USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 236 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 Set 1.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.729 K(o=0.73,f=-0.56) USER MOD Set 2.1: A 24 THR OG1 : rot -25:sc= 1.5 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.214 K(o=1.7,f=-0.02) USER MOD Single : A 1 THR N :NH3+ 145:sc= 0.336 (180deg=0.0139) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 2 GLN : amide:sc= -2.28! K(o=-2.3!,f=-1.4) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0523 USER MOD Single : A 4 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-2.2!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.427 X(o=-0.43,f=-0.47) USER MOD Single : A 13 TYR OH : rot 72:sc= -0.532 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0401 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00132 USER MOD Single : A 23 THR OG1 : rot -45:sc= 0.314 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 64:sc= -1.59 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.749 -5.103 -9.813 1.00 0.00 N ATOM 2 CA THR A 1 1.715 -4.309 -9.170 1.00 0.00 C ATOM 3 C THR A 1 1.443 -4.935 -7.795 1.00 0.00 C ATOM 4 O THR A 1 1.830 -6.083 -7.575 1.00 0.00 O ATOM 5 CB THR A 1 0.450 -4.339 -10.060 1.00 0.00 C ATOM 6 OG1 THR A 1 0.840 -4.100 -11.437 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.531 -3.259 -9.650 1.00 0.00 C ATOM 0 H1 THR A 1 2.571 -5.141 -10.837 1.00 0.00 H new ATOM 0 H2 THR A 1 3.678 -4.670 -9.639 1.00 0.00 H new ATOM 0 H3 THR A 1 2.739 -6.067 -9.424 1.00 0.00 H new ATOM 0 HA THR A 1 2.018 -3.270 -9.040 1.00 0.00 H new ATOM 0 HB THR A 1 -0.027 -5.313 -9.948 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.045 -4.119 -12.010 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.410 -3.303 -10.292 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.830 -3.414 -8.613 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.059 -2.282 -9.749 1.00 0.00 H new ATOM 17 N GLN A 2 0.827 -4.207 -6.866 1.00 0.00 N ATOM 18 CA GLN A 2 0.601 -4.760 -5.554 1.00 0.00 C ATOM 19 C GLN A 2 -0.807 -5.341 -5.446 1.00 0.00 C ATOM 20 O GLN A 2 -1.780 -4.721 -5.882 1.00 0.00 O ATOM 21 CB GLN A 2 0.826 -3.721 -4.447 1.00 0.00 C ATOM 22 CG GLN A 2 0.917 -4.382 -3.092 1.00 0.00 C ATOM 23 CD GLN A 2 2.131 -5.293 -3.006 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.181 -5.003 -3.569 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.964 -6.449 -2.438 1.00 0.00 N ATOM 0 H GLN A 2 0.486 -3.255 -7.002 1.00 0.00 H new ATOM 0 HA GLN A 2 1.329 -5.560 -5.415 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.742 -3.165 -4.646 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.009 -3.000 -4.449 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.975 -3.619 -2.315 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.012 -4.959 -2.904 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.081 -6.667 -1.976 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.715 -7.139 -2.454 1.00 0.00 H new ATOM 34 N SER A 3 -0.904 -6.519 -4.883 1.00 0.00 N ATOM 35 CA SER A 3 -2.159 -7.186 -4.708 1.00 0.00 C ATOM 36 C SER A 3 -2.850 -6.765 -3.383 1.00 0.00 C ATOM 37 O SER A 3 -2.298 -5.970 -2.589 1.00 0.00 O ATOM 38 CB SER A 3 -1.923 -8.694 -4.800 1.00 0.00 C ATOM 39 OG SER A 3 -0.782 -9.075 -4.037 1.00 0.00 O ATOM 0 H SER A 3 -0.103 -7.043 -4.531 1.00 0.00 H new ATOM 0 HA SER A 3 -2.849 -6.892 -5.499 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.802 -9.227 -4.438 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.782 -8.982 -5.842 1.00 0.00 H new ATOM 0 HG SER A 3 -0.650 -10.043 -4.108 1.00 0.00 H new ATOM 45 N HIS A 4 -4.053 -7.292 -3.153 1.00 0.00 N ATOM 46 CA HIS A 4 -4.865 -6.945 -1.991 1.00 0.00 C ATOM 47 C HIS A 4 -4.144 -7.362 -0.703 1.00 0.00 C ATOM 48 O HIS A 4 -3.626 -8.467 -0.616 1.00 0.00 O