USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 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 32 TYR OH : rot 130:sc= -1.17 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.222 X(o=-1.4,f=-1.5) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.159 X(o=0.36,f=-0.06) USER MOD Set 2.2: A 13 TYR OH : rot 91:sc= 0.52 USER MOD Set 3.1: A 4 HIS : no HD1:sc= -5.99! C(o=-6!,f=-4.6!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -111:sc= 0.938 (180deg=0.00681) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.229 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 7 GLN : amide:sc= 0.438 K(o=0.44,f=-1.7!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 41:sc= 0.668 USER MOD Single : A 24 THR OG1 : rot 67:sc= 1.01 USER MOD Single : A 26 GLN : amide:sc= -0.669 K(o=-0.67,f=-1.5!) USER MOD Single : A 29 ASN : amide:sc= -5.61! K(o=-5.6!,f=-2.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.551 7.073 1.815 1.00 0.00 N ATOM 2 CA THR A 1 -8.138 5.643 1.776 1.00 0.00 C ATOM 3 C THR A 1 -7.520 5.318 0.418 1.00 0.00 C ATOM 4 O THR A 1 -7.644 6.075 -0.524 1.00 0.00 O ATOM 5 CB THR A 1 -9.337 4.729 1.999 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.426 5.608 2.261 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.179 3.886 3.265 1.00 0.00 C ATOM 0 H1 THR A 1 -7.937 7.594 2.474 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.466 7.485 0.864 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.538 7.141 2.135 1.00 0.00 H new ATOM 0 HA THR A 1 -7.408 5.479 2.569 1.00 0.00 H new ATOM 0 HB THR A 1 -9.461 4.069 1.141 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.240 5.084 2.414 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.054 3.248 3.389 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.287 3.266 3.180 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.083 4.543 4.130 1.00 0.00 H new ATOM 17 N GLN A 2 -6.863 4.193 0.349 1.00 0.00 N ATOM 18 CA GLN A 2 -6.234 3.787 -0.936 1.00 0.00 C ATOM 19 C GLN A 2 -7.209 2.917 -1.736 1.00 0.00 C ATOM 20 O GLN A 2 -8.323 2.687 -1.310 1.00 0.00 O ATOM 21 CB GLN A 2 -4.961 2.984 -0.628 1.00 0.00 C ATOM 22 CG GLN A 2 -3.807 3.501 -1.490 1.00 0.00 C ATOM 23 CD GLN A 2 -3.448 4.925 -1.061 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.978 5.155 0.036 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.657 5.907 -1.895 1.00 0.00 N ATOM 0 H GLN A 2 -6.736 3.541 1.123 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.985 4.671 -1.523 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.708 3.075 0.428 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.130 1.925 -0.825 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.940 2.849 -1.385 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.091 3.487 -2.542 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.051 5.718 -2.817 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.426 6.863 -1.625 1.00 0.00 H new ATOM 34 N SER A 3 -6.770 2.457 -2.879 1.00 0.00 N ATOM 35 CA SER A 3 -7.650 1.605 -3.725 1.00 0.00 C ATOM 36 C SER A 3 -7.055 0.206 -3.873 1.00 0.00 C ATOM 37 O SER A 3 -6.008 -0.085 -3.330 1.00 0.00 O ATOM 38 CB SER A 3 -7.755 2.240 -5.102 1.00 0.00 C ATOM 39 OG SER A 3 -6.717 3.210 -5.121 1.00 0.00 O ATOM 0 H SER A 3 -5.841 2.636 -3.261 1.00 0.00 H new ATOM 0 HA SER A 3 -8.631 1.525 -3.257 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.623 1.501 -5.892 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.732 2.699 -5.255 1.00 0.00 H new ATOM 0 HG SER A 3 -6.715 3.670 -5.986 1.00 0.00 H new ATOM 45 N HIS A 4 -7.735 -0.632 -4.602 1.00 0.00 N ATOM 46 CA HIS A 4 -7.210 -2.007 -4.798 1.00 0.00 C ATOM 47 C HIS A 4 -5.922 -1.908 -5.631 1.00 0.00 C ATOM 48 O HIS A 4 -5.831 -1.085 -6.517 1.00 0.00 O ATOM 49 CB HIS A 4 -8.276 -2.835 -5.539 1.00 0.00 C ATOM 50 CG HIS A 4 -7.888 -4.324 -5.580 