USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.751 (180deg=-0.751) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 20:sc= 0.671 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= -1.18 (180deg=-1.48) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.504 8.305 0.010 1.00 0.00 N ATOM 2 CA GLY A 1 5.046 9.348 -0.876 1.00 0.00 C ATOM 3 C GLY A 1 4.823 8.856 -2.294 1.00 0.00 C ATOM 4 O GLY A 1 3.908 9.317 -2.972 1.00 0.00 O ATOM 0 H2 GLY A 1 5.640 8.695 0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.116 9.765 -0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.777 10.157 -0.887 1.00 0.00 H new ATOM 8 N THR A 2 5.659 7.929 -2.758 1.00 0.00 N ATOM 9 CA THR A 2 5.521 7.410 -4.120 1.00 0.00 C ATOM 10 C THR A 2 4.728 6.105 -4.136 1.00 0.00 C ATOM 11 O THR A 2 5.205 5.092 -3.650 1.00 0.00 O ATOM 12 CB THR A 2 6.905 7.181 -4.756 1.00 0.00 C ATOM 13 OG1 THR A 2 7.709 8.355 -4.590 1.00 0.00 O ATOM 14 CG2 THR A 2 6.779 6.854 -6.238 1.00 0.00 C ATOM 0 H THR A 2 6.428 7.526 -2.222 1.00 0.00 H new ATOM 0 HA THR A 2 4.978 8.155 -4.702 1.00 0.00 H new ATOM 0 HB THR A 2 7.377 6.335 -4.257 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.590 8.208 -4.993 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.771 6.697 -6.662 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.184 5.949 -6.362 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.291 7.682 -6.753 1.00 0.00 H new ATOM 22 N PRO A 3 3.505 6.114 -4.698 1.00 0.00 N ATOM 23 CA PRO A 3 2.646 4.920 -4.763 1.00 0.00 C ATOM 24 C PRO A 3 3.384 3.676 -5.259 1.00 0.00 C ATOM 25 O PRO A 3 4.019 3.696 -6.311 1.00 0.00 O ATOM 26 CB PRO A 3 1.560 5.328 -5.756 1.00 0.00 C ATOM 27 CG PRO A 3 1.464 6.805 -5.615 1.00 0.00 C ATOM 28 CD PRO A 3 2.857 7.289 -5.311 1.00 0.00 C ATOM 0 HA PRO A 3 2.271 4.640 -3.779 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.825 5.043 -6.774 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.610 4.845 -5.527 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.085 7.260 -6.530 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.775 7.076 -4.815 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.377 7.608 -6.214 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.846 8.141 -4.632 1.00 0.00 H new ATOM 36 N CYS A 4 3.292 2.597 -4.486 1.00 0.00 N ATOM 37 CA CYS A 4 3.950 1.344 -4.834 1.00 0.00 C ATOM 38 C CYS A 4 3.080 0.533 -5.780 1.00 0.00 C ATOM 39 O CYS A 4 3.491 -0.512 -6.279 1.00 0.00 O ATOM 40 CB CYS A 4 4.228 0.524 -3.569 1.00 0.00 C ATOM 41 SG CYS A 4 5.019 1.465 -2.225 1.00 0.00 S ATOM 0 H CYS A 4 2.766 2.567 -3.612 1.00 0.00 H new ATOM 0 HA CYS A 4 4.893 1.578 -5.328 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.288 0.112 -3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.866 -0.320 -3.830 1.00 0.00 H new ATOM 46 N GLY A 5 1.858 1.004 -5.989 1.00 0.00 N ATOM 47 CA GLY A 5 0.927 0.292 -6.840 1.00 0.00 C ATOM 48 C GLY A 5 0.127 -0.710 -6.037 1.00 0.00 C ATOM 49 O GLY A 5 -0.909 -1.196 -6.484 1.00 0.00 O ATOM 0 H GLY A 5 1.495 1.867 -5.584 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.253 1.000 -7.322 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.471 -0.221 -7.633 1.00 0.00 H new ATOM 53 N GLU A 6 0.620 -0.998 -4.838 1.00 0.00 N ATOM 54 CA GLU A 6 -0.028 -1.928 -3.934 1.00 0.00 C ATOM 55 C GLU A 6 -1.281 -1.300 -3.346 1.00 0.00 C ATOM 56 O GLU A 6 -1.370 -0.076 -3.202 1.00 0.00 O ATOM 57 CB GLU A 6 0.931 -2.348 -2.820 1.00 0.00 C ATOM 58 CG GLU A 6 1.243 -3.836 -2.821 1.00 0.00 C ATOM 59 CD GLU A 6 0.033 -4.691 -2.490 1.00 0.00 C ATOM 60 OE1 GLU A 6 -0.998 -4.565 -3.186 1.00 0.00 O ATOM 61 OE2 GLU A 6 0.117 -5.486 -1.533 1.00 0.00 O ATOM 0 H GLU A 6 1.480 -0.591 -4.470 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.313 -2.818 -4.495 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.861 -1.789 -2.922 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.499 -2.075 -1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.627 -4.121 -3.800 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.033 -4.037 -2.098 1.00 0.00 H new ATOM 68 N SER A 7 -2.238 -2.136 -3.010 1.00 0.00 N ATOM 69 CA SER A 7 -3.487 -1.665 -2.445 1.00 0.00 C ATOM 70 C SER A 7 -3.851 -2.390 -1.160 1.00 0.00 C ATOM 71 O SER A 7 -3.517 -3.553 -0.956 1.00 0.00 O ATOM 72 CB SER A 7 -4.618 -1.792 -3.462 1.00 0.00 C ATOM 73 OG SER A 7 -4.448 -2.930 -4.291 1.00 0.00 O ATOM 0 H SER A 7 -2.177 -3.148 -3.118 1.00 0.00 H new ATOM 0 HA SER A 7 -3.346 -0.614 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.572 -1.861 -2.940 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.656 -0.894 -4.079 1.00 0.00 H new ATOM 0 HG SER A 7 -5.189 -2.983 -4.930 1.00 0.00 H new ATOM 79 N CYS A 8 -4.551 -1.673 -0.307 1.00 0.00 N ATOM 80 CA CYS A 8 -4.996 -2.193 0.973 1.00 0.00 C ATOM 81 C CYS A 8 -6.498 -1.984 1.118 1.00 0.00 C ATOM 82 O CYS A 8 -6.984 -1.542 2.157 1.00 0.00 O ATOM 83 CB CYS A 8 -4.235 -1.499 2.108 1.00 0.00 C ATOM 84 SG CYS A 8 -3.972 0.289 1.838 1.00 0.00 S ATOM 0 H CYS A 8 -4.830 -0.707 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.790 -3.262 1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.784 -1.639 3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.267 -1.984 2.233 1.00 0.00 H new ATOM 89 N VAL A 9 -7.223 -2.286 0.046 1.00 0.00 N ATOM 90 CA VAL A 9 -8.671 -2.121 0.024 1.00 0.00 C ATOM 91 C VAL A 9 -9.369 -3.210 0.829 1.00 0.00 C ATOM 92 O VAL A 9 -10.271 -2.938 1.617 1.00 0.00 O ATOM 93 CB VAL A 9 -9.218 -2.133 -1.416 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.683 -1.722 -1.445 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.387 -1.234 -2.321 1.00 0.00 C ATOM 0 H VAL A 9 -6.829 -2.648 -0.822 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.880 -1.152 0.478 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.146 -3.153 -1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.045 -1.739 -2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.268 -2.417 -0.843 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.787 -0.715 -1.040 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.794 -1.260 -3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.416 -0.212 -1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.356 -1.586 -2.336 1.00 0.00 H new ATOM 105 N TYR A 10 -8.949 -4.442 0.610 1.00 0.00 N ATOM 106 CA TYR A 10 -9.534 -5.586 1.304 1.00 0.00 C ATOM 107 C TYR A 10 -8.637 -6.054 2.441 1.00 0.00 C ATOM 108 O TYR A 10 -9.091 -6.264 3.563 1.00 0.00 O ATOM 109 CB TYR A 10 -9.773 -6.748 0.330 1.00 0.00 C ATOM 110 CG TYR A 10 -10.895 -6.514 -0.663 1.00 0.00 C ATOM 111 CD1 TYR A 10 -10.831 -5.484 -1.593 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.020 -7.329 -0.664 1.00 0.00 C ATOM 113 CE1 TYR A 10 -11.855 -5.273 -2.496 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.048 -7.124 -1.565 1.00 0.00 C ATOM 115 CZ TYR A 10 -12.961 -6.096 -2.478 1.00 0.00 C ATOM 116 OH TYR A 10 -13.982 -5.889 -3.376 1.00 0.00 O ATOM 0 H TYR A 