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 -61:sc= 1.06 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0509 X(o=-0.051,f=-0.026) USER MOD Single : A 18 SER OG : rot -127:sc= 0.717 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= -2.09 K(o=-2.1,f=-3.2!) USER MOD Single : A 38 GLN : amide:sc= -0.246 X(o=-0.25,f=0.0018) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -9.382 3.008 1.112 1.00 0.00 N ATOM 16 CA THR A 2 -9.005 3.639 2.371 1.00 0.00 C ATOM 17 C THR A 2 -7.654 3.121 2.855 1.00 0.00 C ATOM 18 O THR A 2 -7.421 2.988 4.057 1.00 0.00 O ATOM 19 CB THR A 2 -10.074 3.385 3.431 1.00 0.00 C ATOM 20 OG1 THR A 2 -9.637 3.822 4.706 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.452 1.929 3.548 1.00 0.00 C ATOM 0 HA THR A 2 -8.921 4.713 2.202 1.00 0.00 H new ATOM 0 HB THR A 2 -10.947 3.950 3.105 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.832 3.326 4.963 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.215 1.812 4.317 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.842 1.576 2.593 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.572 1.345 3.818 1.00 0.00 H new ATOM 29 N CYS A 3 -6.767 2.830 1.910 1.00 0.00 N ATOM 30 CA CYS A 3 -5.438 2.325 2.237 1.00 0.00 C ATOM 31 C CYS A 3 -4.628 3.371 2.996 1.00 0.00 C ATOM 32 O CYS A 3 -4.016 3.072 4.021 1.00 0.00 O ATOM 33 CB CYS A 3 -4.698 1.916 0.962 1.00 0.00 C ATOM 34 SG CYS A 3 -3.336 0.739 1.239 1.00 0.00 S ATOM 0 H CYS A 3 -6.944 2.935 0.911 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.557 1.451 2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.411 1.473 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.299 2.810 0.483 1.00 0.00 H new ATOM 39 N ALA A 4 -4.628 4.598 2.487 1.00 0.00 N ATOM 40 CA ALA A 4 -3.892 5.686 3.120 1.00 0.00 C ATOM 41 C ALA A 4 -4.475 6.021 4.487 1.00 0.00 C ATOM 42 O ALA A 4 -3.744 6.334 5.427 1.00 0.00 O ATOM 43 CB ALA A 4 -3.896 6.916 2.225 1.00 0.00 C ATOM 0 H ALA A 4 -5.129 4.864 1.639 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.862 5.359 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.343 7.721 2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.424 6.674 1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.923 7.236 2.051 1.00 0.00 H new ATOM 49 N SER A 5 -5.797 5.953 4.591 1.00 0.00 N ATOM 50 CA SER A 5 -6.483 6.250 5.844 1.00 0.00 C ATOM 51 C SER A 5 -6.206 5.173 6.891 1.00 0.00 C ATOM 52 O SER A 5 -6.328 5.419 8.092 1.00 0.00 O ATOM 53 CB SER A 5 -7.991 6.373 5.607 1.00 0.00 C ATOM 54 OG SER A 5 -8.392 7.732 5.576 1.00 0.00 O ATOM 0 H SER A 5 -6.416 5.695 3.823 1.00 0.00 H new ATOM 0 HA SER A 5 -6.101 7.199 6.220 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.255 5.891 4.666 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.530 5.849 6.396 1.00 0.00 H new ATOM 0 HG SER A 5 -9.358 7.784 5.422 1.00 0.00 H new ATOM 60 N ARG A 6 -5.836 3.981 6.432 1.00 0.00 N ATOM 61 CA ARG A 6 -5.546 2.873 7.335 1.00 0.00 C ATOM 62 C ARG A 6 -4.044 2.615 7.422 1.00 0.00 C ATOM 63 O ARG A 6 -3.611 1.490 7.671 1.00 0.00 O ATOM 64 CB ARG A 6 -6.272 1.608 6.871 1.00 0.00 C ATOM 65 CG ARG A 6 -7.153 0.984 7.943 1.00 0.00 C ATOM 66 CD ARG A 6 -6.557 -0.308 8.482 1.00 0.00 C ATOM 67 NE ARG A 6 -6.386 -0.268 9.932 1.00 0.00 N ATOM 68 CZ ARG A 6 -7.395 -0.326 10.799 1.00 0.00 C ATOM 69 NH1 ARG A 6 -8.646 -0.430 10.368 1.00 0.00 N ATOM 70 NH2 ARG A 6 -7.151 -0.280 12.102 1.00 0.00 N ATOM 0 H ARG A 6 -5.730 3.758 5.442 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.903 3.144 8.329 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.886 1.849 6.003 