6.134 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.546 7.374 4.826 1.00 0.00 H new ATOM 203 N SER A 18 4.466 7.076 4.357 1.00 0.00 N ATOM 204 CA SER A 18 5.940 7.005 4.119 1.00 0.00 C ATOM 205 C SER A 18 6.443 5.573 4.328 1.00 0.00 C ATOM 206 O SER A 18 6.338 5.019 5.407 1.00 0.00 O ATOM 207 CB SER A 18 6.556 7.946 5.157 1.00 0.00 C ATOM 208 OG SER A 18 7.834 8.371 4.704 1.00 0.00 O ATOM 0 H SER A 18 4.108 6.412 5.044 1.00 0.00 H new ATOM 0 HA SER A 18 6.207 7.290 3.101 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.908 8.808 5.314 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.648 7.438 6.117 1.00 0.00 H new ATOM 0 HG SER A 18 8.231 8.975 5.365 1.00 0.00 H new ATOM 214 N GLY A 19 6.990 4.973 3.301 1.00 0.00 N ATOM 215 CA GLY A 19 7.505 3.576 3.428 1.00 0.00 C ATOM 216 C GLY A 19 6.359 2.571 3.253 1.00 0.00 C ATOM 217 O GLY A 19 6.419 1.466 3.757 1.00 0.00 O ATOM 0 H GLY A 19 7.102 5.392 2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.275 3.395 2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.972 3.440 4.403 1.00 0.00 H new ATOM 221 N TYR A 20 5.320 2.942 2.539 1.00 0.00 N ATOM 222 CA TYR A 20 4.173 2.002 2.327 1.00 0.00 C ATOM 223 C TYR A 20 3.774 1.991 0.848 1.00 0.00 C ATOM 224 O TYR A 20 3.924 2.977 0.150 1.00 0.00 O ATOM 225 CB TYR A 20 3.025 2.547 3.183 1.00 0.00 C ATOM 226 CG TYR A 20 3.418 2.546 4.640 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.715 1.340 5.288 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.485 3.753 5.344 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.080 1.344 6.639 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.850 3.757 6.695 1.00 0.00 C ATOM 231 CZ TYR A 20 4.148 2.551 7.342 1.00 0.00 C ATOM 232 OH TYR A 20 4.508 2.555 8.675 1.00 0.00 O ATOM 0 H TYR A 20 5.218 3.855 2.095 1.00 0.00 H new ATOM 0 HA TYR A 20 4.429 0.980 2.605 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.774 3.560 2.867 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.133 1.938 3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.662 0.408 4.745 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.255 4.682 4.845 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.309 0.415 7.139 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.902 4.689 7.238 1.00 0.00 H new ATOM 0 HH TYR A 20 4.507 3.475 9.011 1.00 0.00 H new ATOM 242 N ASN A 21 3.264 0.886 0.368 1.00 0.00 N ATOM 243 CA ASN A 21 2.852 0.807 -1.065 1.00 0.00 C ATOM 244 C ASN A 21 1.527 0.046 -1.203 1.00 0.00 C ATOM 245 O ASN A 21 1.295 -0.942 -0.531 1.00 0.00 O ATOM 246 CB ASN A 21 3.994 0.059 -1.767 1.00 0.00 C ATOM 247 CG ASN A 21 3.936 -1.435 -1.425 1.00 0.00 C ATOM 248 OD1 ASN A 21 4.339 -1.841 -0.353 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.444 -2.270 -2.298 1.00 0.00 N ATOM 0 H ASN A 21 3.115 0.034 0.908 1.00 0.00 H new ATOM 0 HA ASN A 21 2.687 1.792 -1.502 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.919 0.196 -2.846 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.954 0.473 -1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.397 -3.266 -2.081 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.106 -1.927 -3.197 1.00 0.00 H new ATOM 256 N CYS A 22 0.659 0.500 -2.073 1.00 0.00 N ATOM 257 CA CYS A 22 -0.651 -0.194 -2.262 1.00 0.00 C ATOM 258 C CYS A 22 -0.442 -1.509 -3.021 1.00 0.00 C ATOM 259 O CYS A 22 0.382 -1.597 -3.912 1.00 0.00 O ATOM 260 CB CYS A 22 -1.509 0.775 -3.080 1.00 0.00 C ATOM 261 SG CYS A 22 -1.733 2.315 -2.154 1.00 0.00 S ATOM 0 H CYS A 22 0.802 1.322 -2.660 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.126 -0.445 -1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.031 0.981 -4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.478 0.325 -3.297 1.00 0.00 H new ATOM 266 N SER A 23 -1.179 -2.531 -2.665 1.00 0.00 N ATOM 267 CA SER A 23 -1.023 -3.847 -3.355 1.00 0.00 C ATOM 268 C SER A 23 -2.179 -4.075 -4.338 1.00 0.00 C ATOM 269 O SER A 23 -3.303 -3.699 -4.069 1.00 0.00 O ATOM 270 CB SER A 23 -1.051 -4.888 -2.235 1.00 0.00 C ATOM 271 OG SER A 23 0.282 -5.169 -1.828 1.00 0.00 O ATOM 0 H SER A 23 -1.882 -2.511 -1.926 1.00 0.00 H new ATOM 0 HA SER A 23 -0.103 -3.901 -3.937 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.632 -4.516 -1.391 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.539 -5.799 -2.581 1.00 0.00 H new ATOM 0 HG SER A 23 0.279 -5.909 -1.186 1.00 0.00 H new ATOM 277 N PRO A 24 -1.857 -4.687 -5.453 1.00 0.00 N ATOM 278 CA PRO A 24 -2.878 -4.969 -6.494 1.00 0.00 C ATOM 279 C PRO A 24 -3.780 -6.143 -6.083 1.00 0.00 C ATOM 280 O PRO A 24 -4.949 -6.178 -6.417 1.00 0.00 O ATOM 281 CB PRO A 24 -2.046 -5.329 -7.723 1.00 0.00 C ATOM 282 CG PRO A 24 -0.738 -5.819 -7.185 1.00 0.00 C ATOM 283 CD PRO A 24 -0.523 -5.161 -5.846 1.00 0.00 C ATOM 0 HA PRO A 24 -3.549 -4.127 -6.664 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.538 -6.097 -8.320 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.906 -4.463 -8.370 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.748 -6.904 -7.082 1.00 0.00 H new ATOM 0 HG3 PRO A 24 0.074 -5.572 -7.868 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.121 -5.865 -5.117 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.186 -4.337 -5.918 1.00 0.00 H new ATOM 291 N THR A 25 -3.244 -7.102 -5.369 1.00 0.00 N ATOM 292 CA THR A 25 -4.066 -8.278 -4.940 1.00 0.00 C ATOM 293 C THR A 25 -4.836 -7.963 -3.652 1.00 0.00 C ATOM 294 O THR A 25 -5.978 -8.352 -3.494 1.00 0.00 O ATOM 295 CB THR A 25 -3.058 -9.409 -4.699 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.337 -9.658 -5.897 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.798 -10.682 -4.277 1.00 0.00 C ATOM 0 H THR A 25 -2.271 -7.122 -5.064 1.00 0.00 H new ATOM 0 HA THR A 25 -4.810 -8.546 -5.691 1.00 0.00 H new ATOM 0 HB THR A 25 -2.368 -9.115 -3.908 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.691 -10.379 -5.746 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.078 -11.482 -4.107 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.353 -10.492 -3.358 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.490 -10.978 -5.065 1.00 0.00 H new ATOM 305 N TRP A 26 -4.216 -7.271 -2.732 1.00 0.00 N ATOM 306 CA TRP A 26 -4.904 -6.938 -1.443 1.00 0.00 C ATOM 307 C TRP A 26 -5.680 -5.619 -1.562 1.00 0.00 C ATOM 308 O TRP A 26 -6.602 -5.368 -0.807 1.00 0.00 O ATOM 309 CB TRP A 26 -3.789 -6.796 -0.402 1.00 0.00 C ATOM 310 CG TRP A 26 -2.875 -7.983 -0.437 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.230 -9.238 -0.802 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.461 -8.042 -0.096 1.00 0.00 C ATOM 313 NE1 TRP A 26 -2.122 -10.060 -0.710 1.00 0.00 N ATOM 314 CE2 TRP A 26 -1.007 -9.369 -0.278 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.537 -7.079 0.348 1.00 0.00 C ATOM 316 CZ2 TRP A 26 0.317 -9.729 -0.029 1.00 0.00 C ATOM 317 CZ3 TRP A 26 0.796 -7.438 0.601 1.00 0.00 C ATOM 318 CH2 TRP A 26 1.223 -8.760 0.414 1.00 0.00 C ATOM 0 H TRP A 26 -3.262 -6.920 -2.815 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.624 -7.709 -1.170 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.219 -5.887 -0.594 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.224 -6.695 0.592 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.217 -9.546 -1.114 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.127 -11.055 -0.934 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.855 -6.057 0.