USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 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+ -163:sc= 0.643 (180deg=0.49) USER MOD Single : A 2 GLN : amide:sc= -0.0509 X(o=-0.051,f=-0.065) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -85:sc= 0.0984 USER MOD Single : A 14 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0724) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 78:sc= 0.876 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.974 7.919 4.360 1.00 0.00 N ATOM 2 CA CYS A 1 -4.104 6.991 3.651 1.00 0.00 C ATOM 3 C CYS A 1 -4.898 5.784 3.174 1.00 0.00 C ATOM 4 O CYS A 1 -5.516 5.103 3.993 1.00 0.00 O ATOM 5 CB CYS A 1 -2.957 6.541 4.572 1.00 0.00 C ATOM 6 SG CYS A 1 -1.783 7.863 5.066 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.510 8.847 4.427 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.871 8.017 3.844 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.163 7.556 5.316 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.683 7.496 2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.387 6.104 5.473 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.399 5.751 4.070 1.00 0.00 H new ATOM 13 N GLN A 2 -4.910 5.524 1.847 1.00 0.00 N ATOM 14 CA GLN A 2 -5.636 4.353 1.311 1.00 0.00 C ATOM 15 C GLN A 2 -5.095 3.086 1.910 1.00 0.00 C ATOM 16 O GLN A 2 -3.891 2.873 1.913 1.00 0.00 O ATOM 17 CB GLN A 2 -5.591 4.223 -0.231 1.00 0.00 C ATOM 18 CG GLN A 2 -6.469 5.187 -1.024 1.00 0.00 C ATOM 19 CD GLN A 2 -6.020 6.615 -0.940 1.00 0.00 C ATOM 20 OE1 GLN A 2 -6.439 7.369 -0.065 1.00 0.00 O ATOM 21 NE2 GLN A 2 -5.174 7.003 -1.842 1.00 0.00 N ATOM 0 H GLN A 2 -4.438 6.093 1.144 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.678 4.513 1.589 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.559 4.358 -0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.877 3.205 -0.496 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.480 4.879 -2.070 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -7.494 5.115 -0.660 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.849 6.347 -2.552 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.833 7.964 -1.841 1.00 0.00 H new ATOM 30 N THR A 3 -5.958 2.280 2.439 1.00 0.00 N ATOM 31 CA THR A 3 -5.548 1.044 3.016 1.00 0.00 C ATOM 32 C THR A 3 -5.741 -0.061 1.986 1.00 0.00 C ATOM 33 O THR A 3 -6.850 -0.299 1.519 1.00 0.00 O ATOM 34 CB THR A 3 -6.350 0.735 4.289 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.352 1.905 5.137 1.00 0.00 O ATOM 36 CG2 THR A 3 -5.701 -0.417 5.050 1.00 0.00 C ATOM 0 H THR A 3 -6.961 2.460 2.483 1.00 0.00 H new ATOM 0 HA THR A 3 -4.498 1.110 3.299 1.00 0.00 H new ATOM 0 HB THR A 3 -7.368 0.460 4.013 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.863 1.718 5.952 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.277 -0.628 5.951 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.679 -1.304 4.417 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.683 -0.143 5.326 1.00 0.00 H new ATOM 44 N TRP A 4 -4.665 -0.682 1.611 1.00 0.00 N ATOM 45 CA TRP A 4 -4.670 -1.730 0.624 1.00 0.00 C ATOM 46 C TRP A 4 -4.878 -3.077 1.289 1.00 0.00 C ATOM 47 O TRP A 4 -4.360 -3.331 2.392 1.00 0.00 O ATOM 48 CB TRP A 4 -3.347 -1.742 -0.145 1.00 0.00 C ATOM 49 CG TRP A 4 -3.030 -0.458 -0.846 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.270 0.564 -0.367 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.464 -0.057 -2.149 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.213 1.575 -1.288 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.934 1.224 -2.386 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.251 -0.651 -3.136 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.166 1.920 -3.566 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.477 0.040 -4.308 1.00 0.00 C ATOM 57 CH2 TRP A 4 -3.936 1.315 -4.512 1.00 0.00 C ATOM 0 H TRP A 4 -3.739 -0.475 1.986 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.488 -1.542 -0.072 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.539 -1.972 0.549 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.375 -2.546 -0.880 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.784 0.576 0.597 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.709 2.454 -1.169 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.675 -1.633 -2.