USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 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 -58:sc= 0.00736 USER MOD Single : A 8 ASN : amide:sc= -0.609 K(o=-0.61,f=-4.3!) USER MOD Single : A 11 GLN : amide:sc= -0.391 K(o=-0.39,f=-3.8!) USER MOD Single : A 12 ASN : amide:sc= -1.92 K(o=-1.9,f=-4.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN :FLIP amide:sc= -0.314 F(o=-1.2,f=-0.31) USER MOD Single : A 24 GLN : amide:sc= -0.0066 X(o=-0.0066,f=-0.11) USER MOD Single : A 28 MET CE :methyl -111:sc= -1.61 (180deg=-3.73!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 59:sc= 1.5 USER MOD ----------------------------------------------------------------- ATOM 43 N GLU A 4 -3.426 5.195 1.800 1.00 0.00 N ATOM 44 CA GLU A 4 -3.867 3.842 1.485 1.00 0.00 C ATOM 45 C GLU A 4 -3.352 2.841 2.516 1.00 0.00 C ATOM 46 O GLU A 4 -3.931 1.770 2.696 1.00 0.00 O ATOM 47 CB GLU A 4 -3.391 3.442 0.087 1.00 0.00 C ATOM 48 CG GLU A 4 -4.084 4.201 -1.032 1.00 0.00 C ATOM 49 CD GLU A 4 -5.521 3.762 -1.234 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.094 3.161 -0.301 1.00 0.00 O ATOM 51 OE2 GLU A 4 -6.073 4.019 -2.324 1.00 0.00 O ATOM 0 HA GLU A 4 -4.957 3.829 1.510 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.316 3.609 0.017 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.557 2.374 -0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.062 5.268 -0.810 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.531 4.057 -1.960 1.00 0.00 H new ATOM 58 N CYS A 5 -2.261 3.193 3.189 1.00 0.00 N ATOM 59 CA CYS A 5 -1.672 2.322 4.198 1.00 0.00 C ATOM 60 C CYS A 5 -2.266 2.600 5.575 1.00 0.00 C ATOM 61 O CYS A 5 -1.726 3.393 6.347 1.00 0.00 O ATOM 62 CB CYS A 5 -0.157 2.504 4.240 1.00 0.00 C ATOM 63 SG CYS A 5 0.722 1.219 5.188 1.00 0.00 S ATOM 0 H CYS A 5 -1.768 4.075 3.053 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.900 1.292 3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.225 2.513 3.219 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.069 3.478 4.673 1.00 0.00 H new ATOM 68 N ILE A 6 -3.382 1.943 5.876 1.00 0.00 N ATOM 69 CA ILE A 6 -4.049 2.116 7.160 1.00 0.00 C ATOM 70 C ILE A 6 -3.936 0.859 8.012 1.00 0.00 C ATOM 71 O ILE A 6 -3.289 0.861 9.060 1.00 0.00 O ATOM 72 CB ILE A 6 -5.535 2.467 6.979 1.00 0.00 C ATOM 73 CG1 ILE A 6 -5.701 3.577 5.940 1.00 0.00 C ATOM 74 CG2 ILE A 6 -6.149 2.878 8.308 1.00 0.00 C ATOM 75 CD1 ILE A 6 -5.083 4.894 6.359 1.00 0.00 C ATOM 0 H ILE A 6 -3.843 1.286 5.247 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.548 2.941 7.666 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.059 1.582 6.619 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.250 3.255 5.001 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.763 3.728 5.748 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.201 3.123 8.162 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.063 2.056 9.018 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.624 3.750 8.697 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.239 5.635 5.575 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.551 5.238 7.281 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.014 4.758 6.523 1.00 0.00 H new ATOM 87 N SER A 7 -4.570 -0.212 7.554 1.00 0.00 N ATOM 88 CA SER A 7 -4.544 -1.481 8.268 1.00 0.00 C ATOM 89 C SER A 7 -3.665 -2.496 7.543 1.00 0.00 C ATOM 90 O SER A 7 -4.111 -3.591 7.201 1.00 0.00 O ATOM 91 CB SER A 7 -5.964 -2.032 8.422 1.00 0.00 C ATOM 92 OG SER A 7 -6.012 -3.051 9.406 1.00 0.00 O ATOM 0 H SER A 7 -5.110 -0.227 6.689 1.00 0.00 H new ATOM 0 HA SER A 7 -4.121 -1.305 9.257 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.643 -1.225 8.697 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.309 -2.428 7.467 1.00 0.00 H new ATOM 0 HG SER A 7 -5.400 -3.775 9.157 1.00 0.00 H new ATOM 98 N ASN A 8 -2.410 -2.124 7.310 1.00 0.00 N ATOM 99 CA ASN A 8 -1.467 -3.000 6.627 1.00 0.00 C ATOM 100 C ASN A 8 -1.984 -3.378 5.237 1.00 0.00 C ATOM 101 O ASN A 8 -2.775 -4.309 5.097 1.00 0.00 O ATOM 102 CB ASN A 8 -1.224 -4.261 7.458 1.00 0.00 C ATOM 103 CG ASN A 8 -0.270 -5.224 6.793 1.00 0.00 C ATOM 104 OD1 ASN A 8 0.237 -4.966 5.702 1.00 0.00 O ATOM 105 ND2 ASN A 8 -0.022 -6.342 7.455 1.00 0.00 N ATOM 0 H ASN A 8 -2.023 -1.221 7.585 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.525 -2.464 6.509 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.827 -3.978 8.433 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.175 -4.763 7.635 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.615 -7.036 7.063 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.467 -6.510 8.357 1.00 0.00 H new ATOM 112 N PRO A 9 -1.543 -2.660 4.188 1.00 0.00 N ATOM 113 CA PRO A 9 -1.972 -2.933 2.812 1.00 0.00 C ATOM 114 C PRO A 9 -1.646 -4.359 2.381 1.00 0.00 C ATOM 115 O PRO A 9 -2.489 -5.054 1.817 1.00 0.00 O ATOM 116 CB PRO A 9 -1.181 -1.925 1.967 1.00 0.00 C ATOM 117 CG PRO A 9 -0.076 -1.449 2.849 1.00 0.00 C ATOM 118 CD PRO A 9 -0.598 -1.533 4.253 1.00 0.00 C ATOM 0 HA PRO A 9 -3.052 -2.835 2.701 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.789 -2.392 1.063 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.814 -1.097 1.649 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.814 -2.067 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.209 -0.427 2.600 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.202 -1.718 4.970 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.091 -0.610 4.556 1.00 0.00 H new ATOM 126 N CYS A 10 -0.418 -4.788 2.653 1.00 0.00 N ATOM 127 CA CYS A 10 0.015 -6.132 2.295 1.00 0.00 C ATOM 128 C CYS A 10 -0.849 -7.181 2.985 1.00 0.00 C ATOM 129 O CYS A 10 -1.524 -6.891 3.973 1.00 0.00 O ATOM 130 CB CYS A 10 1.485 -6.335 2.667 1.00 0.00 C ATOM 131 SG CYS A 10 2.658 -5.688 1.431 1.00 0.00 S ATOM 0 H CYS A 10 0.293 -4.225 3.119 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.096 -6.248 1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.677 -5.850 3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.670 -7.400 2.806 1.00 0.00 H new ATOM 136 N GLN A 11 -0.830 -8.400 2.456 1.00 0.00 N ATOM 137 CA GLN A 11 -1.618 -9.489 3.019 1.00 0.00 C ATOM 138 C GLN A 11 -0.732 -10.681 3.372 1.00 0.00 C ATOM 139 O GLN A 11 -1.132 -11.833 3.208 1.00 0.00 O ATOM 140 CB GLN A 11 -2.701 -9.918 2.026 1.00 0.00 C ATOM 141 CG GLN A 11 -4.067 -9.319 2.318 1.00 0.00 C ATOM 142 CD GLN A 11 -4.746 -9.967 3.508 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.131 -10.163 4.557 1.00 0.00 O ATOM 144 NE2 GLN A 11 -6.021 -10.304 3.352 1.00 0.00 N ATOM 0 H GLN A 11 -0.277 -8.658 1.638 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.089 -9.132 3.935 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.395 -9.630 1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.781 -11.005 2.036 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.959 -8.250 2.504 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.702 -9.427 1.439 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.492 -10.123 2.465 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.530 -10.744 4.119 1.00 0.00 H new ATOM 153 N ASN A 12 0.473 -10.398 3.853 1.00 0.00 N ATOM 154 CA ASN A 12 1.410 -11.454 4.220 1.00 0.00 C ATOM 155 C ASN A 12 2.313 -11.028 5.377 1.00 0.00 C ATOM 156 O ASN A 12 3.360 -11.633 5.611 1.00 0.00 O ATOM 157 CB ASN A 12 2.258 -11.842 3.009 1.00 0.00 C ATOM 158 CG ASN A 12 1.576 -12.862 2.129 1.00 0.00 C ATOM 159 OD1 ASN A 12 0.591 -13.486 2.523 1.00 0.00 