USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 238 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 LYS NZ :NH3+ 179:sc= 0.827 (180deg=-0.302) USER MOD Set 1.2: A 22 ASN : amide:sc= 0.615 K(o=1.4,f=-5!) USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0.00727 USER MOD Set 2.2: A 12 GLN : amide:sc= 0.39 K(o=0.079,f=-3!) USER MOD Set 2.3: A 31 LYS NZ :NH3+ 136:sc= -0.319 (180deg=-2.5!) USER MOD Single : A 6 SER OG : rot -73:sc= 0.534 USER MOD Single : A 10 SER OG : rot 180:sc= -0.391 USER MOD Single : A 11 ASN : amide:sc= -0.716 K(o=-0.72,f=-1.7) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.71 K(o=-0.71,f=-0.047) USER MOD Single : A 23 THR OG1 : rot -80:sc= 0.956 USER MOD Single : A 24 ASN : amide:sc= -0.985 K(o=-0.99,f=-1.6) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc=-0.00201 (180deg=-0.0847) USER MOD Single : A 29 MET CE :methyl -104:sc=-0.00108 (180deg=-1.49) USER MOD Single : A 30 ASN : amide:sc= -0.258 K(o=-0.26,f=0.89) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -2.458 3.953 -9.656 1.00 1.00 N ATOM 67 CA GLU A 5 -3.895 3.613 -9.898 1.00 1.00 C ATOM 68 C GLU A 5 -4.667 4.899 -9.575 1.00 1.00 C ATOM 69 O GLU A 5 -4.216 5.677 -8.756 1.00 1.00 O ATOM 70 CB GLU A 5 -4.255 2.466 -8.946 1.00 1.00 C ATOM 71 CG GLU A 5 -5.490 1.663 -9.425 1.00 1.00 C ATOM 72 CD GLU A 5 -6.768 2.510 -9.341 1.00 1.00 C ATOM 73 OE1 GLU A 5 -7.049 2.932 -8.233 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.390 2.688 -10.375 1.00 1.00 O ATOM 0 HA GLU A 5 -4.122 3.288 -10.913 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -3.402 1.794 -8.853 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.451 2.870 -7.953 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.336 1.332 -10.452 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.604 0.767 -8.815 1.00 1.00 H new ATOM 81 N SER A 6 -5.799 5.077 -10.210 1.00 1.00 N ATOM 82 CA SER A 6 -6.631 6.279 -10.000 1.00 1.00 C ATOM 83 C SER A 6 -7.867 6.129 -9.116 1.00 1.00 C ATOM 84 O SER A 6 -8.458 5.079 -8.977 1.00 1.00 O ATOM 85 CB SER A 6 -7.059 6.772 -11.362 1.00 1.00 C ATOM 86 OG SER A 6 -5.859 7.012 -12.089 1.00 1.00 O ATOM 0 H SER A 6 -6.183 4.413 -10.883 1.00 1.00 H new ATOM 0 HA SER A 6 -6.001 6.976 -9.447 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.680 6.032 -11.867 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.653 7.682 -11.278 1.00 1.00 H new ATOM 0 HG SER A 6 -5.428 7.824 -11.750 1.00 1.00 H new ATOM 92 N CYS A 7 -8.196 7.260 -8.557 1.00 1.00 N ATOM 93 CA CYS A 7 -9.364 7.403 -7.638 1.00 1.00 C ATOM 94 C CYS A 7 -10.073 8.719 -7.905 1.00 1.00 C ATOM 95 O CYS A 7 -9.600 9.581 -8.620 1.00 1.00 O ATOM 96 CB CYS A 7 -8.843 7.358 -6.218 1.00 1.00 C ATOM 97 SG CYS A 7 -7.545 8.568 -5.882 1.00 1.00 S ATOM 0 H CYS A 7 -7.681 8.128 -8.706 1.00 1.00 H new ATOM 0 HA CYS A 7 -10.081 6.598 -7.798 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.672 7.527 -5.531 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.458 6.359 -6.013 1.00 1.00 H new ATOM 102 N THR A 8 -11.209 8.788 -7.283 1.00 1.00 N ATOM 103 CA THR A 8 -12.107 9.967 -7.361 1.00 1.00 C ATOM 104 C THR A 8 -12.193 10.486 -5.925 1.00 1.00 C ATOM 105 O THR A 8 -12.197 11.679 -5.691 1.00 1.00 O ATOM 106 CB THR A 8 -13.474 9.525 -7.865 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.216 8.896 -9.113 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.366 10.729 -8.217 1.00 1.00 C ATOM 0 H THR A 8 -11.569 8.037 -6.694 1.00 1.00 H new ATOM 0 HA THR A 8 -11.747 10.737 -8.043 1.00 1.00 H new ATOM 0 HB THR A 8 -13.962 8.911 -7.108 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.059 8.581 -9.501 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.333 10.374 -8.573 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.510 11.347 -7.330 1.00 1.00 H new ATOM 0 HG23 THR