USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -39:sc= 0.343 USER MOD Single : A 10 GLN : amide:sc= -3.34! K(o=-3.3!,f=-0.7) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 1.21 (180deg=0.918) USER MOD Single : A 16 MET CE :methyl 141:sc= -0.297 (180deg=-1.04) USER MOD Single : A 18 HIS : no HD1:sc= 0.0791 K(o=0.079,f=-1.7) USER MOD Single : A 19 SER OG : rot 180:sc=-0.00299 USER MOD Single : A 32 GLN : amide:sc= 0.582 K(o=0.58,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.522 2.196 2.624 1.00 0.00 N ATOM 2 CA GLY A 1 -13.494 1.431 1.354 1.00 0.00 C ATOM 3 C GLY A 1 -12.127 1.443 0.711 1.00 0.00 C ATOM 4 O GLY A 1 -11.918 2.106 -0.304 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.479 2.160 3.030 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.846 1.779 3.295 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.261 3.186 2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.795 0.401 1.546 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.223 1.852 0.662 1.00 0.00 H new ATOM 10 N LEU A 2 -11.189 0.718 1.309 1.00 0.00 N ATOM 11 CA LEU A 2 -9.831 0.623 0.784 1.00 0.00 C ATOM 12 C LEU A 2 -9.341 -0.819 0.864 1.00 0.00 C ATOM 13 O LEU A 2 -8.346 -1.111 1.520 1.00 0.00 O ATOM 14 CB LEU A 2 -8.883 1.538 1.567 1.00 0.00 C ATOM 15 CG LEU A 2 -9.181 3.037 1.483 1.00 0.00 C ATOM 16 CD1 LEU A 2 -8.250 3.813 2.403 1.00 0.00 C ATOM 17 CD2 LEU A 2 -9.045 3.533 0.051 1.00 0.00 C ATOM 0 H LEU A 2 -11.345 0.184 2.164 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.841 0.943 -0.258 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.906 1.241 2.615 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.867 1.368 1.209 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.209 3.201 1.806 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.473 4.878 2.333 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.393 3.479 3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.216 3.639 2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.261 4.601 0.014 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.028 3.356 -0.300 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.748 2.998 -0.588 1.00 0.00 H new ATOM 29 N ILE A 3 -10.054 -1.720 0.205 1.00 0.00 N ATOM 30 CA ILE A 3 -9.739 -3.140 0.267 1.00 0.00 C ATOM 31 C ILE A 3 -9.562 -3.729 -1.128 1.00 0.00 C ATOM 32 O ILE A 3 -10.224 -3.306 -2.076 1.00 0.00 O ATOM 33 CB ILE A 3 -10.845 -3.924 1.008 1.00 0.00 C ATOM 34 CG1 ILE A 3 -12.220 -3.595 0.416 1.00 0.00 C ATOM 35 CG2 ILE A 3 -10.808 -3.609 2.497 1.00 0.00 C ATOM 36 CD1 ILE A 3 -13.344 -4.437 0.980 1.00 0.00 C ATOM 0 H ILE A 3 -10.857 -1.492 -0.381 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.802 -3.234 0.816 1.00 0.00 H new ATOM 0 HB ILE A 3 -10.665 -4.991 0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -12.441 -2.543 0.596 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.182 -3.732 -0.665 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -11.593 -4.168 3.007 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -9.837 -3.892 2.905 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -10.967 -2.541 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.285 -4.147 0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.147 -5.490 0.776 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.410 -4.282 2.057 1.00 0.00 H new ATOM 48 N GLU A 4 -8.649 -4.692 -1.240 1.00 0.00 N ATOM 49 CA GLU A 4 -8.390 -5.413 -2.487 1.00 0.00 C ATOM 50 C GLU A 4 -9.678 -6.011 -3.048 1.00 0.00 C ATOM 51 O GLU A 4 -10.096 -7.099 -2.647 1.00 0.00 O ATOM 52 CB GLU A 4 -7.366 -6.531 -2.241 1.00 0.00 C ATOM 53 CG GLU A 4 -7.039 -7.358 -3.474 1.00 0.00 C ATOM 54 CD GLU A 4 -6.290 -8.629 -3.132 1.00 0.00 C ATOM 55 OE1 GLU A 4 -6.892 -9.519 -2.496 1.00 0.00 O ATOM 56 OE2 GLU A 4 -5.103 -8.747 -3.487 1.00 0.00 O ATOM 0 H GLU A 4 -8.063 -4.997 -0.463 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.991 -4.706 -3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.446 -6.088 -1.860 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.747 -7.193 -1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.963 -7.612 -3.994 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.441 -6.760 -4.161 1.00 0.00 H new ATOM 63 N SER A 5 -10.308 -5.279 -3.955 1.00 0.00 N ATOM 64 CA SER A 5 -11.539 -5.716 -4.593 1.00 0.00 C ATOM 65 C SER A 5 -11.854 -4.806 -5.775 1.00 0.00 C ATOM 66 O SER A 5 -11.499 -5.101 -6.916 1.00 0.00 O ATOM 67 CB SER A 5 -12.685 -5.713 -3.573 1.00 0.00 C ATOM 68 OG SER A 5 -12.704 -4.501 -2.833 1.00 0.00 O ATOM 0 H SER A 5 -9.980 -4.366 -4.269 1.00 0.00 H new ATOM 0 HA SER A 5 -11.418 -6.734 -4.965 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.636 -5.843 -4.089 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.573 -6.557 -2.893 1.00 0.00 H new ATOM 0 HG SER A 5 -11.785 -4.225 -2.634 1.00 0.00 H new ATOM 74 N ILE A 6 -12.505 -3.696 -5.488 1.00 0.00 N ATOM 75 CA ILE A 6 -12.717 -2.648 -6.469 1.00 0.00 C ATOM 76 C ILE A 6 -12.254 -1.329 -5.878 1.00 0.00 C ATOM 77 O ILE A 6 -11.460 -0.601 -6.475 1.00 0.00 O ATOM 78 CB ILE A 6 -14.199 -2.535 -6.898 1.00 0.00 C ATOM 79 CG1 ILE A 6 -14.711 -3.879 -7.433 1.00 0.00 C ATOM 80 CG2 ILE A 6 -14.359 -1.446 -7.950 1.00 0.00 C ATOM 81 CD1 ILE A 6 -16.167 -3.859 -7.853 1.00 0.00 C ATOM 0 H ILE A 6 -12.902 -3.495 -4.570 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.143 -2.897 -7.362 1.00 0.00 H new ATOM 0 HB ILE A 6 -14.794 -2.267 -6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.101 -4.175 -8.286 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.575 -4.640 -6.665 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.406 -1.376 -8.244 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.033 -0.491 -7.538 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -13.753 -1.691 -8.822 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -16.454 -4.845 -8.219 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -16.789 -3.595 -6.998 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -16.307 -3.123 -8.645 1.00 0.00 H new ATOM 93 N ALA A 7 -12.737 -1.047 -4.681 1.00 0.00 N ATOM 94 CA ALA A 7 -12.316 0.126 -3.939 1.00 0.00 C ATOM 95 C ALA A 7 -11.102 -0.206 -3.083 1.00 0.00 C ATOM 96 O ALA A 7 -11.194 -0.332 -1.865 1.00 0.00 O ATOM 97 CB ALA A 7 -13.454 0.650 -3.081 1.00 0.00 C ATOM 0 H ALA A 7 -13.428 -1.622 -4.199 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.038 0.908 -4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -13.120 1.530 -2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -14.297 0.918 -3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -13.764 -0.122 -2.376 1.00 0.00 H new ATOM 103 N CYS A 8 -9.974 -0.372 -3.746 1.00 0.00 N ATOM 104 CA CYS A 8 -8.715 -0.694 -3.090 1.00 0.00 C ATOM 105 C CYS A 8 -7.803 0.525 -3.093 1.00 0.00 C ATOM 106 O CYS A 8 -8.195 1.599 -3.554 1.00 0.00 O ATOM 107 CB CYS A 8 -8.036 -1.835 -3.837 1.00 0.00 C ATOM 108 SG CYS A 8 -7.562 -1.401 -5.535 1.00 0.00 S ATOM 0 H CYS A 8 -9.901 -0.288 -4.760 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.911 -0.992 -2.060 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.147 -2.142 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.707 -2.693 -3.863 1.00 0.00 H new ATOM 113 N ILE A 9 -6.596 0.364 -2.576 1.00 0.00 N ATOM 114 CA ILE A 9 -5.587 1.401 -2.664 1.00 0.00 C ATOM 115 C ILE A 9 -4.687 1.144 -3.869 1.00 0.00 C ATOM 116 O ILE A 9 -4.270 0.007 -4.117 1.00 0.00 O ATOM 117 CB ILE A 9 -4.742 1.468 -1.378 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.654 1.569 -0.153 1.00 0.00 C ATOM 119 CG2 ILE A 9 -3.788 2.655 -1.435 1.00 0.00 C ATOM 120 CD1 ILE A 9 -4.915 1.808 1.145 1.00 0.00 C ATOM 0 H ILE A 9 -6.292 -0.480 -2.089 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.092 2.360 -2.785 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.152 0.555 -1.296 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.366 2.380 -0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.232 0.649 -0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.197 2.691 -0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.124 2.547 -2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.360 3.577 -1.533 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.630 1.868 1.965 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.223 0.986 1.326 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.359 2.743 1.080 1.00 0.00 H new ATOM 132 N GLN A 10 -4.411 2.200 -4.621 1.00 0.00 N ATOM 133 CA GLN A 10 -3.660 2.091 -5.863 1.00 0.00 C ATOM 134 C GLN A 10 -2.154 2.168 -5.628 1.00 0.00 C ATOM 135 O GLN A 10 -1.698 2.558 -4.551 1.00 0.00 O ATOM 136 CB GLN A 10 -4.089 3.189 -6.848 1.00 0.00 C ATOM 137 CG GLN A 10 -5.554 3.123 -7.257 1.00 0.00 C ATOM 138 CD GLN A 10 -6.504 3.641 -6.190 1.00 0.00 C ATOM 139 OE1 GLN A 10 -7.627 3.159 -6.066 1.00 0.00 O ATOM 140 NE2 GLN A 10 -6.077 4.646 -5.434 1.00 0.00 N ATOM 0 H GLN A 10 -4.699 3.151 -4.389 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.883 1.113 -6.289 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.893 4.162 -6.398 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.470 3.121 -7.743 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.695 3.702 -8.170 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.812 2.090 -7.491 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.137 5.020 -5.566 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.689 5.044 -4.721 1.00 0.00 H new ATOM 149 N LYS A 11 -1.401 1.788 -6.657 1.00 0.00 N ATOM 150 CA LYS A 11 0.057 1.795 -6.627 1.00 0.00 C ATOM 151 C LYS A 11 0.616 3.148 -6.190 1.00 0.00 C ATOM 152 O LYS A 11 0.182 4.200 -6.668 1.00 0.00 O ATOM 153 CB LYS A 11 0.590 1.448 -8.021 1.00 0.00 C ATOM 154 CG LYS A 11 2.104 1.528 -8.148 1.00 0.00 C ATOM 155 CD LYS A 11 2.558 1.340 -9.589 1.00 0.00 C ATOM 156 CE LYS A 11 2.274 -0.068 -10.097 1.00 0.00 C ATOM 157 NZ LYS A 11 3.016 -1.095 -9.323 1.00 0.00 N ATOM 0 H LYS A 11 -1.790 1.464 -7.542 1.00 0.00 H new ATOM 0 HA LYS A 11 0.381 1.053 -5.897 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.268 0.439 -8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.139 2.123 -8.748 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.450 2.494 -7.781 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.563 0.765 -7.519 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.051 2.065 -10.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.626 1.543 -9.662 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.204 -0.268 -10.034 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.550 -0.137 -11.