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.751 2.904 -3.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.082 -0.410 -5.081 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.134 1.830 -5.440 1.00 0.00 H new ATOM 68 N ARG A 5 -5.660 -3.910 0.657 1.00 0.00 N ATOM 69 CA ARG A 5 -5.900 -5.259 1.109 1.00 0.00 C ATOM 70 C ARG A 5 -5.572 -6.192 -0.017 1.00 0.00 C ATOM 71 O ARG A 5 -5.994 -5.963 -1.158 1.00 0.00 O ATOM 72 CB ARG A 5 -7.368 -5.518 1.544 1.00 0.00 C ATOM 73 CG ARG A 5 -7.826 -4.882 2.859 1.00 0.00 C ATOM 74 CD ARG A 5 -7.959 -3.373 2.786 1.00 0.00 C ATOM 75 NE ARG A 5 -8.953 -2.937 1.789 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.698 -1.829 1.890 1.00 0.00 C ATOM 77 NH1 ARG A 5 -9.631 -1.080 2.975 1.00 0.00 N ATOM 78 NH2 ARG A 5 -10.530 -1.497 0.908 1.00 0.00 N ATOM 0 H ARG A 5 -6.157 -3.669 -0.200 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.274 -5.422 1.986 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.024 -5.163 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.514 -6.596 1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.787 -5.310 3.146 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.115 -5.139 3.645 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.242 -2.989 3.766 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.990 -2.938 2.541 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.083 -3.521 0.963 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.010 -1.345 3.740 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.200 -0.237 3.048 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.601 -2.086 0.078 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.098 -0.653 0.984 1.00 0.00 H new HETATM 92 N DAR A 6 -4.810 -7.206 0.270 1.00 0.00 N HETATM 93 CA DAR A 6 -4.499 -8.209 -0.723 1.00 0.00 C HETATM 94 CB DAR A 6 -4.108 -9.539 -0.083 1.00 0.00 C HETATM 95 CG DAR A 6 -2.836 -9.525 0.752 1.00 0.00 C HETATM 96 CD DAR A 6 -2.532 -10.914 1.274 1.00 0.00 C HETATM 97 NE DAR A 6 -2.389 -11.881 0.171 1.00 0.00 N HETATM 98 CZ DAR A 6 -2.435 -13.215 0.288 1.00 0.00 C HETATM 99 NH1 DAR A 6 -2.337 -13.968 -0.803 1.00 0.00 N HETATM 100 NH2 DAR A 6 -2.567 -13.787 1.486 1.00 0.00 N HETATM 101 C DAR A 6 -3.423 -7.748 -1.690 1.00 0.00 C HETATM 102 O DAR A 6 -3.432 -8.123 -2.863 1.00 0.00 O HETATM 0 HH22 DAR A 6 -2.601 -14.803 1.565 1.00 0.00 H new HETATM 0 HH21 DAR A 6 -2.634 -13.208 2.323 1.00 0.00 H new HETATM 0 HH12 DAR A 6 -2.371 -14.985 -0.726 1.00 0.00 H new HETATM 0 HH11 DAR A 6 -2.228 -13.529 -1.717 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -2.002 -9.165 0.150 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -2.949 -8.833 1.586 1.00 0.00 H new HETATM 0 HE DAR A 6 -2.242 -11.501 -0.764 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -1.614 -10.891 1.862 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -3.331 -11.237 1.942 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -4.931 -9.872 0.549 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -3.993 -10.281 -0.873 1.00 0.00 H new HETATM 0 HA DAR A 6 -5.414 -8.363 -1.296 1.00 0.00 H new HETATM 0 H DAR A 6 -4.752 -7.435 1.262 1.00 0.00 H new ATOM 116 N VAL A 7 -2.535 -6.912 -1.233 1.00 0.00 