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.468 -5.189 -6.284 1.00 0.00 N ATOM 52 CD2 HIS A 4 -6.928 -5.027 -4.862 1.00 0.00 C ATOM 53 CE1 HIS A 4 -7.984 -6.347 -6.088 1.00 0.00 C ATOM 54 NE2 HIS A 4 -6.995 -6.340 -5.198 1.00 0.00 N ATOM 0 H HIS A 4 -8.621 -0.427 -5.065 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.988 -2.490 -3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.240 -2.720 -5.043 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.393 -2.458 -6.555 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.239 -4.597 -4.150 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.336 -7.237 -6.588 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.433 -7.120 -4.857 1.00 0.00 H new ATOM 62 N TYR A 5 -4.954 -2.728 -5.318 1.00 0.00 N ATOM 63 CA TYR A 5 -3.652 -2.662 -6.059 1.00 0.00 C ATOM 64 C TYR A 5 -3.041 -1.268 -5.888 1.00 0.00 C ATOM 65 O TYR A 5 -2.307 -0.797 -6.736 1.00 0.00 O ATOM 66 CB TYR A 5 -3.855 -2.955 -7.553 1.00 0.00 C ATOM 67 CG TYR A 5 -4.467 -4.334 -7.731 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.717 -5.451 -7.465 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.767 -4.483 -8.158 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.254 -6.712 -7.620 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.309 -5.739 -8.317 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.557 -6.867 -8.048 1.00 0.00 C ATOM 73 OH TYR A 5 -6.098 -8.126 -8.205 1.00 0.00 O ATOM 0 H TYR A 5 -5.004 -3.438 -4.587 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.980 -3.416 -5.649 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.504 -2.200 -7.996 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.900 -2.901 -8.076 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.696 -5.342 -7.131 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.366 -3.609 -8.370 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.652 -7.582 -7.405 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.330 -5.843 -8.655 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.025 -8.048 -8.512 1.00 0.00 H new ATOM 83 N GLY A 6 -3.365 -0.641 -4.785 1.00 0.00 N ATOM 84 CA GLY A 6 -2.829 0.718 -4.514 1.00 0.00 C ATOM 85 C GLY A 6 -1.601 0.652 -3.592 1.00 0.00 C ATOM 86 O GLY A 6 -1.424 -0.298 -2.857 1.00 0.00 O ATOM 0 H GLY A 6 -3.979 -1.016 -4.062 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.557 1.200 -5.453 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.602 1.332 -4.053 1.00 0.00 H new ATOM 90 N GLN A 7 -0.775 1.658 -3.657 1.00 0.00 N ATOM 91 CA GLN A 7 0.440 1.661 -2.793 1.00 0.00 C ATOM 92 C GLN A 7 0.138 2.260 -1.417 1.00 0.00 C ATOM 93 O GLN A 7 -0.212 3.417 -1.310 1.00 0.00 O ATOM 94 CB GLN A 7 1.520 2.490 -3.463 1.00 0.00 C ATOM 95 CG GLN A 7 2.806 2.313 -2.673 1.00 0.00 C ATOM 96 CD GLN A 7 3.963 2.916 -3.438 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.864 3.236 -4.605 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.075 3.081 -2.813 1.00 0.00 N ATOM 0 H GLN A 7 -0.885 2.471 -4.264 1.00 0.00 H new ATOM 0 HA GLN A 7 0.771 0.631 -2.658 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.660 2.170 -4.496 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.232 3.541 -3.491 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.714 2.792 -1.698 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.990 1.254 -2.492 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.154 2.811 -1.833 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.878 3.482 -3.298 1.00 0.00 H new ATOM 107 N CYS A 8 0.280 1.455 -0.388 1.00 0.00 N ATOM 108 CA CYS A 8 0.021 1.958 0.976 1.00 0.00 C ATOM 109 C CYS A 8 1.330 2.249 1.703 1.00 0.00 C ATOM 110 O CYS A 8 1.352 3.017 2.643 1.00 0.00 O ATOM 111 CB CYS A 8 -0.733 0.891 1.757 1.00 0.00 C ATOM 112 SG CYS A 8 -0.346 -0.841 1.413 1.00 0.00 S ATOM 0 H CYS A 8 