USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, 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 Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.22 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.103 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 41:sc= 0.0461 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.155 8.986 8.202 1.00 0.00 N ATOM 47 CA CYS A 4 8.297 7.862 7.759 1.00 0.00 C ATOM 48 C CYS A 4 7.524 7.249 8.976 1.00 0.00 C ATOM 49 O CYS A 4 7.803 7.549 10.145 1.00 0.00 O ATOM 50 CB CYS A 4 9.145 6.801 7.066 1.00 0.00 C ATOM 51 SG CYS A 4 10.365 5.871 8.011 1.00 0.00 S ATOM 0 HA CYS A 4 7.562 8.238 7.047 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.461 6.079 6.619 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.672 7.290 6.247 1.00 0.00 H new ATOM 56 N ILE A 5 6.539 6.362 8.669 1.00 0.00 N ATOM 57 CA ILE A 5 5.734 5.675 9.753 1.00 0.00 C ATOM 58 C ILE A 5 6.197 4.208 9.699 1.00 0.00 C ATOM 59 O ILE A 5 5.710 3.409 8.905 1.00 0.00 O ATOM 60 CB ILE A 5 4.165 5.788 9.562 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.790 7.270 9.429 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.389 5.117 10.752 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.332 7.538 9.167 1.00 0.00 C ATOM 0 H ILE A 5 6.278 6.103 7.718 1.00 0.00 H new ATOM 0 HA ILE A 5 5.909 6.150 10.718 1.00 0.00 H new ATOM 0 HB ILE A 5 3.877 5.253 8.657 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.080 7.786 10.345 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.375 7.706 8.619 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.316 5.214 10.587 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.654 4.061 10.810 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.658 5.610 11.686 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.168 8.613 9.089 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.035 7.057 8.235 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.736 7.138 9.987 1.00 0.00 H new ATOM 75 N ALA A 6 7.142 3.797 10.548 1.00 0.00 N ATOM 76 CA ALA A 6 7.693 2.405 10.455 1.00 0.00 C ATOM 77 C ALA A 6 6.747 1.294 11.074 1.00 0.00 C ATOM 78 O ALA A 6 7.187 0.185 11.395 1.00 0.00 O ATOM 79 CB ALA A 6 9.043 2.435 11.195 1.00 0.00 C ATOM 0 H ALA A 6 7.543 4.371 11.290 1.00 0.00 H new ATOM 0 HA ALA A 6 7.791 2.128 9.405 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.498 1.445 11.163 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.706 3.154 10.714 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.883 2.727 12.233 1.00 0.00 H new ATOM 85 N GLU A 7 5.453 1.627 11.228 1.00 0.00 N ATOM 86 CA GLU A 7 4.444 0.843 11.976 1.00 0.00 C ATOM 87 C GLU A 7 3.295 0.281 11.121 1.00 0.00 C ATOM 88 O GLU A 7 2.964 0.743 10.032 1.00 0.00 O ATOM 89 CB GLU A 7 3.903 1.795 13.086 1.00 0.00 C ATOM 90 CG GLU A 7 4.856 2.072 14.269 1.00 0.00 C ATOM 91 CD GLU A 7 4.233 3.027 15.292 1.00 0.00 C ATOM 92 OE1 GLU A 7 4.410 4.245 15.276 1.00 0.00 O ATOM 93 OE2 GLU A 7 3.455 2.370 16.211 1.00 0.00 O ATOM 0 H GLU A 7 5.064 2.478 10.822 1.00 0.00 H new ATOM 0 HA GLU A 7 4.920 -0.051 12.379 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.644 2.748 12.624 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.980 1.371 13.481 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.111 1.132 14.758 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.786 2.498 13.894 1.00 0.00 H new ATOM 101 N ASP A 8 2.698 -0.753 11.741 1.00 0.00 N ATOM 102 CA ASP A 8 1.420 -1.366 11.338 1.00 0.00 C ATOM 103 C ASP A 8 0.504 -0.889 12.496 1.00 0.00 C ATOM 104 O ASP A 8 0.728 -1.094 13.696 1.00 0.00 O ATOM 105 CB ASP A 8 1.416 -2.904 11.257 1.00 0.00 C ATOM 106 CG ASP A 8 2.522 -3.500 10.369 1.00 0.00 C ATOM 107 OD1 ASP A 8 3.357 -4.303 10.783 1.00 0.00 O ATOM 108 OD2 ASP A 8 2.467 -3.036 9.077 1.00 0.00 O ATOM 0 H ASP A 8 3.105 -1.199 12.563 1.00 0.00 H new ATOM 0 HA ASP A 8 1.133 -1.078 10.327 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.519 -3.308 12.264 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.448 -3.233 10.879 1.00 0.00 H new ATOM 114 N TYR A 9 -0.531 -0.209 12.040 1.00 0.00 N ATOM 115 CA TYR A 9 -1.497 0.611 12.852 1.00 0.00 C ATOM 116 C TYR A 9 -0.770 1.804 13.611 1.00 0.00 C ATOM 117 O TYR A 9 -1.164 2.190 14.715 1.00 0.00 O ATOM 118 CB TYR A 9 -2.287 -0.343 13.817 1.00 0.00 C ATOM 119 CG TYR A 9 -3.110 -1.424 13.070 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.251 -1.067 12.339 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.608 -2.727 12.957 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.853 -1.985 11.482 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.212 -3.644 12.101 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.330 -3.271 11.358 1.00 0.00 C ATOM 125 OH TYR A 9 -4.899 -4.161 10.484 1.00 0.00 O ATOM 0 H TYR A 9 -0.759 -0.193 11.046 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.214 1.094 12.188 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.583 -0.832 14.490 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.958 0.252 14.436 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.666 -0.075 12.441 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.747 -3.022 13.538 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.726 -1.700 10.913 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.814 -4.644 12.013 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.412 -5.011 10.520 1.00 0.00 H new ATOM 135 N GLY A 10 0.238 2.435 12.953 1.00 0.00 N ATOM 136 CA GLY A 10 0.857 3.716 13.372 1.00 0.00 C ATOM 137 C GLY A 10 0.065 4.872 12.789 1.00 0.00 C ATOM 138 O GLY A 10 -0.503 4.805 11.697 1.00 0.00 O ATOM 0 H GLY A 10 0.650 2.058 12.099 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.876 3.785 14.460 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.892 3.761 13.032 1.00 0.00 H new ATOM 142 N LYS A 11 0.052 5.944 13.562 1.00 0.00 N ATOM 143 CA LYS A 11 -0.854 7.091 13.272 1.00 0.00 C ATOM 144 C LYS A 11 -0.258 7.890 12.075 1.00 0.00 C ATOM 145 O LYS A 11 0.894 8.335 12.047 1.00 0.00 O ATOM 146 CB LYS A 11 -1.014 8.064 14.458 1.00 0.00 C ATOM 147 CG LYS A 11 -1.447 7.479 15.825 1.00 0.00 C ATOM 148 CD LYS A 11 -2.840 6.804 15.813 1.00 0.00 C ATOM 149 CE LYS A 11 -3.298 6.226 17.166 1.00 0.00 C ATOM 150 NZ LYS A 11 -3.644 7.264 18.156 1.00 0.00 N ATOM 0 H LYS A 11 0.640 6.064 14.387 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.838 6.676 13.055 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.062 8.576 14.600 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.744 8.821 14.172 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.704 6.749 16.147 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.449 8.279 16.566 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.577 7.534 15.479 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.831 6.000 15.077 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.164 5.584 17.005 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.506 5.596 17.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.944 6.811 19.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.813 7.863 18.