A 8 -13.887 11.321 -8.997 1.00 1.00 H new ATOM 116 N ALA A 9 -12.258 9.541 -5.017 1.00 1.00 N ATOM 117 CA ALA A 9 -12.348 9.873 -3.558 1.00 1.00 C ATOM 118 C ALA A 9 -11.391 9.016 -2.717 1.00 1.00 C ATOM 119 O ALA A 9 -10.816 8.061 -3.201 1.00 1.00 O ATOM 120 CB ALA A 9 -13.794 9.641 -3.101 1.00 1.00 C ATOM 0 H ALA A 9 -12.252 8.543 -5.227 1.00 1.00 H new ATOM 0 HA ALA A 9 -12.058 10.914 -3.415 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.883 9.877 -2.041 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.464 10.283 -3.673 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.064 8.598 -3.265 1.00 1.00 H new ATOM 126 N SER A 10 -11.267 9.398 -1.469 1.00 1.00 N ATOM 127 CA SER A 10 -10.389 8.685 -0.499 1.00 1.00 C ATOM 128 C SER A 10 -11.195 7.445 -0.092 1.00 1.00 C ATOM 129 O SER A 10 -10.703 6.333 -0.020 1.00 1.00 O ATOM 130 CB SER A 10 -10.129 9.590 0.713 1.00 1.00 C ATOM 131 OG SER A 10 -9.367 8.779 1.598 1.00 1.00 O ATOM 0 H SER A 10 -11.756 10.201 -1.074 1.00 1.00 H new ATOM 0 HA SER A 10 -9.417 8.418 -0.914 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.583 10.490 0.428 1.00 1.00 H new ATOM 0 HB3 SER A 10 -11.061 9.915 1.174 1.00 1.00 H new ATOM 0 HG SER A 10 -9.155 9.289 2.408 1.00 1.00 H new ATOM 137 N ASN A 11 -12.444 7.732 0.165 1.00 1.00 N ATOM 138 CA ASN A 11 -13.429 6.698 0.572 1.00 1.00 C ATOM 139 C ASN A 11 -13.407 5.551 -0.442 1.00 1.00 C ATOM 140 O ASN A 11 -13.622 4.398 -0.116 1.00 1.00 O ATOM 141 CB ASN A 11 -14.805 7.356 0.640 1.00 1.00 C ATOM 142 CG ASN A 11 -15.862 6.377 1.173 1.00 1.00 C ATOM 143 OD1 ASN A 11 -16.170 5.370 0.567 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.445 6.641 2.311 1.00 1.00 N ATOM 0 H ASN A 11 -12.830 8.674 0.106 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.184 6.283 1.550 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.760 8.234 1.285 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -15.094 7.704 -0.352 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.151 6.005 2.682 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.195 7.483 2.829 1.00 1.00 H new ATOM 151 N GLN A 12 -13.133 5.949 -1.654 1.00 1.00 N ATOM 152 CA GLN A 12 -13.059 5.017 -2.799 1.00 1.00 C ATOM 153 C GLN A 12 -11.636 4.456 -2.847 1.00 1.00 C ATOM 154 O GLN A 12 -11.446 3.290 -3.130 1.00 1.00 O ATOM 155 CB GLN A 12 -13.380 5.804 -4.069 1.00 1.00 C ATOM 156 CG GLN A 12 -13.488 4.880 -5.294 1.00 1.00 C ATOM 157 CD GLN A 12 -13.712 5.748 -6.539 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.833 6.461 -6.982 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.874 5.722 -7.133 1.00 1.00 N ATOM 0 H GLN A 12 -12.951 6.922 -1.899 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.767 4.194 -2.706 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.317 6.344 -3.936 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.604 6.550 -4.242 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.579 4.288 -5.403 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.313 4.178 -5.168 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.619 5.127 -6.770 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -15.037 6.296 -7.960 1.00 1.00 H new ATOM 168 N CYS A 13 -10.682 5.311 -2.561 1.00 1.00 N ATOM 169 CA CYS A 13 -9.240 4.887 -2.574 1.00 1.00 C ATOM 170 C CYS A 13 -9.058 3.692 -1.639 1.00 1.00 C ATOM 171 O CYS A 13 -8.156 2.901 -1.826 1.00 1.00 O ATOM 172 CB CYS A 13 -8.349 6.066 -2.123 1.00 1.00 C ATOM 173 SG CYS A 13 -6.573 5.815 -1.870 1.00 1.00 S ATOM 0 H CYS A 13 -10.839 6.289 -2.318 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.948 4.596 -3.583 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.462 6.859 -2.862 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.760 6.443 -1.186 1.00 1.00 H new ATOM 178 N TRP A 14 -9.926 3.603 -0.658 1.00 1.00 N ATOM 