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 -24:sc= 0.152 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.346 X(o=-0.35,f=0) USER MOD Single : A 18 SER OG : rot -142:sc= 0.157 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 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.53 K(o=-1.5,f=-4.2!) USER MOD Single : A 38 GLN : amide:sc= -0.908 K(o=-0.91,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -8.841 2.279 0.736 1.00 0.00 N ATOM 16 CA THR A 2 -8.559 3.157 1.866 1.00 0.00 C ATOM 17 C THR A 2 -7.430 2.590 2.722 1.00 0.00 C ATOM 18 O THR A 2 -7.543 2.511 3.946 1.00 0.00 O ATOM 19 CB THR A 2 -9.816 3.348 2.716 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.378 2.096 3.068 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.892 4.155 2.022 1.00 0.00 C ATOM 0 HA THR A 2 -8.245 4.125 1.476 1.00 0.00 H new ATOM 0 HB THR A 2 -9.487 3.896 3.599 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.105 1.419 2.414 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.755 4.252 2.680 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.506 5.145 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.191 3.649 1.104 1.00 0.00 H new ATOM 29 N CYS A 3 -6.343 2.195 2.069 1.00 0.00 N ATOM 30 CA CYS A 3 -5.193 1.632 2.768 1.00 0.00 C ATOM 31 C CYS A 3 -4.264 2.734 3.268 1.00 0.00 C ATOM 32 O CYS A 3 -3.612 2.587 4.302 1.00 0.00 O ATOM 33 CB CYS A 3 -4.426 0.683 1.846 1.00 0.00 C ATOM 34 SG CYS A 3 -3.907 1.433 0.269 1.00 0.00 S ATOM 0 H CYS A 3 -6.234 2.254 1.057 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.561 1.075 3.630 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.543 0.319 2.371 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.051 -0.185 1.635 1.00 0.00 H new ATOM 39 N ALA A 4 -4.207 3.836 2.527 1.00 0.00 N ATOM 40 CA ALA A 4 -3.355 4.962 2.893 1.00 0.00 C ATOM 41 C ALA A 4 -3.679 5.470 4.293 1.00 0.00 C ATOM 42 O ALA A 4 -2.791 5.632 5.129 1.00 0.00 O ATOM 43 CB ALA A 4 -3.501 6.084 1.877 1.00 0.00 C ATOM 0 H ALA A 4 -4.741 3.973 1.669 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.322 4.616 2.894 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.860 6.918 2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.209 5.722 0.891 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.539 6.417 1.849 1.00 0.00 H new ATOM 49 N SER A 5 -4.957 5.723 4.536 1.00 0.00 N ATOM 50 CA SER A 5 -5.409 6.219 5.832 1.00 0.00 C ATOM 51 C SER A 5 -5.276 5.148 6.913 1.00 0.00 C ATOM 52 O SER A 5 -5.186 5.463 8.099 1.00 0.00 O ATOM 53 CB SER A 5 -6.862 6.690 5.741 1.00 0.00 C ATOM 54 OG SER A 5 -7.038 7.933 6.400 1.00 0.00 O ATOM 0 H SER A 5 -5.702 5.593 3.852 1.00 0.00 H new ATOM 0 HA SER A 5 -4.774 7.061 6.107 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.152 6.785 4.695 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.518 5.943 6.187 1.00 0.00 H new ATOM 0 HG SER A 5 -7.974 8.213 6.326 1.00 0.00 H new ATOM 60 N ARG A 6 -5.268 3.884 6.499 1.00 0.00 N ATOM 61 CA ARG A 6 -5.152 2.776 7.441 1.00 0.00 C ATOM 62 C ARG A 6 -3.745 2.183 7.428 1.00 0.00 C ATOM 63 O ARG A 6 -3.554 1.011 7.755 1.00 0.00 O ATOM 64 CB ARG A 6 -6.179 1.690 7.111 1.00 0.00 C ATOM 65 CG ARG A 6 -6.911 1.156 8.331 1.00 0.00 C ATOM 66 CD ARG A 6 -7.093 -0.351 8.258 1.00 0.00 C ATOM 67 NE ARG A 6 -7.953 -0.852 9.328 1.00 0.00 N ATOM 68 CZ ARG A 6 -9.282 -0.783 9.304 1.00 0.00 C ATOM 69 NH1 ARG A 6 -9.907 -0.236 8.269 1.00 0.00 N ATOM 70 NH2 ARG A 6 -9.989 -1.265 10.317 1.00 0.00 N ATOM 0 H ARG A 6 -5.340 3.603 5.521 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.348 3.165 8.440 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.908 