10 -8.203 -4.682 -0.044 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.489 -5.264 1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.852 -6.940 -0.220 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.995 -7.648 0.904 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.966 -4.837 -1.610 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.093 -8.136 0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.789 -4.467 -3.212 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.916 -7.767 -1.553 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.686 -6.556 -3.231 1.00 0.00 H new ATOM 126 N ILE A 11 -7.359 -6.219 2.135 1.00 0.00 N ATOM 127 CA ILE A 11 -6.379 -6.667 3.113 1.00 0.00 C ATOM 128 C ILE A 11 -5.144 -5.781 3.041 1.00 0.00 C ATOM 129 O ILE A 11 -4.977 -5.042 2.072 1.00 0.00 O ATOM 130 CB ILE A 11 -5.967 -8.140 2.870 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.460 -8.325 1.434 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.131 -9.078 3.158 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.931 -9.715 1.146 1.00 0.00 C ATOM 0 H ILE A 11 -6.973 -6.047 1.207 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.835 -6.598 4.101 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.155 -8.389 3.554 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.272 -8.105 0.741 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.670 -7.599 1.241 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.821 -10.108 2.981 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.440 -8.966 4.197 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.966 -8.833 2.502 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.591 -9.768 0.112 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.097 -9.932 1.813 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.724 -10.446 1.305 1.00 0.00 H new ATOM 145 N PRO A 12 -4.263 -5.833 4.056 1.00 0.00 N ATOM 146 CA PRO A 12 -3.047 -5.025 4.069 1.00 0.00 C ATOM 147 C PRO A 12 -2.108 -5.403 2.931 1.00 0.00 C ATOM 148 O PRO A 12 -2.137 -6.530 2.435 1.00 0.00 O ATOM 149 CB PRO A 12 -2.393 -5.325 5.417 1.00 0.00 C ATOM 150 CG PRO A 12 -3.435 -6.023 6.228 1.00 0.00 C ATOM 151 CD PRO A 12 -4.374 -6.678 5.254 1.00 0.00 C ATOM 0 HA PRO A 12 -3.271 -3.967 3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.510 -5.951 5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.066 -4.407 5.906 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.981 -6.764 6.886 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.968 -5.316 6.864 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.085 -7.708 5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.395 -6.704 5.635 1.00 0.00 H new ATOM 159 N CYS A 13 -1.294 -4.449 2.526 1.00 0.00 N ATOM 160 CA CYS A 13 -0.347 -4.642 1.437 1.00 0.00 C ATOM 161 C CYS A 13 0.671 -5.728 1.743 1.00 0.00 C ATOM 162 O CYS A 13 1.196 -5.820 2.862 1.00 0.00 O ATOM 163 CB CYS A 13 0.379 -3.335 1.143 1.00 0.00 C ATOM 164 SG CYS A 13 -0.705 -2.041 0.457 1.00 0.00 S ATOM 0 H CYS A 13 -1.267 -3.517 2.940 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.919 -4.960 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.835 -2.967 2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.190 -3.529 0.441 1.00 0.00 H new ATOM 169 N ILE A 14 0.962 -6.531 0.733 1.00 0.00 N ATOM 170 CA ILE A 14 1.929 -7.599 0.857 1.00 0.00 C ATOM 171 C ILE A 14 3.319 -7.011 1.051 1.00 0.00 C ATOM 172 O ILE A 14 3.791 -6.221 0.234 1.00 0.00 O ATOM 173 