USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (19 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 NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 20 DSG H2 : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD NoAdj-H: A 20 DSG H : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 151:sc= 0.327 (180deg=0.0808) USER MOD Single : A 2 GLN : amide:sc= -0.225 X(o=-0.23,f=-0.61) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0.887 (180deg=0.311) USER MOD Single : A 15 TYR OH : rot 79:sc= 1.29 USER MOD Single : A 16 LYS NZ :NH3+ -118:sc= 0.1 (180deg=-0.0542) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.000 8.130 3.805 1.00 0.00 N ATOM 2 CA CYS A 1 -4.972 7.484 3.021 1.00 0.00 C ATOM 3 C CYS A 1 -5.510 6.150 2.519 1.00 0.00 C ATOM 4 O CYS A 1 -6.341 5.536 3.186 1.00 0.00 O ATOM 5 CB CYS A 1 -3.724 7.294 3.887 1.00 0.00 C ATOM 6 SG CYS A 1 -3.047 8.863 4.574 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.558 8.735 4.526 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.596 8.712 3.183 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.587 7.408 4.271 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.697 8.095 2.161 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.964 6.622 4.711 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.952 6.806 3.292 1.00 0.00 H new ATOM 13 N GLN A 2 -5.107 5.720 1.320 1.00 0.00 N ATOM 14 CA GLN A 2 -5.587 4.442 0.797 1.00 0.00 C ATOM 15 C GLN A 2 -5.065 3.291 1.625 1.00 0.00 C ATOM 16 O GLN A 2 -3.895 3.269 2.024 1.00 0.00 O ATOM 17 CB GLN A 2 -5.266 4.201 -0.698 1.00 0.00 C ATOM 18 CG GLN A 2 -5.973 5.126 -1.690 1.00 0.00 C ATOM 19 CD GLN A 2 -5.422 6.527 -1.695 1.00 0.00 C ATOM 20 OE1 GLN A 2 -5.869 7.389 -0.944 1.00 0.00 O ATOM 21 NE2 GLN A 2 -4.462 6.766 -2.544 1.00 0.00 N ATOM 0 H GLN A 2 -4.466 6.224 0.708 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.673 4.495 0.871 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.190 4.302 -0.840 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.524 3.171 -0.944 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.887 4.706 -2.692 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -7.035 5.162 -1.449 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.120 6.020 -3.150 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.053 7.699 -2.602 1.00 0.00 H new ATOM 30 N THR A 3 -5.937 2.386 1.922 1.00 0.00 N ATOM 31 CA THR A 3 -5.605 1.226 2.666 1.00 0.00 C ATOM 32 C THR A 3 -5.636 0.026 1.715 1.00 0.00 C ATOM 33 O THR A 3 -6.685 -0.354 1.203 1.00 0.00 O ATOM 34 CB THR A 3 -6.596 1.047 3.827 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.725 2.314 4.518 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.094 -0.003 4.807 1.00 0.00 C ATOM 0 H THR A 3 -6.918 2.437 1.647 1.00 0.00 H new ATOM 0 HA THR A 3 -4.609 1.317 3.099 1.00 0.00 H new ATOM 0 HB THR A 3 -7.557 0.721 3.430 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.356 2.218 5.262 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.811 -0.113 5.621 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.980 -0.957 4.292 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.131 0.308 5.212 1.00 0.00 H new ATOM 44 N TRP A 4 -4.491 -0.512 1.457 1.00 0.00 N ATOM 45 CA TRP A 4 -4.322 -1.575 0.503 1.00 0.00 C ATOM 46 C TRP A 4 -4.415 -2.922 1.178 1.00 0.00 C ATOM 47 O TRP A 4 -3.592 -3.264 2.027 1.00 0.00 O ATOM 48 CB TRP A 4 -2.970 -1.432 -0.184 1.00 0.00 C ATOM 49 CG TRP A 4 -2.797 -0.133 -0.894 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.279 1.018 -0.381 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.141 0.151 -2.247 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.287 2.001 -1.337 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.805 1.494 -2.490 1.00 0.00 C ATOM 54 CE3 TRP A 4 -3.698 -0.602 -3.282 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.008 2.099 -3.719 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -3.896 0.002 -4.504 1.00 0.00 C ATOM 57 CH2 TRP A 4 -3.550 1.340 -4.711 1.00 0.00 C ATOM 0 H TRP A 4 -3.623 -0.224 1.909 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.118 -1.508 -0.238 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.181 -1.538 0.560 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.846 -2.246 -0.898 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.916 1.138 0.629 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.958 2.958 -1.206 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.968 -1.636 -3.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.746 3.134 -3.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.325 -0.567 -5.315 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.717 1.783 -5.682 1.00 0.00 H new ATOM 68 N ARG A 5 -5.404 -3.678 0.827 1.00 0.00 N ATOM 69 CA ARG A 5 -5.584 -4.984 1.398 1.00 0.00 C ATOM 70 C ARG A 5 -5.275 -6.062 0.389 1.00 0.00 C ATOM 71 O ARG A 5 -5.522 -5.890 -0.814 1.00 0.00 O ATOM 72 CB ARG A 5 -6.984 -5.155 1.980 1.00 0.00 C ATOM 73 CG ARG A 5 -7.247 -4.256 3.169 1.00 0.00 C ATOM 74 CD ARG A 5 -8.555 -4.584 3.836 1.00 0.00 C ATOM 75 NE ARG A 5 -8.745 -3.798 5.053 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.585 -4.107 6.040 1.00 0.00 C ATOM 77 NH1 ARG A 5 -10.344 -5.200 5.951 1.00 0.00 N ATOM 78 NH2 ARG A 5 -9.653 -3.332 7.121 1.00 0.00 N ATOM 0 H ARG A 5 -6.110 -3.414 0.140 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.877 -5.083 2.222 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.721 -4.947 1.205 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.122 -6.194 2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.435 -4.359 3.889 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.255 -3.216 2.844 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.376 -4.392 3.145 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.585 -5.646 4.079 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.192 -2.947 5.155 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.281 -5.799 5.128 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.987 -5.437 6.706 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.063 -2.503 7.192 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.296 -3.567 7.877 1.00 0.00 H new HETATM 92 N DAR A 6 -4.695 -7.143 0.873 1.00 0.00 N HETATM 93 CA DAR A 6 -4.337 -8.296 0.050 1.00 0.00 C HETATM 94 CB DAR A 6 -3.933 -9.502 0.910 1.00 0.00 C HETATM 95 CG DAR A 6 -2.818 -9.255 1.929 1.00 0.00 C HETATM 96 CD DAR A 6 -2.497 -10.545 2.659 1.00 0.00 C HETATM 97 NE DAR A 6 -1.583 -10.381 3.799 1.00 0.00 N HETATM 98 CZ DAR A 6 -0.617 -11.248 4.128 1.00 0.00 C HETATM 99 NH1 DAR A 6 -0.057 -11.183 5.323 1.00 0.00 N HETATM 100 NH2 DAR A 6 -0.190 -12.132 3.250 1.00 0.00 N HETATM 101 C DAR A 6 -3.275 -7.982 -0.984 1.00 0.00 C HETATM 102 O DAR A 6 -3.238 -8.596 -2.039 1.00 0.00 O HETATM 0 HH22 DAR A 6 0.546 -12.790 3.506 1.00 0.00 H new HETATM 0 HH21 DAR A 6 -0.595 -12.158 2.314 1.00 0.00 H new HETATM 0 HH12 DAR A 6 0.679 -11.841 5.578 1.00 0.00 H new HETATM 0 HH11 DAR A 6 -0.361 -10.474 5.991 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -1.928 -8.880 1.424 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -3.126 -8.490 2.641 1.00 0.00 H new HETATM 0 HE DAR A 6 -1.692 -9.549 4.379 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -3.427 -10.989 3.014 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -2.057 -11.249 1.953 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -4.815 -9.854 1.445 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -3.620 -10.308 0.246 1.00 0.00 H new HETATM 0 HA DAR A 6 -5.238 -8.560 -0.503 1.00 0.00 H new HETATM 0 H DAR A 6 -4.656 -7.210 1.890 1.00 0.00 H new ATOM 116 N VAL A 7 -2.423 -7.041 -0.689 1.00 0.00 N ATOM 117 CA VAL A 7 -1.401 -6.651 -1.631 1.00 0.00 C ATOM 118 C VAL A 7 -0.072 -7.286 -1.294 1.00 0.00 C ATOM 119 O VAL A 7 0.252 -7.484 -0.116 1.00 0.00 O ATOM 120 CB VAL A 7 -1.237 -5.107 -1.743 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.491 -4.479 -2.320 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.913 -4.489 -0.388 1.00 0.00 C ATOM 0 H VAL A 7 -2.412 -6.528 0.193 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.736 -7.015 -2.602 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.403 -4.907 -2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.358 -3.399 -2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.679 -4.887 -3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.339 -4.698 -1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.804 -3.410 -0.497 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.720 -4.703 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.018 -4.911 -0.009 1.00 0.00 H new ATOM 132 N SER A 8 0.664 -7.635 -2.320 1.00 0.00 N ATOM 133 CA SER A 8 1.984 -8.188 -2.186 1.00 0.00 C ATOM 134 C SER A 8 2.923 -7.116 -1.616 1.00 0.00 C ATOM 135 O SER A 8 2.712 -5.922 -1.867 1.00 0.00 O ATOM 136 CB SER A 8 2.468 -8.619 -3.565 1.00 0.00 C ATOM 137 OG SER A 8 1.543 -9.508 -4.171 1.00 0.00 O ATOM 0 H SER A 8 0.355 -7.540 -3.287 1.00 0.00 H new ATOM 0 HA SER A 8 1.972 -9.046 -1.514 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.604 -7.742 -4.198 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.441 -9.103 -3.479 1.00 0.00 H new ATOM 0 HG SER A 8 1.873 -9.770 -5.056 1.00 0.00 H new ATOM 143 N PRO A 9 3.967 -7.513 -0.855 1.00 0.00 N ATOM 144 CA PRO A 9 4.917 -6.569 -0.244 1.00 0.00 C ATOM 145 C PRO A 9 5.568 -5.643 -1.278 1.00 0.00 C ATOM 146 O PRO A 9 5.781 -4.457 -1.014 1.00 0.00 O ATOM 147 CB PRO A 9 5.973 -7.473 0.414 1.00 0.00 C ATOM 148 CG PRO A 9 5.758 -8.822 -0.181 1.00 0.00 C ATOM 149 CD PRO A 9 4.299 -8.905 -0.502 1.00 0.00 C ATOM 0 HA PRO A 9 4.420 -5.903 0.461 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.981 -7.111 0.214 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.852 -7.496 1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.363 -8.953 -1.078 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.049 -9.607 0.517 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.104 -9.590 -1.327 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.716 -9.257 