USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 146:sc= -0.187 (180deg=-1) USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= 1.01 (180deg=0.852) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 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= -0.0634 X(o=-0.063,f=-0.063) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0204 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 1 N GLY A 1 12.016 5.824 3.963 1.00 0.00 N ATOM 2 CA GLY A 1 11.322 4.511 3.814 1.00 0.00 C ATOM 3 C GLY A 1 9.846 4.661 4.189 1.00 0.00 C ATOM 4 O GLY A 1 9.361 4.009 5.096 1.00 0.00 O ATOM 0 H1 GLY A 1 13.018 5.718 3.707 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.571 6.525 3.336 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.943 6.146 4.949 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.412 4.156 2.787 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.795 3.764 4.452 1.00 0.00 H new ATOM 10 N CYS A 2 9.128 5.514 3.499 1.00 0.00 N ATOM 11 CA CYS A 2 7.680 5.708 3.811 1.00 0.00 C ATOM 12 C CYS A 2 6.824 5.368 2.585 1.00 0.00 C ATOM 13 O CYS A 2 6.920 6.007 1.552 1.00 0.00 O ATOM 14 CB CYS A 2 7.540 7.188 4.181 1.00 0.00 C ATOM 15 SG CYS A 2 7.024 7.326 5.911 1.00 0.00 S ATOM 0 H CYS A 2 9.484 6.084 2.732 1.00 0.00 H new ATOM 0 HA CYS A 2 7.343 5.060 4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.488 7.704 4.030 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.809 7.669 3.532 1.00 0.00 H new ATOM 20 N GLY A 3 5.994 4.361 2.695 1.00 0.00 N ATOM 21 CA GLY A 3 5.130 3.960 1.546 1.00 0.00 C ATOM 22 C GLY A 3 3.896 4.863 1.481 1.00 0.00 C ATOM 23 O GLY A 3 3.072 4.868 2.376 1.00 0.00 O ATOM 0 H GLY A 3 5.878 3.797 3.537 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.692 4.031 0.615 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.824 2.919 1.655 1.00 0.00 H new ATOM 27 N GLY A 4 3.763 5.622 0.425 1.00 0.00 N ATOM 28 CA GLY A 4 2.583 6.527 0.288 1.00 0.00 C ATOM 29 C GLY A 4 1.561 5.889 -0.655 1.00 0.00 C ATOM 30 O GLY A 4 0.833 4.992 -0.275 1.00 0.00 O ATOM 0 H GLY A 4 4.423 5.654 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.132 6.705 1.264 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.897 7.496 -0.100 1.00 0.00 H new ATOM 34 N LEU A 5 1.504 6.344 -1.882 1.00 0.00 N ATOM 35 CA LEU A 5 0.529 5.764 -2.858 1.00 0.00 C ATOM 36 C LEU A 5 1.232 4.830 -3.857 1.00 0.00 C ATOM 37 O LEU A 5 0.588 4.188 -4.665 1.00 0.00 O ATOM 38 CB LEU A 5 -0.078 6.966 -3.581 1.00 0.00 C ATOM 39 CG LEU A 5 -1.543 7.114 -3.168 1.00 0.00 C ATOM 40 CD1 LEU A 5 -2.064 8.482 -3.610 1.00 0.00 C ATOM 41 CD2 LEU A 5 -2.375 6.010 -3.832 1.00 0.00 C ATOM 0 H LEU A 5 2.091 7.093 -2.251 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.228 5.161 -2.357 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.475 7.872 -3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.004 6.832 -4.660 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.625 7.029 -2.084 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.108 8.586 -3.315 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.473 9.266 -3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.982 8.570 -4.693 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.419 6.115 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.293 6.094 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.005 5.035 -3.515 1.00 0.00 H new ATOM 53 N MET A 6 2.541 4.739 -3.807 1.00 0.00 N ATOM 54 CA MET A 6 3.270 3.835 -4.749 1.00 0.00 C ATOM 55 C MET A 6 