USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 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 Set 1.1: A 1 GLY N :NH3+ 176:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 1.02 USER MOD Single : A 5 SER OG : rot 105:sc= 1.29 USER MOD Single : A 10 GLN : amide:sc= -0.928 X(o=-0.93,f=-0.65) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -0.091 (180deg=-0.404) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= 0.525 K(o=0.53,f=-4.4!) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0931 F(o=-1,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.924 -10.279 0.965 1.00 0.00 N ATOM 2 CA GLY A 1 -5.753 -10.258 -0.265 1.00 0.00 C ATOM 3 C GLY A 1 -5.733 -8.899 -0.926 1.00 0.00 C ATOM 4 O GLY A 1 -4.688 -8.255 -0.988 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.015 -11.205 1.429 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.928 -10.113 0.715 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.247 -9.534 1.614 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.386 -11.009 -0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.780 -10.528 -0.017 1.00 0.00 H new ATOM 10 N LEU A 2 -6.887 -8.456 -1.406 1.00 0.00 N ATOM 11 CA LEU A 2 -7.007 -7.145 -2.032 1.00 0.00 C ATOM 12 C LEU A 2 -8.436 -6.614 -1.912 1.00 0.00 C ATOM 13 O LEU A 2 -9.373 -7.388 -1.706 1.00 0.00 O ATOM 14 CB LEU A 2 -6.557 -7.203 -3.502 1.00 0.00 C ATOM 15 CG LEU A 2 -7.069 -8.399 -4.321 1.00 0.00 C ATOM 16 CD1 LEU A 2 -8.531 -8.226 -4.705 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.212 -8.592 -5.561 1.00 0.00 C ATOM 0 H LEU A 2 -7.757 -8.987 -1.374 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.350 -6.452 -1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.880 -6.286 -3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.467 -7.212 -3.527 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.995 -9.290 -3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.860 -9.090 -5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.137 -8.141 -3.803 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.645 -7.323 -5.305 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.585 -9.442 -6.132 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.256 -7.694 -6.177 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.180 -8.779 -5.264 1.00 0.00 H new ATOM 29 N ILE A 3 -8.585 -5.292 -2.024 1.00 0.00 N ATOM 30 CA ILE A 3 -9.896 -4.635 -1.947 1.00 0.00 C ATOM 31 C ILE A 3 -10.538 -4.858 -0.574 1.00 0.00 C ATOM 32 O ILE A 3 -11.406 -5.717 -0.411 1.00 0.00 O ATOM 33 CB ILE A 3 -10.850 -5.133 -3.064 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.237 -4.873 -4.443 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.214 -4.452 -2.963 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.031 -5.473 -5.585 1.00 0.00 C ATOM 0 H ILE A 3 -7.807 -4.649 -2.170 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.731 -3.567 -2.091 1.00 0.00 H new ATOM 0 HB ILE A 3 -10.990 -6.206 -2.933 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.153 -3.797 -4.596 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -9.225 -5.278 -4.463 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.864 -4.819 -3.758 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.662 -4.677 -1.995 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.091 -3.374 -3.064 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.536 -5.248 -6.530 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.094 -6.554 -5.456 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.035 -5.050 -5.592 1.00 0.00 H new ATOM 48 N GLU A 4 -10.095 -4.091 0.418 1.00 0.00 N ATOM 49 CA GLU A 4 -10.637 -4.212 1.771 1.00 0.00 C ATOM 50 C GLU A 4 -10.790 -2.858 2.460 1.00 0.00 C ATOM 51 O GLU A 4 -11.286 -2.787 3.585 1.00 0.00 O ATOM 52 CB GLU A 4 -9.757 -5.126 2.629 1.00 0.00 C ATOM 53 CG GLU A 4 -9.932 -6.608 2.340 1.00 0.00 C ATOM 54 CD GLU A 4 -11.341 -7.099 2.619 1.00 0.00 C ATOM 55 OE1 GLU A 4 -11.873 -6.802 3.712 1.00 0.00 O ATOM 56 OE2 GLU A 4 -11.913 -7.806 1.759 1.00 0.00 O ATOM 0 H GLU A 4 -9.368 -3.384 0.314 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.630 -4.650 1.670 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.712 -4.857 2.473 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.979 -4.943 3.680 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.685 -6.802 1.296 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.227 -7.177 2.946 1.00 0.00 H new ATOM 63 N SER A 5 -10.390 -1.788 1.791 1.00 0.00 N ATOM 64 CA SER A 5 -10.468 -0.458 2.389 1.00 0.00 C ATOM 65 C SER A 5 -10.957 0.565 1.371 1.00 0.00 C ATOM 66 O SER A 5 -10.165 1.336 0.824 1.00 0.00 O ATOM 67 CB SER A 5 -9.107 -0.038 2.958 1.00 0.00 C ATOM 68 OG SER A 5 -8.685 -0.919 3.989 1.00 0.00 O ATOM 0 H SER A 5 -10.012 -1.809 0.844 1.00 0.00 H new ATOM 0 HA SER A 5 -11.186 -0.498 3.208 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.365 -0.027 2.160 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.171 0.978 3.348 1.00 0.00 H new ATOM 0 HG SER A 5 -7.982 -1.510 3.647 1.00 0.00 H new ATOM 74 N ILE A 6 -12.273 0.567 1.136 1.00 0.00 N ATOM 75 CA ILE A 6 -12.884 1.437 0.132 1.00 0.00 C ATOM 76 C ILE A 6 -12.263 1.138 -1.229 1.00 0.00 C ATOM 77 O ILE A 6 -11.426 1.900 -1.729 1.00 0.00 O ATOM 78 CB ILE A 6 -12.709 2.937 0.478 1.00 0.00 C ATOM 79 CG1 ILE A 6 -13.194 3.220 1.908 1.00 0.00 C ATOM 80 CG2 ILE A 6 -13.472 3.804 -0.518 1.00 0.00 C ATOM 81 CD1 ILE A 6 -13.061 4.671 2.325 1.00 0.00 C ATOM 0 H ILE A 6 -12.937 -0.028 1.632 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.955 1.235 0.112 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.649 3.183 0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.239 2.922 1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.628 2.599 2.603 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -13.339 4.855 -0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.091 3.625 -1.523 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.532 3.553 -0.482 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.424 4.791 3.346 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.014 4.970 2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.650 5.298 1.655 1.00 0.00 H new ATOM 93 N ALA A 7 -12.677 0.010 -1.809 1.00 0.00 N ATOM 94 CA ALA A 7 -12.029 -0.540 -2.993 1.00 0.00 C ATOM 95 C ALA A 7 -10.586 -0.905 -2.645 1.00 0.00 C ATOM 96 O ALA A 7 -10.276 -1.166 -1.477 1.00 0.00 O ATOM 97 CB ALA A 7 -12.110 0.441 -4.158 1.00 0.00 C ATOM 0 H ALA A 7 -13.466 -0.542 -1.471 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.546 -1.445 -3.313 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.620 0.010 -5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.155 0.643 -4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.612 1.372 -3.885 1.00 0.00 H new ATOM 103 N CYS A 8 -9.710 -0.967 -3.628 1.00 0.00 N ATOM 104 CA CYS A 8 -8.306 -1.184 -3.339 1.00 0.00 C ATOM 105 C CYS A 8 -7.530 0.118 -3.480 1.00 0.00 C ATOM 106 O CYS A 8 -7.962 1.048 -4.166 1.00 0.00 O ATOM 107 CB CYS A 8 -7.714 -2.249 -4.259 1.00 0.00 C ATOM 108 SG CYS A 