ATOM 49 CB HIS A 4 -6.242 -7.643 -2.097 1.00 0.00 C ATOM 50 CG HIS A 4 -7.330 -7.117 -1.179 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.556 -7.722 -1.045 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.399 -5.994 -0.437 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.329 -6.994 -0.273 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.647 -5.932 0.111 1.00 0.00 N ATOM 0 H HIS A 4 -4.492 -7.974 -3.771 1.00 0.00 H new ATOM 0 HA HIS A 4 -5.018 -5.866 -1.963 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.591 -7.559 -3.126 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.105 -8.705 -1.893 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.608 -5.272 -0.301 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.348 -7.225 0.001 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.995 -5.189 0.717 1.00 0.00 H new ATOM 63 N TYR A 5 -4.100 -6.437 0.256 1.00 0.00 N ATOM 64 CA TYR A 5 -3.481 -6.606 1.587 1.00 0.00 C ATOM 65 C TYR A 5 -1.973 -6.468 1.566 1.00 0.00 C ATOM 66 O TYR A 5 -1.316 -6.671 2.589 1.00 0.00 O ATOM 67 CB TYR A 5 -3.918 -7.897 2.316 1.00 0.00 C ATOM 68 CG TYR A 5 -5.391 -7.948 2.602 1.00 0.00 C ATOM 69 CD1 TYR A 5 -5.960 -7.067 3.503 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.217 -8.860 1.962 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.308 -7.089 3.761 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.568 -8.892 2.219 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.109 -7.999 3.115 1.00 0.00 C ATOM 74 OH TYR A 5 -9.458 -8.005 3.359 1.00 0.00 O ATOM 0 H TYR A 5 -4.508 -5.511 0.130 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.870 -5.773 2.173 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.643 -8.760 1.709 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.370 -7.979 3.254 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.333 -6.350 4.012 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.794 -9.555 1.252 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -7.737 -6.394 4.468 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.199 -9.613 1.721 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.884 -8.707 2.824 1.00 0.00 H new ATOM 84 N GLY A 6 -1.438 -6.054 0.453 1.00 0.00 N ATOM 85 CA GLY A 6 -0.027 -5.827 0.375 1.00 0.00 C ATOM 86 C GLY A 6 0.298 -4.389 0.642 1.00 0.00 C ATOM 87 O GLY A 6 -0.621 -3.558 0.764 1.00 0.00 O ATOM 0 H GLY A 6 -1.955 -5.868 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.488 -6.461 1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.337 -6.109 -0.613 1.00 0.00 H new ATOM 91 N GLN A 7 1.567 -4.081 0.728 1.00 0.00 N ATOM 92 CA GLN A 7 1.992 -2.737 0.982 1.00 0.00 C ATOM 93 C GLN A 7 2.215 -1.998 -0.324 1.00 0.00 C ATOM 94 O GLN A 7 3.134 -2.329 -1.079 1.00 0.00 O ATOM 95 CB GLN A 7 3.267 -2.706 1.853 1.00 0.00 C ATOM 96 CG GLN A 7 3.747 -1.291 2.174 1.00 0.00 C ATOM 97 CD GLN A 7 4.955 -1.230 3.085 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.170 -2.091 3.923 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.729 -0.186 2.945 1.00 0.00 N ATOM 0 H GLN A 7 2.327 -4.753 0.624 1.00 0.00 H new ATOM 0 HA GLN A 7 1.201 -2.232 1.537 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.074 -3.237 2.785 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.063 -3.244 1.338 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.985 -0.781 1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.929 -0.740 2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.518 0.514 2.233 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.544 -0.071 3.547 1.00 0.00 H new ATOM 108 N CYS A 8 1.348 -1.031 -0.605 1.00 0.00 N ATOM 109 CA CYS A 8 1.514 -0.162 -1.762 1.00 0.00 C ATOM 110 C CYS A 8 2.669 0.758 -1.524 1.00 0.00 C ATOM 111 O CYS A 8 3.382 1.139 -2.433 1.00 0.00 O ATOM 112 CB CYS A 8 0.251 0.639 -2.050 