USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 2 THR OG1 : rot -18:sc= 0.459 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=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 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.136 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.3!) USER MOD Single : A 38 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -8.904 2.708 0.316 1.00 0.00 N ATOM 16 CA THR A 2 -8.539 3.786 1.227 1.00 0.00 C ATOM 17 C THR A 2 -7.691 3.261 2.381 1.00 0.00 C ATOM 18 O THR A 2 -7.930 3.590 3.543 1.00 0.00 O ATOM 19 CB THR A 2 -9.796 4.470 1.769 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.832 3.526 1.972 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.331 5.550 0.854 1.00 0.00 C ATOM 0 HA THR A 2 -7.949 4.514 0.671 1.00 0.00 H new ATOM 0 HB THR A 2 -9.492 4.931 2.709 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.638 2.712 1.461 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.222 5.994 1.298 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.572 6.320 0.717 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.585 5.115 -0.113 1.00 0.00 H new ATOM 29 N CYS A 3 -6.698 2.440 2.052 1.00 0.00 N ATOM 30 CA CYS A 3 -5.813 1.868 3.060 1.00 0.00 C ATOM 31 C CYS A 3 -4.902 2.935 3.664 1.00 0.00 C ATOM 32 O CYS A 3 -4.379 2.765 4.765 1.00 0.00 O ATOM 33 CB CYS A 3 -4.971 0.744 2.450 1.00 0.00 C ATOM 34 SG CYS A 3 -3.750 1.307 1.220 1.00 0.00 S ATOM 0 H CYS A 3 -6.487 2.156 1.095 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.433 1.458 3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.448 0.221 3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.637 0.021 1.979 1.00 0.00 H new ATOM 39 N ALA A 4 -4.715 4.034 2.938 1.00 0.00 N ATOM 40 CA ALA A 4 -3.866 5.124 3.404 1.00 0.00 C ATOM 41 C ALA A 4 -4.337 5.655 4.754 1.00 0.00 C ATOM 42 O ALA A 4 -3.534 6.113 5.567 1.00 0.00 O ATOM 43 CB ALA A 4 -3.840 6.246 2.376 1.00 0.00 C ATOM 0 H ALA A 4 -5.141 4.192 2.025 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.856 4.734 3.531 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.203 7.054 2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.447 5.866 1.433 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.851 6.622 2.223 1.00 0.00 H new ATOM 49 N SER A 5 -5.644 5.595 4.983 1.00 0.00 N ATOM 50 CA SER A 5 -6.226 6.075 6.233 1.00 0.00 C ATOM 51 C SER A 5 -5.810 5.201 7.415 1.00 0.00 C ATOM 52 O SER A 5 -5.899 5.624 8.568 1.00 0.00 O ATOM 53 CB SER A 5 -7.751 6.111 6.125 1.00 0.00 C ATOM 54 OG SER A 5 -8.316 6.908 7.152 1.00 0.00 O ATOM 0 H SER A 5 -6.322 5.219 4.320 1.00 0.00 H new ATOM 0 HA SER A 5 -5.851 7.083 6.409 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.041 6.507 5.152 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.147 5.097 6.187 1.00 0.00 H new ATOM 0 HG SER A 5 -9.292 6.916 7.060 1.00 0.00 H new ATOM 60 N ARG A 6 -5.363 3.982 7.128 1.00 0.00 N ATOM 61 CA ARG A 6 -4.944 3.059 8.179 1.00 0.00 C ATOM 62 C ARG A 6 -3.440 2.805 8.126 1.00 0.00 C ATOM 63 O ARG A 6 -2.973 1.721 8.475 1.00 0.00 O ATOM 64 CB ARG A 6 -5.702 1.736 8.055 1.00 0.00 C ATOM 65 CG ARG A 6 -7.047 1.735 8.763 1.00 0.00 C ATOM 66 CD ARG A 6 -7.576 0.323 8.955 1.00 0.00 C ATOM 67 NE ARG A 6 -6.645 -0.512 9.711 1.00 0.00 N ATOM 68 CZ ARG A 6 -6.687 -1.843 9.726 1.00 0.00 C ATOM 69 NH1 ARG A 6 -7.610 -2.493 9.029 1.00 0.00 N ATOM 70 NH2 ARG A 6 -5.803 -2.525 10.441 1.00 0.00 N ATOM 0 H ARG A 6 -5.282 3.611 6.181 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.177 3.518 9.140 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.857 1.513 6.999 