0.349 1.00 0.00 H new ATOM 157 N GLU A 10 5.831 -6.181 -2.468 1.00 0.00 N ATOM 158 CA GLU A 10 6.440 -5.413 -3.539 1.00 0.00 C ATOM 159 C GLU A 10 5.490 -4.329 -4.029 1.00 0.00 C ATOM 160 O GLU A 10 5.864 -3.152 -4.080 1.00 0.00 O ATOM 161 CB GLU A 10 6.859 -6.316 -4.682 1.00 0.00 C ATOM 162 CG GLU A 10 7.811 -7.413 -4.258 1.00 0.00 C ATOM 163 CD GLU A 10 8.313 -8.215 -5.417 1.00 0.00 C ATOM 164 OE1 GLU A 10 7.638 -9.169 -5.832 1.00 0.00 O ATOM 165 OE2 GLU A 10 9.405 -7.910 -5.927 1.00 0.00 O ATOM 0 H GLU A 10 5.629 -7.151 -2.710 1.00 0.00 H new ATOM 0 HA GLU A 10 7.335 -4.932 -3.144 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.971 -6.766 -5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.332 -5.714 -5.458 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.657 -6.972 -3.732 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.307 -8.075 -3.553 1.00 0.00 H new ATOM 172 N GLU A 11 4.253 -4.722 -4.351 1.00 0.00 N ATOM 173 CA GLU A 11 3.227 -3.772 -4.768 1.00 0.00 C ATOM 174 C GLU A 11 2.961 -2.758 -3.668 1.00 0.00 C ATOM 175 O GLU A 11 2.817 -1.587 -3.934 1.00 0.00 O ATOM 176 CB GLU A 11 1.924 -4.477 -5.172 1.00 0.00 C ATOM 177 CG GLU A 11 1.985 -5.226 -6.497 1.00 0.00 C ATOM 178 CD GLU A 11 2.262 -4.311 -7.679 1.00 0.00 C ATOM 179 OE1 GLU A 11 1.353 -3.550 -8.122 1.00 0.00 O ATOM 180 OE2 GLU A 11 3.392 -4.324 -8.193 1.00 0.00 O ATOM 0 H GLU A 11 3.942 -5.693 -4.329 1.00 0.00 H new ATOM 0 HA GLU A 11 3.604 -3.250 -5.647 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.650 -5.180 -4.386 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.128 -3.734 -5.227 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.763 -5.988 -6.443 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.041 -5.746 -6.659 1.00 0.00 H new ATOM 187 N CYS A 12 2.933 -3.222 -2.432 1.00 0.00 N ATOM 188 CA CYS A 12 2.741 -2.340 -1.288 1.00 0.00 C ATOM 189 C CYS A 12 3.827 -1.265 -1.236 1.00 0.00 C ATOM 190 O CYS A 12 3.519 -0.077 -1.200 1.00 0.00 O ATOM 191 CB CYS A 12 2.715 -3.131 0.017 1.00 0.00 C ATOM 192 SG CYS A 12 2.588 -2.088 1.501 1.00 0.00 S ATOM 0 H CYS A 12 3.041 -4.207 -2.191 1.00 0.00 H new ATOM 0 HA CYS A 12 1.776 -1.848 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.872 -3.822 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.620 -3.734 0.084 1.00 0.00 H new ATOM 197 N ARG A 13 5.097 -1.694 -1.287 1.00 0.00 N ATOM 198 CA ARG A 13 6.252 -0.783 -1.284 1.00 0.00 C ATOM 199 C ARG A 13 6.120 0.232 -2.427 1.00 0.00 C ATOM 200 O ARG A 13 6.358 1.422 -2.252 1.00 0.00 O ATOM 201 CB ARG A 13 7.546 -1.603 -1.438 1.00 0.00 C ATOM 202 CG ARG A 13 8.824 -0.789 -1.578 1.00 0.00 C ATOM 203 CD ARG A 13 9.156 0.004 -0.327 1.00 0.00 C ATOM 204 NE ARG A 13 10.360 0.822 -0.524 1.00 0.00 N ATOM 205 CZ ARG A 13 11.268 1.125 0.420 1.00 0.00 C ATOM 206 NH1 ARG A 13 11.095 0.715 1.666 1.00 0.00 N ATOM 207 NH2 ARG A 13 12.338 1.845 0.116 1.00 0.00 N ATOM 0 H ARG A 13 5.352 -2.681 -1.331 1.00 0.00 H new ATOM 0 HA ARG A 13 6.286 -0.237 -0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.646 -2.258 -0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.447 -2.245 -2.313 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.652 -1.459 -1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.723 -0.105 -2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.315 0.646 -0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.308 -0.678 0.510 1.00 0.00 H new ATOM 0 HE ARG A 13 10.522 1.193 -1.460 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.271 0.167 1.913 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.786 0.947 2.380 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.477 2.173 -0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.023 2.071 0.838 1.00 0.00 H new ATOM 221 N LYS A 14 5.696 -0.273 -3.556 1.00 0.00 N ATOM 222 CA LYS A 14 5.448 0.486 -4.768 1.00 0.00 C ATOM 223 C LYS A 14 4.408 1.587 -4.528 1.00 0.00 C ATOM 224 O LYS A 14 4.686 2.766 -4.743 1.00 0.00 O ATOM 225 CB LYS A 14 4.971 -0.516 -5.809 1.00 0.00 C ATOM 226 CG LYS A 14 4.423 0.003 -7.116 1.00 0.00 C ATOM 227 CD LYS A 14 4.030 -1.201 -7.944 1.00 0.00 C ATOM 228 CE LYS A 14 3.303 -0.864 -9.213 1.00 0.00 C ATOM 229 NZ LYS A 14 2.935 -2.099 -9.938 1.00 0.00 N ATOM 0 H LYS A 14 5.504 -1.268 -3.667 1.00 0.00 H new ATOM 0 HA LYS A 14 6.350 0.996 -5.106 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.807 -1.176 -6.040 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.198 -1.130 -5.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.562 0.649 -6.943 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.171 0.601 -7.637 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.928 -1.766 -8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.400 -1.854 -7.340 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.406 -0.288 -8.984 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.932 -0.237 -9.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.635 -1.858 -10.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.756 -2.735 -9.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.154 -2.573 -9.442 1.00 0.00 H new ATOM 243 N TYR A 15 3.236 1.203 -4.030 1.00 0.00 N ATOM 244 CA TYR A 15 2.152 2.155 -3.793 1.00 0.00 C ATOM 245 C TYR A 15 2.548 3.166 -2.727 1.00 0.00 C ATOM 246 O TYR A 15 2.212 4.353 -2.823 1.00 0.00 O ATOM 247 CB TYR A 15 0.851 1.445 -3.378 1.00 0.00 C ATOM 248 CG TYR A 15 0.393 0.350 -4.325 1.00 0.00 C ATOM 249 CD1 TYR A 15 0.505 0.484 -5.703 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.151 -0.826 -3.829 1.00 0.00 C ATOM 251 CE1 TYR A 15 0.097 -0.520 -6.550 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.564 -1.831 -4.671 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.434 -1.677 -6.028 1.00 0.00 C ATOM 254 OH TYR A 15 -0.842 -2.683 -6.866 1.00 0.00 O ATOM 0 H TYR A 15 3.011 0.239 -3.782 1.00 0.00 H new ATOM 0 HA TYR A 15 1.970 2.676 -4.733 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.989 1.014 -2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.059 2.189 -3.295 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.919 1.392 -6.116 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.252 -0.954 -2.761 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.193 -0.401 -7.619 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.989 -2.738 -4.266 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.062 -3.192 -7.170 1.00 0.00 H new ATOM 264 N LYS A 16 3.283 2.703 -1.728 1.00 0.00 N ATOM 265 CA LYS A 16 3.750 3.567 -0.659 1.00 0.00 C ATOM 266 C LYS A 16 4.694 4.628 -1.183 1.00 0.00 C ATOM 267 O LYS A 16 4.525 5.794 -0.879 1.00 0.00 O ATOM 268 CB LYS A 16 4.388 2.772 0.484 1.00 0.00 C ATOM 269 CG LYS A 16 3.414 1.842 1.204 1.00 0.00 C ATOM 270 CD LYS