1.00 0.00 C ATOM 113 SG CYS A 8 -0.587 1.299 -0.575 1.00 0.00 S ATOM 0 H CYS A 8 0.520 -0.830 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 8 1.709 -0.784 -2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.507 1.470 -2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.448 0.005 -2.595 1.00 0.00 H new ATOM 118 N GLY A 9 2.853 1.126 -0.292 1.00 0.00 N ATOM 119 CA GLY A 9 3.996 1.868 0.018 1.00 0.00 C ATOM 120 C GLY A 9 3.747 3.202 0.592 1.00 0.00 C ATOM 121 O GLY A 9 2.896 3.969 0.130 1.00 0.00 O ATOM 0 H GLY A 9 2.229 0.921 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.600 1.295 0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.589 1.986 -0.889 1.00 0.00 H new ATOM 125 N GLY A 10 4.459 3.462 1.618 1.00 0.00 N ATOM 126 CA GLY A 10 4.463 4.717 2.243 1.00 0.00 C ATOM 127 C GLY A 10 5.782 5.364 1.904 1.00 0.00 C ATOM 128 O GLY A 10 6.392 5.027 0.861 1.00 0.00 O ATOM 0 H GLY A 10 5.076 2.780 2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.631 5.327 1.892 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.349 4.613 3.322 1.00 0.00 H new ATOM 132 N ILE A 11 6.212 6.279 2.717 1.00 0.00 N ATOM 133 CA ILE A 11 7.518 6.886 2.579 1.00 0.00 C ATOM 134 C ILE A 11 8.580 5.778 2.639 1.00 0.00 C ATOM 135 O ILE A 11 8.531 4.916 3.519 1.00 0.00 O ATOM 136 CB ILE A 11 7.783 7.892 3.734 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.710 8.985 3.755 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.174 8.516 3.605 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.825 9.930 4.930 1.00 0.00 C ATOM 0 H ILE A 11 5.669 6.635 3.504 1.00 0.00 H new ATOM 0 HA ILE A 11 7.562 7.420 1.630 1.00 0.00 H new ATOM 0 HB ILE A 11 7.739 7.344 4.675 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.772 9.560 2.831 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.726 8.515 3.773 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.336 9.216 4.424 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.930 7.731 3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.249 9.045 2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.032 10.676 4.876 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.732 9.368 5.859 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.794 10.429 4.903 1.00 0.00 H new ATOM 151 N GLY A 12 9.476 5.761 1.687 1.00 0.00 N ATOM 152 CA GLY A 12 10.519 4.767 1.693 1.00 0.00 C ATOM 153 C GLY A 12 10.257 3.629 0.726 1.00 0.00 C ATOM 154 O GLY A 12 11.109 2.752 0.540 1.00 0.00 O ATOM 0 H GLY A 12 9.506 6.416 0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.467 5.241 1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.624 4.364 2.700 1.00 0.00 H new ATOM 158 N TYR A 13 9.090 3.626 0.134 1.00 0.00 N ATOM 159 CA TYR A 13 8.704 2.611 -0.823 1.00 0.00 C ATOM 160 C TYR A 13 8.554 3.297 -2.183 1.00 0.00 C ATOM 161 O TYR A 13 7.941 4.363 -2.268 1.00 0.00 O ATOM 162 CB TYR A 13 7.370 2.013 -0.371 1.00 0.00 C ATOM 163 CG TYR A 13 6.924 0.730 -1.046 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.839 -0.449 -0.321 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.556 0.698 -2.381 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.396 -1.613 -0.903 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.121 -0.465 -2.969 1.00 0.00 C ATOM 168 CZ TYR A 13 6.038 -1.617 -2.227 1.00 0.00 C ATOM 169 OH TYR A 13 5.595 -2.786 -2.814 1.00 0.00 O ATOM 0 H TYR A 13 8.373 4.332 0.301 1.00 0.00 H new ATOM 0 HA TYR A 13 9.443 1.813 -0.895 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.428 1.828 0.702 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.594 2.763 -0.524 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.126 -0.453 0.720 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.612 1.602 -2.969 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.330 -2.520 -0.320 