2.092 6.407 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.674 0.864 6.610 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.354 1.413 9.232 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.886 1.637 8.411 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.523 -0.618 7.293 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.119 -0.837 8.318 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.509 -1.280 10.141 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.369 0.135 7.486 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.926 -0.186 8.257 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.514 -1.688 11.114 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.007 -1.212 10.299 1.00 0.00 H new ATOM 84 N CYS A 7 -2.762 2.995 7.052 1.00 0.00 N ATOM 85 CA CYS A 7 -1.377 2.542 7.002 1.00 0.00 C ATOM 86 C CYS A 7 -0.679 2.786 8.342 1.00 0.00 C ATOM 87 O CYS A 7 -1.182 3.535 9.180 1.00 0.00 O ATOM 88 CB CYS A 7 -0.637 3.239 5.846 1.00 0.00 C ATOM 89 SG CYS A 7 0.675 4.412 6.340 1.00 0.00 S ATOM 0 H CYS A 7 -2.899 3.968 6.778 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.362 1.468 6.817 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.194 2.474 5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.369 3.774 5.240 1.00 0.00 H new ATOM 94 N PRO A 8 0.488 2.151 8.570 1.00 0.00 N ATOM 95 CA PRO A 8 1.126 1.251 7.605 1.00 0.00 C ATOM 96 C PRO A 8 0.619 -0.187 7.701 1.00 0.00 C ATOM 97 O PRO A 8 1.299 -1.121 7.274 1.00 0.00 O ATOM 98 CB PRO A 8 2.592 1.324 8.015 1.00 0.00 C ATOM 99 CG PRO A 8 2.557 1.517 9.494 1.00 0.00 C ATOM 100 CD PRO A 8 1.287 2.275 9.803 1.00 0.00 C ATOM 0 HA PRO A 8 0.923 1.542 6.574 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.125 0.412 7.746 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.102 2.150 7.519 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.570 0.557 10.010 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.431 2.073 9.833 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.766 1.849 10.660 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.493 3.318 10.042 1.00 0.00 H new ATOM 108 N ARG A 9 -0.573 -0.363 8.262 1.00 0.00 N ATOM 109 CA ARG A 9 -1.160 -1.692 8.407 1.00 0.00 C ATOM 110 C ARG A 9 -2.613 -1.699 7.933 1.00 0.00 C ATOM 111 O ARG A 9 -3.529 -1.964 8.711 1.00 0.00 O ATOM 112 CB ARG A 9 -1.083 -2.154 9.865 1.00 0.00 C ATOM 113 CG ARG A 9 -1.300 -1.036 10.873 1.00 0.00 C ATOM 114 CD ARG A 9 -2.154 -1.495 12.044 1.00 0.00 C ATOM 115 NE ARG A 9 -2.689 -0.368 12.805 1.00 0.00 N ATOM 116 CZ ARG A 9 -3.195 -0.475 14.031 1.00 0.00 C ATOM 117 NH1 ARG A 9 -3.238 -1.654 14.639 1.00 0.00 N ATOM 118 NH2 ARG A 9 -3.658 0.601 14.652 1.00 0.00 N ATOM 0 H ARG A 9 -1.151 0.396 8.623 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.590 -2.383 7.786 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.830 -2.931 10.031 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.107 -2.607 10.042 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.336 -0.685 11.241 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.781 -0.190 10.381 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.977 -2.107 11.675 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.558 -2.127 12.702 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.674 0.555 12.371 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.882 -2.485 14.166 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.627 -1.729 15.579 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.626 1.510 14.190 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.046 0.520 15.592 1.00 0.00 H new ATOM 