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.420 7.851 17.787 1.00 0.00 H new ATOM 163 N CYS A 12 -1.147 8.000 11.101 1.00 0.00 N ATOM 164 CA CYS A 12 -0.865 8.501 9.738 1.00 0.00 C ATOM 165 C CYS A 12 -1.967 9.491 9.296 1.00 0.00 C ATOM 166 O CYS A 12 -2.869 9.877 10.051 1.00 0.00 O ATOM 167 CB CYS A 12 -0.782 7.281 8.778 1.00 0.00 C ATOM 168 SG CYS A 12 -2.283 6.369 8.527 1.00 0.00 S ATOM 0 H CYS A 12 -2.124 7.737 11.228 1.00 0.00 H new ATOM 0 HA CYS A 12 0.083 9.039 9.718 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.430 7.633 7.808 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.026 6.596 9.162 1.00 0.00 H new ATOM 173 N THR A 13 -1.841 9.928 8.035 1.00 0.00 N ATOM 174 CA THR A 13 -2.818 10.870 7.423 1.00 0.00 C ATOM 175 C THR A 13 -2.999 10.506 5.920 1.00 0.00 C ATOM 176 O THR A 13 -2.086 10.057 5.215 1.00 0.00 O ATOM 177 CB THR A 13 -2.328 12.373 7.549 1.00 0.00 C ATOM 178 OG1 THR A 13 -0.979 12.487 8.013 1.00 0.00 O ATOM 179 CG2 THR A 13 -3.139 13.186 8.550 1.00 0.00 C ATOM 0 H THR A 13 -1.081 9.652 7.414 1.00 0.00 H new ATOM 0 HA THR A 13 -3.766 10.779 7.953 1.00 0.00 H new ATOM 0 HB THR A 13 -2.442 12.750 6.533 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.731 13.434 8.069 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.753 14.205 8.589 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.184 13.205 8.241 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.061 12.730 9.537 1.00 0.00 H new ATOM 187 N TRP A 14 -4.229 10.791 5.452 1.00 0.00 N ATOM 188 CA TRP A 14 -4.588 10.765 4.003 1.00 0.00 C ATOM 189 C TRP A 14 -4.304 12.219 3.529 1.00 0.00 C ATOM 190 O TRP A 14 -5.065 13.160 3.782 1.00 0.00 O ATOM 191 CB TRP A 14 -6.062 10.321 3.796 1.00 0.00 C ATOM 192 CG TRP A 14 -6.352 8.807 3.931 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.629 7.836 4.674 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.394 8.101 3.346 1.00 0.00 C ATOM 195 NE1 TRP A 14 -6.189 6.555 4.559 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.281 6.739 3.731 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.454 8.518 2.500 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.224 5.789 3.272 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.371 7.563 2.059 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.257 6.220 2.439 1.00 0.00 C ATOM 0 H TRP A 14 -5.008 11.047 6.059 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.016 10.040 3.424 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.683 10.853 4.517 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.379 10.642 2.804 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.749 8.058 5.260 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.865 5.688 4.987 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.549 9.552 2.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.146 4.751 3.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.183 7.865 1.414 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.982 5.504 2.081 1.00 0.00 H new ATOM 211 N GLY A 15 -3.125 12.360 2.903 1.00 0.00 N ATOM 212 CA GLY A 15 -2.487 13.672 2.627 1.00 0.00 C ATOM 213 C GLY A 15 -1.594 13.901 3.879 1.00 0.00 C ATOM 214 O GLY A 15 -1.933 14.700 4.756 1.00 0.00 O ATOM 0 H GLY A 15 -2.578 11.566 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.898 13.649 1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.227 14.463 2.510 1.00 0.00 H new ATOM 218 N GLY A 16 -0.495 13.131 3.950 1.00 0.00 N ATOM 219 CA GLY A 16 0.316 12.989 5.172 1.00 0.00 C ATOM 220 C GLY A 16 1.586 12.153 4.962 1.00 0.00 C ATOM 221 O GLY A 16 2.111 12.010 3.852 1.00 0.00 O ATOM 0 H GLY A 16 -0.143 