4.460 3.182 -4.035 1.00 0.00 C ATOM 56 O MET A 6 5.565 3.150 -4.545 1.00 0.00 O ATOM 57 CB MET A 6 3.739 4.742 -5.890 1.00 0.00 C ATOM 58 CG MET A 6 3.626 3.989 -7.218 1.00 0.00 C ATOM 59 SD MET A 6 1.888 3.902 -7.719 1.00 0.00 S ATOM 60 CE MET A 6 1.698 5.640 -8.190 1.00 0.00 C ATOM 0 H MET A 6 3.134 5.252 -3.154 1.00 0.00 H new ATOM 0 HA MET A 6 2.644 3.023 -5.118 1.00 0.00 H new ATOM 0 HB2 MET A 6 3.134 5.648 -5.921 1.00 0.00 H new ATOM 0 HB3 MET A 6 4.770 5.052 -5.722 1.00 0.00 H new ATOM 0 HG2 MET A 6 4.212 4.495 -7.986 1.00 0.00 H new ATOM 0 HG3 MET A 6 4.036 2.984 -7.114 1.00 0.00 H new ATOM 0 HE1 MET A 6 1.008 5.716 -9.030 1.00 0.00 H new ATOM 0 HE2 MET A 6 1.304 6.205 -7.345 1.00 0.00 H new ATOM 0 HE3 MET A 6 2.667 6.047 -8.478 1.00 0.00 H new ATOM 70 N ALA A 7 4.233 2.656 -2.858 1.00 0.00 N ATOM 71 CA ALA A 7 5.337 1.992 -2.095 1.00 0.00 C ATOM 72 C ALA A 7 5.635 0.608 -2.686 1.00 0.00 C ATOM 73 O ALA A 7 5.351 0.341 -3.837 1.00 0.00 O ATOM 74 CB ALA A 7 4.814 1.877 -0.662 1.00 0.00 C ATOM 0 H ALA A 7 3.327 2.657 -2.390 1.00 0.00 H new ATOM 0 HA ALA A 7 6.270 2.555 -2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.568 1.399 -0.037 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.598 2.872 -0.273 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.903 1.278 -0.654 1.00 0.00 H new ATOM 80 N GLY A 8 6.225 -0.261 -1.912 1.00 0.00 N ATOM 81 CA GLY A 8 6.556 -1.623 -2.427 1.00 0.00 C ATOM 82 C GLY A 8 5.820 -2.690 -1.611 1.00 0.00 C ATOM 83 O GLY A 8 6.044 -2.838 -0.424 1.00 0.00 O ATOM 0 H GLY A 8 6.493 -0.088 -0.943 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.276 -1.701 -3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.632 -1.790 -2.371 1.00 0.00 H new ATOM 87 N CYS A 9 4.958 -3.446 -2.248 1.00 0.00 N ATOM 88 CA CYS A 9 4.214 -4.524 -1.523 1.00 0.00 C ATOM 89 C CYS A 9 4.800 -5.900 -1.873 1.00 0.00 C ATOM 90 O CYS A 9 4.132 -6.913 -1.769 1.00 0.00 O ATOM 91 CB CYS A 9 2.769 -4.414 -2.015 1.00 0.00 C ATOM 92 SG CYS A 9 1.639 -4.807 -0.658 1.00 0.00 S ATOM 0 H CYS A 9 4.737 -3.363 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 9 4.283 -4.415 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.575 -3.407 -2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.604 -5.096 -2.849 1.00 0.00 H new ATOM 97 N ASP A 10 6.047 -5.943 -2.283 1.00 0.00 N ATOM 98 CA ASP A 10 6.683 -7.250 -2.638 1.00 0.00 C ATOM 99 C ASP A 10 6.903 -8.101 -1.381 1.00 0.00 C ATOM 100 O ASP A 10 6.898 -9.316 -1.439 1.00 0.00 O ATOM 101 CB ASP A 10 8.025 -6.884 -3.279 1.00 0.00 C ATOM 102 CG ASP A 10 8.736 -8.159 -3.740 1.00 0.00 C ATOM 103 OD1 ASP A 10 8.354 -8.686 -4.773 1.00 0.00 O ATOM 104 OD2 ASP A 10 9.646 -8.590 -3.050 1.00 0.00 O ATOM 0 H ASP A 10 6.651 -5.128 -2.387 1.00 0.00 H new ATOM 0 HA ASP A 10 6.057 -7.837 -3.310 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.865 -6.217 -4.126 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.647 -6.347 -2.563 1.00 0.00 H new ATOM 109 N GLY A 11 7.092 -7.468 -0.247 1.00 0.00 N ATOM 110 CA GLY A 11 7.307 -8.231 1.019 1.00 0.00 C ATOM 111 C GLY A 11 5.995 -8.887 1.476 1.00 0.00 C ATOM 112 O GLY A 11 6.005 -9.738 2.341 1.00 0.00 O ATOM 0 H GLY A 11 7.106 -6.453 -0.146 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.069 -8.995 0.866 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.677 -7.562 1.796 1.00 0.00 H new ATOM 116 N LYS A 12 4.871 -8.487 0.909 1.00 0.00 N ATOM 117 CA LYS A 12 3.543 -9.068 1.300 1.00 0.00 C ATOM 118 C LYS A 12 3.186 -8.710 2.758 1.00 0.00 C ATOM 119 O LYS A 12 2.232 -9.223 3.315 1.00 0.00 O ATOM 120 CB LYS A 12 3.680 -10.593 1.085 1.00 0.00 C ATOM 121 CG LYS A 12 3.725 -11.340 2.427 1.00 0.00 C ATOM 122 CD LYS A 12 4.426 -12.688 2.241 1.00 0.00 C ATOM 123 CE LYS A 12 5.228 -13.024 3.502 1.00 0.00 C ATOM 124 NZ LYS A 12 6.567 -12.396 3.297 1.00 0.00 N ATOM 0 H LYS A 12 4.822 -7.773 0.183 1.00 0.00 H new ATOM 0 HA LYS A 12 2.727 -8.664 0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.841 -10.956 0.491 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.587 -10.803 0.518 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.254 -10.743 3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.714 -11.493 2.803 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.691 -13.469 2.046 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.088 -12.650 1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.741 -12.630 4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.316 -14.102 3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.083 -12.377 4.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.107 -12.949 2.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.445 -11.424 2.947 1.00 0.00 H new ATOM 138 N SER A 13 3.938 -7.827 3.378 1.00 0.00 N ATOM 139 CA SER A 13 3.637 -7.443 4.791 1.00 0.00 C ATOM 140 C SER A 13 4.276 -6.087 5.133 1.00 0.00 C ATOM 141 O SER A 13 4.739 -5.871 6.238 1.00 0.00 O ATOM 142 CB SER A 13 4.244 -8.562 5.642 1.00 0.00 C ATOM 143 OG SER A 13 5.646 -8.633 5.404 1.00 0.00 O ATOM 0 H SER A 13 4.744 -7.359 2.965 1.00 0.00 H new ATOM 0 HA SER A 13 2.567 -7.331 4.967 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.053 -8.374 6.699 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.774 -9.515 5.398 1.00 0.00 H new ATOM 0 HG SER A 13 6.035 -9.348 5.950 1.00 0.00 H new ATOM 149 N THR A 14 4.298 -5.170 4.195 1.00 0.00 N ATOM 150 CA THR A 14 4.900 -3.827 4.469 1.00 0.00 C ATOM 151 C THR A 14 3.937 -2.978 5.318 1.00 0.00 C ATOM 152 O THR A 14 2.769 -3.298 5.449 1.00 0.00 O ATOM 153 CB THR A 14 5.132 -3.194 3.084 1.00 0.00 C ATOM 154 OG1 THR A 14 5.884 -1.998 3.231 1.00 0.00 O ATOM 155 CG2 THR A 14 3.792 -2.874 2.417 1.00 0.00 C ATOM 0 H THR A 14 3.926 -5.293 3.253 1.00 0.00 H new ATOM 0 HA THR A 14 5.831 -3.896 5.032 1.00 0.00 H new ATOM 0 HB THR A 14 5.679 -3.900 2.459 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.034 -1.595 2.350 1.00 0.00 H new ATOM 0 HG21 THR A 14 3.970 -2.427 1.439 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.217 -3.792 2.297 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.234 -2.175 3.039 1.00 0.00 H new ATOM 163 N PHE A 15 4.417 -1.904 5.898 1.00 0.00 N ATOM 164 CA PHE A 15 3.530 -1.037 6.741 1.00 0.00 C ATOM 165 C PHE A 15 3.350 0.354 6.109 1.00 0.00 C ATOM 166 O PHE A 15 2.790 1.246 6.721 1.00 0.00 O ATOM 167 CB PHE A 15 4.255 -0.925 8.089 1.00 0.00 C ATOM 168 CG PHE A 15 3.345 -0.277 9.116 1.00 0.00 C ATOM 169 CD1 PHE A 15 2.020 -0.711 9.259 1.00 0.00 C ATOM 170 CD2 PHE A 15 3.831 0.759 9.925 1.00 0.00 C ATOM 171 CE1 PHE A 15 1.184 -0.110 10.207 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.993 1.359 10.874 1.00 0.00 C ATOM 173 CZ PHE A 15 1.670 0.925 11.014 1.00 0.00 C ATOM 0 H PHE A 15 5.384 -1.589 5.825 1.00 0.00 H new ATOM 0 HA PHE A 15 2.530 -1.459 6.841 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.557 -1.915 8.432 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.165 -0.336 7.974 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.644 -1.510 8.637 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.852 1.095 9.817 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.163 -0.445 10.316 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.368 2.157 11.498 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.024 1.389 11.745 1.00 0.00 H new ATOM 183 N CYS A 16 3.817 0.549 4.892 1.00 0.00 N ATOM 184 CA CYS A 16 3.676 1.880 4.219 1.00 0.00 C ATOM 185 C CYS A 16 4.180 3.003 5.147 1.00 0.00 C ATOM 186 O CYS A 16 5.036 2.783 5.985 1.00 0.00 O ATOM 187 CB CYS A 16 2.175 2.029 3.925 1.00 0.00 C ATOM 188 SG CYS A 16 1.524 0.485 3.229 1.00 0.00 S ATOM 0 H CYS A 16 4.292 -0.163 4.337 1.00 0.00 H new ATOM 0 HA CYS A 16 4.266 1.947 3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.640 2.279 4.841 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.012 2.850 3.226 1.00 0.00 H new ATOM 193 N CYS A 17 3.666 4.201 5.004 1.00 0.00 N ATOM 194 CA CYS A 17 4.123 5.324 5.878 1.00 0.00 C ATOM 195 C CYS A 17 3.083 5.599 6.973 1.00 0.00 C ATOM 196 O CYS A 17 3.292 5.277 8.128 1.00 0.00 O ATOM 197 CB CYS A 17 4.271 6.526 4.938 1.00 0.00 C ATOM 198 SG CYS A 17 5.085 7.887 5.812 1.00 0.00 S ATOM 0 H CYS A 17 2.951 4.448 4.320 1.00 0.00 H new ATOM 0 HA CYS A 17 5.059 5.100 6.390 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.853 6.244 4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.291 6.844 4.582 1.00 0.00 H new ATOM 203 N SER A 18 1.967 6.183 6.616 1.00 0.00 N ATOM 204 CA SER A 18 0.904 6.477 7.626 1.00 0.00 C ATOM 205 C SER A 18 -0.444 6.680 6.927 1.00 0.00 C ATOM 206 O SER A 18 -0.629 7.620 6.176 1.00 0.00 O ATOM 207 CB SER A 18 1.351 7.765 8.320 1.00 0.00 C ATOM 208 OG SER A 18 0.768 7.826 9.616 1.00 0.00 O ATOM 0 H SER A 18 1.745 6.471 5.663 1.00 0.00 H new ATOM 0 HA SER A 18 0.775 5.661 8.337 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.438 7.793 8.396 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.050 8.632 7.732 1.00 0.00 H new ATOM 0 HG SER A 18 1.053 8.649 10.065 1.00 0.00 H new ATOM 214 N GLY A 19 -1.386 5.803 7.168 1.00 0.00 N ATOM 215 CA GLY A 19 -2.726 5.934 6.520 1.00 0.00 C ATOM 216 C GLY A 19 -2.657 5.419 5.079 1.00 0.00 C ATOM 217 O GLY A 19 -3.159 6.047 4.165 1.00 0.00 O ATOM 0 H GLY A 19 -1.284 4.999 7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.469 5.369 7.083 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.044 6.976 6.529 1.00 0.00 H new ATOM 221 N TYR A 20 -2.040 4.280 4.870 1.00 0.00 N ATOM 222 CA TYR A 20 -1.933 3.717 3.487 1.00 0.00 C ATOM 223 C TYR A 20 -2.014 2.186 3.533 1.00 0.00 C ATOM 224 O TYR A 20 -1.192 1.533 4.149 1.00 0.00 O ATOM 225 CB TYR A 20 -0.551 4.149 2.980 1.00 0.00 C ATOM 226 CG TYR A 20 -0.562 5.622 2.646 1.00 0.00 C ATOM 227 CD1 TYR A 20 -1.417 6.113 1.650 1.00 0.00 C ATOM 228 CD2 TYR A 20 0.285 6.497 3.334 1.00 0.00 C ATOM 229 CE1 TYR A 20 -1.424 7.478 1.346 1.00 0.00 C ATOM 230 CE2 TYR A 20 0.278 7.862 3.029 1.00 0.00 C ATOM 231 CZ TYR A 20 -0.577 8.354 2.035 1.00 0.00 C ATOM 232 OH TYR A 20 -0.585 9.701 1.736 1.00 0.00 O ATOM 0 H TYR A 20 -1.605 3.715 5.600 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.737 4.070 2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.204 3.945 3.739 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.280 3.569 2.097 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.070 5.438 1.117 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.945 6.119 4.101 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.083 7.857 