A 16 4.091 1.040 2.303 1.00 0.00 C ATOM 271 CE LYS A 16 4.529 1.914 3.466 1.00 0.00 C ATOM 272 NZ LYS A 16 3.374 2.533 4.171 1.00 0.00 N ATOM 0 H LYS A 16 3.569 1.728 -1.637 1.00 0.00 H new ATOM 0 HA LYS A 16 2.874 4.071 -0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.214 2.182 0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.812 3.469 1.207 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.603 2.430 1.633 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.966 1.159 0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.406 0.273 2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.959 0.524 1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.104 1.315 4.172 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.191 2.698 3.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.437 3.568 4.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.487 2.208 3.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.390 2.256 5.173 1.00 0.00 H new ATOM 286 N GLU A 17 5.645 4.225 -2.011 1.00 0.00 N ATOM 287 CA GLU A 17 6.606 5.162 -2.586 1.00 0.00 C ATOM 288 C GLU A 17 5.950 6.079 -3.622 1.00 0.00 C ATOM 289 O GLU A 17 6.404 7.212 -3.844 1.00 0.00 O ATOM 290 CB GLU A 17 7.801 4.431 -3.205 1.00 0.00 C ATOM 291 CG GLU A 17 8.667 3.686 -2.201 1.00 0.00 C ATOM 292 CD GLU A 17 9.907 3.092 -2.830 1.00 0.00 C ATOM 293 OE1 GLU A 17 9.974 1.857 -3.023 1.00 0.00 O ATOM 294 OE2 GLU A 17 10.853 3.841 -3.130 1.00 0.00 O ATOM 0 H GLU A 17 5.775 3.256 -2.302 1.00 0.00 H new ATOM 0 HA GLU A 17 6.971 5.782 -1.767 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.434 3.722 -3.947 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.420 5.155 -3.735 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.960 4.368 -1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.081 2.890 -1.741 1.00 0.00 H new ATOM 301 N GLU A 18 4.907 5.582 -4.257 1.00 0.00 N ATOM 302 CA GLU A 18 4.176 6.332 -5.257 1.00 0.00 C ATOM 303 C GLU A 18 3.311 7.419 -4.619 1.00 0.00 C ATOM 304 O GLU A 18 3.413 8.598 -4.969 1.00 0.00 O ATOM 305 CB GLU A 18 3.304 5.386 -6.098 1.00 0.00 C ATOM 306 CG GLU A 18 2.511 6.072 -7.202 1.00 0.00 C ATOM 307 CD GLU A 18 1.776 5.096 -8.088 1.00 0.00 C ATOM 308 OE1 GLU A 18 0.527 5.084 -8.087 1.00 0.00 O ATOM 309 OE2 GLU A 18 2.436 4.326 -8.808 1.00 0.00 O ATOM 0 H GLU A 18 4.542 4.644 -4.093 1.00 0.00 H new ATOM 0 HA GLU A 18 4.903 6.821 -5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.943 4.625 -6.546 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.609 4.869 -5.437 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.794 6.760 -6.754 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.188 6.670 -7.812 1.00 0.00 H new ATOM 316 N TYR A 19 2.493 7.033 -3.675 1.00 0.00 N ATOM 317 CA TYR A 19 1.541 7.955 -3.086 1.00 0.00 C ATOM 318 C TYR A 19 2.075 8.712 -1.893 1.00 0.00 C ATOM 319 O TYR A 19 1.932 9.934 -1.814 1.00 0.00 O ATOM 320 CB TYR A 19 0.263 7.239 -2.685 1.00 0.00 C ATOM 321 CG TYR A 19 -0.563 6.734 -3.834 1.00 0.00 C ATOM 322 CD1 TYR A 19 -1.408 7.588 -4.511 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.526 5.405 -4.220 1.00 0.00 C ATOM 324 CE1 TYR A 19 -2.196 7.143 -5.534 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.307 4.947 -5.255 1.00 0.00 C ATOM 326 CZ TYR A 19 -2.145 5.822 -5.909 1.00 0.00 C ATOM 327 OH TYR A 19 -2.951 5.373 -6.924 1.00 0.00 