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.845 -0.473 -4.013 1.00 0.00 H new ATOM 0 HH TYR A 13 4.700 -3.002 -2.478 1.00 0.00 H new ATOM 179 N SER A 14 9.117 2.726 -3.220 1.00 0.00 N ATOM 180 CA SER A 14 9.057 3.338 -4.536 1.00 0.00 C ATOM 181 C SER A 14 8.712 2.319 -5.635 1.00 0.00 C ATOM 182 O SER A 14 8.724 2.647 -6.829 1.00 0.00 O ATOM 183 CB SER A 14 10.395 4.006 -4.821 1.00 0.00 C ATOM 184 OG SER A 14 11.457 3.088 -4.588 1.00 0.00 O ATOM 0 H SER A 14 9.622 1.841 -3.184 1.00 0.00 H new ATOM 0 HA SER A 14 8.258 4.079 -4.541 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.424 4.354 -5.853 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.516 4.883 -4.185 1.00 0.00 H new ATOM 0 HG SER A 14 12.314 3.525 -4.775 1.00 0.00 H new ATOM 190 N GLY A 15 8.386 1.109 -5.236 1.00 0.00 N ATOM 191 CA GLY A 15 8.070 0.069 -6.197 1.00 0.00 C ATOM 192 C GLY A 15 6.601 0.057 -6.568 1.00 0.00 C ATOM 193 O GLY A 15 6.076 1.076 -7.056 1.00 0.00 O ATOM 0 H GLY A 15 8.332 0.820 -4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.669 0.214 -7.096 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.346 -0.901 -5.783 1.00 0.00 H new ATOM 197 N PRO A 16 5.911 -1.085 -6.376 1.00 0.00 N ATOM 198 CA PRO A 16 4.471 -1.219 -6.628 1.00 0.00 C ATOM 199 C PRO A 16 3.607 -0.359 -5.693 1.00 0.00 C ATOM 200 O PRO A 16 3.056 -0.841 -4.714 1.00 0.00 O ATOM 201 CB PRO A 16 4.187 -2.711 -6.395 1.00 0.00 C ATOM 202 CG PRO A 16 5.514 -3.368 -6.467 1.00 0.00 C ATOM 203 CD PRO A 16 6.492 -2.369 -5.941 1.00 0.00 C ATOM 0 HA PRO A 16 4.219 -0.875 -7.631 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.716 -2.877 -5.426 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.509 -3.107 -7.151 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.531 -4.282 -5.873 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.756 -3.650 -7.492 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.584 -2.425 -4.856 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.489 -2.523 -6.354 1.00 0.00 H new ATOM 211 N THR A 17 3.524 0.912 -6.011 1.00 0.00 N ATOM 212 CA THR A 17 2.709 1.870 -5.290 1.00 0.00 C ATOM 213 C THR A 17 1.310 1.898 -5.892 1.00 0.00 C ATOM 214 O THR A 17 0.462 2.730 -5.555 1.00 0.00 O ATOM 215 CB THR A 17 3.351 3.261 -5.391 1.00 0.00 C ATOM 216 OG1 THR A 17 3.711 3.507 -6.769 1.00 0.00 O ATOM 217 CG2 THR A 17 4.601 3.352 -4.520 1.00 0.00 C ATOM 0 H THR A 17 4.032 1.321 -6.796 1.00 0.00 H new ATOM 0 HA THR A 17 2.641 1.581 -4.241 1.00 0.00 H new ATOM 0 HB THR A 17 2.635 4.005 -5.042 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.121 4.394 -6.847 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.036 4.347 -4.610 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.334 3.166 -3.480 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.327 2.608 -4.847 1.00 0.00 H new ATOM 225 N VAL A 18 1.100 0.987 -6.795 1.00 0.00 N ATOM 226 CA VAL A 18 -0.129 0.834 -7.483 1.00 0.00 C ATOM 227 C VAL A 18 -0.827 -0.389 -6.946 1.00 0.00 C ATOM 228 O VAL A 18 -0.288 -1.509 -7.031 1.00 0.00 O ATOM 229 CB VAL A 18 0.111 0.660 -9.007 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.193 0.421 -9.751 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.835 1.874 -9.574 1.00 0.00 C ATOM 0 H VAL A 18 1.810 0.311 -7.076 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.739 1.724 -7.331 1.00 0.00 H new ATOM 0 HB VAL A 18 0.739 -0.220 -9.147 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.988 0.304 -10.815 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.668 -0.483 -9.371 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.858 1.271 -9.601 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.995 1.735 -10.643 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.232 2.767 -9.410 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.797 1.990 -9.075 1.00 0.00 H new