USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 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 2 GLN : amide:sc= -1.63! C(o=-0.81!,f=-1.1!) USER MOD Set 1.2: A 13 TYR OH : rot 106:sc= 0.819 USER MOD Single : A 1 THR N :NH3+ -132:sc= 0.861 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.206 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0315 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -3.54! C(o=-7.1!,f=-3.5!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.92 K(o=0.92,f=-1.2!) USER MOD Single : A 14 SER OG : rot 76:sc= 0.607 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0035 USER MOD Single : A 23 THR OG1 : rot 58:sc= 1.25 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.619 K(o=-0.62,f=-1.5) USER MOD Single : A 29 ASN :FLIP amide:sc= -2.61! C(o=-6.7!,f=-2.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 170:sc= -0.234 USER MOD Single : A 34 GLN : amide:sc= -0.205 K(o=-0.21,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.283 7.527 1.440 1.00 0.00 N ATOM 2 CA THR A 1 -8.064 6.052 1.470 1.00 0.00 C ATOM 3 C THR A 1 -7.332 5.613 0.200 1.00 0.00 C ATOM 4 O THR A 1 -7.181 6.382 -0.730 1.00 0.00 O ATOM 5 CB THR A 1 -9.398 5.314 1.554 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.386 6.336 1.464 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.607 4.667 2.924 1.00 0.00 C ATOM 0 H1 THR A 1 -7.993 7.940 2.350 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.718 7.946 0.674 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.291 7.725 1.276 1.00 0.00 H new ATOM 0 HA THR A 1 -7.465 5.810 2.348 1.00 0.00 H new ATOM 0 HB THR A 1 -9.441 4.544 0.784 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.278 5.933 1.510 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.568 4.153 2.941 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.808 3.950 3.113 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.594 5.437 3.696 1.00 0.00 H new ATOM 17 N GLN A 2 -6.892 4.377 0.195 1.00 0.00 N ATOM 18 CA GLN A 2 -6.170 3.841 -1.000 1.00 0.00 C ATOM 19 C GLN A 2 -7.012 2.741 -1.658 1.00 0.00 C ATOM 20 O GLN A 2 -7.721 2.021 -0.987 1.00 0.00 O ATOM 21 CB GLN A 2 -4.826 3.263 -0.546 1.00 0.00 C ATOM 22 CG GLN A 2 -3.944 2.991 -1.766 1.00 0.00 C ATOM 23 CD GLN A 2 -3.201 4.273 -2.153 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.137 4.561 -1.651 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.732 5.067 -3.038 1.00 0.00 N ATOM 0 H GLN A 2 -7.002 3.718 0.966 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.002 4.640 -1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.328 3.961 0.127 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.986 2.341 0.012 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -3.231 2.197 -1.543 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.555 2.646 -2.600 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.628 4.829 -3.464 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.252 5.926 -3.305 1.00 0.00 H new ATOM 34 N SER A 3 -6.913 2.630 -2.955 1.00 0.00 N ATOM 35 CA SER A 3 -7.723 1.596 -3.662 1.00 0.00 C ATOM 36 C SER A 3 -6.936 0.301 -3.876 1.00 0.00 C ATOM 37 O SER A 3 -5.727 0.265 -3.752 1.00 0.00 O ATOM 38 CB SER A 3 -8.145 2.145 -5.010 1.00 0.00 C ATOM 39 OG SER A 3 -7.869 3.535 -4.925 1.00 0.00 O ATOM 0 H SER A 3 -6.314 3.203 -3.550 1.00 0.00 H new ATOM 0 HA SER A 3 -8.590 1.363 -3.044 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.588 1.678 -5.822 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.202 1.960 -5.201 1.00 0.00 H new ATOM 0 HG SER A 3 -8.115 3.970 -5.768 1.00 0.00 H new ATOM 45 N HIS A 4 -7.661 -0.734 -4.197 1.00 0.00 N ATOM 46 CA HIS A 4 -7.028 -2.060 -4.442 1.00 0.00 C ATOM 47 C HIS A 4 -5.772 -1.895 -5.322 1.00 0.00 C ATOM 48 O HIS A 4 -5.622 -0.904 -6.008 1.00 0.00 O ATOM 49 CB HIS A 4 -8.076 -2.928 -5.164 1.00 0.00 C ATOM 