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.534 0.874 6.546 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.287 1.692 8.761 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.142 0.784 7.530 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.204 -1.144 8.216 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.592 -0.488 8.008 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.439 -0.191 10.302 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.839 -0.466 9.367 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.414 -0.474 11.038 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.191 -0.200 12.439 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.923 -0.324 12.767 1.00 0.00 H new ATOM 84 N CYS A 7 -3.254 3.664 7.215 1.00 0.00 N ATOM 85 CA CYS A 7 -1.800 3.551 7.272 1.00 0.00 C ATOM 86 C CYS A 7 -1.310 3.581 8.720 1.00 0.00 C ATOM 87 O CYS A 7 -2.043 3.991 9.620 1.00 0.00 O ATOM 88 CB CYS A 7 -1.151 4.686 6.476 1.00 0.00 C ATOM 89 SG CYS A 7 -0.875 4.297 4.717 1.00 0.00 S ATOM 0 H CYS A 7 -3.596 4.602 7.006 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.513 2.597 6.830 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.782 5.572 6.547 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.195 4.938 6.936 1.00 0.00 H new ATOM 94 N PRO A 8 -0.061 3.141 8.969 1.00 0.00 N ATOM 95 CA PRO A 8 0.846 2.645 7.935 1.00 0.00 C ATOM 96 C PRO A 8 0.710 1.142 7.699 1.00 0.00 C ATOM 97 O PRO A 8 1.566 0.528 7.061 1.00 0.00 O ATOM 98 CB PRO A 8 2.212 2.968 8.528 1.00 0.00 C ATOM 99 CG PRO A 8 2.028 2.816 10.003 1.00 0.00 C ATOM 100 CD PRO A 8 0.571 3.101 10.299 1.00 0.00 C ATOM 0 HA PRO A 8 0.652 3.093 6.960 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.978 2.290 8.152 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.527 3.979 8.270 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.297 1.809 10.323 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.674 3.506 10.545 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.132 2.325 10.926 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.448 4.046 10.828 1.00 0.00 H new ATOM 108 N ARG A 9 -0.365 0.552 8.215 1.00 0.00 N ATOM 109 CA ARG A 9 -0.600 -0.879 8.054 1.00 0.00 C ATOM 110 C ARG A 9 -2.010 -1.146 7.532 1.00 0.00 C ATOM 111 O ARG A 9 -2.827 -1.767 8.212 1.00 0.00 O ATOM 112 CB ARG A 9 -0.387 -1.605 9.385 1.00 0.00 C ATOM 113 CG ARG A 9 -1.176 -1.007 10.539 1.00 0.00 C ATOM 114 CD ARG A 9 -0.288 -0.739 11.744 1.00 0.00 C ATOM 115 NE ARG A 9 -1.024 -0.843 13.002 1.00 0.00 N ATOM 116 CZ ARG A 9 -0.443 -0.902 14.198 1.00 0.00 C ATOM 117 NH1 ARG A 9 0.879 -0.865 14.304 1.00 0.00 N ATOM 118 NH2 ARG A 9 -1.187 -0.996 15.292 1.00 0.00 N ATOM 0 H ARG A 9 -1.085 1.041 8.747 1.00 0.00 H new ATOM 0 HA ARG A 9 0.114 -1.259 7.323 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.669 -2.651 9.267 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.674 -1.586 9.633 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.644 -0.077 10.217 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.979 -1.687 10.822 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.540 -1.448 11.749 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.146 0.257 11.660 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.043 -0.872 12.961 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.456 -0.791 13.466 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.318 -0.911 15.223 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.204 -1.023 15.216 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.742 -1.041 16.209 1.00 0.00 H new ATOM 132 N PRO A 10 -2.315 -0.675 6.311 1.00 0.00 N ATOM 133 CA PRO A 10 -3.628 -0.861 5.698 1.00 0.00 C ATOM 134 C PRO A 10 -3.761 -2.208 4.997 1.00 0.00 C ATOM 135 O PRO A 10 -4.776 -2.891 5.130 1.00 0.00 O ATOM 136 CB PRO A 10 -3.686 0.278 4.686 1.00 0.00 C ATOM 137 CG PRO A 10 -2.270 0.469 4.255 1.00 0.00 C ATOM 138 CD PRO A 10 -1.403 0.081 5.430 1.00 0.00 C ATOM 0 HA PRO A 10 -4.434 -0.851 6.432 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.327 0.026 3.841 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.090 1.186 5.133 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.043 -0.149 3.386 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.090 1.504 3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.555 -0.528 5.117 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.997 0.958 5.934 1.00 0.00 H new ATOM 146 N CYS A 11 -2.729 -2.586 4.249 1.00 0.00 N ATOM 147 CA CYS A 11 -2.731 -3.851 3.526 1.00 0.00 C ATOM 148 C CYS A 11 -2.335 -5.003 4.444 1.00 0.00 C ATOM 149 O CYS A 11 -1.640 -4.806 5.440 1.00 0.00 O ATOM 150 CB CYS A 11 -1.777 -3.784 2.333 1.00 0.00 C ATOM 151 SG CYS A 11 -2.088 -2.381 1.213 1.00 0.00 S ATOM 0 H CYS A 11 -1.880 -2.033 4.128 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.743 -4.030 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.754 -3.721 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.854 -4.712 1.766 1.00 0.00 H new ATOM 156 N ASN A 12 -2.783 -6.206 4.100 1.00 0.00 N ATOM 157 CA ASN A 12 -2.474 -7.390 4.892 1.00 0.00 C ATOM 158 C ASN A 12 -1.014 -7.792 4.719 1.00 0.00 C ATOM 159 O ASN A 12 -0.223 -7.058 4.126 1.00 0.00 O ATOM 160 CB ASN A 12 -3.388 -8.550 4.491 1.00 0.00 C ATOM 161 CG ASN A 12 -4.845 -8.139 4.418 1.00 0.00 C ATOM 162 OD1 ASN A 12 -5.528 -8.401 3.427 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.330 -7.488 5.470 1.00 0.00 N ATOM 0 H ASN A 12 -3.361 -6.386 3.279 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.644 -7.151 5.942 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.074 -8.938 3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.278 -9.361 5.211 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.304 -7.184 5.477 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.729 -7.292 6.270 1.00 0.00 H new ATOM 170 N ALA A 13 -0.662 -8.962 5.241 1.00 0.00 N ATOM 171 CA ALA A 13 0.704 -9.461 5.145 1.00 0.00 C ATOM 172 C ALA A 13 0.953 -10.120 3.793 1.00 0.00 C ATOM 173 O ALA A 13 0.286 -11.089 3.431 1.00 0.00 O ATOM 174 CB ALA A 13 0.988 -10.441 6.273 1.00 0.00 C ATOM 0 H ALA A 13 -1.304 -9.582 5.735 1.00 0.00 H new ATOM 0 HA ALA A 13 1.382 -8.613 5.237 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.012 -10.806 6.189 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.859 -9.939 7.232 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.297 -11.281 6.208 1.00 0.00 H new ATOM 180 N GLY A 14 1.919 -9.588 3.051 1.00 0.00 N ATOM 181 CA GLY A 14 2.240 -10.137 1.747 1.00 0.00 C ATOM 182 C GLY A 14 1.972 -9.160 0.616 1.00 0.00 C ATOM 183 O GLY A 14 2.397 -9.385 -0.517 1.00 0.00 O ATOM 0 H GLY A 14 2.485 -8.787 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.290 -10.428 1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.656 -11.043 1.585 1.00 0.00 H new ATOM 187 N LEU A 15 1.266 -8.074 0.920 1.00 0.00 N ATOM 188 CA LEU A 15 0.946 -7.066 -0.085 1.00 0.00 C ATOM 189 C LEU A 15 1.201 -5.660 0.451 1.00 0.00 C ATOM 190 O LEU A 15 0.903 -5.362 1.607 1.00 0.00 O ATOM 191 CB LEU A 15 -0.512 -7.197 -0.539 1.00 0.00 C ATOM 192 CG LEU A 15 -1.440 -7.898 0.454 1.00 0.00 C ATOM 193 CD1 LEU A 15 -2.780 -7.182 0.536 1.00 0.00 C ATOM 194 