0.564 0.477 -0.446 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.560 2.877 0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.559 1.068 2.818 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.799 1.037 1.580 1.00 0.00 H new ATOM 117 N GLY A 9 2.401 1.637 1.261 1.00 0.00 N ATOM 118 CA GLY A 9 3.693 1.885 1.959 1.00 0.00 C ATOM 119 C GLY A 9 4.897 1.781 1.017 1.00 0.00 C ATOM 120 O GLY A 9 4.752 1.708 -0.191 1.00 0.00 O ATOM 0 H GLY A 9 2.436 0.995 0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.674 2.877 2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.808 1.167 2.771 1.00 0.00 H new ATOM 124 N GLY A 10 6.063 1.768 1.613 1.00 0.00 N ATOM 125 CA GLY A 10 7.308 1.699 0.821 1.00 0.00 C ATOM 126 C GLY A 10 8.092 3.005 0.987 1.00 0.00 C ATOM 127 O GLY A 10 7.534 4.076 0.879 1.00 0.00 O ATOM 0 H GLY A 10 6.197 1.803 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.914 0.854 1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.074 1.534 -0.231 1.00 0.00 H new ATOM 131 N ILE A 11 9.362 2.896 1.249 1.00 0.00 N ATOM 132 CA ILE A 11 10.160 4.137 1.436 1.00 0.00 C ATOM 133 C ILE A 11 9.920 5.106 0.278 1.00 0.00 C ATOM 134 O ILE A 11 9.558 4.705 -0.811 1.00 0.00 O ATOM 135 CB ILE A 11 11.638 3.776 1.518 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.854 2.914 2.772 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.461 5.065 1.633 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.277 2.349 2.782 1.00 0.00 C ATOM 0 H ILE A 11 9.875 2.019 1.341 1.00 0.00 H new ATOM 0 HA ILE A 11 9.852 4.625 2.361 1.00 0.00 H new ATOM 0 HB ILE A 11 11.949 3.227 0.629 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.685 3.512 3.668 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.130 2.099 2.792 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.521 4.816 1.692 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.283 5.689 0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.165 5.607 2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.420 1.740 3.674 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.431 1.735 1.895 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.994 3.170 2.784 1.00 0.00 H new ATOM 150 N GLY A 12 10.134 6.363 0.542 1.00 0.00 N ATOM 151 CA GLY A 12 9.904 7.382 -0.513 1.00 0.00 C ATOM 152 C GLY A 12 8.411 7.745 -0.584 1.00 0.00 C ATOM 153 O GLY A 12 8.036 8.769 -1.120 1.00 0.00 O ATOM 0 H GLY A 12 10.457 6.726 1.439 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.493 8.274 -0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.239 7.000 -1.477 1.00 0.00 H new ATOM 157 N TYR A 13 7.602 6.882 -0.031 1.00 0.00 N ATOM 158 CA TYR A 13 6.128 7.124 -0.034 1.00 0.00 C ATOM 159 C TYR A 13 5.749 8.058 1.118 1.00 0.00 C ATOM 160 O TYR A 13 6.377 8.049 2.158 1.00 0.00 O ATOM 161 CB TYR A 13 5.426 5.770 0.157 1.00 0.00 C ATOM 162 CG TYR A 13 3.903 5.901 -0.035 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.369 6.286 -1.251 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.042 5.627 1.011 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.001 6.388 -1.416 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.679 5.729 0.845 1.00 0.00 C ATOM 167 CZ TYR A 13 1.145 6.107 -0.367 1.00 0.00 C ATOM 168 OH TYR A 13 -0.227 6.192 -0.534 1.00 0.00 O ATOM 0 H TYR A 13 7.898 6.018 0.424 1.00 0.00 H new ATOM 0 HA TYR A 13 5.826 7.587 -0.974 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.824 5.047 -0.555 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.638 5.385 1.154 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.026 6.509 -2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.443 5.330 1.969 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.597 6.689 -2.371 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.022 5.510 1.674 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.577 