179 CA TRP A 14 -9.858 2.476 0.317 1.00 1.00 C ATOM 180 C TRP A 14 -10.132 1.163 -0.430 1.00 1.00 C ATOM 181 O TRP A 14 -9.376 0.217 -0.331 1.00 1.00 O ATOM 182 CB TRP A 14 -10.922 2.622 1.405 1.00 1.00 C ATOM 183 CG TRP A 14 -10.822 3.948 2.158 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.697 4.686 2.338 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.851 4.556 2.773 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.119 5.705 3.061 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.405 5.724 3.380 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.191 4.182 2.865 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.301 6.524 4.085 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -14.086 4.981 3.570 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.641 6.152 4.182 1.00 1.00 C ATOM 0 H TRP A 14 -10.681 4.268 -0.493 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.870 2.481 0.777 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.911 2.540 0.953 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.826 1.799 2.113 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.699 4.487 1.977 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.484 6.445 3.361 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.534 3.274 2.390 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.958 7.433 4.557 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -15.125 4.694 3.643 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.335 6.771 4.731 1.00 1.00 H new ATOM 202 N SER A 15 -11.227 1.168 -1.153 1.00 1.00 N ATOM 203 CA SER A 15 -11.661 -0.011 -1.952 1.00 1.00 C ATOM 204 C SER A 15 -10.513 -0.436 -2.866 1.00 1.00 C ATOM 205 O SER A 15 -10.185 -1.601 -2.985 1.00 1.00 O ATOM 206 CB SER A 15 -12.896 0.368 -2.790 1.00 1.00 C ATOM 207 OG SER A 15 -13.233 -0.828 -3.479 1.00 1.00 O ATOM 0 H SER A 15 -11.854 1.970 -1.221 1.00 1.00 H new ATOM 0 HA SER A 15 -11.923 -0.838 -1.292 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.717 0.708 -2.158 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.672 1.178 -3.485 1.00 1.00 H new ATOM 0 HG SER A 15 -14.020 -0.671 -4.041 1.00 1.00 H new ATOM 213 N ILE A 16 -9.951 0.570 -3.480 1.00 1.00 N ATOM 214 CA ILE A 16 -8.810 0.379 -4.417 1.00 1.00 C ATOM 215 C ILE A 16 -7.652 -0.256 -3.647 1.00 1.00 C ATOM 216 O ILE A 16 -7.022 -1.167 -4.141 1.00 1.00 O ATOM 217 CB ILE A 16 -8.460 1.776 -5.000 1.00 1.00 C ATOM 218 CG1 ILE A 16 -9.285 2.059 -6.294 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.956 1.945 -5.306 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.801 1.968 -6.059 1.00 1.00 C ATOM 0 H ILE A 16 -10.244 1.540 -3.367 1.00 1.00 H new ATOM 0 HA ILE A 16 -9.046 -0.290 -5.245 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.721 2.498 -4.226 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -9.038 3.053 -6.668 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.997 1.347 -7.067 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.777 2.941 -5.710 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -6.381 1.817 -4.389 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.647 1.196 -6.035 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -11.327 2.174 -6.991 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -11.056 0.967 -5.712 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -11.097 2.699 -5.307 1.00 1.00 H new ATOM 232 N CYS A 17 -7.419 0.237 -2.460 1.00 1.00 N ATOM 233 CA CYS A 17 -6.312 -0.298 -1.607 1.00 1.00 C ATOM 234 C CYS A 17 -6.586 -1.731 -1.158 1.00 1.00 C ATOM 235 O CYS A 17 -5.670 -2.496 -0.934 1.00 1.00 O ATOM 236 CB CYS A 17 -6.140 0.602 -0.381 1.00 1.00 C ATOM 237 SG CYS A 17 -5.581 2.286 -0.720 1.00 1.00 S ATOM 0 H CYS A 17 -7.954 0.996 -2.038 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.398 -0.306 -2.202 