USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -2.1 K(o=-2.1,f=-8!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 12 ASN : amide:sc= -2.24 K(o=-2.2,f=-3.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.62! C(o=-1.6!,f=-14!) USER MOD Single : A 24 GLN : amide:sc= -0.168 K(o=-0.17,f=-2.4!) USER MOD Single : A 28 MET CE :methyl -103:sc= -1.64 (180deg=-4.29!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 71:sc= 1.51 USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -4.711 4.814 2.355 1.00 0.00 N ATOM 44 CA GLU A 4 -3.693 3.998 1.702 1.00 0.00 C ATOM 45 C GLU A 4 -3.099 2.984 2.676 1.00 0.00 C ATOM 46 O GLU A 4 -3.469 1.810 2.666 1.00 0.00 O ATOM 47 CB GLU A 4 -2.587 4.886 1.129 1.00 0.00 C ATOM 48 CG GLU A 4 -2.993 5.618 -0.140 1.00 0.00 C ATOM 49 CD GLU A 4 -2.776 7.117 -0.045 1.00 0.00 C ATOM 50 OE1 GLU A 4 -1.604 7.547 -0.016 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.779 7.859 0.000 1.00 0.00 O ATOM 0 HA GLU A 4 -4.168 3.453 0.887 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.292 5.617 1.882 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.711 4.272 0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.421 5.225 -0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.044 5.419 -0.349 1.00 0.00 H new ATOM 58 N CYS A 5 -2.177 3.445 3.514 1.00 0.00 N ATOM 59 CA CYS A 5 -1.531 2.577 4.493 1.00 0.00 C ATOM 60 C CYS A 5 -2.153 2.751 5.874 1.00 0.00 C ATOM 61 O CYS A 5 -1.638 3.496 6.708 1.00 0.00 O ATOM 62 CB CYS A 5 -0.034 2.867 4.556 1.00 0.00 C ATOM 63 SG CYS A 5 0.934 1.589 5.423 1.00 0.00 S ATOM 0 H CYS A 5 -1.860 4.414 3.535 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.680 1.545 4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.348 2.971 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.119 3.824 5.054 1.00 0.00 H new ATOM 68 N ILE A 6 -3.261 2.057 6.110 1.00 0.00 N ATOM 69 CA ILE A 6 -3.951 2.131 7.392 1.00 0.00 C ATOM 70 C ILE A 6 -3.646 0.903 8.243 1.00 0.00 C ATOM 71 O ILE A 6 -2.864 0.969 9.191 1.00 0.00 O ATOM 72 CB ILE A 6 -5.476 2.267 7.203 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.814 3.612 6.556 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.205 2.122 8.533 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.252 3.775 5.161 1.00 0.00 C ATOM 0 H ILE A 6 -3.700 1.437 5.430 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.586 3.020 7.906 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.809 1.466 6.543 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.898 3.724 6.517 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.433 4.415 7.187 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.278 2.222 8.372 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.992 1.142 8.960 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.867 2.898 9.220 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.533 4.752 4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.165 3.696 5.195 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.653 2.995 4.514 1.00 0.00 H new ATOM 87 N SER A 7 -4.269 -0.217 7.895 1.00 0.00 N ATOM 88 CA SER A 7 -4.066 -1.463 8.622 1.00 0.00 C ATOM 89 C SER A 7 -3.242 -2.446 7.794 1.00 0.00 C ATOM 90 O SER A 7 -3.669 -3.574 7.542 1.00 0.00 O ATOM 91 CB SER A 7 -5.413 -2.087 8.992 1.00 0.00 C ATOM 92 OG SER A 7 -5.284 -2.960 10.101 1.00 0.00 O ATOM 0 H SER A 7 -4.920 -0.287 7.113 1.00 0.00 H new ATOM 0 HA SER A 7 -3.517 -1.238 9.536 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.130 -1.300 9.226 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.810 -2.636 8.138 1.00 0.00 H new ATOM 0 HG SER A 7 -6.159 -3.344 10.318 1.00 0.00 H new ATOM 98 N ASN A 8 -2.058 -2.011 7.374 1.00 0.00 N ATOM 99 CA ASN A 8 -1.174 -2.850 6.577 1.00 0.00 C ATOM 100 