12.589 3.161 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.596 13.979 5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.290 12.527 5.951 1.00 0.00 H new ATOM 225 N THR A 17 2.034 11.560 6.081 1.00 0.00 N ATOM 226 CA THR A 17 3.083 10.496 6.047 1.00 0.00 C ATOM 227 C THR A 17 2.289 9.149 5.921 1.00 0.00 C ATOM 228 O THR A 17 1.230 8.929 6.535 1.00 0.00 O ATOM 229 CB THR A 17 4.005 10.434 7.329 1.00 0.00 C ATOM 230 OG1 THR A 17 4.269 11.747 7.815 1.00 0.00 O ATOM 231 CG2 THR A 17 5.374 9.784 7.024 1.00 0.00 C ATOM 0 H THR A 17 1.698 11.788 7.017 1.00 0.00 H new ATOM 0 HA THR A 17 3.766 10.699 5.223 1.00 0.00 H new ATOM 0 HB THR A 17 3.467 9.838 8.066 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.840 11.693 8.610 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.976 9.761 7.932 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.222 8.766 6.664 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.891 10.365 6.260 1.00 0.00 H new ATOM 239 N LYS A 18 2.880 8.268 5.106 1.00 0.00 N ATOM 240 CA LYS A 18 2.483 6.838 4.994 1.00 0.00 C ATOM 241 C LYS A 18 3.662 6.020 5.581 1.00 0.00 C ATOM 242 O LYS A 18 4.695 6.511 6.068 1.00 0.00 O ATOM 243 CB LYS A 18 2.175 6.430 3.521 1.00 0.00 C ATOM 244 CG LYS A 18 1.193 7.290 2.692 1.00 0.00 C ATOM 245 CD LYS A 18 -0.271 7.175 3.168 1.00 0.00 C ATOM 246 CE LYS A 18 -1.251 7.971 2.291 1.00 0.00 C ATOM 247 NZ LYS A 18 -2.646 7.712 2.686 1.00 0.00 N ATOM 0 H LYS A 18 3.657 8.519 4.494 1.00 0.00 H new ATOM 0 HA LYS A 18 1.559 6.647 5.540 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.122 6.402 2.983 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.787 5.411 3.536 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.503 8.334 2.742 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.252 6.990 1.646 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.565 6.125 3.171 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.342 7.529 4.196 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.037 9.036 2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.110 7.700 1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.287 8.261 2.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.854 6.698 2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.784 7.993 3.678 1.00 0.00 H new ATOM 260 N CYS A 19 3.457 4.704 5.564 1.00 0.00 N ATOM 261 CA CYS A 19 4.383 3.799 6.287 1.00 0.00 C ATOM 262 C CYS A 19 5.644 3.535 5.415 1.00 0.00 C ATOM 263 O CYS A 19 5.679 3.469 4.183 1.00 0.00 O ATOM 264 CB CYS A 19 3.626 2.539 6.746 1.00 0.00 C ATOM 265 SG CYS A 19 2.932 3.003 8.341 1.00 0.00 S ATOM 0 H CYS A 19 2.689 4.241 5.079 1.00 0.00 H new ATOM 0 HA CYS A 19 4.756 4.260 7.202 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.846 2.262 6.037 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.294 1.683 6.836 1.00 0.00 H new ATOM 270 N CYS A 20 6.698 3.517 6.249 1.00 0.00 N ATOM 271 CA CYS A 20 8.126 3.623 5.905 1.00 0.00 C ATOM 272 C CYS A 20 8.626 2.695 4.759 1.00 0.00 C ATOM 273 O CYS A 20 9.238 3.202 3.815 1.00 0.00 O ATOM 274 CB CYS A 20 8.940 3.304 7.182 1.00 0.00 C ATOM 275 SG CYS A 20 10.553 4.101 7.064 1.00 0.00 S ATOM 0 H CYS A 20 6.564 3.421 7.256 1.00 0.00 H new ATOM 0 HA CYS A 20 8.268 4.637 5.531 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.409 3.658 8.