0.579 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.932 8.537 3.560 1.00 0.00 H new ATOM 0 HH TYR A 20 0.061 10.167 2.307 1.00 0.00 H new ATOM 242 N ASN A 21 -2.985 1.610 2.873 1.00 0.00 N ATOM 243 CA ASN A 21 -3.106 0.120 2.860 1.00 0.00 C ATOM 244 C ASN A 21 -2.324 -0.443 1.670 1.00 0.00 C ATOM 245 O ASN A 21 -2.167 0.215 0.665 1.00 0.00 O ATOM 246 CB ASN A 21 -4.605 -0.159 2.713 1.00 0.00 C ATOM 247 CG ASN A 21 -4.841 -1.664 2.561 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.628 -2.422 3.488 1.00 0.00 O ATOM 249 ND2 ASN A 21 -5.275 -2.134 1.423 1.00 0.00 N ATOM 0 H ASN A 21 -3.700 2.107 2.342 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.703 -0.345 3.760 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.141 0.216 3.585 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.999 0.369 1.845 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.435 -3.135 1.312 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.454 -1.500 0.644 1.00 0.00 H new ATOM 256 N CYS A 22 -1.827 -1.649 1.772 1.00 0.00 N ATOM 257 CA CYS A 22 -1.048 -2.226 0.633 1.00 0.00 C ATOM 258 C CYS A 22 -1.973 -2.959 -0.343 1.00 0.00 C ATOM 259 O CYS A 22 -2.923 -3.611 0.052 1.00 0.00 O ATOM 260 CB CYS A 22 -0.055 -3.200 1.267 1.00 0.00 C ATOM 261 SG CYS A 22 1.524 -3.088 0.393 1.00 0.00 S ATOM 0 H CYS A 22 -1.925 -2.255 2.586 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.542 -1.449 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.082 -2.964 2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.442 -4.218 1.216 1.00 0.00 H new ATOM 266 N SER A 23 -1.696 -2.846 -1.619 1.00 0.00 N ATOM 267 CA SER A 23 -2.546 -3.521 -2.645 1.00 0.00 C ATOM 268 C SER A 23 -1.775 -4.676 -3.299 1.00 0.00 C ATOM 269 O SER A 23 -0.672 -4.489 -3.773 1.00 0.00 O ATOM 270 CB SER A 23 -2.851 -2.434 -3.677 1.00 0.00 C ATOM 271 OG SER A 23 -4.138 -1.886 -3.415 1.00 0.00 O ATOM 0 H SER A 23 -0.913 -2.312 -1.995 1.00 0.00 H new ATOM 0 HA SER A 23 -3.452 -3.947 -2.215 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.094 -1.651 -3.633 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.819 -2.852 -4.683 1.00 0.00 H new ATOM 0 HG SER A 23 -4.336 -1.188 -4.073 1.00 0.00 H new ATOM 277 N PRO A 24 -2.389 -5.839 -3.302 1.00 0.00 N ATOM 278 CA PRO A 24 -1.752 -7.039 -3.908 1.00 0.00 C ATOM 279 C PRO A 24 -1.801 -6.976 -5.443 1.00 0.00 C ATOM 280 O PRO A 24 -0.924 -7.483 -6.117 1.00 0.00 O ATOM 281 CB PRO A 24 -2.600 -8.196 -3.385 1.00 0.00 C ATOM 282 CG PRO A 24 -3.936 -7.597 -3.073 1.00 0.00 C ATOM 283 CD PRO A 24 -3.715 -6.142 -2.746 1.00 0.00 C ATOM 0 HA PRO A 24 -0.697 -7.132 -3.650 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.688 -8.987 -4.130 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.152 -8.642 -2.497 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.611 -7.701 -3.923 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.401 -8.113 -2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.486 -5.513 -3.192 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.744 -5.968 -1.670 1.00 0.00 H new ATOM 291 N THR A 25 -2.817 -6.361 -5.994 1.00 0.00 N ATOM 292 CA THR A 25 -2.930 -6.263 -7.484 1.00 0.00 C ATOM 293 C THR A 25 -1.980 -5.187 -8.031 1.00 0.00 C ATOM 294 O THR A 25 -1.517 -5.273 -9.153 1.00 0.00 O ATOM 295 CB THR A 25 -4.391 -5.873 -7.746 1.00 0.00 C ATOM 296 OG1 THR A 25 -5.251 -6.783 -7.074 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.681 -5.912 -9.250 1.00 0.00 C ATOM 0 H THR A 25 -3.577 -5.920 -5.475 1.00 0.00 H new ATOM 0 HA THR A 25 -2.659 -7.197 -7.976 1.00 0.00 H new ATOM 0 HB THR A 25 -4.564 -4.863 -7.375 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.184 -6.534 -7.239 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.720 -5.634 -9.428 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.025 -5.211 -9.765 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.505 -6.919 -9.628 1.00 0.00 H new ATOM 305 N TRP A 26 -1.695 -4.173 -7.252 1.00 0.00 N ATOM 306 CA TRP A 26 -0.784 -3.082 -7.727 1.00 0.00 C ATOM 307 C TRP A 26 0.634 -3.262 -7.156 1.00 0.00 C ATOM 308 O TRP A 26 1.586 -2.705 -7.669 1.00 0.00 O ATOM 309 CB TRP A 26 -1.412 -1.783 -7.211 1.00 0.00 C ATOM 310 CG TRP A 26 -2.846 -1.700 -7.648 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.897 -2.228 -6.976 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.401 -1.064 -8.837 1.00 0.00 C ATOM 313 NE1 TRP A 26 -5.058 -1.957 -7.676 1.00 0.00 N ATOM 314 CE2 TRP A 26 -4.805 -1.242 -8.829 1.00 0.00 C ATOM 315 CE3 TRP A 26 -2.829 -0.358 -9.909 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -5.612 -0.738 -9.849 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -3.638 0.152 -10.937 1.00 0.00 C ATOM 318 CH2 TRP A 26 -5.026 -0.038 -10.907 1.00 0.00 C ATOM 0 H TRP A 26 -2.054 -4.052 -6.305 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.682 -3.085 -8.812 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.352 -1.747 -6.123 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.857 -0.925 -7.590 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -3.838 -2.772 -6.045 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -5.988 -2.250 -7.377 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.760 -0.207 -9.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -6.681 -0.888 -9.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.188 0.694 -11.756 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -5.643 0.356 -11.701 1.00 0.00 H new ATOM 329 N LYS A 27 0.777 -4.041 -6.106 1.00 0.00 N ATOM 330 CA LYS A 27 2.122 -4.285 -5.487 1.00 0.00 C ATOM 331 C LYS A 27 2.693 -3.017 -4.831 1.00 0.00 C ATOM 332 O LYS A 27 3.894 -2.826 -4.785 1.00 0.00 O ATOM 333 CB LYS A 27 3.031 -4.760 -6.628 1.00 0.00 C ATOM 334 CG LYS A 27 4.039 -5.778 -6.091 1.00 0.00 C ATOM 335 CD LYS A 27 3.336 -7.115 -5.843 1.00 0.00 C ATOM 336 CE LYS A 27 4.369 -8.163 -5.418 1.00 0.00 C ATOM 337 NZ LYS A 27 3.770 -9.474 -5.796 1.00 0.00 N ATOM 0 H LYS A 27 0.006 -4.525 -5.646 1.00 0.00 H new ATOM 0 HA LYS A 27 2.048 -5.025 -4.690 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.432 -5.209 -7.420 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.555 -3.911 -7.067 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.853 -5.910 -6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.483 -5.412 -5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.578 -7.001 -5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.822 -7.441 -6.747 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.322 -8.005 -5.923 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.564 -8.113 -4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.422 -10.241 -5.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.868 -9.601 -5.