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.151 -1.942 -9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.943 -0.716 -9.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.474 -1.347 -8.472 1.00 0.00 H new ATOM 171 N GLY A 12 1.572 3.105 -5.270 1.00 0.00 N ATOM 172 CA GLY A 12 2.280 4.304 -4.867 1.00 0.00 C ATOM 173 C GLY A 12 1.654 4.995 -3.675 1.00 0.00 C ATOM 174 O GLY A 12 2.245 5.912 -3.106 1.00 0.00 O ATOM 0 H GLY A 12 1.871 2.254 -4.793 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.312 4.046 -4.628 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.311 4.999 -5.706 1.00 0.00 H new ATOM 178 N LEU A 13 0.472 4.549 -3.281 1.00 0.00 N ATOM 179 CA LEU A 13 -0.247 5.187 -2.192 1.00 0.00 C ATOM 180 C LEU A 13 -0.069 4.405 -0.892 1.00 0.00 C ATOM 181 O LEU A 13 0.172 3.195 -0.917 1.00 0.00 O ATOM 182 CB LEU A 13 -1.730 5.314 -2.545 1.00 0.00 C ATOM 183 CG LEU A 13 -2.039 6.201 -3.758 1.00 0.00 C ATOM 184 CD1 LEU A 13 -3.539 6.306 -3.978 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.431 7.586 -3.581 1.00 0.00 C ATOM 0 H LEU A 13 -0.008 3.751 -3.697 1.00 0.00 H new ATOM 0 HA LEU A 13 0.165 6.185 -2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.129 4.317 -2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.260 5.712 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.593 5.739 -4.638 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.736 6.939 -4.843 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.951 5.312 -4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.007 6.742 -3.095 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.662 8.199 -4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.846 8.054 -2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.350 7.498 -3.476 1.00 0.00 H new ATOM 197 N PRO A 14 -0.155 5.101 0.260 1.00 0.00 N ATOM 198 CA PRO A 14 0.015 4.486 1.582 1.00 0.00 C ATOM 199 C PRO A 14 -1.084 3.482 1.921 1.00 0.00 C ATOM 200 O PRO A 14 -2.267 3.727 1.671 1.00 0.00 O ATOM 201 CB PRO A 14 -0.046 5.668 2.560 1.00 0.00 C ATOM 202 CG PRO A 14 0.129 6.890 1.727 1.00 0.00 C ATOM 203 CD PRO A 14 -0.405 6.549 0.365 1.00 0.00 C ATOM 0 HA PRO A 14 0.946 3.921 1.626 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.998 5.689 3.090 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.737 5.593 3.314 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.410 7.734 2.156 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.179 7.177 1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.466 6.782 0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.108 7.105 -0.420 1.00 0.00 H new ATOM 211 N CYS A 15 -0.678 2.365 2.507 1.00 0.00 N ATOM 212 CA CYS A 15 -1.609 1.333 2.945 1.00 0.00 C ATOM 213 C CYS A 15 -1.396 1.056 4.428 1.00 0.00 C ATOM 214 O CYS A 15 -0.507 1.638 5.052 1.00 0.00 O ATOM 215 CB CYS A 15 -1.376 0.037 2.166 1.00 0.00 C ATOM 216 SG CYS A 15 -0.120 -1.045 2.929 1.00 0.00 S ATOM 0 H CYS A 15 0.301 2.148 2.692 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.626 1.683 2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.317 -0.508 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.066 0.282 1.150 1.00 0.00 H new ATOM 221 N MET A 16 -2.220 0.186 4.997 1.00 0.00 N ATOM 222 CA MET A 16 -2.010 -0.281 6.361 1.00 0.00 C ATOM 223 C MET A 16 -1.878 -1.802 6.383 1.00 0.00 C ATOM 224 O MET A 16 -1.527 -2.390 7.407 1.00 0.00 O ATOM 225 CB MET A 16 -3.151 0.159 7.294 1.00 0.00 C ATOM 226 CG MET A 16 -3.281 1.673 7.476 1.00 0.00 C ATOM 227 SD MET A 16 -3.932 2.515 6.015 