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -7.093 0.654 0.146 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.427 0.131 0.296 1.00 1.00 H new ATOM 242 N LYS A 18 -7.847 -2.046 -1.044 1.00 1.00 N ATOM 243 CA LYS A 18 -8.270 -3.404 -0.617 1.00 1.00 C ATOM 244 C LYS A 18 -8.008 -4.401 -1.754 1.00 1.00 C ATOM 245 O LYS A 18 -7.766 -5.566 -1.504 1.00 1.00 O ATOM 246 CB LYS A 18 -9.758 -3.315 -0.252 1.00 1.00 C ATOM 247 CG LYS A 18 -10.300 -4.645 0.325 1.00 1.00 C ATOM 248 CD LYS A 18 -9.563 -5.018 1.638 1.00 1.00 C ATOM 249 CE LYS A 18 -10.196 -6.283 2.245 1.00 1.00 C ATOM 250 NZ LYS A 18 -10.073 -7.433 1.304 1.00 1.00 N ATOM 0 H LYS A 18 -8.616 -1.403 -1.234 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.708 -3.757 0.248 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.904 -2.518 0.477 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.332 -3.045 -1.138 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -11.369 -4.554 0.516 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -10.174 -5.442 -0.407 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.505 -5.189 1.437 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.623 -4.193 2.348 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -9.707 -6.524 3.189 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.247 -6.099 2.468 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.490 -8.282 1.737 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.574 -7.213 0.420 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -9.069 -7.607 1.098 1.00 1.00 H new ATOM 264 N ARG A 19 -8.067 -3.914 -2.971 1.00 1.00 N ATOM 265 CA ARG A 19 -7.829 -4.775 -4.158 1.00 1.00 C ATOM 266 C ARG A 19 -6.421 -4.536 -4.742 1.00 1.00 C ATOM 267 O ARG A 19 -6.079 -5.026 -5.801 1.00 1.00 O ATOM 268 CB ARG A 19 -8.919 -4.451 -5.168 1.00 1.00 C ATOM 269 CG ARG A 19 -8.827 -3.007 -5.688 1.00 1.00 C ATOM 270 CD ARG A 19 -10.070 -2.655 -6.514 1.00 1.00 C ATOM 271 NE ARG A 19 -11.239 -2.644 -5.583 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.288 -3.382 -5.825 1.00 1.00 C ATOM 273 NH1 ARG A 19 -13.110 -3.022 -6.771 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.479 -4.456 -5.110 1.00 1.00 N ATOM 0 H ARG A 19 -8.274 -2.939 -3.188 1.00 1.00 H new ATOM 0 HA ARG A 19 -7.869 -5.830 -3.887 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.849 -5.142 -6.008 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.895 -4.607 -4.708 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.733 -2.317 -4.849 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.932 -2.890 -6.299 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.951 -1.682 -6.991 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.221 -3.384 -7.310 1.00 1.00 H new ATOM 0 HE ARG A 19 -11.217 -2.054 -4.751 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.929 -2.175 -7.309 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.934 -3.588 -6.973 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.815 -4.706 -4.377 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.293 -5.046 -5.283 1.00 1.00 H new ATOM 288 N LEU A 20 -5.664 -3.775 -3.996 1.00 1.00 N ATOM 289 CA LEU A 20 -4.252 -3.409 -4.356 1.00 1.00 C ATOM 290 C LEU A 20 -3.298 -4.051 -3.345 1.00 1.00 C ATOM 291 O LEU A 20 -2.581 -4.985 -3.646 1.00 1.00 O ATOM 292 CB LEU A 20 -4.066 -1.860 -4.308 1.00 1.00 C ATOM 293 CG LEU A 20 -3.836 -1.218 -5.693 1.00 1.00 C ATOM 294 CD1 LEU A 20 -4.969 -1.534 -6.636 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.736 0.306 -5.513 1.00 1.00 C ATOM 0 H LEU A 20 -5.978 -3.373 -3.113 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.038 -3.766 -5.364 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.948 -1.411 -3.852 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.219 -1.625 -3.663 