C ASN A 8 -1.855 -3.280 5.278 1.00 0.00 C ATOM 101 O ASN A 8 -2.519 -4.315 5.230 1.00 0.00 O ATOM 102 CB ASN A 8 -0.751 -4.080 7.381 1.00 0.00 C ATOM 103 CG ASN A 8 0.168 -4.995 6.608 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.506 -4.731 5.454 1.00 0.00 O ATOM 105 ND2 ASN A 8 0.577 -6.079 7.247 1.00 0.00 N ATOM 0 H ASN A 8 -1.690 -1.081 7.573 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.288 -2.268 6.322 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.251 -3.757 8.294 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.639 -4.635 7.683 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.200 -6.740 6.783 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.269 -6.254 8.204 1.00 0.00 H new ATOM 112 N PRO A 9 -1.698 -2.487 4.204 1.00 0.00 N ATOM 113 CA PRO A 9 -2.303 -2.791 2.902 1.00 0.00 C ATOM 114 C PRO A 9 -1.956 -4.193 2.416 1.00 0.00 C ATOM 115 O PRO A 9 -2.793 -4.881 1.831 1.00 0.00 O ATOM 116 CB PRO A 9 -1.702 -1.741 1.969 1.00 0.00 C ATOM 117 CG PRO A 9 -1.308 -0.615 2.858 1.00 0.00 C ATOM 118 CD PRO A 9 -0.922 -1.233 4.172 1.00 0.00 C ATOM 0 HA PRO A 9 -3.392 -2.764 2.947 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.842 -2.138 1.430 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.425 -1.418 1.220 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.475 -0.055 2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.132 0.087 2.985 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.150 -1.423 4.227 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.174 -0.584 5.010 1.00 0.00 H new ATOM 126 N CYS A 10 -0.719 -4.612 2.662 1.00 0.00 N ATOM 127 CA CYS A 10 -0.264 -5.934 2.246 1.00 0.00 C ATOM 128 C CYS A 10 -1.154 -7.024 2.835 1.00 0.00 C ATOM 129 O CYS A 10 -1.974 -6.760 3.715 1.00 0.00 O ATOM 130 CB CYS A 10 1.188 -6.157 2.670 1.00 0.00 C ATOM 131 SG CYS A 10 2.412 -5.540 1.470 1.00 0.00 S ATOM 0 H CYS A 10 -0.014 -4.056 3.147 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.326 -5.987 1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.355 -5.667 3.629 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.351 -7.224 2.824 1.00 0.00 H new ATOM 136 N GLN A 11 -0.994 -8.246 2.340 1.00 0.00 N ATOM 137 CA GLN A 11 -1.790 -9.370 2.814 1.00 0.00 C ATOM 138 C GLN A 11 -0.904 -10.544 3.220 1.00 0.00 C ATOM 139 O GLN A 11 -1.325 -11.699 3.164 1.00 0.00 O ATOM 140 CB GLN A 11 -2.773 -9.810 1.728 1.00 0.00 C ATOM 141 CG GLN A 11 -4.190 -9.310 1.951 1.00 0.00 C ATOM 142 CD GLN A 11 -5.039 -10.292 2.734 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.633 -10.775 3.791 1.00 0.00 O ATOM 144 NE2 GLN A 11 -6.225 -10.592 2.218 1.00 0.00 N ATOM 0 H GLN A 11 -0.321 -8.483 1.611 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.344 -9.044 3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.418 -9.452 0.762 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.784 -10.899 1.680 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.156 -8.360 2.484 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.660 -9.118 0.986 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.521 -10.168 1.339 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.840 -11.247 2.701 1.00 0.00 H new ATOM 153 N ASN A 12 0.326 -10.246 3.626 1.00 0.00 N ATOM 154 CA ASN A 12 1.263 -11.286 4.035 1.00 0.00 C ATOM 155 C ASN A 12 2.180 -10.804 5.159 1.00 0.00 C ATOM 156 O ASN A 12 3.223 -11.405 5.416 1.00 0.00 O ATOM 157 CB ASN A 12 2.098 -11.741 2.838 1.00 0.00 C ATOM 158 CG ASN A 12 1.458 -12.883 2.087 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.451 -13.443 2.519 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.044 -13.232 0.954 1.00 0.00 N ATOM 0 H ASN A 12 0.696 -9.297 3.680 1.00 0.00 H new ATOM 0 HA ASN A 12 0.683 -12.128 4.413 