50 CG HIS A 4 -7.600 -4.376 -5.312 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.679 -5.102 -4.572 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.047 -5.182 -6.161 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.628 -6.371 -5.047 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.514 -6.330 -6.038 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.676 -0.717 -4.301 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.717 -2.524 -3.506 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.013 -2.907 -4.608 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.281 -2.509 -6.149 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.791 -4.933 -6.903 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.024 -7.200 -4.708 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.740 -7.128 -6.632 1.00 0.00 H new ATOM 62 N TYR A 5 -4.897 -2.869 -5.279 1.00 0.00 N ATOM 63 CA TYR A 5 -3.645 -2.775 -6.099 1.00 0.00 C ATOM 64 C TYR A 5 -2.981 -1.394 -5.925 1.00 0.00 C ATOM 65 O TYR A 5 -2.176 -0.996 -6.743 1.00 0.00 O ATOM 66 CB TYR A 5 -3.988 -2.947 -7.585 1.00 0.00 C ATOM 67 CG TYR A 5 -4.413 -4.378 -7.895 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.488 -5.389 -7.872 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.722 -4.673 -8.211 1.00 0.00 C ATOM 70 CE1 TYR A 5 -3.859 -6.689 -8.159 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.099 -5.969 -8.500 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.169 -6.988 -8.477 1.00 0.00 C ATOM 73 OH TYR A 5 -5.540 -8.282 -8.775 1.00 0.00 O ATOM 0 H TYR A 5 -4.991 -3.717 -4.719 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.964 -3.557 -5.764 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.790 -2.261 -7.857 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.123 -2.683 -8.193 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.460 -5.168 -7.627 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.459 -3.884 -8.233 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.120 -7.476 -8.134 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.128 -6.187 -8.746 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.499 -8.310 -8.974 1.00 0.00 H new ATOM 83 N GLY A 6 -3.324 -0.697 -4.866 1.00 0.00 N ATOM 84 CA GLY A 6 -2.735 0.666 -4.656 1.00 0.00 C ATOM 85 C GLY A 6 -1.526 0.652 -3.697 1.00 0.00 C ATOM 86 O GLY A 6 -1.408 -0.208 -2.854 1.00 0.00 O ATOM 0 H GLY A 6 -3.977 -1.007 -4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.426 1.076 -5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.501 1.331 -4.258 1.00 0.00 H new ATOM 90 N GLN A 7 -0.659 1.632 -3.857 1.00 0.00 N ATOM 91 CA GLN A 7 0.550 1.719 -2.976 1.00 0.00 C ATOM 92 C GLN A 7 0.198 2.292 -1.601 1.00 0.00 C ATOM 93 O GLN A 7 -0.070 3.470 -1.478 1.00 0.00 O ATOM 94 CB GLN A 7 1.560 2.651 -3.628 1.00 0.00 C ATOM 95 CG GLN A 7 2.710 2.865 -2.645 1.00 0.00 C ATOM 96 CD GLN A 7 3.945 3.343 -3.396 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.880 3.736 -4.543 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.088 3.321 -2.785 1.00 0.00 N ATOM 0 H GLN A 7 -0.739 2.370 -4.557 1.00 0.00 H new ATOM 0 HA GLN A 7 0.953 0.714 -2.848 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.930 2.221 -4.559 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.092 3.603 -3.880 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.425 3.598 -1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.929 1.936 -2.119 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.145 2.991 -1.821 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.930 3.633 -3.268 1.00 0.00 H new ATOM 107 N CYS A 8 0.215 1.462 -0.586 1.00 0.00 N ATOM 108 CA CYS A 8 -0.104 1.972 0.760 1.00 0.00 C ATOM 109 C CYS A 8 1.162 2.391 1.493 1.00 0.00 C ATOM 110 O CYS A 8 1.116 3.212 2.378 1.00 0.00 O ATOM 111 CB CYS A 8 -0.777 0.872 1.561 1.00 0.00 C ATOM 112 SG CYS