N ATOM 117 CA VAL A 7 -1.442 -6.488 -2.072 1.00 0.00 C ATOM 118 C VAL A 7 -0.175 -7.189 -1.647 1.00 0.00 C ATOM 119 O VAL A 7 -0.017 -7.542 -0.467 1.00 0.00 O ATOM 120 CB VAL A 7 -1.239 -4.945 -2.092 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.445 -4.257 -2.713 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.971 -4.398 -0.696 1.00 0.00 C ATOM 0 H VAL A 7 -2.542 -6.512 -0.295 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.697 -6.768 -3.094 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.362 -4.734 -2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.286 -3.179 -2.719 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.578 -4.610 -3.736 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.336 -4.489 -2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.834 -3.318 -0.749 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.817 -4.626 -0.047 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.070 -4.859 -0.292 1.00 0.00 H new ATOM 132 N SER A 8 0.692 -7.441 -2.582 1.00 0.00 N ATOM 133 CA SER A 8 1.948 -8.077 -2.292 1.00 0.00 C ATOM 134 C SER A 8 2.914 -7.052 -1.695 1.00 0.00 C ATOM 135 O SER A 8 2.697 -5.836 -1.857 1.00 0.00 O ATOM 136 CB SER A 8 2.518 -8.732 -3.569 1.00 0.00 C ATOM 137 OG SER A 8 2.637 -7.798 -4.620 1.00 0.00 O ATOM 0 H SER A 8 0.552 -7.213 -3.566 1.00 0.00 H new ATOM 0 HA SER A 8 1.802 -8.869 -1.557 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.495 -9.164 -3.353 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.869 -9.551 -3.880 1.00 0.00 H new ATOM 0 HG SER A 8 1.782 -7.727 -5.093 1.00 0.00 H new ATOM 143 N PRO A 9 3.964 -7.505 -0.962 1.00 0.00 N ATOM 144 CA PRO A 9 4.986 -6.620 -0.384 1.00 0.00 C ATOM 145 C PRO A 9 5.558 -5.671 -1.432 1.00 0.00 C ATOM 146 O PRO A 9 5.789 -4.489 -1.157 1.00 0.00 O ATOM 147 CB PRO A 9 6.079 -7.591 0.094 1.00 0.00 C ATOM 148 CG PRO A 9 5.704 -8.924 -0.467 1.00 0.00 C ATOM 149 CD PRO A 9 4.221 -8.904 -0.604 1.00 0.00 C ATOM 0 HA PRO A 9 4.583 -5.990 0.409 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.062 -7.279 -0.259 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.127 -7.623 1.182 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.184 -9.091 -1.431 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.025 -9.730 0.193 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.874 -9.592 -1.375 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.722 -9.186 0.323 1.00 0.00 H new ATOM 157 N GLU A 10 5.734 -6.205 -2.629 1.00 0.00 N ATOM 158 CA GLU A 10 6.234 -5.483 -3.780 1.00 0.00 C ATOM 159 C GLU A 10 5.318 -4.307 -4.112 1.00 0.00 C ATOM 160 O GLU A 10 5.742 -3.147 -4.078 1.00 0.00 O ATOM 161 CB GLU A 10 6.285 -6.445 -4.952 1.00 0.00 C ATOM 162 CG GLU A 10 6.781 -5.857 -6.245 1.00 0.00 C ATOM 163 CD GLU A 10 6.693 -6.856 -7.342 1.00 0.00 C ATOM 164 OE1 GLU A 10 7.663 -7.608 -7.553 1.00 0.00 O ATOM 165 OE2 GLU A 10 5.634 -6.945 -7.992 1.00 0.00 O ATOM 0 H GLU A 10 5.526 -7.183 -2.829 1.00 0.00 H new ATOM 0 HA GLU A 10 7.227 -5.088 -3.568 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.926 -7.285 -4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.285 -6.847 -5.115 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.192 -4.976 -6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.813 -5.527 -6.128 1.00 0.00 H new ATOM 172 N GLU A 11 4.052 -4.625 -4.392 1.00 0.00 N ATOM 173 CA GLU A 11 3.043 -3.630 -4.732 1.00 0.00 C ATOM 174 C GLU A 11 2.916 -2.617 -3.625 1.00 0.00 C ATOM 175 O GLU A 11 2.958 -1.432 -3.872 1.00 0.00 O ATOM 176 CB GLU A 11 1.703 -4.303 -4.964 1.00 0.00 C ATOM 177 CG GLU A 11 1.708 -5.282 -6.107 1.00 0.00 C ATOM 178 CD GLU A 11 0.469 -6.115 -6.145 1.00 0.00 C ATOM 179 OE1 GLU A 11 0.225 -6.862 -5.172 1.00 0.00 O ATOM 180 OE2 GLU A 11 -0.243 -6.096 -7.144 1.00 0.00 O ATOM 0 H GLU A 11 3.701 -5.583 -4.388 1.00 0.00 H new ATOM 0 HA GLU A 11 3.351 -3.122 -5.646 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.405 -4.823 -4.053 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.950 -3.538 -5.156 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.807 -4.739 -7.047 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.578 -5.933 -6.021 1.00 0.00 H new ATOM 187 N CYS A 12 2.813 -3.107 -2.401 1.00 0.00 N ATOM 188 CA CYS A 12 2.685 -2.261 -1.221 1.00 0.00 C ATOM 189 C CYS A 12 3.814 -1.243 -1.135 1.00 0.00 C ATOM 190 O CYS A 12 3.570 -0.044 -0.984 1.00 0.00 O ATOM 191 CB CYS A 12 2.665 -3.112 0.051 1.00 0.00 C ATOM 192 SG CYS A 12 2.645 -2.137 1.584 1.00 0.00 S ATOM 0 H CYS A 12 2.816 -4.106 -2.195 1.00 0.00 H new ATOM 0 HA CYS A 12 1.743 -1.721 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.788 -3.758 0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.540 -3.762 0.056 1.00 0.00 H new ATOM 197 N ARG A 13 5.043 -1.712 -1.295 1.00 0.00 N ATOM 198 CA ARG A 13 6.199 -0.856 -1.187 1.00 0.00 C ATOM 199 C ARG A 13 6.210 0.163 -2.324 1.00 0.00 C ATOM 200 O ARG A 13 6.544 1.333 -2.117 1.00 0.00 O ATOM 201 CB ARG A 13 7.476 -1.694 -1.177 1.00 0.00 C ATOM 202 CG ARG A 13 8.732 -0.902 -0.914 1.00 0.00 C ATOM 203 CD ARG A 13 9.950 -1.798 -0.854 1.00 0.00 C ATOM 204 NE ARG A 13 9.895 -2.749 0.275 1.00 0.00 N ATOM 205 CZ ARG A 13 10.949 -3.451 0.722 1.00 0.00 C ATOM 206 NH1 ARG A 13 12.109 -3.377 0.086 1.00 0.00 N ATOM 207 NH2 ARG A 13 10.834 -4.232 1.798 1.00 0.00 N ATOM 0 H ARG A 13 5.258 -2.687 -1.501 1.00 0.00 H new ATOM 0 HA ARG A 13 6.151 -0.307 -0.247 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.383 -2.469 -0.417 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.573 -2.200 -2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.865 -0.157 -1.699 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.631 -0.360 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.036 -2.352 -1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.846 -1.183 -0.764 1.00 0.00 H new ATOM 0 HE ARG A 13 8.999 -2.881 0.745 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.200 -2.788 -0.741 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.911 -3.909 0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.941 -4.299 2.287 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.639 -4.762 2.132 1.00 0.00 H new ATOM 221 N LYS A 14 5.793 -0.278 -3.503 1.00 0.00 N ATOM 222 CA LYS A 14 5.712 0.587 -4.664 1.00 0.00 C ATOM 223 C LYS A 14 4.623 1.650 -4.470 1.00 0.00 C ATOM 224 O LYS A 14 4.842 2.830 -4.752 1.00 0.00 O ATOM 225 CB LYS A 14 5.444 -0.224 -5.944 1.00 0.00 C ATOM 226 CG LYS A 14 5.342 0.634 -7.199 1.00 0.00 C ATOM 227 CD LYS A 14 6.664 1.322 -7.519 1.00 0.00 C ATOM 228 CE LYS A 14 6.507 2.369 -8.610 1.00 0.00 C ATOM 229 NZ LYS A 14 5.904 1.826 -9.846 1.00 0.00 N ATOM 0 H LYS A 14 5.504 -1.240 -3.678 1.00 0.00 H new ATOM 0 HA LYS A 14 6.674 1.087 -4.775 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.243 -0.953 -6.076 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.518 -0.785 -5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.042 0.012 -8.042 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.564 1.385 -7.064 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.056 1.793 -6.617 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.395 0.577 -7.833 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.887 3.185 -8.237 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.484 2.792 -8.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.915 2.556 -10.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.450 1.001 -10.