5.320 -0.812 1.00 0.00 H new ATOM 178 N SER A 14 4.735 8.847 0.906 1.00 0.00 N ATOM 179 CA SER A 14 4.294 9.784 1.980 1.00 0.00 C ATOM 180 C SER A 14 2.770 9.853 2.002 1.00 0.00 C ATOM 181 O SER A 14 2.188 10.698 2.653 1.00 0.00 O ATOM 182 CB SER A 14 4.863 11.176 1.697 1.00 0.00 C ATOM 183 OG SER A 14 3.988 11.718 0.721 1.00 0.00 O ATOM 0 H SER A 14 4.194 8.886 0.042 1.00 0.00 H new ATOM 0 HA SER A 14 4.654 9.429 2.946 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.883 11.789 2.598 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.887 11.120 1.327 1.00 0.00 H new ATOM 0 HG SER A 14 4.284 12.621 0.482 1.00 0.00 H new ATOM 189 N GLY A 15 2.160 8.957 1.282 1.00 0.00 N ATOM 190 CA GLY A 15 0.683 8.932 1.231 1.00 0.00 C ATOM 191 C GLY A 15 0.112 8.100 2.390 1.00 0.00 C ATOM 192 O GLY A 15 0.843 7.631 3.241 1.00 0.00 O ATOM 0 H GLY A 15 2.626 8.240 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.295 9.949 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.354 8.513 0.280 1.00 0.00 H new ATOM 196 N PRO A 16 -1.193 7.937 2.396 1.00 0.00 N ATOM 197 CA PRO A 16 -1.860 7.164 3.437 1.00 0.00 C ATOM 198 C PRO A 16 -1.512 5.691 3.290 1.00 0.00 C ATOM 199 O PRO A 16 -1.218 5.234 2.204 1.00 0.00 O ATOM 200 CB PRO A 16 -3.357 7.373 3.201 1.00 0.00 C ATOM 201 CG PRO A 16 -3.503 8.118 1.849 1.00 0.00 C ATOM 202 CD PRO A 16 -2.085 8.503 1.379 1.00 0.00 C ATOM 0 HA PRO A 16 -1.557 7.477 4.436 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.880 6.417 3.173 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.798 7.954 4.011 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.992 7.482 1.111 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.123 9.007 1.965 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.870 8.095 0.391 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.970 9.585 1.309 1.00 0.00 H new ATOM 210 N THR A 17 -1.578 4.978 4.373 1.00 0.00 N ATOM 211 CA THR A 17 -1.218 3.526 4.324 1.00 0.00 C ATOM 212 C THR A 17 -2.420 2.639 4.646 1.00 0.00 C ATOM 213 O THR A 17 -2.263 1.467 4.924 1.00 0.00 O ATOM 214 CB THR A 17 -0.099 3.261 5.338 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.719 3.402 6.611 1.00 0.00 O ATOM 216 CG2 THR A 17 0.976 4.348 5.285 1.00 0.00 C ATOM 0 H THR A 17 -1.863 5.328 5.288 1.00 0.00 H new ATOM 0 HA THR A 17 -0.886 3.284 3.314 1.00 0.00 H new ATOM 0 HB THR A 17 0.358 2.291 5.142 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.058 3.243 7.316 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.753 4.127 6.017 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.415 4.377 4.288 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.527 5.315 5.512 1.00 0.00 H new ATOM 224 N VAL A 18 -3.594 3.210 4.600 1.00 0.00 N ATOM 225 CA VAL A 18 -4.815 2.400 4.882 1.00 0.00 C ATOM 226 C VAL A 18 -5.489 2.007 3.564 1.00 0.00 C ATOM 227 O VAL A 18 -5.963 2.850 2.831 1.00 0.00 O ATOM 228 CB VAL A 18 -5.780 3.229 5.727 1.00 0.00 C ATOM 229 CG1 VAL A 18 -6.771 2.291 6.418 1.00 0.00 C ATOM 230 CG2 VAL A 18 -4.987 3.993 6.792 1.00 0.00 C ATOM 0 H VAL A 18 -3.760 4.192 4.382 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.538 1.495 5.423 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.317 3.933 5.091 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.464 2.876 7.024 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.329 1.733 5.666 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.228 1.595 7.058 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.671 4.587 7.399 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.458 3.285 7.430 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.267 4.652 6.307 1.00 0.00 H new ATOM 240 N CYS A 19 -5.518 0.731 3.295 1.00 0.00 N ATOM 241 CA CYS A 19 -6.137 0.261 2.021 1.00 0.00 C ATOM 242 C CYS A 19 -7.661 0.359 2.068 1.00 0.00 C