A 8 -0.106 -0.803 1.434 1.00 0.00 S ATOM 0 H CYS A 8 0.435 0.467 -0.641 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.761 2.835 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.754 1.162 2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.825 0.835 1.263 1.00 0.00 H new ATOM 117 N GLY A 9 2.273 1.821 1.116 1.00 0.00 N ATOM 118 CA GLY A 9 3.528 2.177 1.820 1.00 0.00 C ATOM 119 C GLY A 9 4.757 2.039 0.919 1.00 0.00 C ATOM 120 O GLY A 9 4.657 2.073 -0.293 1.00 0.00 O ATOM 0 H GLY A 9 2.363 1.137 0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.460 3.202 2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.647 1.536 2.694 1.00 0.00 H new ATOM 124 N GLY A 10 5.888 1.873 1.549 1.00 0.00 N ATOM 125 CA GLY A 10 7.150 1.752 0.793 1.00 0.00 C ATOM 126 C GLY A 10 8.042 2.958 1.090 1.00 0.00 C ATOM 127 O GLY A 10 7.613 4.087 0.955 1.00 0.00 O ATOM 0 H GLY A 10 5.984 1.817 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.663 0.831 1.067 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.942 1.695 -0.275 1.00 0.00 H new ATOM 131 N ILE A 11 9.256 2.697 1.500 1.00 0.00 N ATOM 132 CA ILE A 11 10.178 3.822 1.820 1.00 0.00 C ATOM 133 C ILE A 11 10.029 4.944 0.801 1.00 0.00 C ATOM 134 O ILE A 11 9.789 4.708 -0.366 1.00 0.00 O ATOM 135 CB ILE A 11 11.618 3.312 1.813 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.906 2.646 3.167 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.577 4.493 1.611 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.175 1.795 3.069 1.00 0.00 C ATOM 0 H ILE A 11 9.644 1.762 1.626 1.00 0.00 H new ATOM 0 HA ILE A 11 9.928 4.213 2.806 1.00 0.00 H new ATOM 0 HB ILE A 11 11.758 2.594 1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.026 3.407 3.938 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.062 2.023 3.463 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.605 4.130 1.606 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.359 4.980 0.660 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.449 5.209 2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.374 1.326 4.032 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.038 1.024 2.311 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.018 2.429 2.794 1.00 0.00 H new ATOM 150 N GLY A 12 10.174 6.140 1.268 1.00 0.00 N ATOM 151 CA GLY A 12 10.035 7.305 0.360 1.00 0.00 C ATOM 152 C GLY A 12 8.558 7.580 0.002 1.00 0.00 C ATOM 153 O GLY A 12 8.261 8.510 -0.720 1.00 0.00 O ATOM 0 H GLY A 12 10.383 6.367 2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.465 8.188 0.833 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.603 7.124 -0.553 1.00 0.00 H new ATOM 157 N TYR A 13 7.668 6.768 0.510 1.00 0.00 N ATOM 158 CA TYR A 13 6.220 6.990 0.203 1.00 0.00 C ATOM 159 C TYR A 13 5.578 7.890 1.269 1.00 0.00 C ATOM 160 O TYR A 13 5.243 7.441 2.348 1.00 0.00 O ATOM 161 CB TYR A 13 5.500 5.640 0.174 1.00 0.00 C ATOM 162 CG TYR A 13 4.047 5.850 -0.256 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.739 6.172 -1.564 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.023 5.720 0.657 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.423 6.358 -1.948 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.717 5.906 0.272 1.00 0.00 C ATOM 167 CZ TYR A 13 1.402 6.223 -1.028 1.00 0.00 C ATOM 168 OH TYR A 13 0.084 6.395 -1.402 1.00 0.00 O ATOM 0 H TYR A 13 7.874 5.973 1.115 1.00 0.00 H new ATOM 0 HA TYR A 13 6.133 7.480 -0.767 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.001 4.962 -0.517 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.536 5.175 1.159 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.530 6.279 -2.291 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.249 5.470 1.683 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.193 6.610 -2.973 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.927 5.802 1.001 