CB ILE A 14 1.922 -8.522 -0.384 1.00 0.00 C ATOM 174 CG1 ILE A 14 0.519 -9.097 -0.618 1.00 0.00 C ATOM 175 CG2 ILE A 14 2.941 -9.645 -0.228 1.00 0.00 C ATOM 176 CD1 ILE A 14 -0.015 -9.907 0.547 1.00 0.00 C ATOM 0 H ILE A 14 0.535 -6.458 -0.190 1.00 0.00 H new ATOM 0 HA ILE A 14 1.655 -8.201 1.724 1.00 0.00 H new ATOM 0 HB ILE A 14 2.201 -7.927 -1.254 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.169 -8.277 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.539 -9.727 -1.507 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.919 -10.282 -1.112 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.938 -9.219 -0.113 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.696 -10.239 0.653 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.011 -10.279 0.305 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.650 -10.749 0.740 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.069 -9.276 1.434 1.00 0.00 H new ATOM 188 N SER A 15 3.955 -7.397 2.153 1.00 0.00 N ATOM 189 CA SER A 15 5.294 -6.932 2.519 1.00 0.00 C ATOM 190 C SER A 15 5.414 -5.401 2.501 1.00 0.00 C ATOM 191 O SER A 15 6.489 -4.861 2.246 1.00 0.00 O ATOM 192 CB SER A 15 6.374 -7.581 1.631 1.00 0.00 C ATOM 193 OG SER A 15 6.107 -7.414 0.248 1.00 0.00 O ATOM 0 H SER A 15 3.553 -8.049 2.826 1.00 0.00 H new ATOM 0 HA SER A 15 5.461 -7.249 3.548 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.345 -7.145 1.866 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.438 -8.645 1.860 1.00 0.00 H new ATOM 0 HG SER A 15 5.483 -6.669 0.123 1.00 0.00 H new ATOM 199 N GLY A 16 4.313 -4.704 2.806 1.00 0.00 N ATOM 200 CA GLY A 16 4.333 -3.244 2.838 1.00 0.00 C ATOM 201 C GLY A 16 5.397 -2.689 3.774 1.00 0.00 C ATOM 202 O GLY A 16 5.739 -1.510 3.707 1.00 0.00 O ATOM 0 H GLY A 16 3.411 -5.124 3.031 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.508 -2.865 1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.355 -2.879 3.150 1.00 0.00 H new ATOM 206 N VAL A 17 5.938 -3.558 4.630 1.00 0.00 N ATOM 207 CA VAL A 17 6.986 -3.195 5.582 1.00 0.00 C ATOM 208 C VAL A 17 8.203 -2.598 4.871 1.00 0.00 C ATOM 209 O VAL A 17 9.033 -1.934 5.490 1.00 0.00 O ATOM 210 CB VAL A 17 7.408 -4.417 6.434 1.00 0.00 C ATOM 211 CG1 VAL A 17 8.087 -5.476 5.576 1.00 0.00 C ATOM 212 CG2 VAL A 17 8.307 -3.999 7.592 1.00 0.00 C ATOM 0 H VAL A 17 5.659 -4.538 4.681 1.00 0.00 H new ATOM 0 HA VAL A 17 6.574 -2.435 6.246 1.00 0.00 H new ATOM 0 HB VAL A 17 6.502 -4.854 6.854 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.372 -6.322 6.201 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.398 -5.813 4.801 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.977 -5.052 5.111 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.586 -4.879 8.172 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.206 -3.522 7.201 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.773 -3.297 8.232 1.00 0.00 H new ATOM 222 N ILE A 18 8.280 -2.821 3.561 1.00 0.00 N ATOM 223 CA ILE A 18 9.372 -2.288 2.739 1.00 0.00 C ATOM 224 C ILE A 18 9.466 -0.777 2.887 1.00 0.00 C ATOM 225 O ILE A 18 10.538 -0.179 2.790 1.00 0.00 O ATOM 226 CB ILE A 18 9.175 -2.625 1.241 1.00 0.00 C ATOM 227 CG1 ILE A 18 9.075 -4.133 1.051 1.00 0.00 C ATOM 228 CG2 ILE A 18 10.316 -2.058 0.402 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.910 -4.565 -0.392 1.00 0.00 C ATOM 0 H ILE A 18 7.596 -3.370 3.040 1.00 0.00 H new ATOM 0 HA ILE A 18 10.291 -2.756 3.091 1.00 0.00 H new ATOM 0 HB ILE A 18 