O ATOM 0 H TYR A 19 2.462 6.088 -3.293 1.00 0.00 H new ATOM 0 HA TYR A 19 1.338 8.687 -3.868 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.521 6.396 -2.043 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.346 7.919 -2.089 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.447 8.629 -4.227 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.126 4.718 -3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.857 7.827 -6.046 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.263 3.910 -5.552 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.794 4.416 -7.068 1.00 0.00 H new HETATM 337 N DSG A 20 2.682 8.022 -0.978 1.00 0.00 N HETATM 338 CA DSG A 20 3.064 8.638 0.271 1.00 0.00 C HETATM 339 C DSG A 20 2.362 7.944 1.390 1.00 0.00 C HETATM 340 O DSG A 20 2.686 6.805 1.732 1.00 0.00 O HETATM 341 CB DSG A 20 4.574 8.648 0.507 1.00 0.00 C HETATM 342 CG DSG A 20 5.304 9.508 -0.486 1.00 0.00 C HETATM 343 OD1 DSG A 20 5.771 9.035 -1.516 1.00 0.00 O HETATM 344 ND2 DSG A 20 5.374 10.779 -0.216 1.00 0.00 N HETATM 0 HD22 DSG A 20 5.858 11.410 -0.855 1.00 0.00 H new HETATM 0 HD21 DSG A 20 4.945 11.144 0.635 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.779 9.008 1.515 1.00 0.00 H new HETATM 0 HB2 DSG A 20 4.955 7.628 0.449 1.00 0.00 H new HETATM 0 HA DSG A 20 2.765 9.685 0.224 1.00 0.00 H new ATOM 351 N CYS A 21 1.367 8.582 1.920 1.00 0.00 N ATOM 352 CA CYS A 21 0.603 8.013 2.983 1.00 0.00 C ATOM 353 C CYS A 21 -0.425 7.058 2.436 1.00 0.00 C ATOM 354 O CYS A 21 -1.458 7.471 1.902 1.00 0.00 O ATOM 355 CB CYS A 21 -0.069 9.085 3.851 1.00 0.00 C ATOM 356 SG CYS A 21 -1.148 8.403 5.168 1.00 0.00 S ATOM 0 H CYS A 21 1.062 9.511 1.628 1.00 0.00 H new ATOM 0 HA CYS A 21 1.295 7.466 3.624 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.702 9.703 4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.662 9.738 3.211 1.00 0.00 H new ATOM 361 N VAL A 22 -0.086 5.801 2.480 1.00 0.00 N ATOM 362 CA VAL A 22 -0.958 4.702 2.155 1.00 0.00 C ATOM 363 C VAL A 22 -0.555 3.543 3.035 1.00 0.00 C ATOM 364 O VAL A 22 0.653 3.315 3.263 1.00 0.00 O ATOM 365 CB VAL A 22 -0.935 4.270 0.644 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.605 5.295 -0.254 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.474 4.025 0.166 1.00 0.00 C ATOM 0 H VAL A 22 0.848 5.498 2.756 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.984 5.025 2.332 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.500 3.340 0.581 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.565 4.954 -1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.645 5.418 0.048 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.086 6.250 -0.167 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.456 3.728 -0.883 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.059 4.938 0.274 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.927 3.231 0.760 1.00 0.00 H new ATOM 377 N ARG A 23 -1.515 2.849 3.556 1.00 0.00 N ATOM 378 CA ARG A 23 -1.249 1.787 4.473 1.00 0.00 C ATOM 379 C ARG A 23 -1.673 0.480 3.857 1.00 0.00 C ATOM 380 O ARG A 23 -2.697 0.415 3.210 1.00 0.00 O ATOM 381 CB ARG A 23 -2.024 2.019 5.772 1.00 0.00 C ATOM 382 CG ARG A 23 -1.707 1.031 6.875 1.00 0.00 C ATOM 383 CD ARG A 23 -0.268 1.177 7.312 1.00 0.00 C ATOM 384 NE ARG A 23 0.150 0.173 8.280 1.00 0.00 N ATOM 385 CZ ARG A 23 1.394 0.098 8.767 1.00 0.00 C ATOM 