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.243 -10.900 2.160 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.086 -12.046 3.183 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.662 -13.996 0.397 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.878 -12.737 0.637 1.00 0.00 H new ATOM 167 N ASP A 13 1.789 -9.717 5.823 1.00 0.00 N ATOM 168 CA ASP A 13 2.583 -9.162 6.916 1.00 0.00 C ATOM 169 C ASP A 13 3.868 -8.549 6.374 1.00 0.00 C ATOM 170 O ASP A 13 4.968 -8.868 6.824 1.00 0.00 O ATOM 171 CB ASP A 13 2.899 -10.241 7.958 1.00 0.00 C ATOM 172 CG ASP A 13 2.146 -10.027 9.257 1.00 0.00 C ATOM 173 OD1 ASP A 13 0.918 -10.251 9.274 1.00 0.00 O ATOM 174 OD2 ASP A 13 2.785 -9.637 10.256 1.00 0.00 O ATOM 0 H ASP A 13 0.930 -9.205 5.623 1.00 0.00 H new ATOM 0 HA ASP A 13 2.002 -8.379 7.403 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.646 -11.220 7.551 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.970 -10.246 8.159 1.00 0.00 H new ATOM 179 N ALA A 14 3.713 -7.669 5.393 1.00 0.00 N ATOM 180 CA ALA A 14 4.847 -7.007 4.769 1.00 0.00 C ATOM 181 C ALA A 14 5.076 -5.622 5.366 1.00 0.00 C ATOM 182 O ALA A 14 4.309 -5.165 6.214 1.00 0.00 O ATOM 183 CB ALA A 14 4.623 -6.915 3.269 1.00 0.00 C ATOM 0 H ALA A 14 2.807 -7.397 5.012 1.00 0.00 H new ATOM 0 HA ALA A 14 5.742 -7.598 4.961 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.474 -6.418 2.804 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.517 -7.918 2.855 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.717 -6.343 3.071 1.00 0.00 H new ATOM 189 N THR A 15 6.135 -4.957 4.915 1.00 0.00 N ATOM 190 CA THR A 15 6.466 -3.623 5.403 1.00 0.00 C ATOM 191 C THR A 15 5.789 -2.551 4.553 1.00 0.00 C ATOM 192 O THR A 15 5.557 -2.746 3.360 1.00 0.00 O ATOM 193 CB THR A 15 7.983 -3.417 5.399 1.00 0.00 C ATOM 194 OG1 THR A 15 8.616 -4.320 6.288 1.00 0.00 O ATOM 195 CG2 THR A 15 8.402 -2.017 5.799 1.00 0.00 C ATOM 0 H THR A 15 6.779 -5.320 4.212 1.00 0.00 H new ATOM 0 HA THR A 15 6.099 -3.534 6.426 1.00 0.00 H new ATOM 0 HB THR A 15 8.291 -3.592 4.368 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.585 -4.173 6.269 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.489 -1.942 5.775 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.973 -1.296 5.103 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.046 -1.805 6.807 1.00 0.00 H new ATOM 202 N CYS A 16 5.476 -1.419 5.176 1.00 0.00 N ATOM 203 CA CYS A 16 4.828 -0.315 4.478 1.00 0.00 C ATOM 204 C CYS A 16 5.619 0.978 4.653 1.00 0.00 C ATOM 205 O CYS A 16 6.121 1.268 5.738 1.00 0.00 O ATOM 206 CB CYS A 16 3.399 -0.125 4.993 1.00 0.00 C ATOM 207 SG CYS A 16 2.481 1.213 4.164 1.00 0.00 S ATOM 0 H CYS A 16 5.661 -1.243 6.163 1.00 0.00 H new ATOM 0 HA CYS A 16 4.795 -0.560 3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.852 -1.059 4.867 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.434 0.082 6.063 1.00 0.00 H new ATOM 212 N LEU A 17 5.727 1.750 3.577 1.00 0.00 N ATOM 213 CA LEU A 17 6.459 3.010 3.611 1.00 0.00 C ATOM 214 C LEU A 17 5.590 4.159 3.107 1.00 0.00 C ATOM 215 O LEU A 17 5.036 4.098 2.009 1.00 0.00 O ATOM 216 CB LEU A 17 7.732 2.908 2.768 1.00 0.00 C ATOM 217 CG LEU A 17 8.962 3.591 3.368 1.00 0.00 C ATOM 218 CD1 LEU A 17 8.780 5.101 3.379 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.223 3.074 4.776 1.00 0.00 C ATOM 0 H LEU A 17 5.317 1.525 2.671 1.00 0.00 H new ATOM 0 HA LEU A 17 6.733 3.214 4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.961 1.854 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.536 3.342 1.788 1.00 0.00 H new ATOM 0 HG LEU A 17 9.826 3.354 2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.664 5.571 3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.639 5.458 2.359 