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.060 2.226 7.293 1.00 0.00 H new ATOM 280 N ARG A 21 8.390 1.373 4.854 1.00 0.00 N ATOM 281 CA ARG A 21 8.858 0.373 3.839 1.00 0.00 C ATOM 282 C ARG A 21 7.815 0.073 2.710 1.00 0.00 C ATOM 283 O ARG A 21 7.690 -1.041 2.191 1.00 0.00 O ATOM 284 CB ARG A 21 9.242 -0.892 4.669 1.00 0.00 C ATOM 285 CG ARG A 21 10.199 -1.871 3.950 1.00 0.00 C ATOM 286 CD ARG A 21 10.568 -3.087 4.823 1.00 0.00 C ATOM 287 NE ARG A 21 11.504 -4.012 4.104 1.00 0.00 N ATOM 288 CZ ARG A 21 12.778 -4.085 4.087 1.00 0.00 C ATOM 289 NH1 ARG A 21 13.562 -3.260 4.775 1.00 0.00 N ATOM 290 NH2 ARG A 21 13.346 -5.022 3.350 1.00 0.00 N ATOM 0 H ARG A 21 7.873 0.956 5.628 1.00 0.00 H new ATOM 0 HA ARG A 21 9.706 0.761 3.274 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.706 -0.571 5.601 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.330 -1.426 4.934 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.732 -2.218 3.028 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.109 -1.342 3.667 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.031 -2.745 5.749 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.662 -3.626 5.100 1.00 0.00 H new ATOM 0 HE ARG A 21 11.038 -4.709 3.523 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.149 -2.526 5.351 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.576 -3.361 4.727 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.768 -5.667 2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.363 -5.101 3.320 1.00 0.00 H new ATOM 303 N GLY A 22 7.100 1.128 2.324 1.00 0.00 N ATOM 304 CA GLY A 22 6.085 1.111 1.246 1.00 0.00 C ATOM 305 C GLY A 22 4.778 0.387 1.591 1.00 0.00 C ATOM 306 O GLY A 22 4.409 -0.608 0.962 1.00 0.00 O ATOM 0 H GLY A 22 7.205 2.046 2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.851 2.140 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.521 0.639 0.365 1.00 0.00 H new ATOM 310 N ARG A 23 4.121 0.929 2.614 1.00 0.00 N ATOM 311 CA ARG A 23 2.925 0.313 3.236 1.00 0.00 C ATOM 312 C ARG A 23 1.762 1.367 3.247 1.00 0.00 C ATOM 313 O ARG A 23 1.989 2.507 3.685 1.00 0.00 O ATOM 314 CB ARG A 23 3.270 -0.146 4.679 1.00 0.00 C ATOM 315 CG ARG A 23 3.971 -1.502 4.871 1.00 0.00 C ATOM 316 CD ARG A 23 3.127 -2.718 4.443 1.00 0.00 C ATOM 317 NE ARG A 23 3.796 -4.001 4.830 1.00 0.00 N ATOM 318 CZ ARG A 23 3.793 -5.150 4.276 1.00 0.00 C ATOM 319 NH1 ARG A 23 3.144 -5.411 3.146 1.00 0.00 N ATOM 320 NH2 ARG A 23 4.467 -6.128 4.852 1.00 0.00 N ATOM 0 H ARG A 23 4.395 1.812 3.045 1.00 0.00 H new ATOM 0 HA ARG A 23 2.607 -0.560 2.666 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.902 0.620 5.128 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.342 -0.169 5.250 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.901 -1.501 4.302 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.241 -1.613 5.921 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.142 -2.663 4.907 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.972 -2.696 3.364 1.00 0.00 H new ATOM 0 HE ARG A 23 4.350 -3.946 5.685 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.615 -4.674 2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.175 -6.348 2.745 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.974 -5.956 5.720 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.480 -7.056 4.429 1.00 0.00 H new ATOM 333 N PRO A 24 0.507 1.037 2.805 1.00 0.00 N ATOM 334 CA PRO A 24 -0.619 2.007 2.755 1.00 0.00 C ATOM 335 C PRO A 24 -1.268 2.293 4.147 1.00 0.00 C ATOM 336 O PRO A 24 -0.848 1.761 5.181 1.00 0.00 O ATOM 337 CB PRO A 24 -1.570 1.325 1.744 1.00 0.00 C ATOM 338 CG PRO A 24 -1.351 -0.175 1.934 1.00 0.00 C ATOM 339 CD PRO A 24 0.140 -0.285 2.249 1.00 0.00 C ATOM 0 HA PRO A 24 -0.318 3.011 2.456 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.608 1.598 1.934 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.342 