8.246 -2.165 0.905 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.972 -4.600 1.459 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.230 -4.506 1.630 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.155 -2.308 -0.647 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.348 -0.974 0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.261 -2.486 0.736 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.847 -5.652 -0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.998 -4.129 -0.800 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.767 -4.225 -0.974 1.00 0.00 H new ATOM 241 N GLY A 19 8.323 -0.182 3.119 1.00 0.00 N ATOM 242 CA GLY A 19 8.236 1.247 3.277 1.00 0.00 C ATOM 243 C GLY A 19 6.887 1.734 2.833 1.00 0.00 C ATOM 244 O GLY A 19 6.458 2.839 3.176 1.00 0.00 O ATOM 0 H GLY A 19 7.432 -0.671 3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.403 1.516 4.320 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.017 1.734 2.693 1.00 0.00 H new ATOM 248 N CYS A 20 6.213 0.894 2.061 1.00 0.00 N ATOM 249 CA CYS A 20 4.890 1.228 1.557 1.00 0.00 C ATOM 250 C CYS A 20 3.876 1.269 2.691 1.00 0.00 C ATOM 251 O CYS A 20 3.647 0.281 3.383 1.00 0.00 O ATOM 252 CB CYS A 20 4.441 0.231 0.497 1.00 0.00 C ATOM 253 SG CYS A 20 5.603 0.045 -0.894 1.00 0.00 S ATOM 0 H CYS A 20 6.559 -0.021 1.771 1.00 0.00 H new ATOM 0 HA CYS A 20 4.950 2.216 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.296 -0.742 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.472 0.544 0.107 1.00 0.00 H new ATOM 258 N SER A 21 3.271 2.421 2.865 1.00 0.00 N ATOM 259 CA SER A 21 2.278 2.621 3.903 1.00 0.00 C ATOM 260 C SER A 21 0.892 2.710 3.289 1.00 0.00 C ATOM 261 O SER A 21 0.719 3.322 2.236 1.00 0.00 O ATOM 262 CB SER A 21 2.587 3.900 4.672 1.00 0.00 C ATOM 263 OG SER A 21 3.958 3.953 5.031 1.00 0.00 O ATOM 0 H SER A 21 3.451 3.247 2.294 1.00 0.00 H new ATOM 0 HA SER A 21 2.306 1.774 4.589 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.332 4.767 4.062 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.969 3.949 5.569 1.00 0.00 H new ATOM 0 HG SER A 21 4.136 4.782 5.522 1.00 0.00 H new ATOM 269 N CYS A 22 -0.088 2.102 3.941 1.00 0.00 N ATOM 270 CA CYS A 22 -1.452 2.127 3.440 1.00 0.00 C ATOM 271 C CYS A 22 -2.006 3.546 3.496 1.00 0.00 C ATOM 272 O CYS A 22 -2.107 4.142 4.567 1.00 0.00 O ATOM 273 CB CYS A 22 -2.338 1.173 4.249 1.00 0.00 C ATOM 274 SG CYS A 22 -4.075 1.106 3.693 1.00 0.00 S ATOM 0 H CYS A 22 0.036 1.588 4.813 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.449 1.794 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.914 0.170 4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.315 1.475 5.296 1.00 0.00 H new ATOM 279 N THR A 23 -2.349 4.083 2.338 1.00 0.00 N ATOM 280 CA THR A 23 -2.879 5.428 2.245 1.00 0.00 C ATOM 281 C THR A 23 -4.128 5.438 1.373 1.00 0.00 C ATOM 282 O THR A 23 -4.045 5.315 0.154 1.00 0.00 O ATOM 283 CB THR A 23 -1.833 6.392 1.653 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.578 6.217 2.326 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.284 7.839 1.791 1.00 0.00 C ATOM 0 H THR A 23 -2.268 3.601 1.443 1.00 0.00 H new ATOM 0 HA THR A 23 -3.132 5.762 3.251 1.00 0.00 H new ATOM 0 HB THR A 23 -1.720 6.164 0.593 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.085 6.830 1.946 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.527 8.498 1.365 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.226 7.978 1.261 