386 NH1 ARG A 23 2.301 1.009 8.404 1.00 0.00 N ATOM 387 NH2 ARG A 23 1.728 -0.864 9.627 1.00 0.00 N ATOM 0 H ARG A 23 -2.504 3.002 3.359 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.182 1.757 4.695 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.813 3.026 6.132 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.092 1.974 5.557 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.371 1.198 7.724 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.887 0.015 6.525 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.377 1.116 6.436 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.127 2.168 7.744 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.539 -0.506 8.603 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.044 1.756 7.759 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.251 0.957 8.772 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.033 -1.551 9.919 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.679 -0.913 9.993 1.00 0.00 H new ATOM 401 N CYS A 24 -0.894 -0.536 4.038 1.00 0.00 N ATOM 402 CA CYS A 24 -1.246 -1.835 3.543 1.00 0.00 C ATOM 403 C CYS A 24 -1.661 -2.694 4.710 1.00 0.00 C ATOM 404 O CYS A 24 -1.274 -2.436 5.842 1.00 0.00 O ATOM 405 CB CYS A 24 -0.061 -2.478 2.838 1.00 0.00 C ATOM 406 SG CYS A 24 0.666 -1.469 1.517 1.00 0.00 S ATOM 0 H CYS A 24 -0.001 -0.495 4.529 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.063 -1.740 2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.710 -2.697 3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.379 -3.432 2.416 1.00 0.00 H new ATOM 411 N THR A 25 -2.489 -3.654 4.469 1.00 0.00 N ATOM 412 CA THR A 25 -2.859 -4.581 5.481 1.00 0.00 C ATOM 413 C THR A 25 -2.226 -5.925 5.152 1.00 0.00 C ATOM 414 O THR A 25 -2.772 -6.727 4.378 1.00 0.00 O ATOM 415 CB THR A 25 -4.386 -4.683 5.579 1.00 0.00 C ATOM 416 OG1 THR A 25 -4.905 -3.342 5.677 1.00 0.00 O ATOM 417 CG2 THR A 25 -4.810 -5.474 6.813 1.00 0.00 C ATOM 0 H THR A 25 -2.928 -3.817 3.563 1.00 0.00 H new ATOM 0 HA THR A 25 -2.499 -4.246 6.454 1.00 0.00 H new ATOM 0 HB THR A 25 -4.773 -5.200 4.701 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.882 -3.373 5.740 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.898 -5.529 6.854 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.398 -6.482 6.759 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.437 -4.978 7.709 1.00 0.00 H new ATOM 425 N GLU A 26 -1.040 -6.106 5.651 1.00 0.00 N ATOM 426 CA GLU A 26 -0.285 -7.294 5.427 1.00 0.00 C ATOM 427 C GLU A 26 -0.547 -8.239 6.578 1.00 0.00 C ATOM 428 O GLU A 26 -1.441 -9.111 6.457 1.00 0.00 O ATOM 429 CB GLU A 26 1.204 -6.943 5.340 1.00 0.00 C ATOM 430 CG GLU A 26 1.547 -5.948 4.239 1.00 0.00 C ATOM 431 CD GLU A 26 2.973 -5.469 4.324 1.00 0.00 C ATOM 432 OE1 GLU A 26 3.884 -6.152 3.801 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.219 -4.399 4.927 1.00 0.00 O ATOM 434 OXT GLU A 26 0.095 -8.091 7.639 1.00 0.00 O ATOM 0 H GLU A 26 -0.565 -5.418 6.235 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.577 -7.770 4.491 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.526 -6.534 6.298 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.773 -7.858 5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.380 -6.413 3.267 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.874 -5.093 4.303 1.00 0.00 H new TER 441 GLU A 26