O ATOM 160 ND2 ASN A 12 2.103 -13.036 0.929 1.00 0.00 N ATOM 0 H ASN A 12 0.823 -9.451 3.998 1.00 0.00 H new ATOM 0 HA ASN A 12 0.831 -12.316 4.550 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.478 -10.950 2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.213 -12.242 3.351 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.692 -13.711 0.285 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.920 -12.495 0.648 1.00 0.00 H new ATOM 167 N ASP A 13 1.908 -9.984 6.100 1.00 0.00 N ATOM 168 CA ASP A 13 2.689 -9.485 7.229 1.00 0.00 C ATOM 169 C ASP A 13 3.968 -8.823 6.735 1.00 0.00 C ATOM 170 O ASP A 13 5.064 -9.127 7.205 1.00 0.00 O ATOM 171 CB ASP A 13 3.022 -10.622 8.198 1.00 0.00 C ATOM 172 CG ASP A 13 3.437 -10.113 9.565 1.00 0.00 C ATOM 173 OD1 ASP A 13 4.114 -9.065 9.628 1.00 0.00 O ATOM 174 OD2 ASP A 13 3.085 -10.761 10.572 1.00 0.00 O ATOM 0 H ASP A 13 1.045 -9.469 5.924 1.00 0.00 H new ATOM 0 HA ASP A 13 2.092 -8.743 7.759 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.153 -11.272 8.304 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.825 -11.229 7.780 1.00 0.00 H new ATOM 179 N ALA A 14 3.813 -7.922 5.775 1.00 0.00 N ATOM 180 CA ALA A 14 4.945 -7.215 5.196 1.00 0.00 C ATOM 181 C ALA A 14 5.072 -5.809 5.771 1.00 0.00 C ATOM 182 O ALA A 14 4.228 -5.367 6.551 1.00 0.00 O ATOM 183 CB ALA A 14 4.794 -7.161 3.686 1.00 0.00 C ATOM 0 H ALA A 14 2.909 -7.663 5.380 1.00 0.00 H new ATOM 0 HA ALA A 14 5.857 -7.757 5.448 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.643 -6.631 3.254 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.758 -8.175 3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.872 -6.638 3.431 1.00 0.00 H new ATOM 189 N THR A 15 6.131 -5.110 5.378 1.00 0.00 N ATOM 190 CA THR A 15 6.371 -3.752 5.853 1.00 0.00 C ATOM 191 C THR A 15 5.710 -2.731 4.929 1.00 0.00 C ATOM 192 O THR A 15 5.460 -3.011 3.756 1.00 0.00 O ATOM 193 CB THR A 15 7.874 -3.480 5.944 1.00 0.00 C ATOM 194 OG1 THR A 15 8.485 -4.344 6.887 1.00 0.00 O ATOM 195 CG2 THR A 15 8.206 -2.058 6.348 1.00 0.00 C ATOM 0 H THR A 15 6.837 -5.461 4.731 1.00 0.00 H new ATOM 0 HA THR A 15 5.932 -3.655 6.846 1.00 0.00 H new ATOM 0 HB THR A 15 8.257 -3.654 4.938 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.446 -4.155 6.929 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.288 -1.936 6.393 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.793 -1.365 5.615 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.776 -1.848 7.328 1.00 0.00 H new ATOM 202 N CYS A 16 5.431 -1.548 5.465 1.00 0.00 N ATOM 203 CA CYS A 16 4.800 -0.486 4.690 1.00 0.00 C ATOM 204 C CYS A 16 5.554 0.829 4.858 1.00 0.00 C ATOM 205 O CYS A 16 5.855 1.245 5.977 1.00 0.00 O ATOM 206 CB CYS A 16 3.342 -0.309 5.117 1.00 0.00 C ATOM 207 SG CYS A 16 2.417 0.901 4.117 1.00 0.00 S ATOM 0 H CYS A 16 5.632 -1.300 6.434 1.00 0.00 H new ATOM 0 HA CYS A 16 4.830 -0.771 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.838 -1.274 5.059 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.315 0.002 6.161 1.00 0.00 H new ATOM 212 N LEU A 17 5.855 1.480 3.739 1.00 0.00 N ATOM 213 CA LEU A 17 6.575 2.748 3.763 1.00 0.00 C ATOM 214 C LEU A 17 5.706 3.878 3.216 1.00 0.00 C ATOM 215 O LEU A 17 4.821 3.650 2.391 1.00 0.00 O ATOM 216 CB LEU A 17 7.868 2.639 2.952 1.00 0.00 C ATOM 217 CG LEU A 17 9.137 3.055 3.700 1.00 0.00 C ATOM 218 CD1 LEU A 17 9.071 4.524 4.086 1.00 0.00 C ATOM 219 CD2 LEU A 17 9.336 2.184 4.932 1.00 0.00 C ATOM 0 H LEU A 17 5.612 1.151 2.805 1.00 0.00 H new ATOM 0 HA LEU A 17 6.824 2.978 4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.983 1.608 2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.772 3.256 2.059 1.00 0.00 H new ATOM 0 HG LEU A 17 9.991 2.914 