ATOM 241 N CYS A 19 -1.961 -0.183 -6.362 1.00 0.00 N ATOM 242 CA CYS A 19 -2.770 -1.264 -5.895 1.00 0.00 C ATOM 243 C CYS A 19 -3.596 -1.798 -7.041 1.00 0.00 C ATOM 244 O CYS A 19 -3.911 -1.055 -7.995 1.00 0.00 O ATOM 245 CB CYS A 19 -3.678 -0.805 -4.760 1.00 0.00 C ATOM 246 SG CYS A 19 -2.782 -0.223 -3.292 1.00 0.00 S ATOM 0 H CYS A 19 -2.356 0.742 -6.194 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.124 -2.054 -5.512 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.321 -0.003 -5.123 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.330 -1.630 -4.473 1.00 0.00 H new ATOM 251 N ALA A 20 -3.887 -3.077 -6.981 1.00 0.00 N ATOM 252 CA ALA A 20 -4.721 -3.752 -7.954 1.00 0.00 C ATOM 253 C ALA A 20 -6.091 -3.070 -8.066 1.00 0.00 C ATOM 254 O ALA A 20 -6.585 -2.470 -7.089 1.00 0.00 O ATOM 255 CB ALA A 20 -4.889 -5.199 -7.541 1.00 0.00 C ATOM 0 H ALA A 20 -3.545 -3.691 -6.241 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.241 -3.701 -8.931 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.516 -5.715 -8.269 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.912 -5.681 -7.498 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.360 -5.245 -6.559 1.00 0.00 H new ATOM 261 N SER A 21 -6.694 -3.164 -9.232 1.00 0.00 N ATOM 262 CA SER A 21 -7.967 -2.546 -9.496 1.00 0.00 C ATOM 263 C SER A 21 -9.027 -3.093 -8.537 1.00 0.00 C ATOM 264 O SER A 21 -9.281 -4.313 -8.492 1.00 0.00 O ATOM 265 CB SER A 21 -8.348 -2.814 -10.944 1.00 0.00 C ATOM 266 OG SER A 21 -7.276 -2.435 -11.814 1.00 0.00 O ATOM 0 H SER A 21 -6.309 -3.676 -10.026 1.00 0.00 H new ATOM 0 HA SER A 21 -7.901 -1.470 -9.337 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.579 -3.871 -11.078 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.249 -2.256 -11.200 1.00 0.00 H new ATOM 0 HG SER A 21 -7.530 -2.613 -12.743 1.00 0.00 H new ATOM 272 N GLY A 22 -9.601 -2.210 -7.761 1.00 0.00 N ATOM 273 CA GLY A 22 -10.578 -2.595 -6.785 1.00 0.00 C ATOM 274 C GLY A 22 -10.060 -2.421 -5.372 1.00 0.00 C ATOM 275 O GLY A 22 -10.814 -2.519 -4.410 1.00 0.00 O ATOM 0 H GLY A 22 -9.403 -1.210 -7.790 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.480 -1.997 -6.918 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.860 -3.636 -6.943 1.00 0.00 H new ATOM 279 N THR A 23 -8.776 -2.155 -5.234 1.00 0.00 N ATOM 280 CA THR A 23 -8.210 -1.952 -3.924 1.00 0.00 C ATOM 281 C THR A 23 -7.635 -0.549 -3.804 1.00 0.00 C ATOM 282 O THR A 23 -7.136 0.015 -4.788 1.00 0.00 O ATOM 283 CB THR A 23 -7.143 -3.026 -3.566 1.00 0.00 C ATOM 284 OG1 THR A 23 -6.073 -3.040 -4.521 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.776 -4.405 -3.514 1.00 0.00 C ATOM 0 H THR A 23 -8.115 -2.076 -6.006 1.00 0.00 H new ATOM 0 HA THR A 23 -9.019 -2.062 -3.201 1.00 0.00 H new ATOM 0 HB THR A 23 -6.738 -2.768 -2.588 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.443 -3.004 -5.428 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.016 -5.145 -3.262 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.560 -4.417 -2.756 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.207 -4.644 -4.486 1.00 0.00 H new ATOM 293 N THR A 24 -7.720 0.014 -2.632 1.00 0.00 N ATOM 294 CA THR A 24 -7.265 1.360 -2.399 1.00 0.00 C ATOM 295 C THR A 24 -5.977 1.371 -1.597 1.00 0.00 C ATOM 296 O THR A 24 -5.804 0.563 -0.686 1.00 0.00 O ATOM 297 CB THR A 24 -8.345 2.174 -1.651 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.774 1.466 -0.462 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.538 2.440 -2.550 1.00 0.00 C ATOM 0 H THR A 24 -8.107 -0.446 -1.808 1.00 0.00 H new ATOM 0 HA THR A 24 -7.076 1.818 -3.370 1.00 0.00 H new ATOM 0 HB THR A 24 -7.909 3.130 -1.360 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.613 0.506 -0.577 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.285 3.014 -2.002 