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.640 -10.749 -0.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.497 -6.691 0.942 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.250 -9.030 0.612 1.00 0.00 H new ATOM 329 N LYS A 27 -5.303 -4.774 -2.499 1.00 0.00 N ATOM 330 CA LYS A 27 -5.992 -3.455 -2.693 1.00 0.00 C ATOM 331 C LYS A 27 -5.671 -2.466 -1.557 1.00 0.00 C ATOM 332 O LYS A 27 -6.166 -1.355 -1.555 1.00 0.00 O ATOM 333 CB LYS A 27 -7.495 -3.761 -2.735 1.00 0.00 C ATOM 334 CG LYS A 27 -8.198 -2.756 -3.654 1.00 0.00 C ATOM 335 CD LYS A 27 -8.271 -3.321 -5.075 1.00 0.00 C ATOM 336 CE LYS A 27 -9.738 -3.503 -5.483 1.00 0.00 C ATOM 337 NZ LYS A 27 -10.053 -4.929 -5.179 1.00 0.00 N ATOM 0 H LYS A 27 -4.534 -4.947 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.651 -2.978 -3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.660 -4.776 -3.096 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.916 -3.707 -1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.202 -2.549 -3.282 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.657 -1.810 -3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.771 -2.648 -5.771 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.748 -4.276 -5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.388 -2.828 -4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.883 -3.284 -6.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.042 -5.128 -5.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.424 -5.548 -5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.914 -5.107 -4.164 1.00 0.00 H new ATOM 351 N TRP A 28 -4.839 -2.835 -0.603 1.00 0.00 N ATOM 352 CA TRP A 28 -4.501 -1.873 0.492 1.00 0.00 C ATOM 353 C TRP A 28 -2.991 -1.604 0.524 1.00 0.00 C ATOM 354 O TRP A 28 -2.221 -2.254 -0.158 1.00 0.00 O ATOM 355 CB TRP A 28 -5.000 -2.504 1.807 1.00 0.00 C ATOM 356 CG TRP A 28 -4.307 -3.800 2.117 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.967 -3.988 2.184 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.911 -5.086 2.437 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.717 -5.310 2.508 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.882 -6.025 2.676 1.00 0.00 C ATOM 361 CE3 TRP A 28 -6.242 -5.524 2.535 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -4.163 -7.351 3.002 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -6.531 -6.858 2.864 1.00 0.00 C ATOM 364 CH2 TRP A 28 -5.492 -7.770 3.096 1.00 0.00 C ATOM 0 H TRP A 28 -4.388 -3.748 -0.539 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.980 -0.907 0.335 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.840 -1.804 2.627 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.074 -2.676 1.740 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.217 -3.230 2.013 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.783 -5.707 2.610 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -7.049 -4.829 2.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.359 -8.049 3.