3.038 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.982 4.802 4.617 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.975 5.133 3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.209 4.692 4.732 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.242 2.492 5.453 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.480 2.294 5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 17 9.429 1.141 4.629 1.00 0.00 H new ATOM 231 N ASP A 18 5.965 5.096 3.681 1.00 0.00 N ATOM 232 CA ASP A 18 5.208 6.261 3.238 1.00 0.00 C ATOM 233 C ASP A 18 5.741 6.785 1.909 1.00 0.00 C ATOM 234 O ASP A 18 6.940 7.027 1.762 1.00 0.00 O ATOM 235 CB ASP A 18 5.266 7.365 4.296 1.00 0.00 C ATOM 236 CG ASP A 18 4.197 8.420 4.089 1.00 0.00 C ATOM 237 OD1 ASP A 18 4.296 9.180 3.103 1.00 0.00 O ATOM 238 OD2 ASP A 18 3.262 8.488 4.914 1.00 0.00 O ATOM 0 H ASP A 18 6.694 5.302 4.365 1.00 0.00 H new ATOM 0 HA ASP A 18 4.171 5.956 3.097 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.150 6.923 5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.248 7.837 4.271 1.00 0.00 H new ATOM 243 N GLN A 19 4.844 6.957 0.945 1.00 0.00 N ATOM 244 CA GLN A 19 5.224 7.455 -0.374 1.00 0.00 C ATOM 245 C GLN A 19 4.179 8.427 -0.910 1.00 0.00 C ATOM 246 O GLN A 19 3.055 8.484 -0.411 1.00 0.00 O ATOM 247 CB GLN A 19 5.403 6.288 -1.349 1.00 0.00 C ATOM 248 CG GLN A 19 6.852 5.867 -1.533 1.00 0.00 C ATOM 249 CD GLN A 19 7.097 5.190 -2.868 1.00 0.00 C ATOM 250 OE1 GLN A 19 6.336 4.139 -3.147 1.00 0.00 O flip ATOM 251 NE2 GLN A 19 7.961 5.608 -3.640 1.00 0.00 N flip ATOM 0 H GLN A 19 3.849 6.759 1.051 1.00 0.00 H new ATOM 0 HA GLN A 19 6.171 7.987 -0.277 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.828 5.434 -0.991 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.989 6.568 -2.318 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.495 6.744 -1.451 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.134 5.188 -0.728 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.523 6.420 -3.385 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.114 5.142 -4.535 1.00 0.00 H new ATOM 260 N ILE A 20 4.558 9.193 -1.929 1.00 0.00 N ATOM 261 CA ILE A 20 3.655 10.164 -2.532 1.00 0.00 C ATOM 262 C ILE A 20 2.963 9.584 -3.762 1.00 0.00 C ATOM 263 O ILE A 20 3.607 8.983 -4.621 1.00 0.00 O ATOM 264 CB ILE A 20 4.399 11.451 -2.936 1.00 0.00 C ATOM 265 CG1 ILE A 20 5.275 11.943 -1.783 1.00 0.00 C ATOM 266 CG2 ILE A 20 3.408 12.527 -3.353 1.00 0.00 C ATOM 267 CD1 ILE A 20 6.711 11.475 -1.871 1.00 0.00 C ATOM 0 H ILE A 20 5.485 9.159 -2.353 1.00 0.00 H new ATOM 0 HA ILE A 20 2.907 10.407 -1.778 1.00 0.00 H new ATOM 0 HB ILE A 20 5.043 11.229 -3.787 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.257 13.033 -1.764 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.847 11.600 -0.841 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.949 13.430 -3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.823 12.174 -4.202 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.741 12.749 -2.520 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.273 11.862 -1.021 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.740 10.385 -1.859 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.157 11.840 -2.796 1.00 0.00 H new ATOM 279 N GLY A 21 1.649 9.768 -3.838 1.00 0.00 N ATOM 280 CA GLY A 21 0.893 9.259 -4.965 1.00 0.00 C ATOM 281 C GLY A 21 0.478 7.813 -4.780 1.00 0.00 C ATOM 282 O GLY A 21 -0.706 7.486 -4.849 1.00 0.00 O ATOM 0 H GLY A 21 1.095 10.261 -3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.004 9.873 -5.109 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.493 9.349 -5.871 1.00 0.00 H new ATOM 286 N GLU A 22 1.456 6.945 -4.543 1.00 0.00 N ATOM 287 CA GLU A 22 