8 -7.751 -1.829 -6.031 1.00 0.00 S ATOM 0 H CYS A 8 -9.939 -0.872 -4.617 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.225 -1.537 -2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.681 -2.431 -3.964 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.257 -3.182 -4.109 1.00 0.00 H new ATOM 113 N ILE A 9 -6.395 0.180 -2.812 1.00 0.00 N ATOM 114 CA ILE A 9 -5.518 1.326 -2.881 1.00 0.00 C ATOM 115 C ILE A 9 -4.530 1.137 -4.021 1.00 0.00 C ATOM 116 O ILE A 9 -3.912 0.079 -4.142 1.00 0.00 O ATOM 117 CB ILE A 9 -4.765 1.517 -1.551 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.766 1.643 -0.393 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.859 2.733 -1.624 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.145 2.082 0.915 1.00 0.00 C ATOM 0 H ILE A 9 -6.056 -0.567 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.116 2.219 -3.063 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.139 0.643 -1.370 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.541 2.357 -0.673 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.257 0.681 -0.245 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.335 2.853 -0.676 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.133 2.598 -2.426 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.458 3.622 -1.823 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.918 2.147 1.681 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.391 1.357 1.221 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.679 3.059 0.787 1.00 0.00 H new ATOM 132 N GLN A 10 -4.405 2.157 -4.858 1.00 0.00 N ATOM 133 CA GLN A 10 -3.601 2.062 -6.066 1.00 0.00 C ATOM 134 C GLN A 10 -2.114 2.209 -5.772 1.00 0.00 C ATOM 135 O GLN A 10 -1.716 2.676 -4.701 1.00 0.00 O ATOM 136 CB GLN A 10 -4.042 3.109 -7.095 1.00 0.00 C ATOM 137 CG GLN A 10 -3.715 4.542 -6.714 1.00 0.00 C ATOM 138 CD GLN A 10 -4.214 5.548 -7.738 1.00 0.00 C ATOM 139 OE1 GLN A 10 -4.546 6.684 -7.398 1.00 0.00 O ATOM 140 NE2 GLN A 10 -4.266 5.144 -9.000 1.00 0.00 N ATOM 0 H GLN A 10 -4.853 3.063 -4.721 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.761 1.067 -6.481 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.568 2.883 -8.050 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.118 3.023 -7.244 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.159 4.766 -5.744 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.636 4.647 -6.603 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.983 4.195 -9.244 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.589 5.782 -9.727 1.00 0.00 H new ATOM 149 N LYS A 11 -1.313 1.791 -6.742 1.00 0.00 N ATOM 150 CA LYS A 11 0.138 1.845 -6.662 1.00 0.00 C ATOM 151 C LYS A 11 0.638 3.230 -6.264 1.00 0.00 C ATOM 152 O LYS A 11 0.222 4.243 -6.829 1.00 0.00 O ATOM 153 CB LYS A 11 0.729 1.474 -8.023 1.00 0.00 C ATOM 154 CG LYS A 11 2.245 1.515 -8.063 1.00 0.00 C ATOM 155 CD LYS A 11 2.771 1.421 -9.483 1.00 0.00 C ATOM 156 CE LYS A 11 4.292 1.408 -9.515 1.00 0.00 C ATOM 157 NZ LYS A 11 4.877 2.534 -8.737 1.00 0.00 N ATOM 0 H LYS A 11 -1.659 1.400 -7.618 1.00 0.00 H new ATOM 0 HA LYS A 11 0.456 1.140 -5.894 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.395 0.472 -8.293 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.336 2.156 -8.777 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.596 2.440 -7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.647 0.693 -7.471 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.388 0.516 -9.955 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.401 2.265 -10.066 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.655 0.462 -9.112 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.633 1.466 -10.