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.216 3.005 -3.425 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.971 1.492 -2.870 1.00 0.00 H new ATOM 307 N CYS A 25 -5.074 2.262 -1.939 1.00 0.00 N ATOM 308 CA CYS A 25 -3.854 2.402 -1.185 1.00 0.00 C ATOM 309 C CYS A 25 -4.119 3.329 -0.023 1.00 0.00 C ATOM 310 O CYS A 25 -4.346 4.535 -0.207 1.00 0.00 O ATOM 311 CB CYS A 25 -2.696 2.936 -2.048 1.00 0.00 C ATOM 312 SG CYS A 25 -1.127 3.174 -1.132 1.00 0.00 S ATOM 0 H CYS A 25 -5.163 2.897 -2.732 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.547 1.419 -0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.522 2.244 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.994 3.887 -2.489 1.00 0.00 H new ATOM 317 N GLN A 26 -4.179 2.773 1.143 1.00 0.00 N ATOM 318 CA GLN A 26 -4.426 3.537 2.324 1.00 0.00 C ATOM 319 C GLN A 26 -3.148 3.622 3.132 1.00 0.00 C ATOM 320 O GLN A 26 -2.621 2.599 3.594 1.00 0.00 O ATOM 321 CB GLN A 26 -5.565 2.897 3.126 1.00 0.00 C ATOM 322 CG GLN A 26 -6.885 2.835 2.346 1.00 0.00 C ATOM 323 CD GLN A 26 -7.999 2.111 3.080 1.00 0.00 C ATOM 324 OE1 GLN A 26 -8.058 2.103 4.310 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.900 1.516 2.338 1.00 0.00 N ATOM 0 H GLN A 26 -4.058 1.773 1.305 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.735 4.549 2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.274 1.888 3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.718 3.463 4.045 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.211 3.851 2.121 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.709 2.338 1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.821 1.542 1.321 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.680 1.027 2.777 1.00 0.00 H new ATOM 334 N VAL A 27 -2.624 4.825 3.255 1.00 0.00 N ATOM 335 CA VAL A 27 -1.399 5.064 3.994 1.00 0.00 C ATOM 336 C VAL A 27 -1.725 5.096 5.495 1.00 0.00 C ATOM 337 O VAL A 27 -2.176 6.110 6.028 1.00 0.00 O ATOM 338 CB VAL A 27 -0.703 6.397 3.527 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.629 6.607 4.205 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.541 6.423 2.009 1.00 0.00 C ATOM 0 H VAL A 27 -3.034 5.664 2.846 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.693 4.257 3.798 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.354 7.219 3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.074 7.538 3.853 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.484 6.659 5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.293 5.776 3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.058 7.353 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.072 5.579 1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.521 6.356 1.537 1.00 0.00 H new ATOM 350 N LEU A 28 -1.533 3.973 6.146 1.00 0.00 N ATOM 351 CA LEU A 28 -1.894 3.783 7.552 1.00 0.00 C ATOM 352 C LEU A 28 -0.890 4.480 8.437 1.00 0.00 C ATOM 353 O LEU A 28 -1.242 5.288 9.298 1.00 0.00 O ATOM 354 CB LEU A 28 -1.944 2.287 7.869 1.00 0.00 C ATOM 355 CG LEU A 28 -2.939 1.461 7.037 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.875 0.002 7.417 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.349 1.985 7.204 1.00 0.00 C ATOM 0 H LEU A 28 -1.116 3.147 5.717 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.877 4.215 7.738 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.947 1.871 7.727 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.192 2.166 8.923 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.658 1.558 5.988 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.588 -0.562 6.815 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.869 -0.377 7.238 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.122 -0.110 8.473 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.034 1.384 6.606 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.637 