1.187 5.525 -4.347 1.00 0.00 C ATOM 288 C GLU A 22 1.768 5.039 -3.023 1.00 0.00 C ATOM 289 O GLU A 22 2.612 5.704 -2.423 1.00 0.00 O ATOM 290 CB GLU A 22 1.771 4.710 -5.503 1.00 0.00 C ATOM 291 CG GLU A 22 1.236 5.118 -6.866 1.00 0.00 C ATOM 292 CD GLU A 22 0.941 3.927 -7.757 1.00 0.00 C ATOM 293 OE1 GLU A 22 1.897 3.353 -8.318 1.00 0.00 O ATOM 294 OE2 GLU A 22 -0.248 3.569 -7.893 1.00 0.00 O ATOM 0 H GLU A 22 2.442 7.200 -4.482 1.00 0.00 H new ATOM 0 HA GLU A 22 0.106 5.385 -4.322 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.856 4.817 -5.501 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.555 3.654 -5.338 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.326 5.703 -6.735 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.962 5.765 -7.359 1.00 0.00 H new ATOM 301 N PHE A 23 1.310 3.876 -2.574 1.00 0.00 N ATOM 302 CA PHE A 23 1.782 3.301 -1.321 1.00 0.00 C ATOM 303 C PHE A 23 2.982 2.389 -1.555 1.00 0.00 C ATOM 304 O PHE A 23 3.183 1.882 -2.659 1.00 0.00 O ATOM 305 CB PHE A 23 0.661 2.519 -0.640 1.00 0.00 C ATOM 306 CG PHE A 23 0.056 1.465 -1.516 1.00 0.00 C ATOM 307 CD1 PHE A 23 0.774 0.329 -1.849 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.230 1.612 -2.007 1.00 0.00 C ATOM 309 CE1 PHE A 23 0.218 -0.644 -2.658 1.00 0.00 C ATOM 310 CE2 PHE A 23 -1.793 0.643 -2.816 1.00 0.00 C ATOM 311 CZ PHE A 23 -1.067 -0.488 -3.142 1.00 0.00 C ATOM 0 H PHE A 23 0.612 3.313 -3.060 1.00 0.00 H new ATOM 0 HA PHE A 23 2.092 4.120 -0.672 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.051 2.050 0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.119 3.213 -0.327 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.778 0.202 -1.473 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.800 2.494 -1.755 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.788 -1.526 -2.912 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.797 0.769 -3.193 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.503 -1.248 -3.774 1.00 0.00 H new ATOM 321 N GLN A 24 3.776 2.183 -0.510 1.00 0.00 N ATOM 322 CA GLN A 24 4.956 1.331 -0.601 1.00 0.00 C ATOM 323 C GLN A 24 4.892 0.207 0.428 1.00 0.00 C ATOM 324 O GLN A 24 4.699 0.452 1.619 1.00 0.00 O ATOM 325 CB GLN A 24 6.226 2.157 -0.394 1.00 0.00 C ATOM 326 CG GLN A 24 7.396 1.698 -1.249 1.00 0.00 C ATOM 327 CD GLN A 24 8.666 1.495 -0.444 1.00 0.00 C ATOM 328 OE1 GLN A 24 9.067 0.364 -0.172 1.00 0.00 O ATOM 329 NE2 GLN A 24 9.303 2.594 -0.059 1.00 0.00 N ATOM 0 H GLN A 24 3.624 2.595 0.411 1.00 0.00 H new ATOM 0 HA GLN A 24 4.979 0.889 -1.597 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.011 3.202 -0.618 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.513 2.109 0.656 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.133 0.764 -1.746 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.580 2.435 -2.031 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.933 3.511 -0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.162 2.521 0.486 1.00 0.00 H new ATOM 338 N CYS A 25 5.052 -1.027 -0.040 1.00 0.00 N ATOM 339 CA CYS A 25 5.011 -2.188 0.842 1.00 0.00 C ATOM 340 C CYS A 25 6.188 -3.121 0.572 1.00 0.00 C ATOM 341 O CYS A 25 6.271 -3.739 -0.489 1.00 0.00 O ATOM 342 CB CYS A 25 3.695 -2.945 0.660 1.00 0.00 C ATOM 343 SG CYS A 25 3.147 -3.852 2.143 1.00 0.00 S ATOM 0 H CYS A 25 5.211 -1.248 -1.023 1.00 0.00 H new ATOM 0 HA CYS A 25 5.081 -1.833 1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.918 -2.237 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.805 -3.650 -0.164 1.00 0.00 H new ATOM 348 N ILE A 26 7.091 -3.221 1.541 1.00 0.00 N ATOM 349 CA ILE A 26 8.259 -4.082 1.410 1.00 0.00 C ATOM 350 C ILE A 26 7.963 -5.483 1.930 1.00 0.00 C ATOM 351 O ILE A 26 8.036 -5.738 3.132 1.00 