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.917 -1.620 -6.120 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -4.778 -1.068 -7.603 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.047 -2.614 -6.762 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.902 -1.149 -6.225 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.573 0.777 -6.482 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.662 0.682 -5.078 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.902 0.540 -4.851 1.00 1.00 H new ATOM 307 N HIS A 21 -3.349 -3.491 -2.166 1.00 1.00 N ATOM 308 CA HIS A 21 -2.514 -3.935 -1.021 1.00 1.00 C ATOM 309 C HIS A 21 -3.400 -4.236 0.200 1.00 1.00 C ATOM 310 O HIS A 21 -3.135 -3.785 1.295 1.00 1.00 O ATOM 311 CB HIS A 21 -1.501 -2.798 -0.771 1.00 1.00 C ATOM 312 CG HIS A 21 -0.570 -2.709 -1.992 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.489 -3.430 -2.153 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.616 -1.920 -3.138 1.00 1.00 C ATOM 315 CE1 HIS A 21 1.058 -3.135 -3.277 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.404 -2.201 -3.922 1.00 1.00 N ATOM 0 H HIS A 21 -3.965 -2.709 -1.945 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.981 -4.864 -1.225 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.021 -1.852 -0.619 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -0.925 -2.994 0.133 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.377 -1.185 -3.353 1.00 1.00 H new ATOM 0 HE1 HIS A 21 1.962 -3.602 -3.639 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.633 -1.786 -4.825 1.00 1.00 H new ATOM 324 N ASN A 22 -4.426 -5.006 -0.069 1.00 1.00 N ATOM 325 CA ASN A 22 -5.459 -5.467 0.916 1.00 1.00 C ATOM 326 C ASN A 22 -5.636 -4.604 2.186 1.00 1.00 C ATOM 327 O ASN A 22 -5.631 -5.084 3.304 1.00 1.00 O ATOM 328 CB ASN A 22 -5.089 -6.926 1.279 1.00 1.00 C ATOM 329 CG ASN A 22 -6.210 -7.583 2.098 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.324 -7.732 1.638 1.00 1.00 O ATOM 331 ND2 ASN A 22 -5.957 -7.985 3.313 1.00 1.00 N ATOM 0 H ASN A 22 -4.600 -5.360 -1.010 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.434 -5.375 0.437 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -4.913 -7.499 0.369 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.160 -6.940 1.849 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -6.692 -8.421 3.869 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.024 -7.863 3.706 1.00 1.00 H new ATOM 338 N THR A 23 -5.785 -3.327 1.943 1.00 1.00 N ATOM 339 CA THR A 23 -5.979 -2.330 3.036 1.00 1.00 C ATOM 340 C THR A 23 -7.158 -1.395 2.743 1.00 1.00 C ATOM 341 O THR A 23 -7.671 -1.340 1.642 1.00 1.00 O ATOM 342 CB THR A 23 -4.679 -1.506 3.216 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.161 -1.263 1.914 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.630 -2.315 4.006 1.00 1.00 C ATOM 0 H THR A 23 -5.780 -2.924 1.006 1.00 1.00 H new ATOM 0 HA THR A 23 -6.207 -2.869 3.956 1.00 1.00 H new ATOM 0 HB THR A 23 -4.893 -0.584 3.757 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.688 -2.060 1.596 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.724 -1.720 4.122 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.029 -2.565 4.989 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.395 -3.232 3.465 1.00 1.00 H new ATOM 352 N ASN A 24 -7.535 -0.688 3.774 1.00 1.00 N ATOM 353 CA ASN A 24 -8.656 0.286 3.739 1.00 1.00 C ATOM 354 C ASN A 24 -8.145 1.640 4.265 1.00 1.00 C ATOM 355 O ASN A 24 -8.920 2.514 4.610 1.00 1.00 O ATOM 356 CB ASN A 24 -9.755 -0.254 4.640 1.00 1.00 C ATOM 357 CG ASN A 24 -11.112 0.370 4.297 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.732 0.031 3.307 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.607 1.287 5.082 1.00 1.00 N ATOM 0 H ASN A 24 -7.083 -0.754 4.686 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.040 