1.00 0.00 S ATOM 228 CE MET A 16 -5.522 1.709 5.828 1.00 0.00 C ATOM 0 H MET A 16 -3.039 -0.210 4.536 1.00 0.00 H new ATOM 0 HA MET A 16 -1.086 0.169 6.725 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.092 -0.228 6.903 1.00 0.00 H new ATOM 0 HB3 MET A 16 -3.000 -0.299 8.271 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.934 1.875 8.325 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.303 2.088 7.721 1.00 0.00 H new ATOM 0 HE1 MET A 16 -6.269 2.444 5.528 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.449 0.933 5.066 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.816 1.259 6.777 1.00 0.00 H new ATOM 238 N GLU A 17 -2.158 -2.433 5.247 1.00 0.00 N ATOM 239 CA GLU A 17 -2.061 -3.877 5.120 1.00 0.00 C ATOM 240 C GLU A 17 -2.000 -4.269 3.639 1.00 0.00 C ATOM 241 O GLU A 17 -2.446 -3.515 2.777 1.00 0.00 O ATOM 242 CB GLU A 17 -3.260 -4.539 5.820 1.00 0.00 C ATOM 243 CG GLU A 17 -3.172 -6.054 5.915 1.00 0.00 C ATOM 244 CD GLU A 17 -1.837 -6.527 6.453 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.687 -6.617 7.689 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.931 -6.803 5.640 1.00 0.00 O ATOM 0 H GLU A 17 -2.457 -1.958 4.395 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.147 -4.226 5.600 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.350 -4.128 6.826 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.171 -4.273 5.284 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.970 -6.421 6.560 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.336 -6.486 4.928 1.00 0.00 H new ATOM 253 N HIS A 18 -1.440 -5.442 3.353 1.00 0.00 N ATOM 254 CA HIS A 18 -1.301 -5.926 1.975 1.00 0.00 C ATOM 255 C HIS A 18 -2.658 -6.032 1.284 1.00 0.00 C ATOM 256 O HIS A 18 -2.793 -5.714 0.100 1.00 0.00 O ATOM 257 CB HIS A 18 -0.596 -7.290 1.948 1.00 0.00 C ATOM 258 CG HIS A 18 0.882 -7.223 2.190 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.813 -7.628 1.259 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.590 -6.797 3.262 1.00 0.00 C ATOM 261 CE1 HIS A 18 3.026 -7.448 1.746 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.919 -6.944 2.960 1.00 0.00 N ATOM 0 H HIS A 18 -1.072 -6.080 4.059 1.00 0.00 H new ATOM 0 HA HIS A 18 -0.695 -5.200 1.433 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.047 -7.935 2.702 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.773 -7.759 0.980 1.00 0.00 H new ATOM 0 HD2 HIS A 18 1.183 -6.412 4.185 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.951 -7.675 1.236 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.697 -6.703 3.574 1.00 0.00 H new ATOM 271 N SER A 19 -3.654 -6.463 2.042 1.00 0.00 N ATOM 272 CA SER A 19 -5.014 -6.644 1.548 1.00 0.00 C ATOM 273 C SER A 19 -5.671 -5.329 1.113 1.00 0.00 C ATOM 274 O SER A 19 -6.725 -5.343 0.485 1.00 0.00 O ATOM 275 CB SER A 19 -5.854 -7.327 2.623 1.00 0.00 C ATOM 276 OG SER A 19 -5.607 -6.759 3.899 1.00 0.00 O ATOM 0 H SER A 19 -3.542 -6.700 3.028 1.00 0.00 H new ATOM 0 HA SER A 19 -4.959 -7.270 0.658 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.912 -7.232 2.378 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.626 -8.393 2.645 1.00 0.00 H new ATOM 0 HG SER A 19 -6.158 -7.212 4.571 1.00 0.00 H new ATOM 282 N ASP A 20 -5.075 -4.198 1.471 1.00 0.00 N ATOM 283 CA ASP A 20 -5.631 -2.895 1.100 1.00 0.00 C ATOM 284 C ASP A 20 -5.443 -2.625 -0.392 1.00 0.00 C ATOM 285 O ASP A 20 -6.267 -1.970 -1.034 1.00 0.00 O ATOM 286 CB ASP A 20 -4.971 -1.760 1.894 1.00 0.00 C ATOM 287 CG ASP A 20 -5.211 -1.841 