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.906 5.358 3.977 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.102 3.570 5.189 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.359 3.283 5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.396 1.998 4.742 1.00 0.00 H new ATOM 231 N ASP A 18 5.475 5.207 3.917 1.00 0.00 N ATOM 232 CA ASP A 18 4.675 6.370 3.554 1.00 0.00 C ATOM 233 C ASP A 18 5.269 7.083 2.344 1.00 0.00 C ATOM 234 O ASP A 18 6.484 7.257 2.248 1.00 0.00 O ATOM 235 CB ASP A 18 4.581 7.339 4.734 1.00 0.00 C ATOM 236 CG ASP A 18 3.224 8.010 4.825 1.00 0.00 C ATOM 237 OD1 ASP A 18 2.768 8.568 3.805 1.00 0.00 O ATOM 238 OD2 ASP A 18 2.618 7.978 5.916 1.00 0.00 O ATOM 0 H ASP A 18 5.926 5.274 4.829 1.00 0.00 H new ATOM 0 HA ASP A 18 3.674 6.024 3.295 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.779 6.800 5.660 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.354 8.101 4.637 1.00 0.00 H new ATOM 243 N GLN A 19 4.404 7.493 1.421 1.00 0.00 N ATOM 244 CA GLN A 19 4.844 8.186 0.217 1.00 0.00 C ATOM 245 C GLN A 19 3.781 9.165 -0.269 1.00 0.00 C ATOM 246 O GLN A 19 2.621 9.088 0.135 1.00 0.00 O ATOM 247 CB GLN A 19 5.174 7.177 -0.882 1.00 0.00 C ATOM 248 CG GLN A 19 6.648 7.151 -1.250 1.00 0.00 C ATOM 249 CD GLN A 19 7.102 8.431 -1.923 1.00 0.00 C ATOM 250 OE1 GLN A 19 6.707 9.528 -1.529 1.00 0.00 O ATOM 251 NE2 GLN A 19 7.939 8.297 -2.945 1.00 0.00 N ATOM 0 H GLN A 19 3.395 7.357 1.485 1.00 0.00 H new ATOM 0 HA GLN A 19 5.743 8.753 0.460 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.870 6.182 -0.556 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.589 7.413 -1.771 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.241 6.988 -0.350 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.838 6.308 -1.914 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.241 7.368 -3.238 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.280 9.123 -3.437 1.00 0.00 H new ATOM 260 N ILE A 20 4.184 10.086 -1.138 1.00 0.00 N ATOM 261 CA ILE A 20 3.267 11.081 -1.679 1.00 0.00 C ATOM 262 C ILE A 20 2.611 10.585 -2.963 1.00 0.00 C ATOM 263 O ILE A 20 3.130 10.796 -4.059 1.00 0.00 O ATOM 264 CB ILE A 20 3.987 12.413 -1.967 1.00 0.00 C ATOM 265 CG1 ILE A 20 4.836 12.832 -0.765 1.00 0.00 C ATOM 266 CG2 ILE A 20 2.976 13.496 -2.316 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.323 12.646 -0.982 1.00 0.00 C ATOM 0 H ILE A 20 5.141 10.164 -1.483 1.00 0.00 H new ATOM 0 HA ILE A 20 2.500 11.247 -0.922 1.00 0.00 H new ATOM 0 HB ILE A 20 4.650 12.274 -2.821 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.638 13.880 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.529 12.253 0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.499 14.431 -2.517 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.414 13.197 -3.201 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.290 13.636 -1.481 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.863 12.963 -0.090 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.533 11.595 -1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.644 13.246 -1.833 1.00 0.00 H new ATOM 279 N GLY A 21 1.467 9.925 -2.818 1.00 0.00 N ATOM 280 CA GLY A 21 0.758 9.409 -3.975 1.00 0.00 C ATOM 281 C GLY A 21 0.137 8.050 -3.717 1.00 0.00 C ATOM 282 O GLY A 21 -1.052 7.950 -3.414 1.00 0.00 O ATOM 0 H GLY A 21 1.018 9.738 -1.921 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.023 10.113 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.447 9.336 -4.817 1.00 0.00 H new ATOM 286 N GLU A 22 0.944 7.001 -3.839 1.00 0.00 N ATOM 287 CA GLU A 22 0.468 5.640 -3.618 1.00 0.00 C ATOM 288 C GLU A 22 1.122 5.030 -2.382 1.00 0.00 C ATOM 289 O GLU A 22 1.961 5.658 -1.737 1.00 0.00 O ATOM 290 CB GLU A 22 0.756 4.771 -4.843 1.00 0.00 C ATOM 