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.086 0.935 8.463 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.949 2.223 9.733 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.764 2.317 8.184 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.533 0.362 9.476 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.761 -0.130 7.981 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.921 -0.048 10.259 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.293 -1.973 8.478 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.637 -3.513 9.045 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.092 -2.030 10.979 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.834 -3.544 10.453 1.00 0.00 H new ATOM 84 N CYS A 7 -2.685 3.810 7.693 1.00 0.00 N ATOM 85 CA CYS A 7 -1.233 3.691 7.602 1.00 0.00 C ATOM 86 C CYS A 7 -0.608 3.619 8.995 1.00 0.00 C ATOM 87 O CYS A 7 -1.244 3.979 9.985 1.00 0.00 O ATOM 88 CB CYS A 7 -0.651 4.877 6.828 1.00 0.00 C ATOM 89 SG CYS A 7 -0.672 4.667 5.017 1.00 0.00 S ATOM 0 H CYS A 7 -3.054 4.715 7.400 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.999 2.770 7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.212 5.775 7.085 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.377 5.039 7.152 1.00 0.00 H new ATOM 94 N PRO A 8 0.650 3.148 9.095 1.00 0.00 N ATOM 95 CA PRO A 8 1.447 2.708 7.953 1.00 0.00 C ATOM 96 C PRO A 8 1.301 1.215 7.666 1.00 0.00 C ATOM 97 O PRO A 8 2.030 0.660 6.844 1.00 0.00 O ATOM 98 CB PRO A 8 2.863 3.022 8.420 1.00 0.00 C ATOM 99 CG PRO A 8 2.832 2.789 9.897 1.00 0.00 C ATOM 100 CD PRO A 8 1.405 3.011 10.352 1.00 0.00 C ATOM 0 HA PRO A 8 1.150 3.193 7.023 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.594 2.377 7.932 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.139 4.050 8.186 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.159 1.777 10.134 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.510 3.471 10.409 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.041 2.174 10.948 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.317 3.904 10.970 1.00 0.00 H new ATOM 108 N ARG A 9 0.361 0.567 8.348 1.00 0.00 N ATOM 109 CA ARG A 9 0.133 -0.862 8.161 1.00 0.00 C ATOM 110 C ARG A 9 -1.359 -1.168 8.048 1.00 0.00 C ATOM 111 O ARG A 9 -1.938 -1.814 8.922 1.00 0.00 O ATOM 112 CB ARG A 9 0.744 -1.653 9.320 1.00 0.00 C ATOM 113 CG ARG A 9 2.234 -1.414 9.504 1.00 0.00 C ATOM 114 CD ARG A 9 2.632 -1.483 10.970 1.00 0.00 C ATOM 115 NE ARG A 9 1.826 -0.589 11.799 1.00 0.00 N ATOM 116 CZ ARG A 9 1.807 -0.628 13.129 1.00 0.00 C ATOM 117 NH1 ARG A 9 2.547 -1.514 13.785 1.00 0.00 N ATOM 118 NH2 ARG A 9 1.046 0.220 13.806 1.00 0.00 N ATOM 0 H ARG A 9 -0.253 1.007 9.033 1.00 0.00 H new ATOM 0 HA ARG A 9 0.616 -1.162 7.231 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.226 -1.389 10.242 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.573 -2.716 9.152 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.796 -2.157 8.938 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.500 -0.437 9.099 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.522 -2.507 11.328 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.685 -1.221 11.072 1.00 0.00 H new ATOM 0 HE ARG A 9 1.244 0.105 11.331 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.134 -2.170 13.269 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.528 -1.539 14.805 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.475 0.902 13.308 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.031 0.190 14.825 1.00 0.00 H new ATOM 132 N PRO A 10 -2.004 -0.703 6.965 1.00 0.00 N ATOM 133 CA PRO A 10 -3.431 -0.925 6.739 1.00 0.00 C ATOM 134 C PRO A 10 -3.717 -2.283 6.105 1.00 0.00 C ATOM 135 O PRO A 10 -4.653 -2.978 6.500 1.00 0.00 O ATOM 136 CB PRO A 10 -3.793 0.201 5.777 1.00 0.00 C ATOM 137 CG PRO A 10 -2.557 0.409 4.969 1.00 0.00 C ATOM 138 CD PRO A 10 -1.393 0.081 5.873 1.00 0.00 C ATOM 0 HA PRO A 10 -4.004 -0.925 7.666 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.639 -0.072 5.146 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.074 1.107 6.313 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.557 -0.233 4.088 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.494 1.438 4.614 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.628 -0.492 5.349 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.912 0.984 6.249 1.00 0.00 H new ATOM 146 N CYS A 11 -2.906 -2.653 5.119 1.00 0.00 N ATOM 147 CA CYS A 11 -3.072 -3.926 4.428 1.00 0.00 C ATOM 148 C CYS A 11 -2.419 -5.061 5.211 1.00 0.00 C ATOM 149 O CYS A 11 -1.833 -4.841 6.271 1.00 0.00 O ATOM 150 CB CYS A 11 -2.471 -3.848 3.022 1.00 0.00 C ATOM 151 SG CYS A 11 -3.692 -3.527 1.708 1.00 0.00 S ATOM 0 H CYS A 11 -2.127 -2.089 4.781 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.139 -4.132 4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.718 -3.060 3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.958 -4.785 2.805 1.00 0.00 H new ATOM 156 N ASN A 12 -2.523 -6.275 4.680 1.00 0.00 N ATOM 157 CA ASN A 12 -1.942 -7.446 5.328 1.00 0.00 C ATOM 158 C ASN A 12 -0.475 -7.606 4.943 1.00 0.00 C ATOM 159 O ASN A 12 0.110 -6.729 4.307 1.00 0.00 O ATOM 160 CB ASN A 12 -2.725 -8.706 4.949 1.00 0.00 C ATOM 161 CG ASN A 12 -3.588 -9.214 6.087 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.551 -8.562 6.491 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.245 -10.385 6.612 1.00 0.00 N ATOM 0 H ASN A 12 -3.004 -6.474 3.803 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.002 -7.303 6.407 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.355 -8.493 4.086 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.027 -9.488 4.649 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.788 -10.778 7.381 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.439 -10.892 6.246 1.00 0.00 H new ATOM 170 N ALA A 13 0.113 -8.732 5.333 1.00 0.00 N ATOM 171 CA ALA A 13 1.511 -9.008 5.028 1.00 0.00 C ATOM 172 C ALA A 13 1.662 -9.582 3.624 1.00 0.00 C ATOM 173 O ALA A 13 0.919 -10.479 3.226 1.00 0.00 O ATOM 174 CB ALA A 13 2.097 -9.963 6.057 1.00 0.00 C ATOM 0 H ALA A 13 -0.357 -9.468 5.861 1.00 0.00 H new ATOM 0 HA ALA A 13 2.060 -8.067 5.069 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.142 -10.160 5.817 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.031 -9.515 7.048 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.539 -10.899 6.044 1.00 0.00 H new ATOM 180 N GLY A 14 2.629 -9.058 2.877 1.00 0.00 N ATOM 181 CA GLY A 14 2.859 -9.531 1.524 1.00 0.00 C ATOM 182 C GLY A 14 2.350 -8.560 0.476 1.00 0.00 C ATOM 183 O GLY A 14 2.849 -8.534 -0.649 1.00 0.00 O ATOM 0 H GLY A 14 3.257 -8.315 3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.927 -9.694 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.368 -10.495 1.391 1.00 0.00 H new ATOM 187 N LEU A 15 1.354 -7.760 0.845 1.00 0.00 N ATOM 188 CA LEU A 15 0.778 -6.784 -0.073 1.00 0.00 C ATOM 189 C LEU A 15 1.096 -5.361 0.376 1.00 0.00 C ATOM 190 O LEU A 15 1.062 -5.053 1.567 1.00 0.00 O ATOM 191 CB LEU A 15 -0.737 -6.973 -0.169 1.00 0.00 C ATOM 192 CG LEU A 15 -1.191 -8.378 -0.566 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.418 -9.234 0.671 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.455 -8.312 -1.410 1.00 0.00 C ATOM 0 H LEU A 15 0.930 -7.769 1.772 1.00 0.00 H new ATOM 0 HA LEU A 15 1.220 -6.944 -1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.181 -6.723 0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.131 -6.262 -0.895 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.404 -8.839 -1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.741 -10.231 0.370 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.489 -9.309 1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.187 -8.777 1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.763 -9.321 -1.683 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.249 -7.832 -0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.259 -7.735 -2.314 1.00 0.00 H new ATOM 206 N CYS A 16 1.401 -4.497 -0.587 1.00 0.00 N ATOM 207 CA CYS A 16 1.722 -3.106 -0.290 1.00 0.00 C ATOM 208 C CYS A 16 0.599 -2.182 -0.749 1.00 0.00 C ATOM 209 O CYS A 16 -0.288 -2.594 -1.496 1.00 0.00 O ATOM 210 CB CYS A 16 3.036 -2.707 -0.964 1.00 0.00 C ATOM 211 SG CYS A 16 4.387 -3.905 -0.726 1.00 0.00 S ATOM 0 H CYS A 16 1.433 -4.735 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 16 1.833 -3.006 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.860 -2.581 -2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.351 -1.738 -0.576 1.00 0.00 H new ATOM 216 N CYS A 17 0.642 -0.932 -0.299 1.00 0.00 N ATOM 217 CA CYS A 17 -0.377 0.044 -0.666 1.00 0.00 C ATOM 218 C CYS A 17 0.140 0.996 -1.739 1.00 0.00 C ATOM 219 O CYS A 17 1.171 1.645 -1.563 1.00 0.00 O ATOM 220 CB CYS A 17 -0.824 0.837 0.563 1.00 0.00 C ATOM 221 SG CYS A 17 -2.177 0.053 1.498 1.00 0.00 S ATOM 0 H CYS A 17 1.370 -0.572 0.319 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.232 -0.499 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.031 0.973 1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.143 1.830 0.246 1.00 0.00 H new ATOM 226 N SER A 18 -0.585 1.076 -2.850 1.00 0.00 N ATOM 227 CA SER A 18 -0.200 1.950 -3.950 1.00 0.00 C ATOM 228 C SER A 18 -0.695 3.371 -3.711 1.00 0.00 C ATOM 229 O SER A 18 -1.780 3.578 -3.165 1.00 0.00 O ATOM 230 CB SER A 18 -0.755 1.418 -5.273 1.00 0.00 C ATOM 231 OG SER A 18 -0.489 2.316 -6.337 1.00 0.00 O ATOM 0 H SER A 18 -1.442 0.546 -3.011 1.00 0.00 H new ATOM 0 HA SER A 18 0.889 1.967 -4.004 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.311 0.447 -5.493 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.830 1.264 -5.184 1.00 0.00 H new ATOM 0 HG SER A 18 -0.852 1.952 -7.171 1.00 0.00 H new ATOM 237 N ILE A 19 0.115 4.345 -4.118 1.00 0.00 N ATOM 238 CA ILE A 19 -0.216 5.756 -3.948 1.00 0.00 C ATOM 239 C ILE A 19 -1.639 6.070 -4.403 1.00 0.00 C ATOM 240 O ILE A 19 -2.264 7.008 -3.906 1.00 0.00 O ATOM 241 CB ILE A 19 0.764 6.655 -4.726 1.00 0.00 C ATOM 242 CG1 ILE A 19 0.827 6.226 -6.194 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.146 6.606 -4.093 1.00 0.00 C ATOM 244 CD1 ILE A 19 -0.045 7.061 -7.106 1.00 0.00 C ATOM 0 H ILE A 19 1.013 4.180 -4.572 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.136 5.962 -2.881 1.00 0.00 H new ATOM 0 HB ILE A 19 0.404 7.683 -4.683 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.860 6.286 -6.537 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.525 5.182 -6.272 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.826 7.246 -4.654 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.087 6.955 -3.062 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.517 5.581 -4.108 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.050 6.700 -8.130 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.085 