132 N PRO A 10 -2.843 -1.399 6.643 1.00 0.00 N ATOM 133 CA PRO A 10 -4.184 -1.365 6.067 1.00 0.00 C ATOM 134 C PRO A 10 -4.653 -2.733 5.578 1.00 0.00 C ATOM 135 O PRO A 10 -5.775 -3.152 5.865 1.00 0.00 O ATOM 136 CB PRO A 10 -4.015 -0.404 4.894 1.00 0.00 C ATOM 137 CG PRO A 10 -2.605 -0.597 4.441 1.00 0.00 C ATOM 138 CD PRO A 10 -1.813 -1.061 5.642 1.00 0.00 C ATOM 0 HA PRO A 10 -4.939 -1.062 6.793 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.721 -0.628 4.095 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.195 0.627 5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.555 -1.333 3.639 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.196 0.333 4.046 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.193 -1.924 5.401 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.145 -0.280 6.005 1.00 0.00 H new ATOM 146 N CYS A 11 -3.793 -3.422 4.835 1.00 0.00 N ATOM 147 CA CYS A 11 -4.127 -4.739 4.304 1.00 0.00 C ATOM 148 C CYS A 11 -3.310 -5.829 4.990 1.00 0.00 C ATOM 149 O CYS A 11 -2.514 -5.552 5.887 1.00 0.00 O ATOM 150 CB CYS A 11 -3.884 -4.779 2.794 1.00 0.00 C ATOM 151 SG CYS A 11 -5.086 -3.814 1.822 1.00 0.00 S ATOM 0 H CYS A 11 -2.861 -3.091 4.587 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.183 -4.924 4.502 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.881 -4.404 2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.911 -5.816 2.460 1.00 0.00 H new ATOM 156 N ASN A 12 -3.514 -7.071 4.561 1.00 0.00 N ATOM 157 CA ASN A 12 -2.797 -8.205 5.131 1.00 0.00 C ATOM 158 C ASN A 12 -1.300 -8.092 4.862 1.00 0.00 C ATOM 159 O ASN A 12 -0.837 -7.111 4.281 1.00 0.00 O ATOM 160 CB ASN A 12 -3.335 -9.516 4.554 1.00 0.00 C ATOM 161 CG ASN A 12 -4.580 -9.997 5.273 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.619 -11.113 5.792 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.606 -9.155 5.307 1.00 0.00 N ATOM 0 H ASN A 12 -4.171 -7.317 3.820 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.955 -8.200 6.210 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.560 -9.379 3.496 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.563 -10.282 4.619 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.471 -9.423 5.777 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.530 -8.240 4.863 1.00 0.00 H new ATOM 170 N ALA A 13 -0.549 -9.102 5.289 1.00 0.00 N ATOM 171 CA ALA A 13 0.895 -9.114 5.094 1.00 0.00 C ATOM 172 C ALA A 13 1.254 -9.547 3.677 1.00 0.00 C ATOM 173 O ALA A 13 0.710 -10.521 3.157 1.00 0.00 O ATOM 174 CB ALA A 13 1.556 -10.031 6.111 1.00 0.00 C ATOM 0 H ALA A 13 -0.917 -9.922 5.772 1.00 0.00 H new ATOM 0 HA ALA A 13 1.265 -8.099 5.240 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.635 -10.031 5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.336 -9.676 7.118 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.172 -11.044 5.991 1.00 0.00 H new ATOM 180 N GLY A 14 2.175 -8.816 3.056 1.00 0.00 N ATOM 181 CA GLY A 14 2.592 -9.140 1.704 1.00 0.00 C ATOM 182 C GLY A 14 2.095 -8.132 0.686 1.00 0.00 C ATOM 183 O GLY A 14 2.701 -7.958 -0.371 1.00 0.00 O ATOM 0 H GLY A 14 2.640 -8.005 3.465 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.680 -9.186 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.222 -10.131 1.440 1.00 0.00 H new ATOM 187 N LEU A 15 0.989 -7.468 1.004 1.00 0.00 N ATOM 188 CA LEU A 15 0.411 -6.473 0.107 1.00 0.00 C ATOM 189 C LEU A 15 0.765 -5.060 0.559 1.00 0.00 C ATOM 190 O LEU A 15 0.709 -4.745 1.748 1.00 0.00 O ATOM 191 CB LEU A 15 -1.109 -6.635 0.044 1.00 0.00 C ATOM 192 CG LEU A 15 -1.593 -8.003 -0.440 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.805 -8.942 0.738 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.875 -7.860 -1.247 1.00 0.00 C ATOM 0 H LEU A 15 0.475 -7.600 1.875 1.00 0.00 H new ATOM 0 HA LEU A 15 0.828 -6.631 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.521 -6.451 1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.514 -5.868 -0.616 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.826 -8.431 -1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.149 -9.910 0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.865 -9.069 1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.553 -8.520 1.410 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.205 -8.843 -1.583 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.649 -7.411 -0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.691 -7.223 -2.112 1.00 0.00 H new ATOM 206 N CYS A 16 1.130 -4.213 -0.398 1.00 0.00 N ATOM 207 CA CYS A 16 1.492 -2.832 -0.099 1.00 0.00 C ATOM 208 C CYS A 16 0.372 -1.878 -0.501 1.00 0.00 C ATOM 209 O CYS A 16 -0.505 -2.232 -1.288 1.00 0.00 O ATOM 210 CB CYS A 16 2.786 -2.454 -0.823 1.00 0.00 C ATOM 211 SG CYS A 16 4.142 -3.649 -0.593 1.00 0.00 S ATOM 0 H CYS A 16 1.183 -4.458 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 16 1.648 -2.747 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.579 -2.357 -1.889 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.114 -1.476 -0.471 1.00 0.00 H new ATOM 216 N CYS A 17 0.408 -0.667 0.045 1.00 0.00 N ATOM 217 CA CYS A 17 -0.606 0.338 -0.258 1.00 0.00 C ATOM 218 C CYS A 17 -0.113 1.301 -1.333 1.00 0.00 C ATOM 219 O CYS A 17 0.732 2.157 -1.072 1.00 0.00 O ATOM 220 CB CYS A 17 -0.978 1.113 1.009 1.00 0.00 C ATOM 221 SG CYS A 17 -2.206 2.434 0.743 1.00 0.00 S ATOM 0 H CYS A 17 1.127 -0.357 0.699 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.491 -0.175 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.368 0.413 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.074 1.552 1.431 1.00 0.00 H new ATOM 226 N SER A 18 -0.648 1.156 -2.541 1.00 0.00 N ATOM 227 CA SER A 18 -0.264 2.015 -3.655 1.00 0.00 C ATOM 228 C SER A 18 -0.723 3.449 -3.417 1.00 0.00 C ATOM 229 O SER A 18 -1.823 3.684 -2.914 1.00 0.00 O ATOM 230 CB SER A 18 -0.857 1.486 -4.962 1.00 0.00 C ATOM 231 OG SER A 18 -2.226 1.153 -4.805 1.00 0.00 O ATOM 0 H SER A 18 -1.349 0.452 -2.773 1.00 0.00 H new ATOM 0 HA SER A 18 0.823 2.008 -3.730 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.750 2.238 -5.744 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.301 0.607 -5.287 1.00 0.00 H new ATOM 0 HG SER A 18 -2.426 0.342 -5.318 1.00 0.00 H new ATOM 237 N ILE A 19 0.133 4.404 -3.778 1.00 0.00 N ATOM 238 CA ILE A 19 -0.166 5.822 -3.605 1.00 0.00 C ATOM 239 C ILE A 19 -1.565 6.171 -4.104 1.00 0.00 C ATOM 240 O ILE A 19 -2.233 7.043 -3.547 1.00 0.00 O ATOM 241 CB ILE A 19 0.861 6.705 -4.340 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.045 6.222 -5.780 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.190 6.700 -3.599 1.00 0.00 C ATOM 244 CD1 ILE A 19 1.585 7.286 -6.710 1.00 0.00 C ATOM 0 H ILE A 19 1.045 4.218 -4.195 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.113 6.019 -2.534 1.00 0.00 H new ATOM 0 HB ILE A 19 0.486 7.728 -4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.723 5.369 -5.785 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.087 5.870 -6.162 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.905 7.328 -4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.046 7.088 -2.590 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.572 5.681 -3.545 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.690 6.873 -7.713 