ATOM 243 O CYS A 19 -8.266 0.235 3.114 1.00 0.00 O ATOM 244 CB CYS A 19 -5.735 -1.179 1.792 1.00 0.00 C ATOM 245 SG CYS A 19 -3.966 -1.547 1.761 1.00 0.00 S ATOM 0 H CYS A 19 -5.143 -0.003 3.896 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.786 0.896 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.193 -1.786 2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.164 -1.503 0.844 1.00 0.00 H new ATOM 250 N ALA A 20 -8.250 0.580 0.921 1.00 0.00 N ATOM 251 CA ALA A 20 -9.734 0.689 0.863 1.00 0.00 C ATOM 252 C ALA A 20 -10.383 -0.517 1.550 1.00 0.00 C ATOM 253 O ALA A 20 -9.734 -1.512 1.811 1.00 0.00 O ATOM 254 CB ALA A 20 -10.169 0.738 -0.606 1.00 0.00 C ATOM 0 H ALA A 20 -7.769 0.689 0.028 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.051 1.596 1.379 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.255 0.818 -0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.716 1.603 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.846 -0.172 -1.112 1.00 0.00 H new ATOM 260 N SER A 21 -11.652 -0.405 1.827 1.00 0.00 N ATOM 261 CA SER A 21 -12.352 -1.531 2.500 1.00 0.00 C ATOM 262 C SER A 21 -12.326 -2.786 1.625 1.00 0.00 C ATOM 263 O SER A 21 -12.465 -2.710 0.420 1.00 0.00 O ATOM 264 CB SER A 21 -13.802 -1.126 2.753 1.00 0.00 C ATOM 265 OG SER A 21 -13.706 -0.026 3.644 1.00 0.00 O ATOM 0 H SER A 21 -12.229 0.410 1.618 1.00 0.00 H new ATOM 0 HA SER A 21 -11.846 -1.753 3.440 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.305 -0.846 1.827 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.373 -1.944 3.191 1.00 0.00 H new ATOM 0 HG SER A 21 -14.605 0.300 3.859 1.00 0.00 H new ATOM 271 N GLY A 22 -12.151 -3.914 2.253 1.00 0.00 N ATOM 272 CA GLY A 22 -12.120 -5.180 1.483 1.00 0.00 C ATOM 273 C GLY A 22 -10.682 -5.588 1.115 1.00 0.00 C ATOM 274 O GLY A 22 -10.461 -6.669 0.606 1.00 0.00 O ATOM 0 H GLY A 22 -12.029 -4.011 3.261 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.585 -5.973 2.068 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.710 -5.067 0.574 1.00 0.00 H new ATOM 278 N THR A 23 -9.741 -4.711 1.379 1.00 0.00 N ATOM 279 CA THR A 23 -8.315 -5.032 1.045 1.00 0.00 C ATOM 280 C THR A 23 -7.401 -4.816 2.246 1.00 0.00 C ATOM 281 O THR A 23 -7.834 -4.406 3.304 1.00 0.00 O ATOM 282 CB THR A 23 -7.861 -4.120 -0.092 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.573 -2.904 0.110 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.334 -4.647 -1.435 1.00 0.00 C ATOM 0 H THR A 23 -9.895 -3.798 1.806 1.00 0.00 H new ATOM 0 HA THR A 23 -8.255 -6.080 0.753 1.00 0.00 H new ATOM 0 HB THR A 23 -6.775 -4.032 -0.094 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.586 -2.687 1.066 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.997 -3.979 -2.227 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.922 -5.643 -1.601 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.423 -4.699 -1.443 1.00 0.00 H new ATOM 292 N THR A 24 -6.147 -5.103 2.045 1.00 0.00 N ATOM 293 CA THR A 24 -5.157 -4.927 3.146 1.00 0.00 C ATOM 294 C THR A 24 -3.822 -4.463 2.570 1.00 0.00 C ATOM 295 O THR A 24 -3.659 -4.404 1.369 1.00 0.00 O ATOM 296 CB THR A 24 -4.958 -6.268 3.861 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.406 -7.246 2.928 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.882 -6.408 5.069 1.00 0.00 C ATOM 0 H THR A 24 -5.763 -5.452 1.167 1.00 0.00 H new ATOM 0 HA THR A 24 -5.526 -4.181 3.849 1.00 0.00 H new ATOM 0 HB THR A 24 -3.922 -6.363 4.187 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.805 -7.260 2.154 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.710 -7.372 5.549 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.676 -5.607 5.779 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.920 -6.345 4.742 1.00 0.00 H new ATOM 306 N CYS A 25 -2.889 -4.149 3.435 1.00 0.00 N ATOM 307 CA CYS A 25 -1.560 -3.680 2.941 1.00 0.00 C ATOM 308 C CYS A 25 -0.527 -4.808 2.977 1.00 0.00 C ATOM 309 O CYS A 25 -0.367 -5.476 3.980 1.00 0.00 O ATOM 310 CB CYS A 25 -1.074 -2.535 3.823 1.00 0.00 C ATOM 311 SG CYS A 25 0.308 -1.545 3.196 1.00 0.00 S ATOM 0 H CYS A 25 -2.989 -4.196 4.449 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.675 -3.348 1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.915 -1.866 4.004 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.783 -2.950 4.788 1.00 0.00 H new ATOM 316 N GLN A 26 0.150 -4.989 1.868 1.00 0.00 N ATOM 317 CA GLN A 26 1.198 -6.050 1.794 1.00 0.00 C ATOM 318 C GLN A 26 2.514 -5.446 1.295 1.00 0.00 C ATOM 319 O GLN A 26 2.594 -4.946 0.183 1.00 0.00 O ATOM 320 CB GLN A 26 0.745 -7.144 0.821 1.00 0.00 C ATOM 321 CG GLN A 26 -0.488 -7.850 1.391 1.00 0.00 C ATOM 322 CD GLN A 26 -0.867 -9.016 0.475 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.035 -9.578 -0.211 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.110 -9.412 0.433 1.00 0.00 N ATOM 0 H GLN A 26 0.021 -4.448 1.013 1.00 0.00 H new ATOM 0 HA GLN A 26 1.348 -6.476 2.786 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.512 -6.709 -0.151 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.549 -7.863 0.664 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.281 -8.215 2.397 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.319 -7.149 1.471 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.813 -8.945 1.006 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.378 -10.188 -0.172 1.00 0.00 H new ATOM 333 N VAL A 27 3.520 -5.499 2.127 1.00 0.00 N ATOM 334 CA VAL A 27 4.835 -4.935 1.719 1.00 0.00 C ATOM 335 C VAL A 27 5.467 -5.808 0.638 1.00 0.00 C ATOM 336 O VAL A 27 5.362 -7.018 0.689 1.00 0.00 O ATOM 337 CB VAL A 27 5.752 -4.882 2.938 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.014 -4.093 2.581 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.021 -4.172 4.079 1.00 0.00 C ATOM 0 H VAL A 27 3.487 -5.905 3.062 1.00 0.00 H new ATOM 0 HA VAL A 27 4.691 -3.931 1.319 1.00 0.00 H new ATOM 0 HB VAL A 27 6.024 -5.892 3.244 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.674 -4.051 3.447 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.529 -4.585 1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.739 -3.081 2.285 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.668 -4.129 4.955 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.761 -3.160 3.770 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.112 -4.721 4.326 1.00 0.00 H new ATOM 349 N LEU A 28 6.116 -5.180 -0.321 1.00 0.00 N ATOM 350 CA LEU A 28 6.745 -5.982 -1.411 1.00 0.00 C ATOM 351 C LEU A 28 8.262 -5.997 -1.181 1.00 0.00 C ATOM 352 O LEU A 28 8.878 -7.038 -1.069 1.00 0.00 O ATOM 353 CB LEU A 28 6.463 -5.312 -2.768 1.00 0.00 C ATOM 354 CG LEU A 28 6.406 -6.412 -3.864 1.00 0.00 C ATOM 355 CD1 LEU A 28 5.010 -7.047 -3.857 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.619 -5.822 -5.259 1.00 0.00 C ATOM 0 H LEU A 28 6.233 -4.169 -0.391 1.00 0.00 H new ATOM 0 HA LEU A 28 6.341 -6.994 -1.410 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.520 -4.766 -2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.243 -4.587 -3.001 1.00 0.00 H new ATOM 0 HG LEU A 28 7.190 -7.138 -3.648 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.958 -7.821 -4.623 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.817 -7.490 -2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.261 -6.282 -4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.573 -6.618 -6.002 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.841 -5.087 -5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.595 -5.339 -5.305 1.00 0.00 H new ATOM 368 N ASN A 29 8.817 -4.816 -1.122 1.00 0.00 N ATOM 369 CA ASN A 29 10.281 -4.666 -0.876 1.00 0.00 C ATOM 370 C ASN A 29 