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.922 1.539 -9.656 1.00 0.00 H new ATOM 243 N TYR A 15 3.463 1.232 -3.974 1.00 0.00 N ATOM 244 CA TYR A 15 2.363 2.150 -3.731 1.00 0.00 C ATOM 245 C TYR A 15 2.747 3.193 -2.709 1.00 0.00 C ATOM 246 O TYR A 15 2.416 4.367 -2.867 1.00 0.00 O ATOM 247 CB TYR A 15 1.069 1.433 -3.310 1.00 0.00 C ATOM 248 CG TYR A 15 0.456 0.537 -4.375 1.00 0.00 C ATOM 249 CD1 TYR A 15 -0.116 -0.679 -4.036 1.00 0.00 C ATOM 250 CD2 TYR A 15 0.452 0.907 -5.718 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.673 -1.497 -4.993 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.103 0.093 -6.679 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.664 -1.105 -6.313 1.00 0.00 C ATOM 254 OH TYR A 15 -1.219 -1.917 -7.265 1.00 0.00 O ATOM 0 H TYR A 15 3.263 0.261 -3.733 1.00 0.00 H new ATOM 0 HA TYR A 15 2.157 2.644 -4.681 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.276 0.831 -2.425 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.333 2.183 -3.020 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.125 -0.991 -3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.892 1.849 -6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.115 -2.441 -4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.097 0.395 -7.716 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.132 -1.495 -8.145 1.00 0.00 H new ATOM 264 N LYS A 16 3.466 2.780 -1.677 1.00 0.00 N ATOM 265 CA LYS A 16 3.929 3.723 -0.680 1.00 0.00 C ATOM 266 C LYS A 16 4.912 4.689 -1.292 1.00 0.00 C ATOM 267 O LYS A 16 4.813 5.877 -1.078 1.00 0.00 O ATOM 268 CB LYS A 16 4.551 3.039 0.534 1.00 0.00 C ATOM 269 CG LYS A 16 3.597 2.142 1.303 1.00 0.00 C ATOM 270 CD LYS A 16 4.211 1.645 2.595 1.00 0.00 C ATOM 271 CE LYS A 16 4.391 2.778 3.596 1.00 0.00 C ATOM 272 NZ LYS A 16 5.048 2.327 4.828 1.00 0.00 N ATOM 0 H LYS A 16 3.737 1.811 -1.512 1.00 0.00 H new ATOM 0 HA LYS A 16 3.053 4.266 -0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.404 2.445 0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.936 3.803 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.681 2.690 1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.318 1.291 0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.576 0.872 3.028 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.177 1.184 2.387 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.982 3.573 3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.418 3.204 3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.150 3.130 5.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.472 1.587 5.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.988 1.944 4.600 1.00 0.00 H new ATOM 286 N GLU A 17 5.818 4.161 -2.096 1.00 0.00 N ATOM 287 CA GLU A 17 6.836 4.955 -2.765 1.00 0.00 C ATOM 288 C GLU A 17 6.207 6.018 -3.669 1.00 0.00 C ATOM 289 O GLU A 17 6.663 7.166 -3.705 1.00 0.00 O ATOM 290 CB GLU A 17 7.748 4.044 -3.593 1.00 0.00 C ATOM 291 CG GLU A 17 8.870 4.772 -4.304 1.00 0.00 C ATOM 292 CD GLU A 17 9.694 3.866 -5.172 1.00 0.00 C ATOM 293 OE1 GLU A 17 10.724 3.339 -4.693 1.00 0.00 O ATOM 294 OE2 GLU A 17 9.350 3.673 -6.352 1.00 0.00 O ATOM 0 H GLU A 17 5.869 3.164 -2.305 1.00 0.00 H new ATOM 0 HA GLU A 17 7.424 5.463 -2.001 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.179 3.287 -2.938 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.144 3.519 -4.333 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.449 5.570 -4.916 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.516 5.245 -3.564 1.00 0.00 H new ATOM 301 N GLU A 18 5.170 5.635 -4.381 1.00 0.00 N ATOM 302 CA GLU A 18 4.530 6.528 -5.308 1.00 0.00 C ATOM 303 C GLU A 18 3.527 7.471 -4.627 1.00 0.00 C ATOM 304 O GLU A 18 3.620 8.688 -4.779 1.00 0.00 O ATOM 305 CB GLU A 18 3.856 5.748 -6.451 1.00 0.00 C ATOM 306 CG GLU A 18 3.210 6.649 -7.493 1.00 0.00 