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.896 8.131 -6.735 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.558 7.622 -6.352 1.00 0.00 H new ATOM 256 N TYR A 20 -2.004 5.486 -5.154 1.00 0.00 N ATOM 257 CA TYR A 20 -3.325 5.727 -5.724 1.00 0.00 C ATOM 258 C TYR A 20 -4.425 5.428 -4.707 1.00 0.00 C ATOM 259 O TYR A 20 -5.565 5.863 -4.868 1.00 0.00 O ATOM 260 CB TYR A 20 -3.525 4.874 -6.978 1.00 0.00 C ATOM 261 CG TYR A 20 -3.247 5.616 -8.266 1.00 0.00 C ATOM 262 CD1 TYR A 20 -4.081 6.643 -8.692 1.00 0.00 C ATOM 263 CD2 TYR A 20 -2.152 5.290 -9.056 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.831 7.323 -9.869 1.00 0.00 C ATOM 265 CE2 TYR A 20 -1.895 5.966 -10.234 1.00 0.00 C ATOM 266 CZ TYR A 20 -2.737 6.981 -10.636 1.00 0.00 C ATOM 267 OH TYR A 20 -2.484 7.656 -11.808 1.00 0.00 O ATOM 0 H TYR A 20 -1.466 4.760 -5.627 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.388 6.781 -5.996 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.872 4.003 -6.922 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.550 4.504 -6.996 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.938 6.914 -8.094 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.490 4.495 -8.745 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.489 8.118 -10.187 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.039 5.700 -10.836 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.676 7.293 -12.227 1.00 0.00 H new ATOM 277 N GLY A 21 -4.079 4.680 -3.664 1.00 0.00 N ATOM 278 CA GLY A 21 -5.049 4.335 -2.644 1.00 0.00 C ATOM 279 C GLY A 21 -5.594 2.934 -2.827 1.00 0.00 C ATOM 280 O GLY A 21 -6.795 2.704 -2.694 1.00 0.00 O ATOM 0 H GLY A 21 -3.143 4.307 -3.508 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.586 4.418 -1.661 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.872 5.050 -2.670 1.00 0.00 H new ATOM 284 N TYR A 22 -4.706 1.996 -3.141 1.00 0.00 N ATOM 285 CA TYR A 22 -5.105 0.610 -3.351 1.00 0.00 C ATOM 286 C TYR A 22 -4.108 -0.353 -2.712 1.00 0.00 C ATOM 287 O TYR A 22 -3.083 0.063 -2.174 1.00 0.00 O ATOM 288 CB TYR A 22 -5.228 0.318 -4.848 1.00 0.00 C ATOM 289 CG TYR A 22 -6.657 0.245 -5.336 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.504 -0.771 -4.912 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.158 1.191 -6.222 1.00 0.00 C ATOM 292 CE1 TYR A 22 -8.810 -0.843 -5.356 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.464 1.126 -6.670 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.285 0.108 -6.235 1.00 0.00 C ATOM 295 OH TYR A 22 -10.585 0.039 -6.680 1.00 0.00 O ATOM 0 H TYR A 22 -3.708 2.170 -3.255 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.074 0.462 -2.875 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.702 1.093 -5.405 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.729 -0.626 -5.067 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.135 -1.517 -4.224 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.517 1.989 -6.566 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.456 -1.640 -5.017 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.839 1.869 -7.358 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.761 0.784 -7.292 1.00 0.00 H new ATOM 305 N CYS A 23 -4.418 -1.644 -2.779 1.00 0.00 N ATOM 306 CA CYS A 23 -3.553 -2.672 -2.212 1.00 0.00 C ATOM 307 C CYS A 23 -3.131 -3.674 -3.281 1.00 0.00 C ATOM 308 O CYS A 23 -3.943 -4.096 -4.105 1.00 0.00 O ATOM 309 CB CYS A 23 -4.266 -3.397 -1.069 1.00 0.00 C ATOM 310 SG CYS A 23 -3.926 -2.703 0.581 1.00 0.00 S ATOM 0 H CYS A 23 -5.264 -2.003 -3.221 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.660 -2.185 