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.889 2.621 -8.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.390 3.418 -8.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.762 2.350 -7.720 1.00 0.00 H new ATOM 171 N GLY A 12 1.533 3.263 -5.292 1.00 0.00 N ATOM 172 CA GLY A 12 2.163 4.509 -4.908 1.00 0.00 C ATOM 173 C GLY A 12 1.484 5.176 -3.737 1.00 0.00 C ATOM 174 O GLY A 12 1.973 6.183 -3.224 1.00 0.00 O ATOM 0 H GLY A 12 1.836 2.448 -4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.207 4.320 -4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.159 5.190 -5.759 1.00 0.00 H new ATOM 178 N LEU A 13 0.360 4.626 -3.305 1.00 0.00 N ATOM 179 CA LEU A 13 -0.365 5.191 -2.183 1.00 0.00 C ATOM 180 C LEU A 13 -0.157 4.349 -0.930 1.00 0.00 C ATOM 181 O LEU A 13 0.074 3.140 -1.020 1.00 0.00 O ATOM 182 CB LEU A 13 -1.855 5.297 -2.502 1.00 0.00 C ATOM 183 CG LEU A 13 -2.218 6.217 -3.665 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.727 6.355 -3.779 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.569 7.582 -3.493 1.00 0.00 C ATOM 0 H LEU A 13 -0.066 3.794 -3.713 1.00 0.00 H new ATOM 0 HA LEU A 13 0.024 6.192 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.233 4.298 -2.721 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.375 5.646 -1.610 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.840 5.773 -4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.970 7.014 -4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.170 5.374 -3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.125 6.776 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.840 8.222 -4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.915 8.035 -2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.486 7.468 -3.459 1.00 0.00 H new ATOM 197 N PRO A 14 -0.220 4.987 0.255 1.00 0.00 N ATOM 198 CA PRO A 14 -0.004 4.313 1.541 1.00 0.00 C ATOM 199 C PRO A 14 -1.029 3.221 1.832 1.00 0.00 C ATOM 200 O PRO A 14 -2.209 3.354 1.507 1.00 0.00 O ATOM 201 CB PRO A 14 -0.139 5.439 2.576 1.00 0.00 C ATOM 202 CG PRO A 14 0.049 6.698 1.811 1.00 0.00 C ATOM 203 CD PRO A 14 -0.493 6.424 0.437 1.00 0.00 C ATOM 0 HA PRO A 14 0.961 3.806 1.553 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.116 5.414 3.059 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.609 5.342 3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.481 7.526 2.283 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.102 6.977 1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.559 6.644 0.372 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.004 7.029 -0.321 1.00 0.00 H new ATOM 211 N CYS A 15 -0.555 2.147 2.446 1.00 0.00 N ATOM 212 CA CYS A 15 -1.406 1.051 2.886 1.00 0.00 C ATOM 213 C CYS A 15 -0.952 0.574 4.259 1.00 0.00 C ATOM 214 O CYS A 15 0.195 0.788 4.642 1.00 0.00 O ATOM 215 CB CYS A 15 -1.361 -0.101 1.874 1.00 0.00 C ATOM 216 SG CYS A 15 0.310 -0.511 1.263 1.00 0.00 S ATOM 0 H CYS A 15 0.434 2.011 2.654 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.436 1.402 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.793 -0.989 2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.992 0.155 1.023 1.00 0.00 H new ATOM 221 N MET A 16 -1.858 -0.029 5.015 1.00 0.00 N ATOM 222 CA MET A 16 -1.512 -0.561 6.330 1.00 0.00 C ATOM 223 C MET A 16 -1.697 -2.072 6.354 1.00 0.00 C ATOM 224 O MET A 16 -1.235 -2.758 7.266 1.00 0.00 O ATOM 225 CB