291 CG GLU A 22 2.185 4.885 -5.348 1.00 0.00 C ATOM 292 CD GLU A 22 2.625 3.666 -6.135 1.00 0.00 C ATOM 293 OE1 GLU A 22 2.090 3.450 -7.243 1.00 0.00 O ATOM 294 OE2 GLU A 22 3.504 2.927 -5.643 1.00 0.00 O ATOM 0 H GLU A 22 1.931 7.067 -4.090 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.609 5.680 -3.455 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.549 3.730 -4.596 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.073 5.050 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.274 5.771 -5.977 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.856 5.027 -4.500 1.00 0.00 H new ATOM 301 N PHE A 23 0.731 3.801 -2.059 1.00 0.00 N ATOM 302 CA PHE A 23 1.279 3.105 -0.901 1.00 0.00 C ATOM 303 C PHE A 23 2.518 2.302 -1.282 1.00 0.00 C ATOM 304 O PHE A 23 2.582 1.716 -2.363 1.00 0.00 O ATOM 305 CB PHE A 23 0.226 2.183 -0.289 1.00 0.00 C ATOM 306 CG PHE A 23 -0.205 1.083 -1.210 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.247 1.279 -2.100 1.00 0.00 C ATOM 308 CD2 PHE A 23 0.433 -0.145 -1.187 1.00 0.00 C ATOM 309 CE1 PHE A 23 -1.648 0.268 -2.952 1.00 0.00 C ATOM 310 CE2 PHE A 23 0.038 -1.162 -2.037 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.004 -0.955 -2.920 1.00 0.00 C ATOM 0 H PHE A 23 0.037 3.267 -2.583 1.00 0.00 H new ATOM 0 HA PHE A 23 1.569 3.853 -0.163 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.624 1.746 0.627 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.645 2.774 -0.008 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.752 2.233 -2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.248 -0.311 -0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.463 0.433 -3.642 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.543 -2.116 -2.010 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.315 -1.747 -3.584 1.00 0.00 H new ATOM 321 N GLN A 24 3.500 2.278 -0.387 1.00 0.00 N ATOM 322 CA GLN A 24 4.737 1.547 -0.630 1.00 0.00 C ATOM 323 C GLN A 24 4.824 0.313 0.263 1.00 0.00 C ATOM 324 O GLN A 24 5.231 0.400 1.422 1.00 0.00 O ATOM 325 CB GLN A 24 5.944 2.454 -0.387 1.00 0.00 C ATOM 326 CG GLN A 24 7.239 1.911 -0.967 1.00 0.00 C ATOM 327 CD GLN A 24 8.242 3.004 -1.280 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.949 4.191 -1.138 1.00 0.00 O ATOM 329 NE2 GLN A 24 9.436 2.607 -1.709 1.00 0.00 N ATOM 0 H GLN A 24 3.463 2.757 0.513 1.00 0.00 H new ATOM 0 HA GLN A 24 4.740 1.221 -1.670 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.744 3.434 -0.820 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.069 2.599 0.686 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.682 1.208 -0.262 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.019 1.353 -1.877 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.636 1.612 -1.812 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.152 3.297 -1.935 1.00 0.00 H new ATOM 338 N CYS A 25 4.439 -0.836 -0.284 1.00 0.00 N ATOM 339 CA CYS A 25 4.474 -2.087 0.463 1.00 0.00 C ATOM 340 C CYS A 25 5.624 -2.971 -0.010 1.00 0.00 C ATOM 341 O CYS A 25 5.677 -3.367 -1.175 1.00 0.00 O ATOM 342 CB CYS A 25 3.146 -2.833 0.314 1.00 0.00 C ATOM 343 SG CYS A 25 2.520 -3.552 1.867 1.00 0.00 S ATOM 0 H CYS A 25 4.099 -0.926 -1.242 1.00 0.00 H new ATOM 0 HA CYS A 25 4.632 -1.849 1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.398 -2.147 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.269 -3.630 -0.419 1.00 0.00 H new ATOM 348 N ILE A 26 6.541 -3.277 0.901 1.00 0.00 N ATOM 349 CA ILE A 26 7.689 -4.115 0.577 1.00 0.00 C ATOM 350 C ILE A 26 7.378 -5.588 0.816 1.00 0.00 C ATOM 351 O ILE A 26 7.119 -6.002 1.946 1.00 0.00 O ATOM 352 CB ILE A 26 8.925 -3.723 1.410 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.142 -2.209 1.361 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.157 -4.458 0.907 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.301 -1.737 2.211 1.00 0.00 C ATOM 0 H ILE A 26 6.512 -2.957 1.869 1.00 0.00 H new ATOM 0 HA ILE A 26 7.907 -3.957 -0.479 1.00 0.00 H new ATOM 0 HB ILE A 26 8.753 -4.012 2.447 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.314 -1.908 0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.232 -1.709 1.692 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.022 -4.171 1.505 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.999 -5.533 0.991 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.335 -4.198 -0.136 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.396 -0.654 2.128 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.123 -2.007 3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.221 -2.209 1.866 1.00 0.00 H new ATOM 367 N CYS A 27 7.402 -6.374 -0.255 1.00 0.00 N ATOM 368 CA CYS A 27 7.123 -7.798 -0.165 1.00 0.00 C ATOM 369 C CYS A 27 8.288 -8.545 0.477 1.00 0.00 C ATOM 370 O CYS A 27 9.308 -7.948 0.818 1.00 0.00 O ATOM 371 CB CYS A 27 6.845 -8.363 -1.557 1.00 0.00 C ATOM 372 SG CYS A 27 5.694 -7.361 -2.552 1.00 0.00 S ATOM 0 H CYS A 27 7.613 -6.045 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 27 6.243 -7.935 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.788 -8.454 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.438 -9.369 -1.454 1.00 0.00 H new ATOM 377 N MET A 28 8.127 -9.854 0.638 1.00 0.00 N ATOM 378 CA MET A 28 9.165 -10.684 1.237 1.00 0.00 C ATOM 379 C MET A 28 10.303 -10.929 0.247 1.00 0.00 C ATOM 380 O MET A 28 10.191 -10.595 -0.932 1.00 0.00 O ATOM 381 CB MET A 28 8.575 -12.018 1.702 1.00 0.00 C ATOM 382 CG MET A 28 8.522 -12.167 3.214 1.00 0.00 C ATOM 383 SD MET A 28 8.696 -13.880 3.750 1.00 0.00 S ATOM 384 CE MET A 28 10.300 -13.824 4.545 1.00 0.00 C ATOM 0 H MET A 28 7.287 -10.363 0.362 1.00 0.00 H new ATOM 0 HA MET A 28 9.568 -10.155 2.101 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.567 -12.120 1.300 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.168 -12.833 1.286 1.00 0.00 H new ATOM 0 HG2 MET A 28 9.315 -11.568 3.662 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.576 -11.770 3.581 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.048 -14.265 3.886 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.566 -12.788 4.754 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.263 -14.385 5.479 1.00 0.00 H new ATOM 394 N PRO A 29 11.417 -11.517 0.716 1.00 0.00 N ATOM 395 CA PRO A 29 12.574 -11.804 -0.135 1.00 0.00 C ATOM 396 C PRO A 29 12.343 -13.004 -1.048 1.00 0.00 C ATOM 397 O PRO A 29 12.908 -14.077 -0.837 1.00 0.00 O ATOM 398 CB PRO A 29 13.679 -12.102 0.874 1.00 0.00 C ATOM 399 CG PRO A 29 12.965 -12.657 2.057 1.00 0.00 C ATOM 400 CD PRO A 29 11.637 -11.949 2.110 1.00 0.00 C ATOM 0 HA PRO A 29 12.802 -10.979 -0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.399 -12.816 0.474 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.234 -11.200 1.133 1.00 0.00 H new ATOM 0 HG2 PRO A 29 12.829 -13.734 1.961 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.534 -12.488 2.971 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.843 -12.612 2.454 1.00 0.00 H new ATOM 0 HD3 PRO A 29 11.662 -11.100 2.793 1.00 0.00 H new ATOM 408 N GLY A 30 11.508 -12.814 -2.065 1.00 0.00 N ATOM 409 CA GLY A 30 11.217 -13.887 -2.997 1.00 0.00 C ATOM 410 C GLY A 30 9.730 -14.159 -3.128 1.00 0.00 C ATOM 411 O GLY A 30 9.311 -15.311 -3.233 1.00 0.00 O ATOM 0 H GLY A 30 11.028 -11.935 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.624 -13.633 -3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.721 -14.796 -2.668 1.00 0.00 H new ATOM 415 N TYR A 31 8.931 -13.096 -3.123 1.00 0.00 N ATOM 416 CA TYR A 31 7.485 -13.227 -3.242 1.00 0.00 C ATOM 417 C TYR A 31 6.998 -12.659 -4.571 1.00 0.00 C ATOM 418 O TYR A 31 7.796 -12.241 -5.409 1.00 0.00 O ATOM 419 CB TYR A 31 6.792 -12.510 -2.083 1.00 0.00 C ATOM 420 CG TYR A 31 6.537 -13.398 -0.885 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.580 -14.064 -0.255 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.252 -13.570 -0.384 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.353 -14.876 0.839 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.016 -14.380 0.711 1.00 0.00 C ATOM 425 CZ TYR A 31 6.070 -15.030 1.318 1.00 0.00 C ATOM 426 OH TYR A 31 5.839 -15.839 2.408 1.00 0.00 O ATOM 0 H TYR A 31 9.262 -12.135 -3.038 1.00 0.00 H new ATOM 0 HA TYR A 31 7.235 -14.287 -3.206 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.404 -11.663 -1.773 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.842 -12.105 -2.433 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.587 -13.945 -0.627 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.425 -13.063 -0.858 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.176 -15.387 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.012 -14.503 1.089 1.00 0.00 H new ATOM 0 HH TYR A 31 4.882 -15.838 2.619 1.00 0.00 H new ATOM 436 N GLU A 32 5.682 -12.647 -4.758 1.00 0.00 N ATOM 437 CA GLU A 32 5.089 -12.129 -5.986 1.00 0.00 C ATOM 438 C GLU A 32 3.706 -11.544 -5.717 1.00 0.00 C ATOM 439 O GLU A 32 3.223 -11.561 -4.586 1.00 0.00 O ATOM 440 CB GLU A 32 4.993 -13.235 -7.038 1.00 0.00 C ATOM 441 CG GLU A 32 4.505 -14.564 -6.483 1.00 0.00 C ATOM 442 CD GLU A 32 5.607 -15.602 -6.404 1.00 0.00 C ATOM 443 OE1 GLU A 32 6.526 -15.429 -5.576 1.00 0.00 O ATOM 444 OE2 GLU A 32 5.551 -16.588 -7.169 1.00 0.00 O ATOM 0 H GLU A 32 5.006 -12.990 -4.075 1.00 0.00 H new ATOM 0 HA GLU A 32 5.733 -11.335 -6.364 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.318 -12.913 -7.831 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.973 -13.379 -7.492 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.087 -14.407 -5.489 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.699 -14.942 -7.112 1.00 0.00 H new ATOM 451 N GLY A 33 3.075 -11.026 -6.766 1.00 0.00 N ATOM 452 CA GLY A 33 1.754 -10.443 -6.622 1.00 0.00 C ATOM 453 C GLY A 33 1.794 -8.929 -6.534 1.00 0.00 C ATOM 454 O GLY A 33 2.861 -8.323 -6.627 1.00 0.00 O ATOM 0 H GLY A 33 3.455 -11.000 -7.712 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.136 -10.738 -7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.279 -10.843 -5.726 1.00 0.00 H new ATOM 458 N VAL A 34 0.627 -8.320 -6.353 1.00 0.00 N ATOM 459 CA VAL A 34 0.532 -6.869 -6.252 1.00 0.00 C ATOM 460 C VAL A 34 0.669 -6.411 -4.804 1.00 0.00 C ATOM 461 O VAL A 34 1.466 -5.524 -4.495 1.00 0.00 O ATOM 462 CB VAL A 34 -0.804 -6.351 -6.816 1.00 0.00 C ATOM 463 CG1 VAL A 34 -0.804 -4.832 -6.883 1.00 0.00 C ATOM 464 CG2 VAL A 34 -1.074 -6.954 -8.187 1.00 0.00 C ATOM 0 H VAL A 34 -0.265 -8.808 -6.273 1.00 0.00 H new ATOM 0 HA VAL A 34 1.350 -6.457 -6.842 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.605 -6.660 -6.144 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.756 -4.485 -7.284 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.662 -4.424 -5.882 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.006 -4.496 -7.531 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.022 -6.577 -8.570 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.271 -6.678 -8.870 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.123 -8.040 -8.104 1.00 0.00 H new ATOM 474 N TYR A 35 -0.111 -7.023 -3.920 1.00 0.00 N ATOM 475 CA TYR A 35 -0.076 -6.680 -2.502 1.00 0.00 C ATOM 476 C TYR A 35 0.794 -7.663 -1.727 1.00 0.00 C ATOM 477 O TYR A 35 0.569 -7.902 -0.540 1.00 0.00 O ATOM 478 CB TYR A 35 -1.494 -6.670 -1.924 1.00 0.00 C ATOM 479 CG TYR A 35 -2.151 -5.309 -1.959 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.717 -4.284 -1.128 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.204 -5.048 -2.827 1.00 0.00 C ATOM 482 CE1 TYR A 35 -2.314 -3.038 -1.160 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.807 -3.804 -2.864 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.358 -2.804 -2.029 1.00 0.00 C ATOM 485 OH TYR A 35 -3.955 -1.564 -2.065 1.00 0.00 O ATOM 0 H TYR A 35 -0.775 -7.759 -4.160 1.00 0.00 H new ATOM 0 HA TYR A 35 0.356 -5.684 -2.404 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.110 -7.376 -2.481 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.460 -7.022 -0.893 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.899 -4.464 -0.446 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.557 -5.829 -3.484 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.964 -2.252 -0.507 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.625 -3.617 -3.544 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.343 -0.918 -2.475 1.00 0.00 H new ATOM 495 N CYS A 36 1.789 -8.232 -2.403 1.00 0.00 N ATOM 496 CA CYS A 36 2.690 -9.192 -1.774 1.00 0.00 C ATOM 497 C CYS A 36 1.904 -10.329 -1.130 1.00 0.00 C ATOM 498 O CYS A 36 2.326 -10.901 -0.126 1.00 0.00 O ATOM 499 CB CYS A 36 3.559 -8.498 -0.721 1.00 0.00 C ATOM 500 SG CYS A 36 4.217 -6.881 -1.245 1.00 0.00 S ATOM 0 H CYS A 36 1.991 -8.045 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 36 3.335 -9.609 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.971 -8.362 0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.393 -9.152 -0.466 1.00 0.00 H new ATOM 505 N GLU A 37 0.754 -10.646 -1.715 1.00 0.00 N ATOM 506 CA GLU A 37 -0.101 -11.709 -1.201 1.00 0.00 C ATOM 507 C GLU A 37 0.071 -12.995 -2.007 1.00 0.00 C ATOM 508 O GLU A 37 -0.198 -14.089 -1.512 1.00 0.00 O ATOM 509 CB GLU A 37 -1.566 -11.264 -1.226 1.00 0.00 C ATOM 510 CG GLU A 37 -2.158 -11.177 -2.624 1.00 0.00 C ATOM 511 CD GLU A 37 -3.508 -10.487 -2.644 1.00 0.00 C ATOM 512 OE1 GLU A 37 -4.331 -10.767 -1.748 1.00 0.00 O ATOM 513 OE2 GLU A 37 -3.742 -9.664 -3.555 1.00 0.00 O ATOM 0 H GLU A 37 0.392 -10.181 -2.547 1.00 0.00 H new ATOM 0 HA GLU A 37 0.195 -11.913 -0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.158 -11.962 -0.634 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.648 -10.289 -0.746 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.469 -10.637 -3.273 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.262 -12.182 -3.034 1.00 0.00 H new ATOM 520 N ILE A 38 0.522 -12.857 -3.250 1.00 0.00 N ATOM 521 CA ILE A 38 0.727 -14.009 -4.120 1.00 0.00 C ATOM 522 C ILE A 38 2.141 -14.562 -3.974 1.00 0.00 C ATOM 523 O ILE A 38 2.376 -15.752 -4.181 1.00 0.00 O ATOM 524 CB ILE A 38 0.481 -13.650 -5.597 1.00 0.00 C ATOM 525 CG1 ILE A 38 -0.846 -12.903 -5.751 1.00 0.00 C ATOM 526 CG2 ILE A 38 0.493 -14.905 -6.458 1.00 0.00 C ATOM 527 CD1 ILE A 38 -2.059 -13.748 -5.424 1.00 0.00 C ATOM 0 H ILE A 38 0.752 -11.960 -3.677 1.00 0.00 H new ATOM 0 HA ILE A 38 0.007 -14.768 -3.813 1.00 0.00 H new ATOM 0 HB ILE A 38 1.285 -12.995 -5.934 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.838 -12.027 -5.102 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.932 -12.540 -6.775 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.318 -14.634 -7.499 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.461 -15.398 -6.370 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.291 -15.584 -6.123 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.963 -13.153 -5.555 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.092 -14.610 -6.090 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.996 -14.090 -4.391 1.00 0.00 H new