3.389 1.00 0.00 C ATOM 288 OD1 ASP A 20 -6.183 -2.503 3.815 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.431 -1.225 4.153 1.00 0.00 O ATOM 0 H ASP A 20 -4.213 -4.152 2.014 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.695 -2.925 1.335 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.897 -1.774 1.706 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.347 -0.805 1.526 1.00 0.00 H new ATOM 294 N CYS A 21 -4.357 -3.143 -0.942 1.00 0.00 N ATOM 295 CA CYS A 21 -3.977 -2.858 -2.319 1.00 0.00 C ATOM 296 C CYS A 21 -4.493 -3.951 -3.259 1.00 0.00 C ATOM 297 O CYS A 21 -4.413 -5.134 -2.941 1.00 0.00 O ATOM 298 CB CYS A 21 -2.450 -2.777 -2.403 1.00 0.00 C ATOM 299 SG CYS A 21 -1.675 -1.872 -1.022 1.00 0.00 S ATOM 0 H CYS A 21 -3.717 -3.768 -0.452 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.419 -1.910 -2.625 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.044 -3.788 -2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.174 -2.294 -3.340 1.00 0.00 H new ATOM 304 N CYS A 22 -5.018 -3.542 -4.424 1.00 0.00 N ATOM 305 CA CYS A 22 -5.520 -4.488 -5.434 1.00 0.00 C ATOM 306 C CYS A 22 -4.437 -5.465 -5.881 1.00 0.00 C ATOM 307 O CYS A 22 -4.723 -6.610 -6.226 1.00 0.00 O ATOM 308 CB CYS A 22 -6.053 -3.760 -6.672 1.00 0.00 C ATOM 309 SG CYS A 22 -7.762 -3.151 -6.524 1.00 0.00 S ATOM 0 H CYS A 22 -5.106 -2.561 -4.691 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.330 -5.038 -4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.399 -2.915 -6.889 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.996 -4.435 -7.526 1.00 0.00 H new ATOM 314 N ARG A 23 -3.196 -5.003 -5.891 1.00 0.00 N ATOM 315 CA ARG A 23 -2.072 -5.830 -6.307 1.00 0.00 C ATOM 316 C ARG A 23 -1.662 -6.801 -5.200 1.00 0.00 C ATOM 317 O ARG A 23 -0.794 -7.649 -5.397 1.00 0.00 O ATOM 318 CB ARG A 23 -0.898 -4.941 -6.730 1.00 0.00 C ATOM 319 CG ARG A 23 -1.197 -4.136 -7.990 1.00 0.00 C ATOM 320 CD ARG A 23 -0.071 -3.170 -8.351 1.00 0.00 C ATOM 321 NE ARG A 23 1.227 -3.833 -8.461 1.00 0.00 N ATOM 322 CZ ARG A 23 1.666 -4.450 -9.556 1.00 0.00 C ATOM 323 NH1 ARG A 23 0.891 -4.541 -10.628 1.00 0.00 N ATOM 324 NH2 ARG A 23 2.884 -4.974 -9.576 1.00 0.00 N ATOM 0 H ARG A 23 -2.940 -4.055 -5.614 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.379 -6.429 -7.164 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.653 -4.258 -5.917 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.019 -5.563 -6.900 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.365 -4.820 -8.822 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.120 -3.575 -7.847 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.306 -2.681 -9.297 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.012 -2.388 -7.594 1.00 0.00 H new ATOM 0 HE ARG A 23 1.837 -3.822 -7.644 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.046 -4.137 -10.616 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.231 -5.015 -11.465 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.483 -4.904 -8.753 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.222 -5.447 -10.414 1.00 0.00 H new ATOM 338 N GLY A 24 -2.296 -6.670 -4.038 1.00 0.00 N ATOM 339 CA GLY A 24 -2.084 -7.596 -2.939 1.00 0.00 C ATOM 340 C GLY A 24 -0.712 -7.493 -2.300 1.00 0.00 C ATOM 341 O GLY A 24 -0.388 -8.259 -1.392 1.00 0.00 O ATOM 0 H GLY A 24 -2.964 -5.926 -3.837 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.843 -7.419 -2.177 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.229 -8.614 -3.302 1.00 0.00 H new ATOM 345 N VAL A 