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.341 -3.368 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.970 -4.446 -1.078 1.00 0.00 H new ATOM 315 N GLY A 24 -1.857 -4.052 -3.263 1.00 0.00 N ATOM 316 CA GLY A 24 -1.353 -5.002 -4.237 1.00 0.00 C ATOM 317 C GLY A 24 0.030 -5.515 -3.887 1.00 0.00 C ATOM 318 O GLY A 24 0.448 -5.453 -2.731 1.00 0.00 O ATOM 0 H GLY A 24 -1.165 -3.718 -2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.042 -5.844 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.324 -4.530 -5.219 1.00 0.00 H new ATOM 322 N SER A 25 0.741 -6.024 -4.887 1.00 0.00 N ATOM 323 CA SER A 25 2.084 -6.553 -4.680 1.00 0.00 C ATOM 324 C SER A 25 2.991 -6.220 -5.859 1.00 0.00 C ATOM 325 O SER A 25 2.645 -5.404 -6.714 1.00 0.00 O ATOM 326 CB SER A 25 2.029 -8.068 -4.474 1.00 0.00 C ATOM 327 OG SER A 25 1.900 -8.747 -5.712 1.00 0.00 O ATOM 0 H SER A 25 0.409 -6.081 -5.850 1.00 0.00 H new ATOM 0 HA SER A 25 2.498 -6.085 -3.787 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.933 -8.402 -3.965 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.188 -8.320 -3.828 1.00 0.00 H new ATOM 0 HG SER A 25 1.869 -9.714 -5.553 1.00 0.00 H new ATOM 333 N GLY A 26 4.156 -6.857 -5.894 1.00 0.00 N ATOM 334 CA GLY A 26 5.101 -6.621 -6.969 1.00 0.00 C ATOM 335 C GLY A 26 5.614 -5.195 -6.988 1.00 0.00 C ATOM 336 O GLY A 26 5.377 -4.431 -6.053 1.00 0.00 O ATOM 0 H GLY A 26 4.463 -7.534 -5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.943 -7.305 -6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.624 -6.845 -7.923 1.00 0.00 H new ATOM 340 N ALA A 27 6.318 -4.837 -8.056 1.00 0.00 N ATOM 341 CA ALA A 27 6.866 -3.493 -8.193 1.00 0.00 C ATOM 342 C ALA A 27 5.785 -2.481 -8.573 1.00 0.00 C ATOM 343 O ALA A 27 6.049 -1.281 -8.646 1.00 0.00 O ATOM 344 CB ALA A 27 7.983 -3.484 -9.224 1.00 0.00 C ATOM 0 H ALA A 27 6.522 -5.458 -8.839 1.00 0.00 H new ATOM 0 HA ALA A 27 7.271 -3.198 -7.225 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.384 -2.475 -9.317 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.776 -4.162 -8.907 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.591 -3.809 -10.188 1.00 0.00 H new ATOM 350 N ALA A 28 4.570 -2.966 -8.816 1.00 0.00 N ATOM 351 CA ALA A 28 3.463 -2.095 -9.187 1.00 0.00 C ATOM 352 C ALA A 28 2.878 -1.395 -7.966 1.00 0.00 C ATOM 353 O ALA A 28 2.491 -0.228 -8.034 1.00 0.00 O ATOM 354 CB ALA A 28 2.385 -2.890 -9.909 1.00 0.00 C ATOM 0 H ALA A 28 4.329 -3.956 -8.762 1.00 0.00 H new ATOM 0 HA ALA A 28 3.848 -1.329 -9.860 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.564 -2.227 -10.180 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.804 -3.336 -10.811 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.013 -3.678 -9.254 1.00 0.00 H new ATOM 360 N TYR A 29 2.813 -2.115 -6.852 1.00 0.00 N ATOM 361 CA TYR A 29 2.269 -1.561 -5.616 1.00 0.00 C ATOM 362 C TYR A 29 3.350 -1.414 -4.549 1.00 0.00 C ATOM 363 O TYR A 29 3.258 -0.551 -3.676 1.00 0.00 O ATOM 364 CB TYR A 29 1.139 -2.448 -5.092 1.00 0.00 C ATOM 365 CG TYR A 29 -0.030 -2.565 -6.044 1.00 0.00 C ATOM 366 CD1 TYR A 29 0.022 -3.423 -7.135 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.186 -1.819 -5.851 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.044 -3.534 -8.007 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.256 -1.924 -6.718 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.181 -2.782 -7.794 1.00 0.00 C ATOM 371 OH TYR A 29 -3.245 -2.890 -8.660 1.00 0.00 O ATOM 0 H TYR A 29 3.129 -3.082 -6.778 1.00 0.00 H new ATOM 0 HA TYR A 29 1.876 -0.569 -5.840 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.534 -3.444 -4.891 