1.926 8.254 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.393 3.023 6.873 1.00 0.00 H new ATOM 369 N ASN A 29 0.339 4.163 8.215 1.00 0.00 N ATOM 370 CA ASN A 29 1.447 4.833 8.848 1.00 0.00 C ATOM 371 C ASN A 29 2.112 5.555 7.733 1.00 0.00 C ATOM 372 O ASN A 29 1.881 5.183 6.595 1.00 0.00 O ATOM 373 CB ASN A 29 2.450 3.841 9.469 1.00 0.00 C ATOM 374 CG ASN A 29 1.936 3.098 10.678 1.00 0.00 C ATOM 375 OD1 ASN A 29 1.097 3.599 11.432 1.00 0.00 O ATOM 376 ND2 ASN A 29 2.463 1.923 10.899 1.00 0.00 N ATOM 0 H ASN A 29 0.619 3.417 7.577 1.00 0.00 H new ATOM 0 HA ASN A 29 1.107 5.475 9.660 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.740 3.115 8.709 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.352 4.385 9.750 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.184 1.385 11.719 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.154 1.544 10.251 1.00 0.00 H new ATOM 383 N PRO A 30 2.970 6.557 7.975 1.00 0.00 N ATOM 384 CA PRO A 30 3.601 7.294 6.887 1.00 0.00 C ATOM 385 C PRO A 30 4.444 6.384 6.007 1.00 0.00 C ATOM 386 O PRO A 30 4.673 6.687 4.854 1.00 0.00 O ATOM 387 CB PRO A 30 4.491 8.314 7.587 1.00 0.00 C ATOM 388 CG PRO A 30 3.926 8.423 8.960 1.00 0.00 C ATOM 389 CD PRO A 30 3.393 7.063 9.288 1.00 0.00 C ATOM 0 HA PRO A 30 2.861 7.750 6.229 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.530 7.984 7.610 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.473 9.275 7.073 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.691 8.727 9.675 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.136 9.173 9.000 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.155 6.428 9.741 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.561 7.113 9.990 1.00 0.00 H new ATOM 397 N TYR A 31 4.883 5.257 6.561 1.00 0.00 N ATOM 398 CA TYR A 31 5.698 4.326 5.812 1.00 0.00 C ATOM 399 C TYR A 31 4.892 3.068 5.433 1.00 0.00 C ATOM 400 O TYR A 31 5.180 2.421 4.431 1.00 0.00 O ATOM 401 CB TYR A 31 6.908 3.909 6.659 1.00 0.00 C ATOM 402 CG TYR A 31 7.740 5.064 7.199 1.00 0.00 C ATOM 403 CD1 TYR A 31 8.824 5.561 6.491 1.00 0.00 C ATOM 404 CD2 TYR A 31 7.441 5.647 8.426 1.00 0.00 C ATOM 405 CE1 TYR A 31 9.587 6.599 6.985 1.00 0.00 C ATOM 406 CE2 TYR A 31 8.199 6.687 8.923 1.00 0.00 C ATOM 407 CZ TYR A 31 9.267 7.157 8.201 1.00 0.00 C ATOM 408 OH TYR A 31 10.022 8.196 8.703 1.00 0.00 O ATOM 0 H TYR A 31 4.686 4.974 7.521 1.00 0.00 H new ATOM 0 HA TYR A 31 6.029 4.819 4.898 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.556 3.310 7.499 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.551 3.267 6.057 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.076 5.127 5.535 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.602 5.280 8.999 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.430 6.971 6.421 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.953 7.130 9.877 1.00 0.00 H new ATOM 0 HH TYR A 31 9.660 8.474 9.570 1.00 0.00 H new ATOM 418 N TYR A 32 3.858 2.757 6.190 1.00 0.00 N ATOM 419 CA TYR A 32 3.068 1.572 5.903 1.00 0.00 C ATOM 420 C TYR A 32 1.763 1.940 5.246 1.00 0.00 C ATOM 421 O TYR A 32 0.881 2.532 5.871 1.00 0.00 O ATOM 422 CB TYR A 32 2.821 0.729 7.164 1.00 0.00 C ATOM 423 CG TYR A 32 2.067 -0.569 6.931 1.00 0.00 C ATOM 424 CD1 TYR A 32 0.763 -0.738 7.385 1.00 0.00 C ATOM 425 CD2 TYR A 32 2.671 -1.633 6.269 1.00 0.00 C ATOM 426 CE1 TYR A 32 0.089 -1.928 7.184 1.00 0.00 C ATOM 427 CE2 TYR A 32 1.998 -2.820 6.062 1.00 0.00 C ATOM 428 CZ TYR A 32 0.706 -2.961 6.527 1.00 0.00 C ATOM 429 OH TYR A 32 0.025 -4.146 6.331 1.00 0.00 O ATOM 0 H TYR A 32 3.547 3.298 6.997 1.00 0.00 H new ATOM 0 HA TYR A 32 3.645 0.962 5.208 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.783 0.496 7.621 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.264 1.331 7.882 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.270 