MET A 16 -2.361 0.091 7.430 1.00 0.00 C ATOM 226 CG MET A 16 -2.251 1.610 7.486 1.00 0.00 C ATOM 227 SD MET A 16 -3.233 2.318 8.822 1.00 0.00 S ATOM 228 CE MET A 16 -2.998 4.068 8.523 1.00 0.00 C ATOM 0 H MET A 16 -2.833 -0.163 4.745 1.00 0.00 H new ATOM 0 HA MET A 16 -0.465 -0.327 6.523 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.405 -0.181 7.277 1.00 0.00 H new ATOM 0 HB3 MET A 16 -2.063 -0.320 8.395 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.206 1.892 7.617 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.578 2.031 6.535 1.00 0.00 H new ATOM 0 HE1 MET A 16 -3.546 4.642 9.270 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.937 4.309 8.587 1.00 0.00 H new ATOM 0 HE3 MET A 16 -3.368 4.320 7.529 1.00 0.00 H new ATOM 238 N GLU A 17 -2.380 -2.582 5.345 1.00 0.00 N ATOM 239 CA GLU A 17 -2.594 -4.007 5.197 1.00 0.00 C ATOM 240 C GLU A 17 -2.367 -4.390 3.738 1.00 0.00 C ATOM 241 O GLU A 17 -2.623 -3.586 2.842 1.00 0.00 O ATOM 242 CB GLU A 17 -4.021 -4.369 5.648 1.00 0.00 C ATOM 243 CG GLU A 17 -4.324 -5.858 5.659 1.00 0.00 C ATOM 244 CD GLU A 17 -5.728 -6.155 6.140 1.00 0.00 C ATOM 245 OE1 GLU A 17 -6.658 -6.164 5.312 1.00 0.00 O ATOM 246 OE2 GLU A 17 -5.904 -6.386 7.353 1.00 0.00 O ATOM 0 H GLU A 17 -2.801 -2.019 4.606 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.893 -4.561 5.822 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.183 -3.972 6.650 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.733 -3.872 4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.194 -6.260 4.654 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.607 -6.368 6.302 1.00 0.00 H new ATOM 253 N HIS A 18 -1.858 -5.593 3.496 1.00 0.00 N ATOM 254 CA HIS A 18 -1.638 -6.068 2.128 1.00 0.00 C ATOM 255 C HIS A 18 -2.925 -6.010 1.312 1.00 0.00 C ATOM 256 O HIS A 18 -2.908 -5.623 0.144 1.00 0.00 O ATOM 257 CB HIS A 18 -1.074 -7.492 2.116 1.00 0.00 C ATOM 258 CG HIS A 18 0.419 -7.555 2.196 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.209 -7.898 1.120 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.269 -7.309 3.219 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.479 -7.859 1.478 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.543 -7.503 2.746 1.00 0.00 N ATOM 0 H HIS A 18 -1.590 -6.257 4.223 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.905 -5.404 1.670 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.496 -8.046 2.954 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.400 -7.994 1.205 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.866 -8.144 0.191 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.996 -7.015 4.222 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.322 -8.081 0.841 1.00 0.00 H new ATOM 271 N SER A 19 -4.035 -6.359 1.952 1.00 0.00 N ATOM 272 CA SER A 19 -5.338 -6.376 1.301 1.00 0.00 C ATOM 273 C SER A 19 -5.792 -4.981 0.858 1.00 0.00 C ATOM 274 O SER A 19 -6.722 -4.852 0.064 1.00 0.00 O ATOM 275 CB SER A 19 -6.367 -6.993 2.241 1.00 0.00 C ATOM 276 OG SER A 19 -5.946 -8.275 2.682 1.00 0.00 O ATOM 0 H SER A 19 -4.057 -6.637 2.933 1.00 0.00 H new ATOM 0 HA SER A 19 -5.248 -6.979 0.398 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.518 -6.340 3.100 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.327 -7.076 1.731 1.00 0.00 H new ATOM 0 HG SER A 19 -6.621 -8.651 3.285 1.00 0.00 H new ATOM 282 N ASP A 20 -5.151 -3.938 1.374 1.00 0.00 N ATOM 283 CA ASP A 20 -5.470 -2.580 0.946 1.00 0.00 C ATOM 284 C ASP A 20 -5.054 -2.381 -0.502 1.00 0.00 C ATOM 285 O ASP A 20 -5.821 -1.885 -1.319 1.00 0.00 O ATOM 286 CB ASP A 20 -4.764 -1.525 1.806 1.00 0.00 C ATOM 287 CG ASP A 20 -5.176 -1.541 3.262 1.00 0.00 C ATOM 288 OD1 ASP A 20 -6.299 -1.985 3.569 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.370 -1.090 4.110 1.00 0.00 O ATOM 0 H ASP A 20 -4.417 -4.004 2.080 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.547 -2.454 1.057 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.687 -1.681 1.742 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.969 -0.538 1.392 1.00 0.00 H new ATOM 294 N CYS A 21 -3.837 -2.801 -0.809 1.00 0.00 N ATOM 295 CA CYS A 21 -3.240 -2.579 -2.125 1.00 0.00 C ATOM 296 C CYS A 21 -3.928 -3.421 -3.197 1.00 0.00 C ATOM 297 O CYS A 21 -4.285 -4.576 -2.968 1.00 0.00 O ATOM 298 CB CYS A 21 -1.746 -2.912 -2.073 1.00 0.00 C ATOM 299 SG CYS A 21 -0.897 -2.891 -3.687 1.00 0.00 S ATOM 0 H CYS A 21 -3.234 -3.304 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.373 -1.530 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.253 -2.201 -1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.624 -3.899 -1.628 1.00 0.00 H new ATOM 304 N CYS A 22 -4.112 -2.812 -4.368 1.00 0.00 N ATOM 305 CA CYS A 22 -4.758 -3.463 -5.507 1.00 0.00 C ATOM 306 C CYS A 22 -4.037 -4.733 -5.945 1.00 0.00 C ATOM 307 O CYS A 22 -4.674 -5.663 -6.429 1.00 0.00 O ATOM 308 CB CYS A 22 -4.856 -2.494 -6.688 1.00 0.00 C ATOM 309 SG CYS A 22 -5.911 -1.041 -6.378 1.00 0.00 S ATOM 0 H CYS A 22 -3.817 -1.853 -4.554 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.757 -3.751 -5.178 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.854 -2.152 -6.947 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.243 -3.032 -7.553 1.00 0.00 H new ATOM 314 N ARG A 23 -2.718 -4.778 -5.795 1.00 0.00 N ATOM 315 CA ARG A 23 -1.971 -5.979 -6.155 1.00 0.00 C ATOM 316 C ARG A 23 -1.767 -6.887 -4.950 1.00 0.00 C ATOM 317 O ARG A 23 -1.137 -7.939 -5.056 1.00 0.00 O ATOM 318 CB ARG A 23 -0.618 -5.636 -6.789 1.00 0.00 C ATOM 319 CG ARG A 23 -0.735 -5.018 -8.172 1.00 0.00 C ATOM 320 CD ARG A 23 0.535 -5.223 -8.994 1.00 0.00 C ATOM 321 NE ARG A 23 1.699 -4.558 -8.411 1.00 0.00 N ATOM 322 CZ ARG A 23 2.944 -4.711 -8.863 1.00 0.00 C ATOM 323 NH1 ARG A 23 3.196 -5.546 -9.860 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.936 -4.025 -8.315 1.00 0.00 N ATOM 0 H ARG A 23 -2.151 -4.011 -5.433 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.569 -6.512 -6.894 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.084 -4.946 -6.136 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.016 -6.543 -6.855 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.583 -5.459 -8.697 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.939 -3.951 -8.077 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.738 -6.290 -9.081 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.374 -4.845 -10.004 1.00 0.00 H new ATOM 0 HE ARG A 23 1.550 -3.941 -7.612 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.436 -6.076 -10.286 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.150 -5.659 -10.202 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.747 -3.380 -7.548 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.889 -4.142 -8.660 1.00 0.00 H new ATOM 338 N GLY A 24 -2.306 -6.481 -3.807 1.00 0.00 N ATOM 339 CA GLY A 24 -2.181 -7.273 -2.601 1.00 0.00 C ATOM 340 C GLY A 24 -0.805 -7.171 -1.974 1.00 0.00 C ATOM 341 O GLY A 24 -0.501 -7.865 -1.005 1.00 0.00 O ATOM 0 H GLY A 24 -2.830 -5.613 -3.695 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.930 -6.948 -1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.394 -8.317 -2.833 1.00 0.00 H new ATOM 345 N VAL A 25 0.031 -6.302 -2.520 1.00 0.00 N ATOM 346 CA VAL A 25 1.385 -6.145 -2.021 1.00 0.00 C ATOM 347 C VAL A 25 1.571 -4.776 -1.383 1.00 0.00 C ATOM 348 O VAL A 25 1.493 -3.748 -2.051 1.00 0.00 O ATOM 349 CB VAL A 25 2.432 -6.327 -3.140 1.00 0.00 C ATOM 350 CG1 VAL A 25 3.841 -6.262 -2.574 1.00 0.00 C ATOM 351 CG2 VAL A 25 2.207 -7.635 -3.881 1.00 0.00 C ATOM 0 H VAL A 25 -0.205 -5.697 -3.307 1.00 0.00 H new ATOM 0 HA VAL A 25 1.537 -6.922 -1.272 1.00 0.00 H new ATOM 0 HB VAL A 25 2.315 -5.510 -3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.563 -6.393 -3.380 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.998 -5.293 -2.099 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.974 -7.053 -1.836 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.956 -7.742 -4.665 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.291 -8.468 -3.183 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.212 -7.634 -4.327 1.00 0.00 H new ATOM 361 N CYS A 26 1.822 -4.774 -0.088 1.00 0.00 N ATOM 362 CA CYS A 26 2.064 -3.543 0.640 1.00 0.00 C ATOM 363 C CYS A 26 3.495 -3.554 1.156 1.00 0.00 C ATOM 364 O CYS A 26 3.853 -4.389 1.986 1.00 0.00 O ATOM 365 CB CYS A 26 1.068 -3.405 1.800 1.00 0.00 C ATOM 366 SG CYS A 26 1.086 -1.787 2.639 1.00 0.00 S ATOM 0 H CYS A 26 1.864 -5.617 0.485 1.00 0.00 H new ATOM 0 HA CYS A 26 1.924 -2.688 -0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.063 -3.590 1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.279 -4.181 2.535 1.00 0.00 H new ATOM 371 N GLU A 27 4.318 -2.666 0.628 1.00 0.00 N ATOM 372 CA GLU A 27 5.714 -2.584 1.028 1.00 0.00 C ATOM 373 C GLU A 27 6.055 -1.163 1.428 1.00 0.00 C ATOM 374 O GLU A 27 5.719 -0.218 0.711 1.00 0.00 O ATOM 375 CB GLU A 27 6.625 -3.051 -0.104 1.00 0.00 C ATOM 376 CG GLU A 27 6.716 -4.564 -0.219 1.00 0.00 C ATOM 377 CD GLU A 27 7.558 -5.171 0.883 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.799 -5.177 0.748 1.00 0.00 O ATOM 379 OE2 GLU A 27 6.991 -5.632 1.897 1.00 0.00 O ATOM 0 H GLU A 27 4.043 -1.988 -0.082 1.00 0.00 H new ATOM 0 HA GLU A 27 5.871 -3.239 1.885 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.259 -2.644 -1.047 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.624 -2.645 0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.713 -4.990 -0.185 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.142 -4.828 -1.187 1.00 0.00 H new ATOM 386 N ALA A 28 6.703 -1.024 2.583 1.00 0.00 N ATOM 387 CA ALA A 28 7.002 0.282 3.164 1.00 0.00 C ATOM 388 C ALA A 28 5.713 1.043 3.438 1.00 0.00 C ATOM 389 O ALA A 28 5.699 2.274 3.486 1.00 0.00 O ATOM 390 CB ALA A 28 7.924 1.083 2.255 1.00 0.00 C ATOM 0 H ALA A 28 7.034 -1.811 3.140 1.00 0.00 H new ATOM 0 HA ALA A 28 7.520 0.129 4.111 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.132 2.052 2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.859 0.540 2.115 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.443 1.232 1.288 1.00 0.00 H new ATOM 396 N LEU A 29 4.641 0.279 3.635 1.00 0.00 N ATOM 397 CA LEU A 29 3.298 0.821 3.804 1.00 0.00 C ATOM 398 C LEU A 29 2.868 1.611 2.569 1.00 0.00 C ATOM 399 O LEU A 29 2.172 2.622 2.670 1.00 0.00 O ATOM 400 CB LEU A 29 3.202 1.681 5.069 1.00 0.00 C ATOM 401 CG LEU A 29 3.476 0.940 6.384 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.173 1.827 7.582 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.661 -0.342 6.458 1.00 0.00 C ATOM 0 H LEU A 29 4.682 -0.739 3.682 1.00 0.00 H new