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.785 -2.047 -4.142 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.910 -4.013 -7.305 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.249 -1.146 -5.009 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.988 -4.206 -8.851 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.147 -1.337 -6.554 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.966 -2.295 -8.368 1.00 0.00 H new ATOM 381 N CYS A 30 4.371 -2.262 -4.618 1.00 0.00 N ATOM 382 CA CYS A 30 5.463 -2.221 -3.651 1.00 0.00 C ATOM 383 C CYS A 30 6.715 -1.591 -4.256 1.00 0.00 C ATOM 384 O CYS A 30 7.575 -1.085 -3.534 1.00 0.00 O ATOM 385 CB CYS A 30 5.780 -3.631 -3.148 1.00 0.00 C ATOM 386 SG CYS A 30 4.353 -4.501 -2.424 1.00 0.00 S ATOM 0 H CYS A 30 4.465 -2.985 -5.332 1.00 0.00 H new ATOM 0 HA CYS A 30 5.142 -1.604 -2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.170 -4.222 -3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.571 -3.569 -2.401 1.00 0.00 H new ATOM 391 N GLY A 31 6.813 -1.625 -5.581 1.00 0.00 N ATOM 392 CA GLY A 31 7.967 -1.055 -6.254 1.00 0.00 C ATOM 393 C GLY A 31 8.167 0.412 -5.927 1.00 0.00 C ATOM 394 O GLY A 31 7.220 1.110 -5.565 1.00 0.00 O ATOM 0 H GLY A 31 6.115 -2.036 -6.201 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.860 -1.612 -5.970 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.848 -1.170 -7.331 1.00 0.00 H new ATOM 398 N ALA A 32 9.405 0.879 -6.055 1.00 0.00 N ATOM 399 CA ALA A 32 9.731 2.271 -5.772 1.00 0.00 C ATOM 400 C ALA A 32 8.916 3.216 -6.649 1.00 0.00 C ATOM 401 O ALA A 32 8.614 2.904 -7.801 1.00 0.00 O ATOM 402 CB ALA A 32 11.219 2.514 -5.971 1.00 0.00 C ATOM 0 H ALA A 32 10.199 0.313 -6.353 1.00 0.00 H new ATOM 0 HA ALA A 32 9.476 2.474 -4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.449 3.558 -5.756 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.786 1.871 -5.297 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.490 2.287 -7.002 1.00 0.00 H new ATOM 408 N GLY A 33 8.563 4.371 -6.096 1.00 0.00 N ATOM 409 CA GLY A 33 7.786 5.343 -6.843 1.00 0.00 C ATOM 410 C GLY A 33 6.412 4.823 -7.218 1.00 0.00 C ATOM 411 O GLY A 33 5.828 5.254 -8.212 1.00 0.00 O ATOM 0 H GLY A 33 8.801 4.652 -5.145 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.678 6.251 -6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.327 5.617 -7.749 1.00 0.00 H new ATOM 415 N ASN A 34 5.895 3.892 -6.422 1.00 0.00 N ATOM 416 CA ASN A 34 4.582 3.310 -6.676 1.00 0.00 C ATOM 417 C ASN A 34 4.016 2.670 -5.412 1.00 0.00 C ATOM 418 O ASN A 34 3.267 1.695 -5.481 1.00 0.00 O ATOM 419 CB ASN A 34 4.671 2.265 -7.790 1.00 0.00 C ATOM 420 CG ASN A 34 4.547 2.877 -9.171 1.00 0.00 C ATOM 421 OD1 ASN A 34 4.011 3.974 -9.331 1.00 0.00 O ATOM 422 ND2 ASN A 34 5.042 2.167 -10.178 1.00 0.00 N ATOM 0 H ASN A 34 6.366 3.524 -5.595 1.00 0.00 H new ATOM 0 HA ASN A 34 3.913 4.111 -6.989 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.622 1.738 -7.714 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.884 1.524 -7.652 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.987 2.526 -11.131 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.478 1.262 -9.998 1.00 0.00 H new ATOM 429 N CYS A 35 4.379 3.223 -4.259 1.00 0.00 N ATOM 430 CA CYS A 35 3.908 2.702 -2.981 1.00 0.00 C ATOM 431 C CYS A 35 3.767 3.820 -1.954 1.00 0.00 C ATOM 432 O CYS A 35 4.714 4.565 -1.699 1.00 0.00 O ATOM 433 CB CYS A 35 4.871 1.635 -2.459 1.00 0.00 C ATOM 434 SG CYS A 35 6.555 2.251 -2.134 1.00 0.00 S ATOM 0 H CYS A 35 4.997 4.031 -4.184 1.00 0.00 H new ATOM 0 HA CYS A 35 2.927 2.254 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.466 