0.00 O ATOM 352 CB ILE A 26 9.470 -3.509 2.170 1.00 0.00 C ATOM 353 CG1 ILE A 26 9.658 -2.028 1.834 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.728 -4.297 1.835 1.00 0.00 C ATOM 355 CD1 ILE A 26 10.693 -1.339 2.698 1.00 0.00 C ATOM 0 H ILE A 26 7.036 -2.716 2.426 1.00 0.00 H new ATOM 0 HA ILE A 26 8.500 -4.132 0.348 1.00 0.00 H new ATOM 0 HB ILE A 26 9.283 -3.598 3.240 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.950 -1.935 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.703 -1.514 1.945 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.575 -3.880 2.380 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.591 -5.340 2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.921 -4.237 0.764 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.774 -0.292 2.404 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.393 -1.400 3.744 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.659 -1.828 2.568 1.00 0.00 H new ATOM 367 N CYS A 27 7.623 -6.388 1.019 1.00 0.00 N ATOM 368 CA CYS A 27 7.311 -7.765 1.387 1.00 0.00 C ATOM 369 C CYS A 27 8.565 -8.632 1.380 1.00 0.00 C ATOM 370 O CYS A 27 9.676 -8.136 1.194 1.00 0.00 O ATOM 371 CB CYS A 27 6.270 -8.346 0.429 1.00 0.00 C ATOM 372 SG CYS A 27 6.810 -8.399 -1.310 1.00 0.00 S ATOM 0 H CYS A 27 7.556 -6.193 0.020 1.00 0.00 H new ATOM 0 HA CYS A 27 6.904 -7.759 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.019 -9.356 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.358 -7.753 0.497 1.00 0.00 H new ATOM 377 N MET A 28 8.378 -9.932 1.587 1.00 0.00 N ATOM 378 CA MET A 28 9.489 -10.876 1.606 1.00 0.00 C ATOM 379 C MET A 28 10.262 -10.838 0.288 1.00 0.00 C ATOM 380 O MET A 28 9.787 -10.286 -0.704 1.00 0.00 O ATOM 381 CB MET A 28 8.975 -12.293 1.874 1.00 0.00 C ATOM 382 CG MET A 28 9.517 -12.904 3.156 1.00 0.00 C ATOM 383 SD MET A 28 9.928 -14.650 2.976 1.00 0.00 S ATOM 384 CE MET A 28 11.631 -14.654 3.531 1.00 0.00 C ATOM 0 H MET A 28 7.464 -10.356 1.744 1.00 0.00 H new ATOM 0 HA MET A 28 10.167 -10.586 2.408 1.00 0.00 H new ATOM 0 HB2 MET A 28 7.886 -12.272 1.923 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.244 -12.933 1.034 1.00 0.00 H new ATOM 0 HG2 MET A 28 10.406 -12.356 3.467 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.778 -12.789 3.949 1.00 0.00 H new ATOM 0 HE1 MET A 28 12.289 -14.856 2.686 1.00 0.00 H new ATOM 0 HE2 MET A 28 11.877 -13.682 3.958 1.00 0.00 H new ATOM 0 HE3 MET A 28 11.765 -15.427 4.288 1.00 0.00 H new ATOM 394 N PRO A 29 11.470 -11.426 0.264 1.00 0.00 N ATOM 395 CA PRO A 29 12.311 -11.459 -0.929 1.00 0.00 C ATOM 396 C PRO A 29 11.973 -12.626 -1.853 1.00 0.00 C ATOM 397 O PRO A 29 12.405 -13.755 -1.625 1.00 0.00 O ATOM 398 CB PRO A 29 13.705 -11.632 -0.342 1.00 0.00 C ATOM 399 CG PRO A 29 13.492 -12.454 0.884 1.00 0.00 C ATOM 400 CD PRO A 29 12.117 -12.106 1.404 1.00 0.00 C ATOM 0 HA PRO A 29 12.188 -10.571 -1.549 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.373 -12.131 -1.044 1.00 0.00 H new ATOM 0 HB3 PRO A 29 14.157 -10.670 -0.102 1.00 0.00 H new ATOM 0 HG2 PRO A 29 13.562 -13.517 0.654 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.255 -12.239 1.632 1.00 0.00 H new ATOM 0 HD2 PRO A 29 11.565 -12.997 1.703 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.172 -11.457 2.278 1.00 0.00 H new ATOM 408 N GLY A 30 11.198 -12.345 -2.896 1.00 0.00 N ATOM 409 CA GLY A 30 10.820 -13.384 -3.838 1.00 0.00 C ATOM 410 C GLY A 30 9.325 -13.635 -3.861 1.00 0.00 C ATOM 411 O GLY A 30 8.883 -14.762 -4.082 1.00 0.00 O ATOM 0 H GLY A 30 10.826 -11.419 -3.106 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.153 -13.102 -4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 30 11.336 -14.309 -3.579 1.00 0.00 H new ATOM 415 N