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.360 5.522 -1.447 1.00 0.00 H new ATOM 178 N SER A 14 5.413 9.140 0.933 1.00 0.00 N ATOM 179 CA SER A 14 4.805 10.093 1.904 1.00 0.00 C ATOM 180 C SER A 14 3.303 10.220 1.657 1.00 0.00 C ATOM 181 O SER A 14 2.799 11.305 1.444 1.00 0.00 O ATOM 182 CB SER A 14 5.459 11.466 1.718 1.00 0.00 C ATOM 183 OG SER A 14 5.131 11.829 0.385 1.00 0.00 O ATOM 0 H SER A 14 5.672 9.541 0.032 1.00 0.00 H new ATOM 0 HA SER A 14 4.966 9.725 2.917 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.074 12.191 2.435 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.538 11.416 1.863 1.00 0.00 H new ATOM 0 HG SER A 14 4.195 12.116 0.345 1.00 0.00 H new ATOM 189 N GLY A 15 2.625 9.104 1.686 1.00 0.00 N ATOM 190 CA GLY A 15 1.152 9.120 1.457 1.00 0.00 C ATOM 191 C GLY A 15 0.415 8.254 2.500 1.00 0.00 C ATOM 192 O GLY A 15 1.031 7.546 3.276 1.00 0.00 O ATOM 0 H GLY A 15 3.028 8.183 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.785 10.145 1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.933 8.752 0.455 1.00 0.00 H new ATOM 196 N PRO A 16 -0.903 8.337 2.488 1.00 0.00 N ATOM 197 CA PRO A 16 -1.731 7.566 3.414 1.00 0.00 C ATOM 198 C PRO A 16 -1.472 6.079 3.244 1.00 0.00 C ATOM 199 O PRO A 16 -0.958 5.658 2.239 1.00 0.00 O ATOM 200 CB PRO A 16 -3.180 7.888 3.024 1.00 0.00 C ATOM 201 CG PRO A 16 -3.126 8.818 1.783 1.00 0.00 C ATOM 202 CD PRO A 16 -1.649 9.179 1.544 1.00 0.00 C ATOM 0 HA PRO A 16 -1.516 7.817 4.453 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.729 6.974 2.796 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.701 8.376 3.848 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.545 8.318 0.910 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.719 9.717 1.951 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.354 8.977 0.514 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.465 10.238 1.727 1.00 0.00 H new ATOM 210 N THR A 17 -1.850 5.316 4.220 1.00 0.00 N ATOM 211 CA THR A 17 -1.604 3.844 4.136 1.00 0.00 C ATOM 212 C THR A 17 -2.872 3.064 4.478 1.00 0.00 C ATOM 213 O THR A 17 -2.818 1.901 4.821 1.00 0.00 O ATOM 214 CB THR A 17 -0.481 3.485 5.113 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.003 3.800 6.403 1.00 0.00 O ATOM 216 CG2 THR A 17 0.730 4.408 4.928 1.00 0.00 C ATOM 0 H THR A 17 -2.316 5.636 5.069 1.00 0.00 H new ATOM 0 HA THR A 17 -1.315 3.579 3.119 1.00 0.00 H new ATOM 0 HB THR A 17 -0.177 2.448 4.970 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.332 3.592 7.087 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.511 4.129 5.635 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.110 4.311 3.911 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.431 5.441 5.106 1.00 0.00 H new ATOM 224 N VAL A 18 -3.988 3.725 4.375 1.00 0.00 N ATOM 225 CA VAL A 18 -5.273 3.037 4.660 1.00 0.00 C ATOM 226 C VAL A 18 -5.753 2.315 3.399 1.00 0.00 C ATOM 227 O VAL A 18 -6.043 2.941 2.400 1.00 0.00 O ATOM 228 CB VAL A 18 -6.320 4.075 5.076 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.533 3.349 5.659 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.728 5.003 6.142 1.00 0.00 C ATOM 0 H VAL A 18 -4.066 4.706 4.107 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.131 2.315 5.464 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.618 4.664 4.209 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.285 4.079 5.959 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.954 2.682 4.907 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.226 2.767 6.528 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.474 5.741 6.437 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.434 4.416 7.012 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.854 5.513 5.736 1.00 0.00 H new ATOM 240 N CYS A 19 -5.825 1.014 3.466 1.00 0.00 N ATOM 241 CA CYS A 19 -6.276 0.246 2.267 1.00 0.00 C ATOM 242 C CYS A 19 -7.802 0.200 2.215 1.00 0.00 C ATOM 243 O CYS A 19 -8.454 0.118 3.237 1.00 0.00 O ATOM 244 CB CYS A 19 -5.734 -1.172 2.343 1.00 0.00 C ATOM 245 SG CYS A 19 -3.996 -1.453 1.886 1.00 0.00 S ATOM 0 H CYS A 19 -5.595 0.454 4.287 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.903 0.738 1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.871 -1.527 3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.353 -1.800 1.702 1.00 0.00 H new ATOM 250 N ALA A 20 -8.345 0.253 1.027 1.00 0.00 N ATOM 251 CA ALA A 20 -9.828 0.213 0.909 1.00 0.00 C ATOM 252 C ALA A 20 -10.385 -0.986 1.671 1.00 0.00 C ATOM 253 O ALA A 20 -9.652 -1.864 2.089 1.00 0.00 O ATOM 254 CB ALA A 20 -10.222 0.088 -0.561 1.00 0.00 C ATOM 0 H ALA A 20 -7.833 0.321 0.147 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.236 1.132 1.329 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.308 0.059 -0.645 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.838 0.945 -1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.801 -0.829 -0.974 1.00 0.00 H new ATOM 260 N SER A 21 -11.673 -1.003 1.825 1.00 0.00 N ATOM 261 CA SER A 21 -12.307 -2.126 2.553 1.00 0.00 C ATOM 262 C SER A 21 -12.161 -3.428 1.761 1.00 0.00 C ATOM 263 O SER A 21 -12.227 -3.433 0.549 1.00 0.00 O ATOM 264 CB SER A 21 -13.785 -1.811 2.738 1.00 0.00 C ATOM 265 OG SER A 21 -14.347 -1.995 1.445 1.00 0.00 O ATOM 0 H SER A 21 -12.314 -0.289 1.479 1.00 0.00 H new ATOM 0 HA SER A 21 -11.820 -2.251 3.520 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.245 -2.475 3.470 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.933 -0.792 3.095 1.00 0.00 H new ATOM 0 HG SER A 21 -15.309 -1.811 1.477 1.00 0.00 H new ATOM 271 N GLY A 22 -11.967 -4.503 2.468 1.00 0.00 N ATOM 272 CA GLY A 22 -11.817 -5.809 1.783 1.00 0.00 C ATOM 273 C GLY A 22 -10.351 -6.069 1.399 1.00 0.00 C ATOM 274 O GLY A 22 -9.973 -7.190 1.124 1.00 0.00 O ATOM 0 H GLY A 22 -11.906 -4.532 3.486 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.172 -6.607 2.434 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.439 -5.827 0.888 1.00 0.00 H new ATOM 278 N THR A 23 -9.565 -5.021 1.394 1.00 0.00 N ATOM 279 CA THR A 23 -8.120 -5.174 1.031 1.00 0.00 C ATOM 280 C THR A 23 -7.233 -4.863 2.229 1.00 0.00 C ATOM 281 O THR A 23 -7.693 -4.371 3.237 1.00 0.00 O ATOM 282 CB THR A 23 -7.789 -4.203 -0.103 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.711 -3.127 0.054 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.108 -4.818 -1.460 1.00 0.00 C ATOM 0 H THR A 23 -9.858 -4.071 1.624 1.00 0.00 H new ATOM 0 HA THR A 23 -7.939 -6.202 0.717 1.00 0.00 H new ATOM 0 HB THR A 23 -6.736 -3.924 -0.065 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.607 -2.735 0.946 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.863 -4.106 -2.249 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.520 -5.726 -1.595 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.169 -5.062 -1.508 1.00 0.00 H new ATOM 292 N THR A 24 -5.975 -5.160 2.089 1.00 0.00 N ATOM 293 CA THR A 24 -5.030 -4.892 3.208 1.00 0.00 C ATOM 294 C THR A 24 -3.674 -4.463 2.661 1.00 0.00 C ATOM 295 O THR A 24 -3.353 -4.724 1.521 1.00 0.00 O ATOM 296 CB THR A 24 -4.864 -6.164 4.040 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.255 -7.224 3.172 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.854 -6.203 5.200 1.00 0.00 C ATOM 0 H THR A 24 -5.560 -5.574 1.254 1.00 0.00 H new ATOM 0 HA THR A 24 -5.429 -4.090 3.830 1.00 0.00 H new ATOM 0 HB THR A 24 -3.847 -6.225 4.427 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.172 -8.080 3.642 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.709 -7.120 5.771 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.689 -5.342 5.848 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.872 -6.175 4.811 1.00 0.00 H new ATOM 306 N CYS A 25 -2.899 -3.823 3.490 1.00 0.00 N ATOM 307 