CD2 LEU A 15 -1.635 -9.356 0.064 1.00 0.00 C ATOM 0 H LEU A 15 0.906 -7.870 1.852 1.00 0.00 H new ATOM 0 HA LEU A 15 1.597 -7.233 -0.943 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.905 -6.200 -0.738 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.535 -7.743 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.975 -7.864 1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.425 -7.697 1.248 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.624 -6.155 0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.252 -7.181 -0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.298 -9.839 0.782 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.076 -9.411 -0.931 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.671 -9.864 0.062 1.00 0.00 H new ATOM 206 N CYS A 16 1.755 -4.799 -0.399 1.00 0.00 N ATOM 207 CA CYS A 16 2.050 -3.424 -0.012 1.00 0.00 C ATOM 208 C CYS A 16 0.893 -2.498 -0.372 1.00 0.00 C ATOM 209 O CYS A 16 -0.133 -2.943 -0.886 1.00 0.00 O ATOM 210 CB CYS A 16 3.332 -2.938 -0.694 1.00 0.00 C ATOM 211 SG CYS A 16 4.649 -4.194 -0.801 1.00 0.00 S ATOM 0 H CYS A 16 2.008 -5.030 -1.360 1.00 0.00 H new ATOM 0 HA CYS A 16 2.191 -3.403 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.088 -2.598 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.714 -2.074 -0.150 1.00 0.00 H new ATOM 216 N CYS A 17 1.065 -1.208 -0.101 1.00 0.00 N ATOM 217 CA CYS A 17 0.035 -0.219 -0.400 1.00 0.00 C ATOM 218 C CYS A 17 0.505 0.740 -1.491 1.00 0.00 C ATOM 219 O CYS A 17 1.545 1.385 -1.357 1.00 0.00 O ATOM 220 CB CYS A 17 -0.332 0.563 0.863 1.00 0.00 C ATOM 221 SG CYS A 17 -1.689 1.756 0.632 1.00 0.00 S ATOM 0 H CYS A 17 1.908 -0.823 0.325 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.849 -0.746 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.612 -0.142 1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.550 1.097 1.216 1.00 0.00 H new ATOM 226 N SER A 18 -0.265 0.821 -2.574 1.00 0.00 N ATOM 227 CA SER A 18 0.076 1.694 -3.694 1.00 0.00 C ATOM 228 C SER A 18 -0.400 3.123 -3.451 1.00 0.00 C ATOM 229 O SER A 18 -1.443 3.347 -2.834 1.00 0.00 O ATOM 230 CB SER A 18 -0.534 1.156 -4.990 1.00 0.00 C ATOM 231 OG SER A 18 -1.807 0.580 -4.755 1.00 0.00 O ATOM 0 H SER A 18 -1.129 0.293 -2.699 1.00 0.00 H new ATOM 0 HA SER A 18 1.162 1.709 -3.785 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.626 1.965 -5.715 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.131 0.410 -5.426 1.00 0.00 H new ATOM 0 HG SER A 18 -1.828 -0.328 -5.122 1.00 0.00 H new ATOM 237 N ILE A 19 0.381 4.084 -3.946 1.00 0.00 N ATOM 238 CA ILE A 19 0.071 5.504 -3.798 1.00 0.00 C ATOM 239 C ILE A 19 -1.387 5.811 -4.131 1.00 0.00 C ATOM 240 O ILE A 19 -1.958 6.776 -3.623 1.00 0.00 O ATOM 241 CB ILE A 19 0.975 6.368 -4.698 1.00 0.00 C ATOM 242 CG1 ILE A 19 0.819 5.955 -6.163 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.427 6.250 -4.259 1.00 0.00 C ATOM 244 CD1 ILE A 19 1.047 7.090 -7.137 1.00 0.00 C ATOM 0 H ILE A 19 1.243 3.900 -4.459 1.00 0.00 H new ATOM 0 HA ILE A 19 0.252 5.747 -2.751 1.00 0.00 H new ATOM 0 HB ILE A 19 0.670 7.410 -4.601 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.522 5.151 -6.383 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.183 5.553 -6.314 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.053 6.866 -4.904 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.524 6.589 -3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.745 5.210 -4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.920 6.726 -8.156 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.327 7.885 -6.944 