1.213 -1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.926 0.824 -3.185 1.00 0.00 H new ATOM 439 N ARG A 36 2.581 3.930 -1.365 1.00 0.00 N ATOM 440 CA ARG A 36 2.319 4.956 -0.363 1.00 0.00 C ATOM 441 C ARG A 36 2.874 4.542 0.996 1.00 0.00 C ATOM 442 O ARG A 36 3.702 5.241 1.580 1.00 0.00 O ATOM 443 CB ARG A 36 0.817 5.221 -0.250 1.00 0.00 C ATOM 444 CG ARG A 36 0.470 6.698 -0.178 1.00 0.00 C ATOM 445 CD ARG A 36 -1.024 6.929 -0.327 1.00 0.00 C ATOM 446 NE ARG A 36 -1.315 8.054 -1.210 1.00 0.00 N ATOM 447 CZ ARG A 36 -1.258 9.329 -0.830 1.00 0.00 C ATOM 448 NH1 ARG A 36 -0.915 9.645 0.413 1.00 0.00 N ATOM 449 NH2 ARG A 36 -1.542 10.292 -1.698 1.00 0.00 N ATOM 0 H ARG A 36 1.787 3.322 -1.564 1.00 0.00 H new ATOM 0 HA ARG A 36 2.819 5.871 -0.680 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.312 4.778 -1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.433 4.721 0.639 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.809 7.106 0.774 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.002 7.236 -0.963 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.493 6.027 -0.721 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.462 7.114 0.654 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.577 7.852 -2.175 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.693 8.909 1.084 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.873 10.624 0.697 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.804 10.055 -2.655 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.499 11.269 -1.408 1.00 0.00 H new ATOM 463 N CYS A 37 2.408 3.402 1.494 1.00 0.00 N ATOM 464 CA CYS A 37 2.852 2.891 2.785 1.00 0.00 C ATOM 465 C CYS A 37 3.235 1.418 2.684 1.00 0.00 C ATOM 466 O CYS A 37 2.955 0.760 1.682 1.00 0.00 O ATOM 467 CB CYS A 37 1.752 3.074 3.832 1.00 0.00 C ATOM 468 SG CYS A 37 2.346 3.685 5.443 1.00 0.00 S ATOM 0 H CYS A 37 1.722 2.813 1.022 1.00 0.00 H new ATOM 0 HA CYS A 37 3.733 3.456 3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.009 3.771 3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.247 2.120 3.982 1.00 0.00 H new ATOM 473 N GLN A 38 3.876 0.907 3.731 1.00 0.00 N ATOM 474 CA GLN A 38 4.298 -0.489 3.764 1.00 0.00 C ATOM 475 C GLN A 38 5.314 -0.774 2.663 1.00 0.00 C ATOM 476 O GLN A 38 5.205 -1.766 1.941 1.00 0.00 O ATOM 477 CB GLN A 38 3.089 -1.416 3.616 1.00 0.00 C ATOM 478 CG GLN A 38 3.177 -2.669 4.471 1.00 0.00 C ATOM 479 CD GLN A 38 1.922 -3.516 4.393 1.00 0.00 C ATOM 480 OE1 GLN A 38 0.978 -3.183 3.676 1.00 0.00 O ATOM 481 NE2 GLN A 38 1.905 -4.618 5.134 1.00 0.00 N ATOM 0 H GLN A 38 4.114 1.439 4.568 1.00 0.00 H new ATOM 0 HA GLN A 38 4.771 -0.677 4.728 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.186 -0.867 3.882 1.00 0.00 H new ATOM 0 HB3 GLN A 38 2.989 -1.706 2.570 1.00 0.00 H new ATOM 0 HG2 GLN A 38 4.033 -3.263 4.151 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.356 -2.385 5.508 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.710 -4.855 5.714 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.087 -5.227 5.123 1.00 0.00 H new ATOM 490 N CYS A 39 6.303 0.104 2.542 1.00 0.00 N ATOM 491 CA CYS A 39 7.343 -0.049 1.531 1.00 0.00 C ATOM 492 C CYS A 39 8.715 -0.202 2.178 1.00 0.00 C ATOM 493 O CYS A 39 9.549 -0.979 1.713 1.00 0.00 O ATOM 494 CB CYS A 39 7.341 1.152 0.583 1.00 0.00 C ATOM 495 SG CYS A 39 7.462 0.706 -1.180 1.00 0.00 S ATOM 0 H CYS A 39 6.407 0.930 3.132 1.00 0.00 H new ATOM 0 HA CYS A 39 7.131 -0.953 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.427 1.724 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.175 1.806 0.840 1.00 0.00 H new