0.072 7.902 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.684 -1.528 5.911 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.923 -2.044 7.544 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.479 -3.633 5.539 1.00 0.00 H new ATOM 0 HH TYR A 32 0.599 -4.777 5.849 1.00 0.00 H new ATOM 439 N SER A 33 1.624 1.550 4.035 1.00 0.00 N ATOM 440 CA SER A 33 0.431 1.787 3.297 1.00 0.00 C ATOM 441 C SER A 33 -0.022 0.464 2.765 1.00 0.00 C ATOM 442 O SER A 33 0.797 -0.301 2.271 1.00 0.00 O ATOM 443 CB SER A 33 0.724 2.742 2.163 1.00 0.00 C ATOM 444 OG SER A 33 1.373 3.892 2.646 1.00 0.00 O ATOM 0 H SER A 33 2.344 1.049 3.515 1.00 0.00 H new ATOM 0 HA SER A 33 -0.344 2.232 3.921 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.349 2.250 1.417 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.205 3.022 1.666 1.00 0.00 H new ATOM 0 HG SER A 33 2.245 3.644 3.018 1.00 0.00 H new ATOM 450 N GLN A 34 -1.272 0.178 2.864 1.00 0.00 N ATOM 451 CA GLN A 34 -1.748 -1.109 2.472 1.00 0.00 C ATOM 452 C GLN A 34 -2.858 -0.967 1.441 1.00 0.00 C ATOM 453 O GLN A 34 -3.562 0.046 1.417 1.00 0.00 O ATOM 454 CB GLN A 34 -2.216 -1.875 3.719 1.00 0.00 C ATOM 455 CG GLN A 34 -2.575 -3.325 3.476 1.00 0.00 C ATOM 456 CD GLN A 34 -2.979 -4.050 4.739 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.541 -3.465 5.662 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.654 -5.312 4.809 1.00 0.00 N ATOM 0 H GLN A 34 -1.987 0.816 3.213 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.945 -1.678 2.004 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.429 -1.832 4.472 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.084 -1.365 4.136 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.392 -3.376 2.756 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.723 -3.835 3.027 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.188 -5.763 4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.866 -5.847 5.651 1.00 0.00 H new ATOM 467 N CYS A 35 -2.972 -1.944 0.581 1.00 0.00 N ATOM 468 CA CYS A 35 -4.008 -1.965 -0.423 1.00 0.00 C ATOM 469 C CYS A 35 -5.224 -2.676 0.133 1.00 0.00 C ATOM 470 O CYS A 35 -5.222 -3.912 0.287 1.00 0.00 O ATOM 471 CB CYS A 35 -3.520 -2.677 -1.690 1.00 0.00 C ATOM 472 SG CYS A 35 -2.056 -1.922 -2.450 1.00 0.00 S ATOM 0 H CYS A 35 -2.349 -2.751 0.555 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.268 -0.940 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.294 -3.715 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.329 -2.690 -2.420 1.00 0.00 H new ATOM 477 N LEU A 36 -6.236 -1.920 0.447 1.00 0.00 N ATOM 478 CA LEU A 36 -7.449 -2.444 1.007 1.00 0.00 C ATOM 479 C LEU A 36 -8.553 -2.354 0.001 1.00 0.00 C ATOM 480 O LEU A 36 -8.791 -1.248 -0.530 1.00 0.00 O ATOM 481 CB LEU A 36 -7.870 -1.745 2.314 1.00 0.00 C ATOM 482 CG LEU A 36 -6.973 -1.919 3.546 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.602 -3.370 3.789 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.764 -1.015 3.518 1.00 0.00 C ATOM 485 OXT LEU A 36 -9.228 -3.374 -0.224 1.00 0.00 O ATOM 0 H LEU A 36 -6.242 -0.908 0.320 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.252 -3.486 1.261 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.953 -0.678 2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.868 -2.098 2.575 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.569 -1.603 4.402 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.967 -3.440 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.508 -3.956 3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.065 -3.758 2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.165 -1.180 4.414 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.165 -1.236 2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.088 0.025 3.485 1.00 0.00 H new TER 497 LEU A 36