TYR A 31 8.544 -12.584 -3.633 1.00 0.00 N ATOM 416 CA TYR A 31 7.092 -12.698 -3.631 1.00 0.00 C ATOM 417 C TYR A 31 6.509 -12.222 -4.958 1.00 0.00 C ATOM 418 O TYR A 31 7.246 -11.853 -5.873 1.00 0.00 O ATOM 419 CB TYR A 31 6.502 -11.888 -2.476 1.00 0.00 C ATOM 420 CG TYR A 31 6.431 -12.649 -1.167 1.00 0.00 C ATOM 421 CD1 TYR A 31 7.369 -13.627 -0.856 1.00 0.00 C ATOM 422 CD2 TYR A 31 5.427 -12.387 -0.244 1.00 0.00 C ATOM 423 CE1 TYR A 31 7.307 -14.322 0.337 1.00 0.00 C ATOM 424 CE2 TYR A 31 5.359 -13.078 0.951 1.00 0.00 C ATOM 425 CZ TYR A 31 6.301 -14.044 1.237 1.00 0.00 C ATOM 426 OH TYR A 31 6.236 -14.734 2.426 1.00 0.00 O ATOM 0 H TYR A 31 8.894 -11.644 -3.447 1.00 0.00 H new ATOM 0 HA TYR A 31 6.831 -13.748 -3.499 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.102 -10.990 -2.331 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.499 -11.560 -2.750 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.159 -13.847 -1.558 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.687 -11.631 -0.464 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.043 -15.079 0.563 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.571 -12.862 1.658 1.00 0.00 H new ATOM 0 HH TYR A 31 5.469 -14.417 2.947 1.00 0.00 H new ATOM 436 N GLU A 32 5.185 -12.235 -5.060 1.00 0.00 N ATOM 437 CA GLU A 32 4.508 -11.806 -6.278 1.00 0.00 C ATOM 438 C GLU A 32 3.136 -11.215 -5.967 1.00 0.00 C ATOM 439 O GLU A 32 2.764 -11.064 -4.803 1.00 0.00 O ATOM 440 CB GLU A 32 4.363 -12.983 -7.246 1.00 0.00 C ATOM 441 CG GLU A 32 5.500 -13.091 -8.248 1.00 0.00 C ATOM 442 CD GLU A 32 6.410 -14.272 -7.975 1.00 0.00 C ATOM 443 OE1 GLU A 32 5.888 -15.364 -7.666 1.00 0.00 O ATOM 444 OE2 GLU A 32 7.644 -14.106 -8.070 1.00 0.00 O ATOM 0 H GLU A 32 4.559 -12.538 -4.314 1.00 0.00 H new ATOM 0 HA GLU A 32 5.116 -11.031 -6.745 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.306 -13.909 -6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.422 -12.884 -7.787 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.086 -13.181 -9.252 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.087 -12.173 -8.226 1.00 0.00 H new ATOM 451 N GLY A 33 2.388 -10.885 -7.016 1.00 0.00 N ATOM 452 CA GLY A 33 1.066 -10.315 -6.836 1.00 0.00 C ATOM 453 C GLY A 33 1.087 -8.801 -6.786 1.00 0.00 C ATOM 454 O GLY A 33 2.105 -8.178 -7.087 1.00 0.00 O ATOM 0 H GLY A 33 2.675 -11.003 -7.988 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.420 -10.639 -7.652 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.631 -10.699 -5.913 1.00 0.00 H new ATOM 458 N VAL A 34 -0.039 -8.207 -6.403 1.00 0.00 N ATOM 459 CA VAL A 34 -0.144 -6.757 -6.313 1.00 0.00 C ATOM 460 C VAL A 34 0.253 -6.269 -4.925 1.00 0.00 C ATOM 461 O VAL A 34 1.097 -5.385 -4.784 1.00 0.00 O ATOM 462 CB VAL A 34 -1.573 -6.275 -6.625 1.00 0.00 C ATOM 463 CG1 VAL A 34 -1.618 -4.758 -6.719 1.00 0.00 C ATOM 464 CG2 VAL A 34 -2.081 -6.911 -7.910 1.00 0.00 C ATOM 0 H VAL A 34 -0.891 -8.708 -6.150 1.00 0.00 H new ATOM 0 HA VAL A 34 0.539 -6.342 -7.054 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.227 -6.584 -5.809 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.636 -4.437 -6.940 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.299 -4.325 -5.771 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.951 -4.423 -7.514 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.092 -6.559 -8.115 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.426 -6.635 -8.736 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.089 -7.995 -7.801 1.00 0.00 H new ATOM 474 N TYR A 35 -0.360 -6.856 -3.902 1.00 0.00 N ATOM 475 CA TYR A 35 -0.067 -6.487 -2.523 1.00 0.00 C ATOM 476 C TYR A 35 0.905 -7.480 -1.896 1.00 0.00 C ATOM 477 O TYR A 35 0.895 -7.693 -0.684 