CA CYS A 25 -1.563 -3.357 3.021 1.00 0.00 C ATOM 308 C CYS A 25 -0.548 -4.497 3.032 1.00 0.00 C ATOM 309 O CYS A 25 -0.230 -5.042 4.071 1.00 0.00 O ATOM 310 CB CYS A 25 -1.068 -2.237 3.928 1.00 0.00 C ATOM 311 SG CYS A 25 0.357 -1.281 3.348 1.00 0.00 S ATOM 0 H CYS A 25 -3.127 -3.604 4.460 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.667 -2.995 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.894 -1.546 4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.814 -2.671 4.895 1.00 0.00 H new ATOM 316 N GLN A 26 -0.067 -4.826 1.866 1.00 0.00 N ATOM 317 CA GLN A 26 0.946 -5.913 1.748 1.00 0.00 C ATOM 318 C GLN A 26 2.277 -5.319 1.275 1.00 0.00 C ATOM 319 O GLN A 26 2.308 -4.501 0.377 1.00 0.00 O ATOM 320 CB GLN A 26 0.452 -6.944 0.731 1.00 0.00 C ATOM 321 CG GLN A 26 -0.951 -7.409 1.137 1.00 0.00 C ATOM 322 CD GLN A 26 -1.153 -8.860 0.699 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.513 -9.338 -0.218 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.034 -9.594 1.325 1.00 0.00 N ATOM 0 H GLN A 26 -0.333 -4.387 0.985 1.00 0.00 H new ATOM 0 HA GLN A 26 1.091 -6.393 2.716 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.430 -6.508 -0.268 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.134 -7.793 0.693 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.076 -7.323 2.216 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.705 -6.770 0.677 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.573 -9.198 2.095 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.182 -10.563 1.044 1.00 0.00 H new ATOM 333 N VAL A 27 3.345 -5.740 1.886 1.00 0.00 N ATOM 334 CA VAL A 27 4.677 -5.193 1.494 1.00 0.00 C ATOM 335 C VAL A 27 5.233 -5.933 0.278 1.00 0.00 C ATOM 336 O VAL A 27 5.237 -7.147 0.237 1.00 0.00 O ATOM 337 CB VAL A 27 5.637 -5.366 2.672 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.045 -4.937 2.249 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.169 -4.483 3.829 1.00 0.00 C ATOM 0 H VAL A 27 3.358 -6.433 2.634 1.00 0.00 H new ATOM 0 HA VAL A 27 4.569 -4.140 1.235 1.00 0.00 H new ATOM 0 HB VAL A 27 5.653 -6.410 2.984 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.730 -5.060 3.088 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.378 -5.554 1.415 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.030 -3.891 1.943 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.848 -4.600 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.162 -3.440 3.511 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.163 -4.778 4.128 1.00 0.00 H new ATOM 349 N LEU A 28 5.696 -5.184 -0.693 1.00 0.00 N ATOM 350 CA LEU A 28 6.265 -5.839 -1.902 1.00 0.00 C ATOM 351 C LEU A 28 7.786 -5.920 -1.718 1.00 0.00 C ATOM 352 O LEU A 28 8.385 -6.971 -1.823 1.00 0.00 O ATOM 353 CB LEU A 28 5.979 -4.979 -3.140 1.00 0.00 C ATOM 354 CG LEU A 28 5.909 -5.885 -4.397 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.519 -6.533 -4.473 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.092 -5.061 -5.676 1.00 0.00 C ATOM 0 H LEU A 28 5.703 -4.164 -0.698 1.00 0.00 H new ATOM 0 HA LEU A 28 5.824 -6.827 -2.033 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.039 -4.442 -3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.760 -4.229 -3.263 1.00 0.00 H new ATOM 0 HG LEU A 28 6.699 -6.632 -4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.463 -7.171 -5.355 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.348 -7.133 -3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.758 -5.755 -4.539 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.039 -5.719 -6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.304 -4.310 -5.741 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.063 -4.567 -5.654 1.00 0.00 H new ATOM 368 N ASN A 29 8.363 -4.776 -1.447 1.00 0.00 N ATOM 369 CA ASN A 29 9.838 -4.694 -1.216 1.00 0.00 C ATOM 370 C ASN A 29 10.102 -3.524 -0.222 1.00 0.00 C ATOM 371 O ASN A 29 9.182 -2.802 0.109 1.00 0.00 O ATOM 372 CB ASN A 29 10.536 -4.433 -2.560 1.00 0.00 C ATOM 373 CG ASN A 29 9.889 -5.280 -3.660 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.822 -4.840 -4.279 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 10.354 -6.359 -3.972 1.00 0.00 N flip ATOM 0 H ASN A 29 7.870 -3.886 -1.375 1.00 0.00 H new ATOM 0 HA ASN A 29 10.227 -5.622 -0.797 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.467 -3.376 -2.816 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.596 -4.673 -2.481 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.185 -6.713 -3.497 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.913 -6.911 -4.708 1.00 0.00 H new ATOM 382 N PRO A 30 11.344 -3.337 0.247 1.00 0.00 N ATOM 383 CA PRO A 30 11.628 -2.252 1.202 1.00 0.00 C ATOM 384 C PRO A 30 11.537 -0.880 0.531 1.00 0.00 C ATOM 385 O PRO A 30 12.128 0.080 0.987 1.00 0.00 O ATOM 386 CB PRO A 30 13.071 -2.509 1.676 1.00 0.00 C ATOM 387 CG PRO A 30 13.524 -3.854 1.030 1.00 0.00 C ATOM 388 CD PRO A 30 12.520 -4.164 -0.091 1.00 0.00 C ATOM 0 HA PRO A 30 10.909 -2.245 2.021 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.728 -1.694 1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.116 -2.568 2.763 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.535 -3.771 0.632 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.537 -4.654 1.770 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.922 -3.905 -1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.268 -5.224 -0.120 1.00 0.00 H new ATOM 396 N TYR A 31 10.795 -0.820 -0.538 1.00 0.00 N ATOM 397 CA TYR A 31 10.631 0.468 -1.251 1.00 0.00 C ATOM 398 C TYR A 31 9.294 0.482 -1.984 1.00 0.00 C ATOM 399 O TYR A 31 9.095 1.250 -2.906 1.00 0.00 O ATOM 400 CB TYR A 31 11.762 0.612 -2.267 1.00 0.00 C ATOM 401 CG TYR A 31 13.064 0.963 -1.539 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.410 2.280 -1.317 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.910 -0.033 -1.100 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.585 2.596 -0.664 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.087 0.281 -0.447 1.00 0.00 C ATOM 406 CZ TYR A 31 15.433 1.598 -0.224 1.00 0.00 C ATOM 407 OH TYR A 31 16.608 1.913 0.426 1.00 0.00 O ATOM 0 H TYR A 31 10.296 -1.610 -0.946 1.00 0.00 H new ATOM 0 HA TYR A 31 10.658 1.291 -0.537 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.884 -0.317 -2.825 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.517 1.389 -2.991 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.757 3.070 -1.657 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.651 -1.068 -1.268 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.843 3.631 -0.496 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.740 -0.510 -0.109 1.00 0.00 H new ATOM 0 HH TYR A 31 17.080 1.089 0.666 1.00 0.00 H new ATOM 417 N TYR A 32 8.398 -0.371 -1.555 1.00 0.00 N ATOM 418 CA TYR A 32 7.071 -0.431 -2.225 1.00 0.00 C ATOM 419 C TYR A 32 6.119 -1.376 -1.491 1.00 0.00 C ATOM 420 O TYR A 32 6.467 -2.502 -1.199 1.00 0.00 O ATOM 421 CB TYR A 32 7.268 -0.977 -3.632 1.00 0.00 C ATOM 422 CG TYR A 32 5.967 -0.835 -4.416 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.499 0.389 -4.843 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.253 -1.942 -4.700 1.00 0.00 C ATOM 425 CE1 TYR A 32 4.313 0.463 -5.547 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.104 -1.897 -5.372 1.00 0.00 C ATOM 427 CZ TYR A 32 3.599 -0.691 -5.821 1.00 0.00 C ATOM 428 OH TYR A 32 2.417 -0.639 -6.532 1.00 0.00 O ATOM 0 H TYR A 32 8.529 -1.020 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 32 6.644 0.572 -2.231 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.070 -0.436 -4.135 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.568 -2.024 -3.589 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.058 