25 0.088 -6.540 -2.746 1.00 0.00 N ATOM 346 CA VAL A 25 1.425 -6.376 -2.212 1.00 0.00 C ATOM 347 C VAL A 25 1.675 -4.937 -1.788 1.00 0.00 C ATOM 348 O VAL A 25 1.646 -4.008 -2.595 1.00 0.00 O ATOM 349 CB VAL A 25 2.506 -6.840 -3.222 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.271 -6.241 -4.601 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.903 -6.503 -2.716 1.00 0.00 C ATOM 0 H VAL A 25 -0.165 -5.872 -3.474 1.00 0.00 H new ATOM 0 HA VAL A 25 1.498 -7.012 -1.329 1.00 0.00 H new ATOM 0 HB VAL A 25 2.429 -7.923 -3.314 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.046 -6.586 -5.285 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.295 -6.553 -4.972 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.303 -5.153 -4.536 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.644 -6.838 -3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.991 -5.425 -2.580 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.076 -7.004 -1.764 1.00 0.00 H new ATOM 361 N CYS A 26 1.870 -4.762 -0.496 1.00 0.00 N ATOM 362 CA CYS A 26 2.224 -3.475 0.057 1.00 0.00 C ATOM 363 C CYS A 26 3.583 -3.574 0.734 1.00 0.00 C ATOM 364 O CYS A 26 3.813 -4.486 1.527 1.00 0.00 O ATOM 365 CB CYS A 26 1.169 -3.020 1.059 1.00 0.00 C ATOM 366 SG CYS A 26 1.293 -1.264 1.503 1.00 0.00 S ATOM 0 H CYS A 26 1.787 -5.507 0.196 1.00 0.00 H new ATOM 0 HA CYS A 26 2.273 -2.741 -0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.180 -3.212 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.257 -3.621 1.964 1.00 0.00 H new ATOM 371 N GLU A 27 4.480 -2.660 0.417 1.00 0.00 N ATOM 372 CA GLU A 27 5.799 -2.652 1.028 1.00 0.00 C ATOM 373 C GLU A 27 6.086 -1.274 1.601 1.00 0.00 C ATOM 374 O GLU A 27 5.922 -0.267 0.907 1.00 0.00 O ATOM 375 CB GLU A 27 6.873 -3.049 0.009 1.00 0.00 C ATOM 376 CG GLU A 27 6.696 -4.464 -0.537 1.00 0.00 C ATOM 377 CD GLU A 27 7.838 -4.900 -1.434 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.825 -5.464 -0.915 1.00 0.00 O ATOM 379 OE2 GLU A 27 7.755 -4.695 -2.664 1.00 0.00 O ATOM 0 H GLU A 27 4.321 -1.913 -0.259 1.00 0.00 H new ATOM 0 HA GLU A 27 5.819 -3.384 1.835 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.855 -2.342 -0.821 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.854 -2.968 0.476 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.610 -5.161 0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.762 -4.518 -1.096 1.00 0.00 H new ATOM 386 N ALA A 28 6.480 -1.238 2.873 1.00 0.00 N ATOM 387 CA ALA A 28 6.730 0.013 3.586 1.00 0.00 C ATOM 388 C ALA A 28 5.467 0.862 3.650 1.00 0.00 C ATOM 389 O ALA A 28 5.523 2.092 3.573 1.00 0.00 O ATOM 390 CB ALA A 28 7.866 0.789 2.937 1.00 0.00 C ATOM 0 H ALA A 28 6.635 -2.074 3.437 1.00 0.00 H new ATOM 0 HA ALA A 28 7.026 -0.234 4.605 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.033 1.716 3.485 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.775 0.187 2.956 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.605 1.020 1.904 1.00 0.00 H new ATOM 396 N LEU A 29 4.332 0.184 3.790 1.00 0.00 N ATOM 397 CA LEU A 29 3.024 0.832 3.823 1.00 0.00 C ATOM 398 C LEU A 29 2.759 1.621 2.544 1.00 0.00 C ATOM 399 O LEU A 29 2.069 2.635 2.563 1.00 0.00 O ATOM 400 CB LEU A 29 2.884 1.741 5.051 1.00 0.00 C ATOM 401 CG LEU A 29 2.985 1.032 6.404 1.00 0.00 C ATOM 402 CD1 LEU A 29 2.690 2.000 7.541 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.038 -0.155 6.461 1.00 0.00 C ATOM 0 H LEU A 29 4.293 -0.831 3.884 1.00 0.00 H new ATOM 0 HA LEU A 29 2.276 0.043 3.895 