1.630 0.722 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.962 -0.569 2.746 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.613 -0.735 1.036 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.335 -1.083 2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.718 -0.512 1.353 1.00 0.00 H new ATOM 347 N CYS A 25 -2.295 3.160 4.143 1.00 0.00 N ATOM 348 CA CYS A 25 -3.067 3.510 5.362 1.00 0.00 C ATOM 349 C CYS A 25 -4.591 3.380 5.064 1.00 0.00 C ATOM 350 O CYS A 25 -5.085 3.638 3.961 1.00 0.00 O ATOM 351 CB CYS A 25 -2.714 4.956 5.812 1.00 0.00 C ATOM 352 SG CYS A 25 -1.750 4.885 7.307 1.00 0.00 S ATOM 0 H CYS A 25 -2.617 3.639 3.302 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.808 2.827 6.171 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.155 5.467 5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.625 5.530 5.980 1.00 0.00 H new ATOM 357 N ARG A 26 -5.319 2.982 6.120 1.00 0.00 N ATOM 358 CA ARG A 26 -6.804 2.990 6.174 1.00 0.00 C ATOM 359 C ARG A 26 -7.119 3.655 7.536 1.00 0.00 C ATOM 360 O ARG A 26 -6.544 3.302 8.579 1.00 0.00 O ATOM 361 CB ARG A 26 -7.422 1.568 6.086 1.00 0.00 C ATOM 362 CG ARG A 26 -7.211 0.797 4.761 1.00 0.00 C ATOM 363 CD ARG A 26 -7.897 1.416 3.525 1.00 0.00 C ATOM 364 NE ARG A 26 -7.712 0.587 2.306 1.00 0.00 N ATOM 365 CZ ARG A 26 -6.683 0.695 1.440 1.00 0.00 C ATOM 366 NH1 ARG A 26 -5.686 1.567 1.570 1.00 0.00 N ATOM 367 NH2 ARG A 26 -6.662 -0.117 0.399 1.00 0.00 N ATOM 0 H ARG A 26 -4.891 2.638 6.980 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.234 3.521 5.324 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.011 0.968 6.898 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.494 1.652 6.263 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.141 0.727 4.566 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.579 -0.221 4.889 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.962 1.534 3.724 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.493 2.413 3.349 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.420 -0.120 2.108 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.669 2.208 2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.939 1.594 0.876 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.409 -0.799 0.269 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.899 -0.062 -0.275 1.00 0.00 H new ATOM 380 N CYS A 27 -8.019 4.657 7.537 1.00 0.00 N ATOM 381 CA CYS A 27 -8.175 5.510 8.738 1.00 0.00 C ATOM 382 C CYS A 27 -8.949 4.805 9.901 1.00 0.00 C ATOM 383 O CYS A 27 -9.585 3.755 9.750 1.00 0.00 O ATOM 384 CB CYS A 27 -8.928 6.799 8.339 1.00 0.00 C ATOM 385 SG CYS A 27 -8.085 7.657 7.004 1.00 0.00 S ATOM 0 H CYS A 27 -8.629 4.893 6.754 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.174 5.729 9.110 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.943 6.550 8.031 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.010 7.458 9.204 1.00 0.00 H new ATOM 390 N SER A 28 -8.837 5.433 11.087 1.00 0.00 N ATOM 391 CA SER A 28 -9.355 4.905 12.376 1.00 0.00 C ATOM 392 C SER A 28 -10.919 4.931 12.464 1.00 0.00 C ATOM 393 O SER A 28 -11.658 5.088 11.486 1.00 0.00 O ATOM 394 CB SER A 28 -8.638 5.778 13.455 1.00 0.00 C ATOM 395 OG SER A 28 -8.612 5.110 14.710 1.00 0.00 O ATOM 0 H SER A 28 -8.377 6.338 11.184 1.00 0.00 H new ATOM 0 HA SER A 28 -9.138 3.846 12.513 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.620 5.997 13.134 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.153 6.733 13.557 1.00 0.00 H new ATOM 0 HG SER A 28 -8.157 5.673 15.371 1.00 0.00 H new ATOM 401 N MET A 29 -11.386 4.729 13.698 1.00 0.00 N ATOM 402 CA MET A 29 -12.829 4.678 14.081 1.00 0.00 C ATOM 403 C MET A 29 -13.598 6.023 13.871 1.00 0.00 C ATOM 404 O MET A 29 -14.782 5.991 13.526 1.00 0.00 O ATOM 405 CB MET A 29 -12.893 4.291 15.587 1.00 0.00 C ATOM 406 CG MET A 29 -12.692 2.797 15.904 1.00 0.00 C ATOM 407 SD MET A 29 -10.981 2.297 15.604 1.00 0.00 S ATOM 408 CE MET A 29 -11.077 0.533 15.963 1.00 0.00 C ATOM 0 H MET A 29 -10.764 4.590 14.495 1.00 0.00 H new ATOM 0 HA MET A 29 -13.316 3.951 13.431 1.00 0.00 H new ATOM 0 HB2 MET A 29 -12.134 4.862 16.122 1.00 0.00 H new ATOM 0 HB3 MET A 29 -13.861 4.600 15.981 1.00 0.00 H new ATOM 0 HG2 MET A 29 -12.954 2.604 16.944 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.363 2.197 15.289 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.096 0.079 15.823 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.400 0.389 16.994 1.00 0.00 H new ATOM 0 HE3 MET A 29 -11.794 0.063 15.289 1.00 0.00 H new ATOM 418 N ILE A 30 -12.936 7.176 14.084 1.00 0.00 N ATOM 419 CA ILE A 30 -13.533 8.527 13.880 1.00 0.00 C ATOM 420 C ILE A 30 -13.620 8.810 12.336 1.00 0.00 C ATOM 421 O ILE A 30 -14.719 9.053 11.828 1.00 0.00 O ATOM 422 CB ILE A 30 -12.663 9.615 14.640 1.00 0.00 C ATOM 423 CG1 ILE A 30 -12.571 9.365 16.186 1.00 0.00 C ATOM 424 CG2 ILE A 30 -13.294 11.023 14.448 1.00 0.00 C ATOM 425 CD1 ILE A 30 -11.384 8.499 16.645 1.00 0.00 C ATOM 0 H ILE A 30 -11.968 7.206 14.404 1.00 0.00 H new ATOM 0 HA ILE A 30 -14.541 8.573 14.293 1.00 0.00 H new ATOM 0 HB ILE A 30 -11.663 9.547 14.212 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -12.511 10.330 16.690 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -13.495 8.890 16.516 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -12.692 11.766 14.972 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -13.326 11.266 13.386 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -14.307 11.026 14.851 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -11.413 8.387 17.729 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -11.448 7.517 16.177 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -10.450 8.979 16.354 1.00 0.00 H new ATOM 437 N GLY A 31 -12.477 8.788 11.632 1.00 0.00 N ATOM 438 CA GLY A 31 -12.377 9.250 10.226 1.00 0.00 C ATOM 439 C GLY A 31 -11.097 10.073 9.986 1.00 0.00 C ATOM 440 O GLY A 31 -10.303 9.743 9.101 1.00 0.00 O ATOM 0 H GLY A 31 -11.594 8.451 12.015 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.386 8.388 9.558 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.250 9.854 9.979 1.00 0.00 H new ATOM 444 N THR A 32 -10.913 11.138 10.787 1.00 0.00 N ATOM 445 CA THR A 32 -9.632 11.901 10.839 1.00 0.00 C ATOM 446 C THR A 32 -8.692 11.223 11.888 1.00 0.00 C ATOM 447 O THR A 32 -9.129 10.526 12.812 1.00 0.00 O ATOM 448 CB THR A 32 -9.856 13.391 11.247 1.00 0.00 C ATOM 449 OG1 THR A 32 -10.584 13.481 12.473 1.00 0.00 O ATOM 450 CG2 THR A 32 -10.651 14.182 10.190 1.00 0.00 C ATOM 0 H THR A 32 -11.633 11.499 11.413 1.00 0.00 H new ATOM 0 HA THR A 32 -9.188 11.891 9.844 1.00 0.00 H new ATOM 0 HB THR A 32 -8.859 13.819 11.348 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.711 14.423 12.710 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.778 15.211 10.525 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.109 14.172 9.244 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.630 13.723 10.052 1.00 0.00 H new ATOM 458 N ASN A 33 -7.374 11.448 11.694 1.00 0.00 N ATOM 459 CA ASN A 33 -6.253 10.753 12.406 1.00 0.00 C ATOM 460 C ASN A 33 -6.276 9.259 11.962 1.00 0.00 C ATOM 461 O ASN