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.602 -9.496 -6.822 1.00 0.00 H new ATOM 351 N TRP A 28 1.851 -2.168 -4.289 1.00 0.00 N ATOM 352 CA TRP A 28 2.366 -0.942 -3.599 1.00 0.00 C ATOM 353 C TRP A 28 1.310 -0.382 -2.638 1.00 0.00 C ATOM 354 O TRP A 28 0.130 -0.659 -2.764 1.00 0.00 O ATOM 355 CB TRP A 28 2.745 0.071 -4.699 1.00 0.00 C ATOM 356 CG TRP A 28 1.563 0.528 -5.505 1.00 0.00 C ATOM 357 CD1 TRP A 28 0.424 1.071 -5.014 1.00 0.00 C ATOM 358 CD2 TRP A 28 1.419 0.532 -6.954 1.00 0.00 C ATOM 359 NE1 TRP A 28 -0.411 1.390 -6.069 1.00 0.00 N ATOM 360 CE2 TRP A 28 0.159 1.077 -7.285 1.00 0.00 C ATOM 361 CE3 TRP A 28 2.254 0.109 -8.000 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -0.258 1.203 -8.610 1.00 0.00 C ATOM 363 CZ3 TRP A 28 1.840 0.233 -9.336 1.00 0.00 C ATOM 364 CH2 TRP A 28 0.586 0.779 -9.640 1.00 0.00 C ATOM 0 H TRP A 28 0.836 -2.270 -4.294 1.00 0.00 H new ATOM 0 HA TRP A 28 3.241 -1.168 -2.990 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.222 0.937 -4.240 1.00 0.00 H new ATOM 0 HB3 TRP A 28 3.480 -0.382 -5.365 1.00 0.00 H new ATOM 0 HD1 TRP A 28 0.204 1.229 -3.969 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.336 1.806 -5.961 1.00 0.00 H new ATOM 0 HE3 TRP A 28 3.222 -0.315 -7.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.226 1.625 -8.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 2.491 -0.094 -10.133 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.272 0.872 -10.669 1.00 0.00 H new ATOM 375 N CYS A 29 1.732 0.388 -1.665 1.00 0.00 N ATOM 376 CA CYS A 29 0.766 0.955 -0.676 1.00 0.00 C ATOM 377 C CYS A 29 -0.132 2.008 -1.331 1.00 0.00 C ATOM 378 O CYS A 29 0.311 2.826 -2.110 1.00 0.00 O ATOM 379 CB CYS A 29 1.621 1.602 0.418 1.00 0.00 C ATOM 380 SG CYS A 29 2.413 0.322 1.421 1.00 0.00 S ATOM 0 H CYS A 29 2.707 0.648 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 29 0.111 0.180 -0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.379 2.243 -0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.999 2.237 1.049 1.00 0.00 H new ATOM 385 N VAL A 30 -1.391 1.989 -0.992 1.00 0.00 N ATOM 386 CA VAL A 30 -2.364 2.979 -1.545 1.00 0.00 C ATOM 387 C VAL A 30 -3.194 3.546 -0.392 1.00 0.00 C ATOM 388 O VAL A 30 -2.884 3.329 0.763 1.00 0.00 O ATOM 389 CB VAL A 30 -3.262 2.192 -2.513 1.00 0.00 C ATOM 390 CG1 VAL A 30 -2.439 1.710 -3.707 1.00 0.00 C ATOM 391 CG2 VAL A 30 -3.873 0.981 -1.798 1.00 0.00 C ATOM 0 H VAL A 30 -1.797 1.316 -0.342 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.873 3.808 -2.055 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.061 2.847 -2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.080 1.153 -4.390 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.015 2.569 -4.227 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.634 1.064 -3.357 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.507 0.430 -2.493 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.076 0.329 -1.440 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.471 1.321 -0.952 1.00 0.00 H new ATOM 401 N TYR A 31 -4.252 4.254 -0.685 1.00 0.00 N ATOM 402 CA TYR A 31 -5.097 4.806 0.415 1.00 0.00 C ATOM 403 C TYR A 31 -5.767 3.650 1.169 1.00 0.00 C ATOM 404 O TYR A 31 -6.194 2.677 0.574 1.00 0.00 O ATOM 405 CB TYR A 31 -6.144 5.684 -0.281 1.00 0.00 C ATOM 406 CG TYR A 31 -6.823 6.570 0.736 1.00 0.00 C ATOM 407 CD1 TYR A 31 -6.269 7.814 1.064 1.00 0.00 C ATOM 408 CD2 TYR A 31 -8.007 6.147 1.354 1.00 0.00 C ATOM 409 CE1 TYR A 31 -6.899 8.635 2.006 1.00 0.00 C ATOM 410 CE2 TYR A 31 -8.637 6.968 2.296 1.00 0.00 C ATOM 411 CZ TYR A 31 -8.083 8.212 2.623 1.00 0.00 C ATOM 412 OH TYR A 31 -8.706 9.022 3.552 1.00 0.00 O ATOM 0 H TYR A 31 -4.566 4.473 -1.630 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.521 