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.655 2.510 5.004 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.922 2.251 4.997 1.00 0.00 H new ATOM 0 HG LEU A 29 4.005 0.665 6.519 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.767 1.476 8.494 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.409 2.819 7.518 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.682 2.399 7.427 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.126 -0.644 7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.014 0.190 6.320 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.294 -0.863 5.673 1.00 0.00 H new ATOM 415 N PHE A 30 3.331 1.162 1.441 1.00 0.00 N ATOM 416 CA PHE A 30 3.015 1.700 0.129 1.00 0.00 C ATOM 417 C PHE A 30 2.664 0.570 -0.823 1.00 0.00 C ATOM 418 O PHE A 30 3.407 -0.410 -0.939 1.00 0.00 O ATOM 419 CB PHE A 30 4.184 2.498 -0.447 1.00 0.00 C ATOM 420 CG PHE A 30 4.375 3.852 0.171 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.516 4.892 -0.145 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.420 4.094 1.045 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.692 6.146 0.402 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.601 5.347 1.600 1.00 0.00 C ATOM 425 CZ PHE A 30 4.736 6.374 1.276 1.00 0.00 C ATOM 0 H PHE A 30 4.022 0.412 1.431 1.00 0.00 H new ATOM 0 HA PHE A 30 2.164 2.371 0.243 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.100 1.921 -0.319 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.031 2.620 -1.519 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.698 4.719 -0.828 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.102 3.295 1.296 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.015 6.948 0.147 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.417 5.523 2.285 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.876 7.355 1.706 1.00 0.00 H new ATOM 435 N CYS A 31 1.530 0.699 -1.490 1.00 0.00 N ATOM 436 CA CYS A 31 1.088 -0.306 -2.443 1.00 0.00 C ATOM 437 C CYS A 31 2.069 -0.403 -3.602 1.00 0.00 C ATOM 438 O CYS A 31 2.362 0.596 -4.265 1.00 0.00 O ATOM 439 CB CYS A 31 -0.309 0.036 -2.959 1.00 0.00 C ATOM 440 SG CYS A 31 -1.594 0.053 -1.667 1.00 0.00 S ATOM 0 H CYS A 31 0.897 1.492 -1.389 1.00 0.00 H new ATOM 0 HA CYS A 31 1.049 -1.272 -1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.278 1.014 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.589 -0.687 -3.726 1.00 0.00 H new ATOM 445 N GLN A 32 2.592 -1.600 -3.830 1.00 0.00 N ATOM 446 CA GLN A 32 3.541 -1.817 -4.907 1.00 0.00 C ATOM 447 C GLN A 32 2.808 -2.253 -6.162 1.00 0.00 C ATOM 448 O GLN A 32 2.226 -1.388 -6.844 1.00 0.00 O ATOM 449 CB GLN A 32 4.574 -2.882 -4.528 1.00 0.00 C ATOM 450 CG GLN A 32 5.405 -2.547 -3.301 1.00 0.00 C ATOM 451 CD GLN A 32 6.110 -1.203 -3.402 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.229 -1.113 -3.908 1.00 0.00 O ATOM 453 NE2 GLN A 32 5.473 -0.153 -2.907 1.00 0.00 N ATOM 454 OXT GLN A 32 2.814 -3.463 -6.460 1.00 0.00 O ATOM 0 H GLN A 32 2.374 -2.433 -3.283 1.00 0.00 H new ATOM 0 HA GLN A 32 4.062 -0.877 -5.090 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.057 -3.826 -4.354 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.244 -3.037 -5.374 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.760 -2.546 -2.423 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.149 -3.329 -3.149 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.547 -0.266 -2.495 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.909 0.769 -2.937 1.00 0.00 H new TER 463 GLN A 32