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.058 7.478 -7.013 1.00 0.00 H new ATOM 256 N TYR A 20 -1.984 4.990 -4.989 1.00 0.00 N ATOM 257 CA TYR A 20 -3.375 5.182 -5.388 1.00 0.00 C ATOM 258 C TYR A 20 -4.342 4.759 -4.281 1.00 0.00 C ATOM 259 O TYR A 20 -5.559 4.836 -4.452 1.00 0.00 O ATOM 260 CB TYR A 20 -3.670 4.393 -6.665 1.00 0.00 C ATOM 261 CG TYR A 20 -3.320 5.138 -7.933 1.00 0.00 C ATOM 262 CD1 TYR A 20 -4.153 6.133 -8.430 1.00 0.00 C ATOM 263 CD2 TYR A 20 -2.156 4.846 -8.634 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.836 6.816 -9.589 1.00 0.00 C ATOM 265 CE2 TYR A 20 -1.833 5.525 -9.794 1.00 0.00 C ATOM 266 CZ TYR A 20 -2.676 6.508 -10.267 1.00 0.00 C ATOM 267 OH TYR A 20 -2.357 7.186 -11.421 1.00 0.00 O ATOM 0 H TYR A 20 -1.528 4.187 -5.421 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.522 6.246 -5.575 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.114 3.456 -6.639 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.729 4.135 -6.686 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.063 6.377 -7.902 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.493 4.076 -8.267 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.494 7.587 -9.962 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.925 5.287 -10.327 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.507 6.849 -11.774 1.00 0.00 H new ATOM 277 N GLY A 21 -3.802 4.307 -3.151 1.00 0.00 N ATOM 278 CA GLY A 21 -4.642 3.878 -2.051 1.00 0.00 C ATOM 279 C GLY A 21 -5.161 2.470 -2.249 1.00 0.00 C ATOM 280 O GLY A 21 -6.306 2.168 -1.911 1.00 0.00 O ATOM 0 H GLY A 21 -2.799 4.231 -2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.075 3.928 -1.121 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.483 4.563 -1.949 1.00 0.00 H new ATOM 284 N TYR A 22 -4.318 1.607 -2.806 1.00 0.00 N ATOM 285 CA TYR A 22 -4.700 0.221 -3.056 1.00 0.00 C ATOM 286 C TYR A 22 -3.654 -0.743 -2.507 1.00 0.00 C ATOM 287 O TYR A 22 -2.633 -0.323 -1.965 1.00 0.00 O ATOM 288 CB TYR A 22 -4.890 -0.013 -4.557 1.00 0.00 C ATOM 289 CG TYR A 22 -6.327 0.109 -5.011 1.00 0.00 C ATOM 290 CD1 TYR A 22 -6.997 1.324 -4.939 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.014 -0.990 -5.512 1.00 0.00 C ATOM 292 CE1 TYR A 22 -8.310 1.441 -5.352 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.327 -0.881 -5.928 1.00 0.00 C ATOM 294 CZ TYR A 22 -8.971 0.335 -5.846 1.00 0.00 C ATOM 295 OH TYR A 22 -10.278 0.447 -6.259 1.00 0.00 O ATOM 0 H TYR A 22 -3.368 1.842 -3.093 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.643 0.033 -2.542 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.281 0.704 -5.108 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.520 -1.006 -4.811 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.482 2.192 -4.554 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.514 -1.945 -5.577 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.816 2.393 -5.289 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.847 -1.745 -6.316 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.595 -0.423 -6.580 1.00 0.00 H new ATOM 305 N CYS A 23 -3.919 -2.038 -2.652 1.00 0.00 N ATOM 306 CA CYS A 23 -3.002 -3.064 -2.171 1.00 0.00 C ATOM 307 C CYS A 23 -2.657 -4.049 -3.284 1.00 0.00 C ATOM 308 O CYS A 23 -3.399 -4.186 -4.256 1.00 0.00 O ATOM 309 CB CYS A 23 -3.614 -3.811 -0.985 1.00 0.00 C ATOM 310 SG CYS A 23 -3.938 -2.759 0.468 1.00 0.00 S ATOM 0 H CYS A 23 -4.761 -2.401 -3.099 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.085 -2.573 -1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.549 -4.272 