10.475 -3.399 0.004 1.00 0.00 C ATOM 371 O ASN A 29 9.512 -2.711 0.276 1.00 0.00 O ATOM 372 CB ASN A 29 11.000 -4.517 -2.228 1.00 0.00 C ATOM 373 CG ASN A 29 10.386 -5.474 -3.254 1.00 0.00 C ATOM 374 OD1 ASN A 29 10.855 -6.578 -3.433 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.347 -5.102 -3.949 1.00 0.00 N ATOM 0 H ASN A 29 8.311 -3.937 -1.235 1.00 0.00 H new ATOM 0 HA ASN A 29 10.697 -5.534 -0.365 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.918 -3.489 -2.582 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.063 -4.730 -2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.938 -5.737 -4.634 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.944 -4.176 -3.807 1.00 0.00 H new ATOM 382 N PRO A 30 11.697 -3.095 0.444 1.00 0.00 N ATOM 383 CA PRO A 30 11.907 -1.918 1.297 1.00 0.00 C ATOM 384 C PRO A 30 11.699 -0.617 0.514 1.00 0.00 C ATOM 385 O PRO A 30 12.236 0.414 0.871 1.00 0.00 O ATOM 386 CB PRO A 30 13.372 -2.024 1.764 1.00 0.00 C ATOM 387 CG PRO A 30 13.926 -3.373 1.216 1.00 0.00 C ATOM 388 CD PRO A 30 12.922 -3.868 0.164 1.00 0.00 C ATOM 0 HA PRO A 30 11.200 -1.896 2.127 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.958 -1.185 1.389 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.433 -1.995 2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.913 -3.235 0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.035 -4.101 2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.284 -3.688 -0.848 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.746 -4.940 0.254 1.00 0.00 H new ATOM 396 N TYR A 31 10.926 -0.690 -0.540 1.00 0.00 N ATOM 397 CA TYR A 31 10.681 0.527 -1.345 1.00 0.00 C ATOM 398 C TYR A 31 9.278 0.499 -1.968 1.00 0.00 C ATOM 399 O TYR A 31 8.938 1.362 -2.751 1.00 0.00 O ATOM 400 CB TYR A 31 11.712 0.560 -2.465 1.00 0.00 C ATOM 401 CG TYR A 31 13.119 0.475 -1.871 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.739 1.599 -1.366 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.790 -0.731 -1.835 1.00 0.00 C ATOM 404 CE1 TYR A 31 15.009 1.519 -0.832 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.059 -0.813 -1.302 1.00 0.00 C ATOM 406 CZ TYR A 31 15.679 0.311 -0.796 1.00 0.00 C ATOM 407 OH TYR A 31 16.949 0.230 -0.264 1.00 0.00 O ATOM 0 H TYR A 31 10.461 -1.536 -0.870 1.00 0.00 H new ATOM 0 HA TYR A 31 10.757 1.406 -0.704 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.545 -0.271 -3.151 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.606 1.478 -3.044 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.226 2.549 -1.389 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.316 -1.619 -2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.483 2.407 -0.439 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.571 -1.764 -1.280 1.00 0.00 H new ATOM 0 HH TYR A 31 17.268 -0.695 -0.319 1.00 0.00 H new ATOM 417 N TYR A 32 8.488 -0.484 -1.613 1.00 0.00 N ATOM 418 CA TYR A 32 7.119 -0.557 -2.210 1.00 0.00 C ATOM 419 C TYR A 32 6.195 -1.468 -1.419 1.00 0.00 C ATOM 420 O TYR A 32 6.595 -2.519 -0.958 1.00 0.00 O ATOM 421 CB TYR A 32 7.231 -1.155 -3.606 1.00 0.00 C ATOM 422 CG TYR A 32 5.831 -1.372 -4.184 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.946 -0.324 -4.350 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.441 -2.622 -4.544 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.688 -0.554 -4.873 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.211 -2.864 -5.051 1.00 0.00 C ATOM 427 CZ TYR A 32 3.309 -1.833 -5.229 1.00 0.00 C ATOM 428 OH TYR A 32 2.060 -2.073 -5.768 1.00 0.00 O ATOM 0 H TYR A 32 8.724 -1.223 -0.951 1.00 0.00 H new ATOM 0 HA TYR A 32 6.711 0.454 -2.213 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.804 -0.490 -4.253 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.770 -2.102 -3.565 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.238 