C ATOM 307 CD GLU A 18 2.584 5.907 -8.642 1.00 0.00 C ATOM 308 OE1 GLU A 18 3.311 5.456 -9.548 1.00 0.00 O ATOM 309 OE2 GLU A 18 1.348 5.795 -8.694 1.00 0.00 O ATOM 0 H GLU A 18 4.754 4.705 -4.332 1.00 0.00 H new ATOM 0 HA GLU A 18 5.317 7.154 -5.729 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.598 5.115 -6.937 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.098 5.086 -6.033 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.447 7.258 -7.008 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.963 7.333 -7.883 1.00 0.00 H new ATOM 316 N TYR A 19 2.592 6.935 -3.875 1.00 0.00 N ATOM 317 CA TYR A 19 1.511 7.757 -3.345 1.00 0.00 C ATOM 318 C TYR A 19 1.885 8.526 -2.088 1.00 0.00 C ATOM 319 O TYR A 19 1.525 9.698 -1.953 1.00 0.00 O ATOM 320 CB TYR A 19 0.243 6.939 -3.097 1.00 0.00 C ATOM 321 CG TYR A 19 -0.289 6.220 -4.319 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.735 6.919 -5.431 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.360 4.840 -4.347 1.00 0.00 C ATOM 324 CE1 TYR A 19 -1.231 6.256 -6.534 1.00 0.00 C ATOM 325 CE2 TYR A 19 -0.850 4.173 -5.444 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.282 4.881 -6.532 1.00 0.00 C ATOM 327 OH TYR A 19 -1.777 4.210 -7.618 1.00 0.00 O ATOM 0 H TYR A 19 2.551 5.949 -3.616 1.00 0.00 H new ATOM 0 HA TYR A 19 1.314 8.495 -4.123 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.446 6.204 -2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.533 7.602 -2.715 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.693 7.998 -5.433 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.024 4.275 -3.490 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.577 6.812 -7.393 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.894 3.094 -5.447 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.740 3.245 -7.451 1.00 0.00 H new HETATM 337 N DSG A 20 2.597 7.909 -1.184 1.00 0.00 N HETATM 338 CA DSG A 20 2.899 8.574 0.078 1.00 0.00 C HETATM 339 C DSG A 20 1.984 8.075 1.164 1.00 0.00 C HETATM 340 O DSG A 20 2.274 7.092 1.848 1.00 0.00 O HETATM 341 CB DSG A 20 4.363 8.428 0.507 1.00 0.00 C HETATM 342 CG DSG A 20 5.340 9.097 -0.433 1.00 0.00 C HETATM 343 OD1 DSG A 20 5.036 10.117 -1.063 1.00 0.00 O HETATM 344 ND2 DSG A 20 6.510 8.544 -0.541 1.00 0.00 N HETATM 0 HD22 DSG A 20 7.211 8.951 -1.160 1.00 0.00 H new HETATM 0 HD21 DSG A 20 6.728 7.703 -0.007 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.484 8.851 1.504 1.00 0.00 H new HETATM 0 HB2 DSG A 20 4.608 7.368 0.578 1.00 0.00 H new HETATM 0 HA DSG A 20 2.730 9.638 -0.086 1.00 0.00 H new ATOM 351 N CYS A 21 0.842 8.691 1.265 1.00 0.00 N ATOM 352 CA CYS A 21 -0.109 8.360 2.292 1.00 0.00 C ATOM 353 C CYS A 21 -0.971 7.174 1.863 1.00 0.00 C ATOM 354 O CYS A 21 -2.030 7.335 1.267 1.00 0.00 O ATOM 355 CB CYS A 21 -0.966 9.606 2.617 1.00 0.00 C ATOM 356 SG CYS A 21 -2.282 9.441 3.894 1.00 0.00 S ATOM 0 H CYS A 21 0.541 9.438 0.639 1.00 0.00 H new ATOM 0 HA CYS A 21 0.419 8.061 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.292 10.402 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.438 9.937 1.692 1.00 0.00 H new ATOM 361 N VAL A 22 -0.491 5.985 2.162 1.00 0.00 N ATOM 362 CA VAL A 22 -1.196 4.734 1.930 1.00 0.00 C ATOM 363 C VAL A 22 -0.755 3.758 2.999 1.00 0.00 C ATOM 364 O VAL A 22 0.291 3.960 3.613 1.00 0.00 O ATOM 365 CB VAL A 22 -0.948 4.103 0.512 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.565 4.930 -0.606 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.525 3.902 0.255 1.00 0.00 C ATOM 0 H VAL A 22 0.428 5.855 2.586 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.264 4.947 1.971 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.442 3.131 0.516 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.366 4.452 -1.565 