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.944 -4.619 -0.693 1.00 0.00 H new ATOM 315 N GLY A 24 -1.527 -4.732 -3.135 1.00 0.00 N ATOM 316 CA GLY A 24 -1.106 -5.695 -4.136 1.00 0.00 C ATOM 317 C GLY A 24 0.311 -6.185 -3.914 1.00 0.00 C ATOM 318 O GLY A 24 0.769 -6.286 -2.776 1.00 0.00 O ATOM 0 H GLY A 24 -0.896 -4.636 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.787 -6.546 -4.125 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.179 -5.241 -5.124 1.00 0.00 H new ATOM 322 N SER A 25 1.007 -6.494 -5.004 1.00 0.00 N ATOM 323 CA SER A 25 2.379 -6.981 -4.922 1.00 0.00 C ATOM 324 C SER A 25 3.210 -6.478 -6.098 1.00 0.00 C ATOM 325 O SER A 25 2.787 -5.589 -6.839 1.00 0.00 O ATOM 326 CB SER A 25 2.395 -8.511 -4.889 1.00 0.00 C ATOM 327 OG SER A 25 3.399 -8.992 -4.013 1.00 0.00 O ATOM 0 H SER A 25 0.643 -6.416 -5.954 1.00 0.00 H new ATOM 0 HA SER A 25 2.819 -6.597 -4.002 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.421 -8.881 -4.569 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.569 -8.898 -5.893 1.00 0.00 H new ATOM 0 HG SER A 25 3.387 -9.972 -4.009 1.00 0.00 H new ATOM 333 N GLY A 26 4.395 -7.054 -6.259 1.00 0.00 N ATOM 334 CA GLY A 26 5.274 -6.658 -7.343 1.00 0.00 C ATOM 335 C GLY A 26 5.721 -5.214 -7.230 1.00 0.00 C ATOM 336 O GLY A 26 5.564 -4.590 -6.181 1.00 0.00 O ATOM 0 H GLY A 26 4.764 -7.790 -5.657 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.150 -7.307 -7.351 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.761 -6.803 -8.294 1.00 0.00 H new ATOM 340 N ALA A 27 6.279 -4.683 -8.312 1.00 0.00 N ATOM 341 CA ALA A 27 6.749 -3.303 -8.329 1.00 0.00 C ATOM 342 C ALA A 27 5.585 -2.328 -8.471 1.00 0.00 C ATOM 343 O ALA A 27 5.663 -1.184 -8.023 1.00 0.00 O ATOM 344 CB ALA A 27 7.750 -3.101 -9.457 1.00 0.00 C ATOM 0 H ALA A 27 6.417 -5.187 -9.188 1.00 0.00 H new ATOM 0 HA ALA A 27 7.243 -3.101 -7.379 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.093 -2.066 -9.458 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.602 -3.765 -9.311 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.273 -3.326 -10.411 1.00 0.00 H new ATOM 350 N ALA A 28 4.507 -2.787 -9.098 1.00 0.00 N ATOM 351 CA ALA A 28 3.328 -1.954 -9.299 1.00 0.00 C ATOM 352 C ALA A 28 2.757 -1.478 -7.968 1.00 0.00 C ATOM 353 O ALA A 28 2.270 -0.353 -7.857 1.00 0.00 O ATOM 354 CB ALA A 28 2.272 -2.715 -10.086 1.00 0.00 C ATOM 0 H ALA A 28 4.426 -3.731 -9.475 1.00 0.00 H new ATOM 0 HA ALA A 28 3.629 -1.075 -9.870 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.397 -2.081 -10.229 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.677 -2.999 -11.057 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.985 -3.611 -9.537 1.00 0.00 H new ATOM 360 N TYR A 29 2.817 -2.343 -6.960 1.00 0.00 N ATOM 361 CA TYR A 29 2.303 -2.009 -5.637 1.00 0.00 C ATOM 362 C TYR A 29 3.442 -1.781 -4.646 1.00 0.00 C ATOM 363 O TYR A 29 3.310 -1.000 -3.704 1.00 0.00 O ATOM 364 CB TYR A 29 1.385 -3.122 -5.129 1.00 0.00 C ATOM 365 CG TYR A 29 0.075 -3.215 -5.880 1.00 0.00 C ATOM 366 CD1 TYR A 29 -1.039 -2.495 -5.464 1.00 0.00 C ATOM 367 CD2 TYR A 29 -0.048 -4.022 -7.004 1.00 0.00 C ATOM 368 CE1 TYR A 29 -2.237 -2.577 -6.148 1.00 0.00 C ATOM 369 CE2 TYR A 29 -1.243 -4.109 -7.692 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.334 -3.385 -7.260 1.00 0.00 C ATOM 371 OH TYR A 29 -3.525 -3.470 -7.944 1.00 0.00 O ATOM 0 H TYR A 29 3.216 -3.279 -7.034 1.00 0.00 H new ATOM 0 HA TYR A 29 1.732 -1.084 -5.722 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.907 -4.076 -5.206 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.177 -2.956 -4.072 