6.982 -6.788 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.271 8.103 -7.058 1.00 0.00 H new ATOM 256 N TYR A 20 -2.145 5.286 -5.348 1.00 0.00 N ATOM 257 CA TYR A 20 -3.495 5.490 -5.864 1.00 0.00 C ATOM 258 C TYR A 20 -4.555 5.085 -4.839 1.00 0.00 C ATOM 259 O TYR A 20 -5.749 5.286 -5.060 1.00 0.00 O ATOM 260 CB TYR A 20 -3.690 4.698 -7.159 1.00 0.00 C ATOM 261 CG TYR A 20 -3.516 5.532 -8.409 1.00 0.00 C ATOM 262 CD1 TYR A 20 -4.406 6.554 -8.714 1.00 0.00 C ATOM 263 CD2 TYR A 20 -2.462 5.296 -9.282 1.00 0.00 C ATOM 264 CE1 TYR A 20 -4.250 7.319 -9.854 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.299 6.057 -10.425 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.195 7.066 -10.706 1.00 0.00 C ATOM 267 OH TYR A 20 -3.037 7.825 -11.842 1.00 0.00 O ATOM 0 H TYR A 20 -1.643 4.505 -5.772 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.615 6.554 -6.069 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.979 3.872 -7.181 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.688 4.259 -7.160 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.233 6.754 -8.049 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.759 4.506 -9.065 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.950 8.111 -10.077 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.474 5.862 -11.094 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.245 7.519 -12.332 1.00 0.00 H new ATOM 277 N GLY A 21 -4.117 4.511 -3.720 1.00 0.00 N ATOM 278 CA GLY A 21 -5.049 4.090 -2.692 1.00 0.00 C ATOM 279 C GLY A 21 -5.533 2.672 -2.910 1.00 0.00 C ATOM 280 O GLY A 21 -6.709 2.371 -2.707 1.00 0.00 O ATOM 0 H GLY A 21 -3.135 4.331 -3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.569 4.163 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.904 4.767 -2.679 1.00 0.00 H new ATOM 284 N TYR A 22 -4.623 1.799 -3.328 1.00 0.00 N ATOM 285 CA TYR A 22 -4.965 0.404 -3.580 1.00 0.00 C ATOM 286 C TYR A 22 -3.937 -0.534 -2.958 1.00 0.00 C ATOM 287 O TYR A 22 -2.965 -0.090 -2.349 1.00 0.00 O ATOM 288 CB TYR A 22 -5.060 0.146 -5.085 1.00 0.00 C ATOM 289 CG TYR A 22 -6.366 0.603 -5.695 1.00 0.00 C ATOM 290 CD1 TYR A 22 -6.632 1.953 -5.881 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.331 -0.317 -6.084 1.00 0.00 C ATOM 292 CE1 TYR A 22 -7.824 2.375 -6.437 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.526 0.097 -6.642 1.00 0.00 C ATOM 294 CZ TYR A 22 -8.768 1.443 -6.816 1.00 0.00 C ATOM 295 OH TYR A 22 -9.956 1.859 -7.371 1.00 0.00 O ATOM 0 H TYR A 22 -3.645 2.032 -3.499 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.933 0.207 -3.119 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.237 0.656 -5.585 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.935 -0.921 -5.271 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.895 2.685 -5.586 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.145 -1.372 -5.948 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.016 3.429 -6.574 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.266 -0.630 -6.940 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.509 1.078 -7.583 1.00 0.00 H new ATOM 305 N CYS A 23 -4.160 -1.834 -3.117 1.00 0.00 N ATOM 306 CA CYS A 23 -3.254 -2.839 -2.574 1.00 0.00 C ATOM 307 C CYS A 23 -2.949 -3.911 -3.614 1.00 0.00 C ATOM 308 O CYS A 23 -3.784 -4.221 -4.463 1.00 0.00 O ATOM 309 CB CYS A 23 -3.859 -3.479 -1.322 1.00 0.00 C ATOM 310 SG CYS A 23 -2.647 -3.830 -0.007 1.00 0.00 S ATOM 0 H CYS A 23 -4.962 -2.217 -3.618 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.321 -2.345 -2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.629 -2.818 -0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.352 -4.409 -1.604 1.00 0.00 H new ATOM 315 N GLY A 24 -1.748 -4.475 -3.542 1.00 0.00 N ATOM 316 CA GLY A 24 -1.357 -5.505 -4.486 1.00 0.00 C ATOM 317 C GLY A 24 0.017 -6.074 -4.192 1.00 0.00 C ATOM 318 O GLY A 24 0.353 -6.338 -3.037 1.00 0.00 O ATOM 0 H GLY A 24 -1.039 -4.238 -2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.092 -6.310 -4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.367 -5.091 -5.494 1.00 0.00 H new ATOM 322 N SER A 25 0.812 -6.265 -5.240 1.00 0.00 N ATOM 323 CA SER A 25 2.157 -6.809 -5.090 1.00 0.00 C ATOM 324 C SER A 25 3.050 -6.384 -6.250 1.00 0.00 C ATOM 325 O SER A 25 2.686 -5.517 -7.046 1.00 0.00 O ATOM 326 CB SER A 25 2.104 -8.336 -5.006 1.00 0.00 C ATOM 327 OG SER A 25 3.245 -8.851 -4.341 1.00 0.00 O ATOM 0 H SER A 25 0.548 -6.051 -6.202 1.00 0.00 H new ATOM 0 HA SER A 25 2.580 -6.414 -4.167 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.202 -8.643 -4.477 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.044 -8.757 -6.010 1.00 0.00 H new ATOM 0 HG SER A 25 3.186 -9.828 -4.299 1.00 0.00 H new ATOM 333 N GLY A 26 4.223 -7.001 -6.338 1.00 0.00 N ATOM 334 CA GLY A 26 5.155 -6.677 -7.402 1.00 0.00 C ATOM 335 C GLY A 26 5.686 -5.262 -7.297 1.00 0.00 C ATOM 336 O GLY A 26 5.443 -4.572 -6.308 1.00 0.00 O ATOM 0 H GLY A 26 4.545 -7.720 -5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.990 -7.378 -7.376 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.661 -6.806 -8.365 1.00 0.00 H new ATOM 340 N ALA A 27 6.415 -4.829 -8.320 1.00 0.00 N ATOM 341 CA ALA A 27 6.985 -3.486 -8.339 1.00 0.00 C ATOM 342 C ALA A 27 5.914 -2.426 -8.592 1.00 0.00 C ATOM 343 O ALA A 27 6.175 -1.230 -8.465 1.00 0.00 O ATOM 344 CB ALA A 27 8.077 -3.395 -9.394 1.00 0.00 C ATOM 0 H ALA A 27 6.625 -5.388 -9.147 1.00 0.00 H new ATOM 0 HA ALA A 27 7.418 -3.292 -7.358 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.495 -2.388 -9.399 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.864 -4.114 -9.166 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.655 -3.618 -10.374 1.00 0.00 H new ATOM 350 N ALA A 28 4.711 -2.866 -8.952 1.00 0.00 N ATOM 351 CA ALA A 28 3.613 -1.945 -9.222 1.00 0.00 C ATOM 352 C ALA A 28 3.013 -1.407 -7.927 1.00 0.00 C ATOM 353 O ALA A 28 2.621 -0.243 -7.850 1.00 0.00 O ATOM 354 CB ALA A 28 2.542 -2.632 -10.056 1.00 0.00 C ATOM 0 H ALA A 28 4.473 -3.852 -9.063 1.00 0.00 H new ATOM 0 HA ALA A 28 4.011 -1.100 -9.784 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.728 -1.933 -10.250 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.972 -2.960 -11.002 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.157 -3.496 -9.514 1.00 0.00 H new ATOM 360 N TYR A 29 2.943 -2.262 -6.914 1.00 0.00 N ATOM 361 CA TYR A 29 2.388 -1.872 -5.622 1.00 0.00 C ATOM 362 C TYR A 29 3.477 -1.800 -4.555 1.00 0.00 C ATOM 363 O TYR A 29 3.358 -1.052 -3.585 1.00 0.00 O ATOM 364 CB TYR A 29 1.301 -2.858 -5.193 1.00 0.00 C ATOM 365 CG TYR A 29 0.078 -2.834 -6.083 1.00 0.00 C ATOM 366 CD1 TYR A 29 0.166 -3.184 -7.424 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.162 -2.458 -5.582 1.00 0.00 C ATOM 368 CE1 TYR A 29 -0.948 -3.161 -8.242 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.281 -2.433 -6.393 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.168 -2.785 -7.722 1.00 0.00 C ATOM 371 OH TYR A 29 -3.280 -2.760 -8.533 1.00 0.00 O ATOM 0 H TYR A 29 3.263 -3.229 -6.961 1.00 0.00 H new ATOM 0 HA TYR A 29 1.949 -0.880 -5.730 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.717 -3.865 -5.188 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.000 -2.632 -4.170 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.120 -3.479 -7.834 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.253 -2.181 -4.542 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.863 -3.436 -9.283 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.238 -2.140 -5.988 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.059 -2.474 -8.011 1.00 0.00 H new ATOM 381 N CYS A 30 4.535 -2.583 -4.738 1.00 0.00 N ATOM 382 CA CYS A 30 5.643 -2.606 -3.788 1.00 0.00 C ATOM 383 C CYS A 30 6.901 -1.999 -4.401 1.00 0.00 C ATOM 384 O CYS A 30 8.018 -2.379 -4.051 1.00 0.00 O ATOM 385 CB CYS A 30 5.924 -4.041 -3.337 1.00 0.00 C ATOM 386 SG CYS A 30 4.514 -4.852 -2.517 1.00 0.00 S ATOM 0 H CYS A 30 4.649 -3.210 -5.535 1.00 0.00 H new ATOM 0 HA CYS A 30 5.358 -2.008 -2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.215 -4.633 -4.205 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.774 -4.036 -2.654 1.00 0.00 H new ATOM 391 N GLY A 31 6.713 -1.054 -5.316 1.00 0.00 N ATOM 392 CA GLY A 31 7.843 -0.411 -5.960 1.00 0.00 C ATOM 393 C GLY A 31 8.040 1.019 -5.495 1.00 0.00 C ATOM 394 O GLY A 31 7.114 1.642 -4.975 1.00 0.00 O ATOM 0 H GLY A 31 5.799 -0.722 -5.623 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.748 -0.984 -5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.696 -0.421 -7.040 1.00 0.00 H new ATOM 398 N ALA A 32 9.249 1.539 -5.682 1.00 0.00 N ATOM 399 CA ALA A 32 9.565 2.903 -5.278 1.00 0.00 C ATOM 400 C ALA A 32 8.875 3.918 -6.183 1.00 0.00 C ATOM 401 O ALA A 32 9.101 3.939 -7.393 1.00 0.00 O ATOM 402 CB ALA A 32 11.070 3.121 -5.289 1.00 0.00 C ATOM 0 H ALA A 32 10.026 1.036 -6.111 1.00 0.00 H new ATOM 0 HA ALA A 32 9.195 3.050 -4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.292 4.144 -4.985 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.543 2.426 -4.596 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.455 2.949 -6.294 1.00 0.00 H new ATOM 408 N GLY A 33 8.033 4.757 -5.590 1.00 0.00 N ATOM 409 CA GLY A 33 7.322 5.763 -6.358 1.00 0.00 C ATOM 410 C GLY A 33 5.842 5.460 -6.480 1.00 0.00 C ATOM 411 O GLY A 33 5.024 6.370 -6.615 1.00 0.00 O ATOM 0 H GLY A 33 7.830 4.759 -4.590 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.453 6.736 -5.885 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.759 5.831 -7.354 1.00 0.00 H new ATOM 415 N ASN A 34 5.497 4.177 -6.433 1.00 0.00 N ATOM 416 CA ASN A 34 4.105 3.754 -6.538 1.00 0.00 C ATOM 417 C ASN A 34 3.578 3.270 -5.190 1.00 0.00 C ATOM 418 O ASN A 34 2.382 3.353 -4.915 1.00 0.00 O ATOM 419 CB ASN A 34 3.965 2.644 -7.582 1.00 0.00 C ATOM 420 CG ASN A 34 3.882 3.185 -8.996 1.00 0.00 C ATOM 421 OD1 ASN A 34 3.352 4.272 -9.227 1.00 0.00 O ATOM 422 ND2 ASN A 34 4.407 2.427 -9.951 1.00 0.00 N ATOM 0 H ASN A 34 6.163 3.412 -6.323 1.00 0.00 H new ATOM 0 HA ASN A 34 3.513 4.614 -6.850 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.816 1.967 -7.505 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.071 2.058 -7.367 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.381 2.739 -10.922 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.837 1.533 -9.714 1.00 0.00 H new ATOM 429 N CYS A 35 4.480 2.764 -4.354 1.00 0.00 N ATOM 430 CA CYS A 35 4.107 2.266 -3.035 1.00 0.00 C ATOM 431 C CYS A 35 4.079 3.399 -2.013 1.00 0.00 C ATOM 432 O CYS A 35 5.125 3.888 -1.587 1.00 0.00 O ATOM 433 CB CYS A 35 5.088 1.182 -2.585 1.00 0.00 C ATOM 434 SG CYS A 35 4.744 0.504 -0.929 1.00 0.00 S ATOM 0 H CYS A 35 5.475 2.688 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 35 3.107 1.839 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.070 