0.425 2.728 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.814 -1.337 4.536 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.509 -0.046 5.681 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.507 1.714 4.863 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.094 1.577 5.914 1.00 1.00 H new ATOM 366 N ARG A 25 -6.844 1.751 4.295 1.00 1.00 N ATOM 367 CA ARG A 25 -6.167 2.986 4.789 1.00 1.00 C ATOM 368 C ARG A 25 -5.454 3.748 3.667 1.00 1.00 C ATOM 369 O ARG A 25 -4.246 3.880 3.652 1.00 1.00 O ATOM 370 CB ARG A 25 -5.144 2.574 5.900 1.00 1.00 C ATOM 371 CG ARG A 25 -5.773 1.731 7.057 1.00 1.00 C ATOM 372 CD ARG A 25 -6.139 0.303 6.577 1.00 1.00 C ATOM 373 NE ARG A 25 -6.419 -0.564 7.751 1.00 1.00 N ATOM 374 CZ ARG A 25 -5.575 -1.512 8.061 1.00 1.00 C ATOM 375 NH1 ARG A 25 -5.664 -2.660 7.449 1.00 1.00 N ATOM 376 NH2 ARG A 25 -4.671 -1.278 8.971 1.00 1.00 N ATOM 0 H ARG A 25 -6.205 1.017 3.989 1.00 1.00 H new ATOM 0 HA ARG A 25 -6.923 3.660 5.191 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.337 2.001 5.443 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.697 3.475 6.321 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.071 1.669 7.888 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -6.666 2.232 7.431 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -7.011 0.341 5.924 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.320 -0.115 5.991 1.00 1.00 H new ATOM 0 HE ARG A 25 -7.261 -0.421 8.309 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -6.384 -2.806 6.741 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -5.014 -3.412 7.678 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -4.631 -0.367 9.428 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -4.004 -2.006 9.226 1.00 1.00 H new ATOM 390 N GLY A 26 -6.248 4.231 2.748 1.00 1.00 N ATOM 391 CA GLY A 26 -5.716 4.998 1.598 1.00 1.00 C ATOM 392 C GLY A 26 -6.384 6.357 1.444 1.00 1.00 C ATOM 393 O GLY A 26 -7.499 6.580 1.872 1.00 1.00 O ATOM 0 H GLY A 26 -7.262 4.121 2.752 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.642 5.137 1.724 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.858 4.421 0.684 1.00 1.00 H new ATOM 397 N LYS A 27 -5.638 7.220 0.813 1.00 1.00 N ATOM 398 CA LYS A 27 -6.087 8.620 0.544 1.00 1.00 C ATOM 399 C LYS A 27 -5.971 8.891 -0.955 1.00 1.00 C ATOM 400 O LYS A 27 -5.091 8.363 -1.610 1.00 1.00 O ATOM 401 CB LYS A 27 -5.197 9.637 1.308 1.00 1.00 C ATOM 402 CG LYS A 27 -5.583 9.806 2.810 1.00 1.00 C ATOM 403 CD LYS A 27 -5.414 8.530 3.679 1.00 1.00 C ATOM 404 CE LYS A 27 -3.989 7.951 3.583 1.00 1.00 C ATOM 405 NZ LYS A 27 -2.986 8.957 4.037 1.00 1.00 N ATOM 0 H LYS A 27 -4.705 7.008 0.460 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.118 8.733 0.880 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.157 9.316 1.243 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.263 10.606 0.814 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.974 10.602 3.239 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -6.621 10.132 2.868 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.640 8.767 4.719 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -6.134 7.776 3.360 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.913 7.052 4.194 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -3.778 7.656 2.555 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.049 8.511 4.096 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.953 9.745 3.359 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.256 9.318 4.974 1.00 1.00 H new ATOM 419 N CYS A 28 -6.865 9.712 -1.443 1.00 1.00 N ATOM 420 CA CYS A 28 -6.873 10.071 -2.883 1.00 1.00 C ATOM 421 C CYS A 28 -6.399 11.505 -3.126 1.00 1.00 C ATOM 422 O CYS A 28 -6.646 12.390 -2.328 1.00 1.00 O ATOM 423 CB CYS A 28 -8.275 9.914 -3.365 1.00 