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.967 -1.861 -4.592 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.804 -4.591 -7.346 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.093 -2.011 -5.813 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.322 -4.741 -8.564 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.423 -4.081 -8.703 1.00 0.00 H new ATOM 381 N CYS A 30 4.558 -2.468 -4.864 1.00 0.00 N ATOM 382 CA CYS A 30 5.718 -2.339 -3.988 1.00 0.00 C ATOM 383 C CYS A 30 6.901 -1.729 -4.734 1.00 0.00 C ATOM 384 O CYS A 30 8.047 -2.131 -4.535 1.00 0.00 O ATOM 385 CB CYS A 30 6.107 -3.705 -3.418 1.00 0.00 C ATOM 386 SG CYS A 30 4.702 -4.671 -2.774 1.00 0.00 S ATOM 0 H CYS A 30 4.684 -3.119 -5.639 1.00 0.00 H new ATOM 0 HA CYS A 30 5.449 -1.674 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.605 -4.283 -4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.831 -3.559 -2.617 1.00 0.00 H new ATOM 391 N GLY A 31 6.614 -0.755 -5.591 1.00 0.00 N ATOM 392 CA GLY A 31 7.665 -0.104 -6.352 1.00 0.00 C ATOM 393 C GLY A 31 8.214 1.122 -5.649 1.00 0.00 C ATOM 394 O GLY A 31 7.951 1.338 -4.466 1.00 0.00 O ATOM 0 H GLY A 31 5.673 -0.405 -5.772 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.475 -0.812 -6.527 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.277 0.184 -7.329 1.00 0.00 H new ATOM 398 N ALA A 32 8.980 1.927 -6.379 1.00 0.00 N ATOM 399 CA ALA A 32 9.567 3.138 -5.818 1.00 0.00 C ATOM 400 C ALA A 32 8.654 4.340 -6.028 1.00 0.00 C ATOM 401 O ALA A 32 8.567 5.224 -5.176 1.00 0.00 O ATOM 402 CB ALA A 32 10.933 3.396 -6.435 1.00 0.00 C ATOM 0 H ALA A 32 9.208 1.762 -7.359 1.00 0.00 H new ATOM 0 HA ALA A 32 9.687 2.990 -4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.360 4.303 -6.007 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.591 2.552 -6.227 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.828 3.518 -7.513 1.00 0.00 H new ATOM 408 N GLY A 33 7.973 4.365 -7.168 1.00 0.00 N ATOM 409 CA GLY A 33 7.073 5.462 -7.471 1.00 0.00 C ATOM 410 C GLY A 33 5.615 5.071 -7.333 1.00 0.00 C ATOM 411 O GLY A 33 4.740 5.692 -7.937 1.00 0.00 O ATOM 0 H GLY A 33 8.028 3.645 -7.888 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.286 6.298 -6.804 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.258 5.810 -8.487 1.00 0.00 H new ATOM 415 N ASN A 34 5.351 4.040 -6.536 1.00 0.00 N ATOM 416 CA ASN A 34 3.988 3.569 -6.323 1.00 0.00 C ATOM 417 C ASN A 34 3.857 2.872 -4.973 1.00 0.00 C ATOM 418 O ASN A 34 3.239 1.812 -4.867 1.00 0.00 O ATOM 419 CB ASN A 34 3.574 2.615 -7.446 1.00 0.00 C ATOM 420 CG ASN A 34 3.639 3.267 -8.813 1.00 0.00 C ATOM 421 OD1 ASN A 34 3.011 4.298 -9.053 1.00 0.00 O ATOM 422 ND2 ASN A 34 4.401 2.665 -9.720 1.00 0.00 N ATOM 0 H ASN A 34 6.063 3.516 -6.028 1.00 0.00 H new ATOM 0 HA ASN A 34 3.326 4.435 -6.329 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.223 1.740 -7.433 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.559 2.262 -7.263 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.483 3.056 -10.658 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.904 1.812 -9.478 1.00 0.00 H new ATOM 429 N CYS A 35 4.443 3.472 -3.942 1.00 0.00 N ATOM 430 CA CYS A 35 4.392 2.906 -2.599 1.00 0.00 C ATOM 431 C CYS A 35 3.844 3.919 -1.598 1.00 0.00 C ATOM 432 O CYS A 35 4.551 4.833 -1.175 1.00 0.00 O ATOM 433 CB CYS A 35 5.785 2.446 -2.164 1.00 0.00 C ATOM 434 SG CYS A 35 5.780 1.264 -0.777 1.00 0.00 S ATOM 0 H CYS A 35 4.958 4.350 -4.011 1.00 0.00 H new ATOM 0 HA CYS A 35 3.722 2.047 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.287 1.987 -3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.372 3.320 -1.881 1.00 0.00 H new ATOM 439 N ARG A 36 2.580 3.747 -1.222 1.00 0.00 N ATOM 440 CA ARG A 36 1.937 4.645 -0.268 1.00 0.00 C ATOM 441 C ARG A 36 2.336 4.294 1.160 1.00 0.00 C ATOM 442 O ARG A 36 2.676 5.171 1.954 1.00 0.00 O ATOM 443 CB ARG A 36 0.415 4.568 -0.410 1.00 0.00 C ATOM 444 CG ARG A 36 -0.320 5.753 0.197 1.00 0.00 C ATOM 445 CD ARG A 36 0.240 7.078 -0.296 1.00 0.00 C ATOM 446 NE ARG A 36 -0.812 8.066 -0.522 1.00 0.00 N ATOM 447 CZ ARG A 36 -0.603 9.381 -0.552 1.00 0.00 C ATOM 448 NH1 ARG A 36 0.618 9.871 -0.376 1.00 0.00 N ATOM 449 NH2 ARG A 36 -1.618 10.208 -0.760 1.00 0.00 N ATOM 0 H ARG A 36 1.981 2.995 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 36 2.268 5.661 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.161 4.499 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.061 3.652 0.063 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.379 5.691 -0.053 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.246 5.709 1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.951 7.465 0.434 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.791 6.917 -1.223 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.764 7.728 -0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.403 9.239 -0.217 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.771 10.879 -0.400 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.558 9.837 -0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.459 11.215 -0.783 1.00 0.00 H new ATOM 463 N CYS A 37 2.290 3.006 1.481 1.00 0.00 N ATOM 464 CA CYS A 37 2.644 2.538 2.816 1.00 0.00 C ATOM 465 C CYS A 37 3.217 1.126 2.765 1.00 0.00 C ATOM 466 O CYS A 37 3.137 0.450 1.739 1.00 0.00 O ATOM 467 CB CYS A 37 1.419 2.570 3.732 1.00 0.00 C ATOM 468 SG CYS A 37 1.145 4.173 4.556 1.00 0.00 S ATOM 0 H CYS A 37 2.011 2.267 0.835 1.00 0.00 H new ATOM 0 HA CYS A 37 3.407 3.206 3.216 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.535 2.319 3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.528 1.797 4.493 1.00 0.00 H new ATOM 473 N GLN A 38 3.794 0.686 3.879 1.00 0.00 N ATOM 474 CA GLN A 38 4.381 -0.646 3.961 1.00 0.00 C ATOM 475 C GLN A 38 5.536 -0.791 2.975 1.00 0.00 C ATOM 476 O GLN A 38 5.634 -1.786 2.257 1.00 0.00 O ATOM 477 CB GLN A 38 3.319 -1.714 3.689 1.00 0.00 C ATOM 478 CG GLN A 38 3.449 -2.943 4.573 1.00 0.00 C ATOM 479 CD GLN A 38 2.591 -4.098 4.096 1.00 0.00 C ATOM 480 OE1 GLN A 38 3.100 -5.100 3.595 1.00 0.00 O ATOM 481 NE2 GLN A 38 1.278 -3.962 4.250 1.00 0.00 N ATOM 0 H GLN A 38 3.867 1.233 4.737 1.00 0.00 H new ATOM 0 HA GLN A 38 4.770 -0.784 4.970 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.331 -1.276 3.833 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.383 -2.020 2.645 1.00 0.00 H new ATOM 0 HG2 GLN A 38 4.492 -3.257 4.600 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.167 -2.683 5.593 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.899 -3.114 4.671 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.649 -4.706 3.948 1.00 0.00 H new ATOM 490 N CYS A 39 6.407 0.211 2.948 1.00 0.00 N ATOM 491 CA CYS A 39 7.558 0.201 2.053 1.00 0.00 C ATOM 492 C CYS A 39 8.810 -0.277 2.781 1.00 0.00 C ATOM 493 O CYS A 39 9.696 -0.883 2.179 1.00 0.00 O ATOM 494 CB CYS A 39 7.792 1.597 1.472 1.00 0.00 C ATOM 495 SG CYS A 39 6.287 2.398 0.829 1.00 0.00 S ATOM 0 H CYS A 39 6.338 1.041 3.536 1.00 0.00 H new ATOM 0 HA CYS A 39 7.347 -0.492 1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.227 2.232 2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.524 1.526 0.668 1.00 0.00 H new