ATOM 0 HA LEU A 29 2.613 -0.018 3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.908 2.507 4.982 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.204 2.118 5.117 1.00 0.00 H new ATOM 0 HG LEU A 29 4.535 0.681 6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.375 1.278 8.502 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.802 2.717 7.544 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.124 2.123 7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.870 -0.852 7.398 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.599 -0.102 6.404 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.929 -0.992 5.625 1.00 0.00 H new ATOM 415 N PHE A 30 3.306 1.146 1.405 1.00 0.00 N ATOM 416 CA PHE A 30 2.865 1.688 0.126 1.00 0.00 C ATOM 417 C PHE A 30 2.509 0.554 -0.829 1.00 0.00 C ATOM 418 O PHE A 30 3.201 -0.466 -0.884 1.00 0.00 O ATOM 419 CB PHE A 30 3.944 2.571 -0.503 1.00 0.00 C ATOM 420 CG PHE A 30 4.084 3.922 0.139 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.270 4.971 -0.253 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.034 4.147 1.121 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.396 6.217 0.325 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.163 5.393 1.705 1.00 0.00 C ATOM 425 CZ PHE A 30 4.345 6.429 1.304 1.00 0.00 C ATOM 0 H PHE A 30 3.977 0.382 1.322 1.00 0.00 H new ATOM 0 HA PHE A 30 1.983 2.301 0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.901 2.053 -0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.717 2.705 -1.561 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.527 4.812 -1.021 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.681 3.341 1.434 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.753 7.026 0.012 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.903 5.555 2.474 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.447 7.405 1.756 1.00 0.00 H new ATOM 435 N CYS A 31 1.419 0.733 -1.562 1.00 0.00 N ATOM 436 CA CYS A 31 0.957 -0.267 -2.519 1.00 0.00 C ATOM 437 C CYS A 31 1.924 -0.371 -3.688 1.00 0.00 C ATOM 438 O CYS A 31 2.245 0.634 -4.332 1.00 0.00 O ATOM 439 CB CYS A 31 -0.449 0.088 -3.025 1.00 0.00 C ATOM 440 SG CYS A 31 -1.091 -0.984 -4.362 1.00 0.00 S ATOM 0 H CYS A 31 0.834 1.567 -1.513 1.00 0.00 H new ATOM 0 HA CYS A 31 0.915 -1.233 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.141 0.047 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.440 1.118 -3.380 1.00 0.00 H new ATOM 445 N GLN A 32 2.399 -1.581 -3.942 1.00 0.00 N ATOM 446 CA GLN A 32 3.290 -1.825 -5.060 1.00 0.00 C ATOM 447 C GLN A 32 2.495 -2.084 -6.323 1.00 0.00 C ATOM 448 O GLN A 32 1.630 -2.980 -6.309 1.00 0.00 O ATOM 449 CB GLN A 32 4.223 -3.007 -4.790 1.00 0.00 C ATOM 450 CG GLN A 32 5.203 -2.772 -3.655 1.00 0.00 C ATOM 451 CD GLN A 32 6.433 -3.656 -3.757 1.00 0.00 C ATOM 452 OE1 GLN A 32 6.271 -4.838 -4.327 1.00 0.00 O flip ATOM 453 NE2 GLN A 32 7.521 -3.273 -3.327 1.00 0.00 N flip ATOM 454 OXT GLN A 32 2.772 -1.425 -7.341 1.00 0.00 O ATOM 0 H GLN A 32 2.181 -2.408 -3.387 1.00 0.00 H new ATOM 0 HA GLN A 32 3.900 -0.931 -5.191 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.622 -3.887 -4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.782 -3.231 -5.699 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.510 -1.726 -3.655 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.704 -2.958 -2.704 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.603 -2.353 -2.894 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.340 -3.875 -3.404 1.00 0.00 H new TER 463 GLN A 32