1.00 0.00 O ATOM 478 CB TYR A 35 -1.358 -6.432 -1.701 1.00 0.00 C ATOM 479 CG TYR A 35 -1.965 -5.049 -1.619 1.00 0.00 C ATOM 480 CD1 TYR A 35 -1.189 -3.949 -1.274 1.00 0.00 C ATOM 481 CD2 TYR A 35 -3.312 -4.843 -1.888 1.00 0.00 C ATOM 482 CE1 TYR A 35 -1.740 -2.684 -1.198 1.00 0.00 C ATOM 483 CE2 TYR A 35 -3.870 -3.582 -1.816 1.00 0.00 C ATOM 484 CZ TYR A 35 -3.080 -2.505 -1.470 1.00 0.00 C ATOM 485 OH TYR A 35 -3.632 -1.246 -1.396 1.00 0.00 O ATOM 0 H TYR A 35 -1.062 -7.589 -4.003 1.00 0.00 H new ATOM 0 HA TYR A 35 0.395 -5.500 -2.525 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.087 -7.114 -2.139 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.152 -6.790 -0.692 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.139 -4.085 -1.062 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -3.934 -5.684 -2.158 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.124 -1.839 -0.927 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.919 -3.440 -2.029 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.168 -0.648 -2.019 1.00 0.00 H new ATOM 495 N CYS A 36 1.743 -8.091 -2.732 1.00 0.00 N ATOM 496 CA CYS A 36 2.718 -9.068 -2.259 1.00 0.00 C ATOM 497 C CYS A 36 2.029 -10.173 -1.466 1.00 0.00 C ATOM 498 O CYS A 36 2.594 -10.721 -0.519 1.00 0.00 O ATOM 499 CB CYS A 36 3.778 -8.385 -1.394 1.00 0.00 C ATOM 500 SG CYS A 36 5.193 -7.727 -2.335 1.00 0.00 S ATOM 0 H CYS A 36 1.765 -7.926 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 36 3.204 -9.514 -3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.311 -7.569 -0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.146 -9.099 -0.657 1.00 0.00 H new ATOM 505 N GLU A 37 0.800 -10.489 -1.860 1.00 0.00 N ATOM 506 CA GLU A 37 0.020 -11.521 -1.189 1.00 0.00 C ATOM 507 C GLU A 37 0.017 -12.816 -1.995 1.00 0.00 C ATOM 508 O GLU A 37 -0.944 -13.586 -1.948 1.00 0.00 O ATOM 509 CB GLU A 37 -1.413 -11.031 -0.967 1.00 0.00 C ATOM 510 CG GLU A 37 -2.231 -10.920 -2.246 1.00 0.00 C ATOM 511 CD GLU A 37 -3.567 -11.630 -2.147 1.00 0.00 C ATOM 512 OE1 GLU A 37 -4.279 -11.422 -1.143 1.00 0.00 O ATOM 513 OE2 GLU A 37 -3.903 -12.396 -3.076 1.00 0.00 O ATOM 0 H GLU A 37 0.322 -10.043 -2.643 1.00 0.00 H new ATOM 0 HA GLU A 37 0.481 -11.726 -0.223 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.918 -11.712 -0.282 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.382 -10.056 -0.481 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.399 -9.868 -2.475 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.661 -11.340 -3.075 1.00 0.00 H new ATOM 520 N ILE A 38 1.096 -13.052 -2.735 1.00 0.00 N ATOM 521 CA ILE A 38 1.216 -14.254 -3.550 1.00 0.00 C ATOM 522 C ILE A 38 2.587 -14.899 -3.382 1.00 0.00 C ATOM 523 O ILE A 38 3.237 -14.737 -2.348 1.00 0.00 O ATOM 524 CB ILE A 38 0.986 -13.948 -5.042 1.00 0.00 C ATOM 525 CG1 ILE A 38 -0.271 -13.094 -5.224 1.00 0.00 C ATOM 526 CG2 ILE A 38 0.874 -15.241 -5.838 1.00 0.00 C ATOM 527 CD1 ILE A 38 -1.533 -13.763 -4.726 1.00 0.00 C ATOM 0 H ILE A 38 1.900 -12.426 -2.786 1.00 0.00 H new ATOM 0 HA ILE A 38 0.447 -14.945 -3.206 1.00 0.00 H new ATOM 0 HB ILE A 38 1.841 -13.386 -5.417 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.138 -12.149 -4.697 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.389 -12.856 -6.281 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.712 -15.008 -6.890 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.795 -15.815 -5.731 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.035 -15.828 -5.463 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -2.384 -13.101 -4.887 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.690 -14.694 -5.270 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.436 -13.977 -3.662 1.00 0.00 H new