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.422 8.078 2.845 1.00 0.00 H new ATOM 293 N ASP A 24 -5.277 5.577 2.014 1.00 0.00 N ATOM 294 CA ASP A 24 -6.563 5.605 1.323 1.00 0.00 C ATOM 295 C ASP A 24 -6.709 4.447 0.330 1.00 0.00 C ATOM 296 O ASP A 24 -6.937 4.645 -0.864 1.00 0.00 O ATOM 297 CB ASP A 24 -6.792 6.955 0.629 1.00 0.00 C ATOM 298 CG ASP A 24 -8.151 7.025 -0.041 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.162 6.714 0.625 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.216 7.340 -1.243 1.00 0.00 O ATOM 0 H ASP A 24 -5.348 5.674 3.027 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.334 5.478 2.083 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.707 7.758 1.361 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.012 7.117 -0.115 1.00 0.00 H new ATOM 305 N LYS A 25 -6.594 3.231 0.853 1.00 0.00 N ATOM 306 CA LYS A 25 -6.738 1.999 0.065 1.00 0.00 C ATOM 307 C LYS A 25 -5.530 1.691 -0.825 1.00 0.00 C ATOM 308 O LYS A 25 -5.489 0.632 -1.443 1.00 0.00 O ATOM 309 CB LYS A 25 -8.010 2.052 -0.795 1.00 0.00 C ATOM 310 CG LYS A 25 -9.294 2.170 0.011 1.00 0.00 C ATOM 311 CD LYS A 25 -10.474 2.563 -0.868 1.00 0.00 C ATOM 312 CE LYS A 25 -10.757 4.064 -0.817 1.00 0.00 C ATOM 313 NZ LYS A 25 -9.641 4.886 -1.361 1.00 0.00 N ATOM 0 H LYS A 25 -6.397 3.065 1.840 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.809 1.190 0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.941 2.900 -1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.059 1.153 -1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.505 1.220 0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.163 2.912 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.272 2.268 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.361 2.017 -0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.665 4.276 -1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.947 4.357 0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.821 5.891 -1.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.748 4.599 -0.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.573 4.743 -2.389 1.00 0.00 H new ATOM 327 N VAL A 26 -4.552 2.584 -0.896 1.00 0.00 N ATOM 328 CA VAL A 26 -3.371 2.332 -1.728 1.00 0.00 C ATOM 329 C VAL A 26 -2.082 2.644 -0.974 1.00 0.00 C ATOM 330 O VAL A 26 -1.958 3.680 -0.334 1.00 0.00 O ATOM 331 CB VAL A 26 -3.411 3.119 -3.060 1.00 0.00 C ATOM 332 CG1 VAL A 26 -4.278 2.397 -4.079 1.00 0.00 C ATOM 333 CG2 VAL A 26 -3.923 4.535 -2.847 1.00 0.00 C ATOM 0 H VAL A 26 -4.546 3.475 -0.400 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.388 1.269 -1.969 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.392 3.179 -3.442 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.295 2.964 -5.010 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.869 1.404 -4.267 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.293 2.304 -3.692 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.940 5.063 -3.800 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.931 4.499 -2.434 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.265 5.059 -2.153 1.00 0.00 H new ATOM 343 N CYS A 27 -1.129 1.727 -1.024 1.00 0.00 N ATOM 344 CA CYS A 27 0.134 1.907 -0.316 1.00 0.00 C ATOM 345 C CYS A 27 1.120 2.794 -1.070 1.00 0.00 C ATOM 346 O CYS A 27 1.415 2.572 -2.249 1.00 0.00 O ATOM 347 CB CYS A 27 0.773 0.557 0.000 1.00 0.00 C ATOM 348 SG CYS A 27 -0.057 -0.342 1.346 1.00 0.00 S ATOM 0 H CYS A 27 -1.203 0.853 -1.545 