1.00 C ATOM 424 SG CYS A 28 -8.536 10.159 -5.135 1.00 1.00 S ATOM 0 H CYS A 28 -7.600 10.153 -0.891 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.184 9.420 -3.421 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.619 8.913 -3.102 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.905 10.620 -2.824 1.00 1.00 H new ATOM 429 N MET A 29 -5.726 11.673 -4.236 1.00 1.00 N ATOM 430 CA MET A 29 -5.193 13.015 -4.627 1.00 1.00 C ATOM 431 C MET A 29 -4.784 12.928 -6.095 1.00 1.00 C ATOM 432 O MET A 29 -4.421 11.858 -6.528 1.00 1.00 O ATOM 433 CB MET A 29 -3.968 13.369 -3.737 1.00 1.00 C ATOM 434 CG MET A 29 -2.849 12.309 -3.855 1.00 1.00 C ATOM 435 SD MET A 29 -1.379 12.557 -2.825 1.00 1.00 S ATOM 436 CE MET A 29 -0.462 13.687 -3.903 1.00 1.00 C ATOM 0 H MET A 29 -5.520 10.925 -4.899 1.00 1.00 H new ATOM 0 HA MET A 29 -5.943 13.794 -4.490 1.00 1.00 H new ATOM 0 HB2 MET A 29 -3.577 14.344 -4.027 1.00 1.00 H new ATOM 0 HB3 MET A 29 -4.285 13.449 -2.697 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.275 11.336 -3.611 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.531 12.265 -4.897 1.00 1.00 H new ATOM 0 HE1 MET A 29 0.347 13.146 -4.394 1.00 1.00 H new ATOM 0 HE2 MET A 29 -1.134 14.097 -4.657 1.00 1.00 H new ATOM 0 HE3 MET A 29 -0.046 14.500 -3.308 1.00 1.00 H new ATOM 446 N ASN A 30 -4.844 14.034 -6.798 1.00 1.00 N ATOM 447 CA ASN A 30 -4.475 14.122 -8.256 1.00 1.00 C ATOM 448 C ASN A 30 -4.767 12.791 -8.979 1.00 1.00 C ATOM 449 O ASN A 30 -3.911 12.139 -9.546 1.00 1.00 O ATOM 450 CB ASN A 30 -2.970 14.500 -8.325 1.00 1.00 C ATOM 451 CG ASN A 30 -2.567 14.913 -9.751 1.00 1.00 C ATOM 452 OD1 ASN A 30 -2.606 14.138 -10.686 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.170 16.138 -9.959 1.00 1.00 N ATOM 0 H ASN A 30 -5.148 14.924 -6.403 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.072 14.879 -8.764 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.765 15.318 -7.635 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.364 13.653 -8.004 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.898 16.434 -10.896 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -2.132 16.800 -9.184 1.00 1.00 H new ATOM 460 N LYS A 31 -6.030 12.465 -8.899 1.00 1.00 N ATOM 461 CA LYS A 31 -6.634 11.246 -9.481 1.00 1.00 C ATOM 462 C LYS A 31 -5.740 9.999 -9.415 1.00 1.00 C ATOM 463 O LYS A 31 -5.606 9.243 -10.357 1.00 1.00 O ATOM 464 CB LYS A 31 -7.008 11.570 -10.923 1.00 1.00 C ATOM 465 CG LYS A 31 -8.041 12.733 -11.021 1.00 1.00 C ATOM 466 CD LYS A 31 -9.414 12.370 -10.387 1.00 1.00 C ATOM 467 CE LYS A 31 -10.075 11.192 -11.137 1.00 1.00 C ATOM 468 NZ LYS A 31 -11.400 10.885 -10.527 1.00 1.00 N ATOM 0 H LYS A 31 -6.711 13.048 -8.413 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.507 10.983 -8.884 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -6.109 11.839 -11.477 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -7.421 10.680 -11.397 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -7.637 13.615 -10.524 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -8.187 12.997 -12.069 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -9.276 12.107 -9.338 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -10.072 13.238 -10.414 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -10.199 11.443 -12.190 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -9.431 10.313 -11.092 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -12.102 10.733 -11.279 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -11.324 10.026 -9.946 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -11.700 11.681 -9.929 1.00 1.00 H new ATOM 482 N LYS A 32 -5.152 9.857 -8.256 1.00 1.00 N ATOM 483 CA LYS A 32 -4.248 8.706 -7.963 1.00 1.00 C ATOM 484 C LYS A 32 -4.465 8.350 -6.491 1.00 1.00 C ATOM 485 O LYS A 32 -4.761 9.225 -5.697 1.00 1.00 O ATOM 486 CB LYS A 32 -2.745 9.075 -8.222 1.00 1.00 C ATOM 487 CG LYS A 32 -2.213 10.234 -7.360 1.00 1.00 C ATOM 488 CD LYS A 32 -0.695 10.362 -7.577 1.00 1.00 C ATOM 489 CE LYS A 32 -0.140 11.450 -6.648 1.00 1.00 C ATOM 490 NZ LYS A 32 1.332 11.571 -6.830 1.00 1.00 N ATOM 0 H LYS A 32 -5.264 10.509 -7.480 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.477 7.864 -8.617 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.131 8.193 -8.040 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.624 9.336 -9.273 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.712 11.165 -7.630 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -2.429 10.051 -6.307 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.205 9.410 -7.374 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.485 10.613 -8.617 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.621 12.404 -6.863 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -0.368 11.205 -5.611 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 1.700 12.310 -6.197 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 1.786 10.663 -6.603 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.540 11.825 -7.817 1.00 1.00 H new ATOM 504 N CYS A 33 -4.309 7.090 -6.162 1.00 1.00 N ATOM 505 CA CYS A 33 -4.504 6.649 -4.754 1.00 1.00 C ATOM 506 C CYS A 33 -3.202 6.176 -4.102 1.00 1.00 C ATOM 507 O CYS A 33 -2.347 5.598 -4.747 1.00 1.00 O ATOM 508 CB CYS A 33 -5.567 5.530 -4.777 1.00 1.00 C ATOM 509 SG CYS A 33 -5.902 4.547 -3.292 1.00 1.00 S ATOM 0 H CYS A 33 -4.054 6.349 -6.814 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.837 7.489 -4.145 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.509 5.988 -5.079 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.284 4.834 -5.566 1.00 1.00 H new ATOM 514 N ARG A 34 -3.116 6.454 -2.823 1.00 1.00 N ATOM 515 CA ARG A 34 -1.928 6.080 -2.001 1.00 1.00 C ATOM 516 C ARG A 34 -2.486 5.208 -0.872 1.00 1.00 C ATOM 517 O ARG A 34 -3.486 5.566 -0.283 1.00 1.00 O ATOM 518 CB ARG A 34 -1.288 7.376 -1.441 1.00 1.00 C ATOM 519 CG ARG A 34 0.186 7.205 -0.972 1.00 1.00 C ATOM 520 CD ARG A 34 0.375 6.020 -0.008 1.00 1.00 C ATOM 521 NE ARG A 34 1.764 6.069 0.535 1.00 1.00 N ATOM 522 CZ ARG A 34 1.957 6.205 1.819 1.00 1.00 C ATOM 523 NH1 ARG A 34 1.729 5.193 2.609 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.374 7.356 2.270 1.00 1.00 N ATOM 0 H ARG A 34 -3.845 6.940 -2.302 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.160 5.549 -2.563 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.326 8.149 -2.209 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -1.886 7.731 -0.602 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.825 7.063 -1.844 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.514 8.121 -0.482 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.351 6.072 0.803 1.00 1.00 H new ATOM 0 HD3 ARG A 34 0.205 5.077 -0.528 1.00 1.00 H new ATOM 0 HE ARG A 34 2.562 5.996 -0.096 1.00 1.00 H new ATOM 0 HH11 ARG A 34 1.403 4.307 2.222 1.00 1.00 H new ATOM 0 HH12 ARG A 34 1.876 5.287 3.614 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.542 8.127 1.623 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.532 7.485 3.269 1.00 1.00 H new ATOM 538 N CYS A 35 -1.839 4.101 -0.600 1.00 1.00 N ATOM 539 CA CYS A 35 -2.306 3.192 0.480 1.00 1.00 C ATOM 540 C CYS A 35 -1.232 3.023 1.562 1.00 1.00 C ATOM 541 O CYS A 35 -0.053 3.165 1.305 1.00 1.00 O ATOM 542 CB CYS A 35 -2.640 1.874 -0.183 1.00 1.00 C ATOM 543 SG CYS A 35 -3.784 1.970 -1.581 1.00 1.00 S ATOM 0 H CYS A 35 -0.999 3.790 -1.088 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.181 3.600 0.986 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.713 1.415 -0.526 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -3.066 1.208 0.567 1.00 1.00 H new