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.558 -7.183 2.939 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.719 -8.796 3.347 1.00 0.00 H new ATOM 375 N CYS A 29 -2.570 -0.639 1.300 1.00 0.00 N ATOM 376 CA CYS A 29 -1.116 -0.302 1.366 1.00 0.00 C ATOM 377 C CYS A 29 -0.408 -1.126 2.443 1.00 0.00 C ATOM 378 O CYS A 29 -0.950 -1.387 3.496 1.00 0.00 O ATOM 379 CB CYS A 29 -1.068 1.184 1.725 1.00 0.00 C ATOM 380 SG CYS A 29 0.546 1.861 1.267 1.00 0.00 S ATOM 0 H CYS A 29 -3.172 -0.068 1.893 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.612 -0.520 0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.861 1.721 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.241 1.317 2.793 1.00 0.00 H new ATOM 385 N VAL A 30 0.810 -1.523 2.176 1.00 0.00 N ATOM 386 CA VAL A 30 1.596 -2.323 3.168 1.00 0.00 C ATOM 387 C VAL A 30 3.035 -1.802 3.223 1.00 0.00 C ATOM 388 O VAL A 30 3.397 -0.897 2.498 1.00 0.00 O ATOM 389 CB VAL A 30 1.570 -3.769 2.650 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.151 -4.325 2.747 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.033 -3.813 1.188 1.00 0.00 C ATOM 0 H VAL A 30 1.300 -1.325 1.304 1.00 0.00 H new ATOM 0 HA VAL A 30 1.181 -2.253 4.173 1.00 0.00 H new ATOM 0 HB VAL A 30 2.243 -4.373 3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.136 -5.351 2.379 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.176 -4.308 3.787 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.521 -3.714 2.145 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.011 -4.842 0.830 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.368 -3.202 0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.049 -3.426 1.116 1.00 0.00 H new ATOM 401 N TYR A 31 3.860 -2.367 4.068 1.00 0.00 N ATOM 402 CA TYR A 31 5.276 -1.897 4.153 1.00 0.00 C ATOM 403 C TYR A 31 5.977 -2.108 2.805 1.00 0.00 C ATOM 404 O TYR A 31 6.090 -3.219 2.321 1.00 0.00 O ATOM 405 CB TYR A 31 5.928 -2.752 5.245 1.00 0.00 C ATOM 406 CG TYR A 31 7.243 -2.132 5.658 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.305 -0.773 5.995 1.00 0.00 C ATOM 408 CD2 TYR A 31 8.403 -2.916 5.702 1.00 0.00 C ATOM 409 CE1 TYR A 31 8.524 -0.200 6.373 1.00 0.00 C ATOM 410 CE2 TYR A 31 9.622 -2.341 6.082 1.00 0.00 C ATOM 411 CZ TYR A 31 9.683 -0.984 6.417 1.00 0.00 C ATOM 412 OH TYR A 31 10.885 -0.418 6.789 1.00 0.00 O ATOM 0 H TYR A 31 3.616 -3.130 4.700 1.00 0.00 H new ATOM 0 HA TYR A 31 5.344 -0.835 4.388 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.264 -2.828 6.106 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.092 -3.765 4.878 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.411 -0.168 5.963 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.357 -3.963 5.443 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.571 0.848 6.631 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.516 -2.946 6.117 1.00 0.00 H new ATOM 0 HH TYR A 31 11.588 -1.100 6.768 1.00 0.00 H new ATOM 422 N ALA A 32 6.437 -1.043 2.194 1.00 0.00 N ATOM 423 CA ALA A 32 7.122 -1.169 0.870 1.00 0.00 C ATOM 424 C ALA A 32 8.498 -1.825 1.032 1.00 0.00 C ATOM 425 O ALA A 32 9.178 -1.630 2.022 1.00 0.00 O ATOM 426 CB ALA A 32 7.270 0.266 0.353 1.00 0.00 C ATOM 0 H ALA A 32 6.367 -0.092 2.555 1.00 0.00 H new ATOM 0 HA ALA A 32 6.556 -1.795 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.766 0.254 -0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.284 0.720 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.866 0.847 1.057 1.00 0.00 H new