5.379 1.142 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.668 6.294 -1.049 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.882 5.058 -0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.355 8.140 0.590 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.434 5.187 1.103 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.472 9.595 2.257 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.551 6.642 2.771 1.00 0.00 H new ATOM 0 HH TYR A 31 -9.515 8.579 3.882 1.00 0.00 H new ATOM 422 N ALA A 32 -5.848 3.743 2.472 1.00 0.00 N ATOM 423 CA ALA A 32 -6.474 2.643 3.265 1.00 0.00 C ATOM 424 C ALA A 32 -7.981 2.875 3.418 1.00 0.00 C ATOM 425 O ALA A 32 -8.446 4.000 3.439 1.00 0.00 O ATOM 426 CB ALA A 32 -5.784 2.691 4.629 1.00 0.00 C ATOM 0 H ALA A 32 -5.508 4.533 3.020 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.355 1.674 2.779 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.192 1.910 5.271 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.713 2.533 4.501 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.955 3.664 5.089 1.00 0.00 H new ATOM 432 N ARG A 33 -8.742 1.814 3.534 1.00 0.00 N ATOM 433 CA ARG A 33 -10.223 1.956 3.696 1.00 0.00 C ATOM 434 C ARG A 33 -10.695 1.185 4.941 1.00 0.00 C ATOM 435 O ARG A 33 -11.427 0.217 4.829 1.00 0.00 O ATOM 436 CB ARG A 33 -10.823 1.349 2.421 1.00 0.00 C ATOM 437 CG ARG A 33 -10.819 2.391 1.299 1.00 0.00 C ATOM 438 CD ARG A 33 -11.331 1.751 0.003 1.00 0.00 C ATOM 439 NE ARG A 33 -12.631 2.427 -0.285 1.00 0.00 N ATOM 440 CZ ARG A 33 -13.143 2.375 -1.487 1.00 0.00 C ATOM 441 NH1 ARG A 33 -13.679 1.264 -1.921 1.00 0.00 N ATOM 442 NH2 ARG A 33 -13.120 3.433 -2.255 1.00 0.00 N ATOM 0 H ARG A 33 -8.400 0.853 3.523 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.528 2.993 3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.248 0.474 2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.841 1.011 2.612 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.449 3.237 1.572 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.811 2.778 1.152 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.623 1.896 -0.813 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.465 0.676 0.122 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.120 2.929 0.456 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.698 0.439 -1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.079 1.223 -2.859 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.702 4.300 -1.917 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.520 3.391 -3.193 1.00 0.00 H new ATOM 456 N PRO A 34 -10.261 1.640 6.095 1.00 0.00 N ATOM 457 CA PRO A 34 -10.648 0.980 7.370 1.00 0.00 C ATOM 458 C PRO A 34 -12.125 1.248 7.692 1.00 0.00 C ATOM 459 O PRO A 34 -12.530 2.400 7.637 1.00 0.00 O ATOM 460 CB PRO A 34 -9.731 1.630 8.406 1.00 0.00 C ATOM 461 CG PRO A 34 -9.367 2.957 7.821 1.00 0.00 C ATOM 462 CD PRO A 34 -9.383 2.796 6.322 1.00 0.00 C ATOM 463 OXT PRO A 34 -12.826 0.292 7.984 1.00 0.00 O ATOM 0 HA PRO A 34 -10.542 -0.104 7.339 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.238 1.746 9.364 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.845 1.021 8.586 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -10.075 3.724 8.134 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.382 3.273 8.165 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.765 3.690 5.829 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -8.382 2.619 5.929 1.00 0.00 H new TER 471 PRO A 34