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.106 2.421 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.763 -0.060 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.818 0.713 0.268 1.00 0.00 H new ATOM 353 N TYR A 28 1.647 3.783 -0.359 1.00 0.00 N ATOM 354 CA TYR A 28 2.626 4.707 -0.909 1.00 0.00 C ATOM 355 C TYR A 28 3.985 4.453 -0.276 1.00 0.00 C ATOM 356 O TYR A 28 4.084 4.168 0.915 1.00 0.00 O ATOM 357 CB TYR A 28 2.239 6.164 -0.653 1.00 0.00 C ATOM 358 CG TYR A 28 1.082 6.686 -1.480 1.00 0.00 C ATOM 359 CD1 TYR A 28 0.001 5.880 -1.810 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.078 8.000 -1.932 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.048 6.366 -2.564 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.032 8.493 -2.686 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.028 7.672 -3.000 1.00 0.00 C ATOM 364 OH TYR A 28 -2.070 8.158 -3.754 1.00 0.00 O ATOM 0 H TYR A 28 1.406 3.966 0.615 1.00 0.00 H new ATOM 0 HA TYR A 28 2.662 4.539 -1.985 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.988 6.275 0.402 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.110 6.792 -0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.020 4.855 -1.471 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.908 8.647 -1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.881 5.725 -2.811 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.045 9.517 -3.028 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.901 9.097 -3.979 1.00 0.00 H new ATOM 374 N LEU A 29 5.020 4.598 -1.067 1.00 0.00 N ATOM 375 CA LEU A 29 6.386 4.425 -0.607 1.00 0.00 C ATOM 376 C LEU A 29 6.889 5.763 -0.115 1.00 0.00 C ATOM 377 O LEU A 29 7.542 6.506 -0.855 1.00 0.00 O ATOM 378 CB LEU A 29 7.285 3.893 -1.729 1.00 0.00 C ATOM 379 CG LEU A 29 8.727 3.575 -1.320 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.760 2.437 -0.311 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.562 3.229 -2.543 1.00 0.00 C ATOM 0 H LEU A 29 4.943 4.841 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 29 6.410 3.692 0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.833 2.989 -2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.307 4.628 -2.533 1.00 0.00 H new ATOM 0 HG LEU A 29 9.154 4.461 -0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.793 2.227 -0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.196 2.722 0.577 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.314 1.546 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.583 3.006 -2.235 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.135 2.359 -3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.567 4.074 -3.231 1.00 0.00 H new ATOM 393 N ASN A 30 6.520 6.080 1.121 1.00 0.00 N ATOM 394 CA ASN A 30 6.878 7.350 1.759 1.00 0.00 C ATOM 395 C ASN A 30 6.472 8.534 0.885 1.00 0.00 C ATOM 396 O ASN A 30 7.027 9.624 0.998 1.00 0.00 O ATOM 397 CB ASN A 30 8.385 7.411 2.049 1.00 0.00 C ATOM 398 CG ASN A 30 8.844 6.442 3.132 1.00 0.00 C ATOM 399 OD1 ASN A 30 7.923 5.668 3.692 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 10.025 6.387 3.462 1.00 0.00 N flip ATOM 0 H ASN A 30 5.963 5.465 1.714 1.00 0.00 H new ATOM 0 HA ASN A 30 6.335 7.409 2.703 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.931 7.199 1.130 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.647 8.426 2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.709 6.996 3.012 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.322 5.733 4.186 1.00 0.00 H new