0.677 -4.070 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.131 -3.444 -4.422 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.000 0.268 -5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.931 -3.872 -5.319 1.00 0.00 H new ATOM 0 HH TYR A 32 2.153 -2.604 -6.587 1.00 0.00 H new ATOM 438 N SER A 33 4.973 -1.044 -1.275 1.00 0.00 N ATOM 439 CA SER A 33 3.987 -1.896 -0.582 1.00 0.00 C ATOM 440 C SER A 33 2.634 -1.734 -1.235 1.00 0.00 C ATOM 441 O SER A 33 2.029 -0.672 -1.170 1.00 0.00 O ATOM 442 CB SER A 33 3.884 -1.496 0.860 1.00 0.00 C ATOM 443 OG SER A 33 5.199 -1.657 1.369 1.00 0.00 O ATOM 0 H SER A 33 4.620 -0.147 -1.608 1.00 0.00 H new ATOM 0 HA SER A 33 4.310 -2.935 -0.647 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.542 -0.466 0.963 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.172 -2.123 1.396 1.00 0.00 H new ATOM 0 HG SER A 33 5.215 -1.411 2.317 1.00 0.00 H new ATOM 449 N GLN A 34 2.177 -2.798 -1.826 1.00 0.00 N ATOM 450 CA GLN A 34 0.866 -2.748 -2.543 1.00 0.00 C ATOM 451 C GLN A 34 -0.311 -3.059 -1.614 1.00 0.00 C ATOM 452 O GLN A 34 -0.134 -3.587 -0.534 1.00 0.00 O ATOM 453 CB GLN A 34 0.898 -3.789 -3.668 1.00 0.00 C ATOM 454 CG GLN A 34 -0.228 -3.505 -4.671 1.00 0.00 C ATOM 455 CD GLN A 34 0.064 -4.239 -5.980 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.501 -5.373 -5.987 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.165 -3.627 -7.111 1.00 0.00 N ATOM 0 H GLN A 34 2.650 -3.702 -1.847 1.00 0.00 H new ATOM 0 HA GLN A 34 0.724 -1.739 -2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.863 -3.762 -4.174 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.784 -4.790 -3.253 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.185 -3.832 -4.263 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.308 -2.433 -4.852 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.532 -2.675 -7.111 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.023 -4.101 -7.994 1.00 0.00 H new ATOM 466 N CYS A 35 -1.498 -2.721 -2.073 1.00 0.00 N ATOM 467 CA CYS A 35 -2.723 -2.988 -1.256 1.00 0.00 C ATOM 468 C CYS A 35 -3.539 -4.122 -1.874 1.00 0.00 C ATOM 469 O CYS A 35 -4.001 -4.015 -2.992 1.00 0.00 O ATOM 470 CB CYS A 35 -3.587 -1.732 -1.220 1.00 0.00 C ATOM 471 SG CYS A 35 -3.299 -0.571 0.127 1.00 0.00 S ATOM 0 H CYS A 35 -1.667 -2.274 -2.974 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.416 -3.270 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.447 -1.199 -2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.631 -2.042 -1.181 1.00 0.00 H new ATOM 476 N LEU A 36 -3.695 -5.192 -1.133 1.00 0.00 N ATOM 477 CA LEU A 36 -4.477 -6.348 -1.662 1.00 0.00 C ATOM 478 C LEU A 36 -5.364 -6.918 -0.555 1.00 0.00 C ATOM 479 O LEU A 36 -6.461 -7.325 -0.897 1.00 0.00 O ATOM 480 CB LEU A 36 -3.518 -7.460 -2.151 1.00 0.00 C ATOM 481 CG LEU A 36 -2.412 -6.883 -3.063 1.00 0.00 C ATOM 482 CD1 LEU A 36 -1.303 -7.928 -3.210 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.986 -6.569 -4.455 1.00 0.00 C ATOM 484 OXT LEU A 36 -4.894 -6.916 0.572 1.00 0.00 O ATOM 0 H LEU A 36 -3.318 -5.313 -0.193 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.091 -6.003 -2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.064 -7.955 -1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.083 -8.218 -2.694 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.020 -5.967 -2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.515 -7.534 -3.852 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.890 -8.160 -2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.714 -8.834 -3.655 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.199 -6.163 -5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.377 -7.483 -4.902 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.789 -5.838 -4.361 1.00 0.00 H new TER 496 LEU A 36