1.288 -4.628 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.626 -2.901 -4.371 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.943 1.420 -5.883 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.562 -2.810 -5.568 1.00 0.00 H new ATOM 0 HH TYR A 32 2.054 -1.544 -6.631 1.00 0.00 H new ATOM 438 N SER A 33 4.936 -0.896 -1.209 1.00 0.00 N ATOM 439 CA SER A 33 3.927 -1.768 -0.534 1.00 0.00 C ATOM 440 C SER A 33 2.565 -1.574 -1.190 1.00 0.00 C ATOM 441 O SER A 33 2.025 -0.490 -1.189 1.00 0.00 O ATOM 442 CB SER A 33 3.825 -1.403 0.934 1.00 0.00 C ATOM 443 OG SER A 33 5.076 -1.797 1.481 1.00 0.00 O ATOM 0 H SER A 33 4.626 0.054 -1.414 1.00 0.00 H new ATOM 0 HA SER A 33 4.239 -2.808 -0.628 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.651 -0.335 1.067 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.998 -1.923 1.417 1.00 0.00 H new ATOM 0 HG SER A 33 5.157 -1.451 2.394 1.00 0.00 H new ATOM 449 N GLN A 34 2.038 -2.634 -1.727 1.00 0.00 N ATOM 450 CA GLN A 34 0.716 -2.534 -2.426 1.00 0.00 C ATOM 451 C GLN A 34 -0.450 -3.014 -1.547 1.00 0.00 C ATOM 452 O GLN A 34 -0.261 -3.762 -0.612 1.00 0.00 O ATOM 453 CB GLN A 34 0.778 -3.405 -3.679 1.00 0.00 C ATOM 454 CG GLN A 34 -0.340 -2.995 -4.637 1.00 0.00 C ATOM 455 CD GLN A 34 -0.221 -3.811 -5.924 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.012 -5.003 -5.897 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.373 -3.209 -7.070 1.00 0.00 N ATOM 0 H GLN A 34 2.457 -3.564 -1.717 1.00 0.00 H new ATOM 0 HA GLN A 34 0.535 -1.486 -2.666 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.747 -3.294 -4.165 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.675 -4.456 -3.410 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.312 -3.163 -4.174 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.273 -1.930 -4.860 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.569 -2.208 -7.098 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.296 -3.739 -7.938 1.00 0.00 H new ATOM 466 N CYS A 35 -1.642 -2.562 -1.883 1.00 0.00 N ATOM 467 CA CYS A 35 -2.856 -2.987 -1.111 1.00 0.00 C ATOM 468 C CYS A 35 -3.463 -4.220 -1.778 1.00 0.00 C ATOM 469 O CYS A 35 -4.006 -4.124 -2.856 1.00 0.00 O ATOM 470 CB CYS A 35 -3.901 -1.858 -1.132 1.00 0.00 C ATOM 471 SG CYS A 35 -3.764 -0.533 0.098 1.00 0.00 S ATOM 0 H CYS A 35 -1.823 -1.920 -2.655 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.571 -3.211 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.873 -1.398 -2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.885 -2.314 -1.020 1.00 0.00 H new ATOM 476 N LEU A 36 -3.373 -5.346 -1.123 1.00 0.00 N ATOM 477 CA LEU A 36 -3.920 -6.599 -1.731 1.00 0.00 C ATOM 478 C LEU A 36 -4.667 -7.415 -0.671 1.00 0.00 C ATOM 479 O LEU A 36 -5.747 -6.975 -0.308 1.00 0.00 O ATOM 480 CB LEU A 36 -2.757 -7.441 -2.282 1.00 0.00 C ATOM 481 CG LEU A 36 -2.016 -6.665 -3.392 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.744 -7.434 -3.767 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.919 -6.530 -4.638 1.00 0.00 C ATOM 484 OXT LEU A 36 -4.115 -8.431 -0.284 1.00 0.00 O ATOM 0 H LEU A 36 -2.949 -5.455 -0.202 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.608 -6.336 -2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.065 -7.689 -1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.136 -8.383 -2.678 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.761 -5.669 -3.031 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.211 -6.896 -4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.103 -7.527 -2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.012 -8.427 -4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.387 -5.981 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.179 -7.522 -5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.829 -5.992 -4.372 1.00 0.00 H new TER 496 LEU A 36