0.368 -3.310 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.097 1.594 -2.594 1.00 0.00 H new ATOM 439 N ARG A 36 2.877 3.815 -1.626 1.00 0.00 N ATOM 440 CA ARG A 36 2.722 4.894 -0.655 1.00 0.00 C ATOM 441 C ARG A 36 2.921 4.387 0.774 1.00 0.00 C ATOM 442 O ARG A 36 3.649 4.995 1.559 1.00 0.00 O ATOM 443 CB ARG A 36 1.343 5.544 -0.801 1.00 0.00 C ATOM 444 CG ARG A 36 0.977 6.483 0.341 1.00 0.00 C ATOM 445 CD ARG A 36 0.243 7.715 -0.162 1.00 0.00 C ATOM 446 NE ARG A 36 -1.109 7.399 -0.619 1.00 0.00 N ATOM 447 CZ ARG A 36 -2.082 8.300 -0.736 1.00 0.00 C ATOM 448 NH1 ARG A 36 -1.860 9.573 -0.431 1.00 0.00 N ATOM 449 NH2 ARG A 36 -3.282 7.927 -1.160 1.00 0.00 N ATOM 0 H ARG A 36 1.999 3.424 -1.968 1.00 0.00 H new ATOM 0 HA ARG A 36 3.490 5.641 -0.856 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.312 6.099 -1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.589 4.760 -0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.352 5.955 1.061 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.882 6.787 0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.192 8.457 0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.806 8.164 -0.980 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.319 6.431 -0.863 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.939 9.866 -0.105 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.610 10.258 -0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.459 6.951 -1.396 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.028 8.617 -1.250 1.00 0.00 H new ATOM 463 N CYS A 37 2.269 3.277 1.110 1.00 0.00 N ATOM 464 CA CYS A 37 2.380 2.707 2.449 1.00 0.00 C ATOM 465 C CYS A 37 2.676 1.211 2.391 1.00 0.00 C ATOM 466 O CYS A 37 2.453 0.561 1.370 1.00 0.00 O ATOM 467 CB CYS A 37 1.092 2.954 3.239 1.00 0.00 C ATOM 468 SG CYS A 37 1.250 4.207 4.553 1.00 0.00 S ATOM 0 H CYS A 37 1.661 2.757 0.477 1.00 0.00 H new ATOM 0 HA CYS A 37 3.211 3.199 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.309 3.266 2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.767 2.014 3.686 1.00 0.00 H new ATOM 473 N GLN A 38 3.179 0.673 3.499 1.00 0.00 N ATOM 474 CA GLN A 38 3.506 -0.746 3.584 1.00 0.00 C ATOM 475 C GLN A 38 4.593 -1.113 2.579 1.00 0.00 C ATOM 476 O GLN A 38 4.490 -2.115 1.870 1.00 0.00 O ATOM 477 CB GLN A 38 2.253 -1.595 3.348 1.00 0.00 C ATOM 478 CG GLN A 38 1.964 -2.579 4.471 1.00 0.00 C ATOM 479 CD GLN A 38 2.967 -3.715 4.524 1.00 0.00 C ATOM 480 OE1 GLN A 38 3.625 -4.024 3.531 1.00 0.00 O ATOM 481 NE2 GLN A 38 3.087 -4.344 5.687 1.00 0.00 N ATOM 0 H GLN A 38 3.369 1.200 4.351 1.00 0.00 H new ATOM 0 HA GLN A 38 3.885 -0.951 4.585 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.395 -0.935 3.225 1.00 0.00 H new ATOM 0 HB3 GLN A 38 2.368 -2.146 2.414 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.970 -2.049 5.424 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.963 -2.989 4.341 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.521 -4.054 6.484 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.745 -5.117 5.783 1.00 0.00 H new ATOM 490 N CYS A 39 5.637 -0.294 2.526 1.00 0.00 N ATOM 491 CA CYS A 39 6.748 -0.528 1.610 1.00 0.00 C ATOM 492 C CYS A 39 7.949 -1.106 2.350 1.00 0.00 C ATOM 493 O CYS A 39 8.722 -1.883 1.789 1.00 0.00 O ATOM 494 CB CYS A 39 7.143 0.774 0.910 1.00 0.00 C ATOM 495 SG CYS A 39 5.730 1.763 0.323 1.00 0.00 S ATOM 0 H CYS A 39 5.738 0.538 3.107 1.00 0.00 H new ATOM 0 HA CYS A 39 6.423 -1.250 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.735 1.378 1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.784 0.537 0.061 1.00 0.00 H new