A 33 -6.687 8.357 12.699 1.00 0.00 O ATOM 462 CB ASN A 33 -6.349 10.879 13.965 1.00 0.00 C ATOM 463 CG ASN A 33 -6.097 12.296 14.515 1.00 0.00 C ATOM 464 OD1 ASN A 33 -4.964 12.774 14.553 1.00 0.00 O ATOM 465 ND2 ASN A 33 -7.138 12.990 14.952 1.00 0.00 N ATOM 0 H ASN A 33 -7.040 12.137 11.020 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.309 11.228 12.137 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.340 10.552 14.282 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.629 10.196 14.416 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.004 13.930 15.324 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.073 12.584 14.916 1.00 0.00 H new ATOM 472 N CYS A 34 -5.815 9.033 10.716 1.00 0.00 N ATOM 473 CA CYS A 34 -5.795 7.680 10.090 1.00 0.00 C ATOM 474 C CYS A 34 -4.743 6.741 10.766 1.00 0.00 C ATOM 475 O CYS A 34 -3.942 7.194 11.592 1.00 0.00 O ATOM 476 CB CYS A 34 -5.478 7.863 8.587 1.00 0.00 C ATOM 477 SG CYS A 34 -6.752 8.886 7.829 1.00 0.00 S ATOM 0 H CYS A 34 -5.448 9.770 10.114 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.766 7.202 10.224 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.500 8.329 8.464 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.433 6.893 8.092 1.00 0.00 H new ATOM 482 N GLU A 35 -4.756 5.425 10.444 1.00 0.00 N ATOM 483 CA GLU A 35 -3.651 4.512 10.913 1.00 0.00 C ATOM 484 C GLU A 35 -3.155 3.583 9.751 1.00 0.00 C ATOM 485 O GLU A 35 -3.740 3.493 8.670 1.00 0.00 O ATOM 486 CB GLU A 35 -4.090 3.600 12.104 1.00 0.00 C ATOM 487 CG GLU A 35 -5.090 4.130 13.155 1.00 0.00 C ATOM 488 CD GLU A 35 -5.304 3.153 14.313 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.278 2.405 14.396 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.290 3.212 15.235 1.00 0.00 O ATOM 0 H GLU A 35 -5.480 4.973 9.886 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.848 5.169 11.247 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.519 2.693 11.677 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.186 3.305 12.637 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.728 5.080 13.549 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.047 4.329 12.672 1.00 0.00 H new ATOM 498 N CYS A 36 -2.028 2.892 10.021 1.00 0.00 N ATOM 499 CA CYS A 36 -1.249 2.114 9.007 1.00 0.00 C ATOM 500 C CYS A 36 -1.790 0.655 8.941 1.00 0.00 C ATOM 501 O CYS A 36 -2.508 0.170 9.824 1.00 0.00 O ATOM 502 CB CYS A 36 0.280 2.168 9.388 1.00 0.00 C ATOM 503 SG CYS A 36 1.012 3.453 8.384 1.00 0.00 S ATOM 0 H CYS A 36 -1.621 2.851 10.955 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.365 2.548 8.014 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.407 2.385 10.449 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.760 1.208 9.199 1.00 0.00 H new ATOM 508 N THR A 37 -1.503 -0.021 7.815 1.00 0.00 N ATOM 509 CA THR A 37 -2.094 -1.357 7.510 1.00 0.00 C ATOM 510 C THR A 37 -0.971 -2.288 6.938 1.00 0.00 C ATOM 511 O THR A 37 -0.292 -1.882 5.986 1.00 0.00 O ATOM 512 CB THR A 37 -3.254 -1.260 6.464 1.00 0.00 C ATOM 513 OG1 THR A 37 -2.890 -0.435 5.358 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.528 -0.661 7.085 1.00 0.00 C ATOM 0 H THR A 37 -0.868 0.326 7.096 1.00 0.00 H new ATOM 0 HA THR A 37 -2.508 -1.761 8.434 1.00 0.00 H new ATOM 0 HB THR A 37 -3.444 -2.280 6.130 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.963 -0.623 5.101 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.312 -0.609 6.329 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.861 -1.290 7.910 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.315 0.342 7.456 1.00 0.00 H new