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.642 5.002 -0.453 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.130 5.930 -0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.665 3.464 -0.733 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.037 4.863 0.302 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.938 3.233 1.010 1.00 0.00 H new ATOM 377 N ARG A 23 -1.547 2.755 3.249 1.00 0.00 N ATOM 378 CA ARG A 23 -1.259 1.755 4.264 1.00 0.00 C ATOM 379 C ARG A 23 -1.616 0.394 3.710 1.00 0.00 C ATOM 380 O ARG A 23 -2.499 0.287 2.874 1.00 0.00 O ATOM 381 CB ARG A 23 -2.080 2.007 5.541 1.00 0.00 C ATOM 382 CG ARG A 23 -1.829 3.349 6.233 1.00 0.00 C ATOM 383 CD ARG A 23 -0.384 3.503 6.695 1.00 0.00 C ATOM 384 NE ARG A 23 0.000 2.502 7.689 1.00 0.00 N ATOM 385 CZ ARG A 23 1.211 2.411 8.253 1.00 0.00 C ATOM 386 NH1 ARG A 23 2.184 3.249 7.898 1.00 0.00 N ATOM 387 NH2 ARG A 23 1.459 1.470 9.157 1.00 0.00 N ATOM 0 H ARG A 23 -2.424 2.597 2.753 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.201 1.808 4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.139 1.940 5.290 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.869 1.207 6.251 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.077 4.160 5.548 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.494 3.442 7.092 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.279 3.426 5.833 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.246 4.499 7.116 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.706 1.823 7.974 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.008 3.965 7.193 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.104 3.175 8.331 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.726 0.813 9.424 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.383 1.404 9.584 1.00 0.00 H new ATOM 401 N CYS A 24 -0.941 -0.621 4.145 1.00 0.00 N ATOM 402 CA CYS A 24 -1.205 -1.963 3.673 1.00 0.00 C ATOM 403 C CYS A 24 -1.629 -2.850 4.827 1.00 0.00 C ATOM 404 O CYS A 24 -1.233 -2.620 5.973 1.00 0.00 O ATOM 405 CB CYS A 24 0.044 -2.534 3.022 1.00 0.00 C ATOM 406 SG CYS A 24 0.737 -1.493 1.705 1.00 0.00 S ATOM 0 H CYS A 24 -0.192 -0.555 4.834 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.011 -1.926 2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.804 -2.684 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.191 -3.515 2.609 1.00 0.00 H new ATOM 411 N THR A 25 -2.434 -3.839 4.536 1.00 0.00 N ATOM 412 CA THR A 25 -2.881 -4.765 5.538 1.00 0.00 C ATOM 413 C THR A 25 -1.880 -5.923 5.656 1.00 0.00 C ATOM 414 O THR A 25 -1.865 -6.841 4.830 1.00 0.00 O ATOM 415 CB THR A 25 -4.290 -5.281 5.183 1.00 0.00 C ATOM 416 OG1 THR A 25 -5.159 -4.142 4.997 1.00 0.00 O ATOM 417 CG2 THR A 25 -4.855 -6.179 6.282 1.00 0.00 C ATOM 0 H THR A 25 -2.796 -4.023 3.600 1.00 0.00 H new ATOM 0 HA THR A 25 -2.937 -4.262 6.503 1.00 0.00 H new ATOM 0 HB THR A 25 -4.226 -5.875 4.271 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.993 -3.744 4.117 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.849 -6.523 5.996 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.200 -7.039 6.422 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.920 -5.617 7.214 1.00 0.00 H new ATOM 425 N GLU A 26 -1.009 -5.816 6.621 1.00 0.00 N ATOM 426 CA GLU A 26 -0.007 -6.809 6.888 1.00 0.00 C ATOM 427 C GLU A 26 -0.134 -7.271 8.320 1.00 0.00 C ATOM 428 O GLU A 26 0.055 -6.450 9.236 1.00 0.00 O ATOM 429 CB GLU A 26 1.399 -6.272 6.594 1.00 0.00 C ATOM 430 CG GLU A 26 2.516 -7.236 6.970 1.00 0.00 C ATOM 431 CD GLU A 26 3.876 -6.745 6.567 1.00 0.00 C ATOM 432 OE1 GLU A 26 4.225 -5.595 6.876 1.00 0.00 O ATOM 433 OE2 GLU A 26 4.634 -7.516 5.944 1.00 0.00 O ATOM 434 OXT GLU A 26 -0.427 -8.469 8.550 1.00 0.00 O ATOM 0 H GLU A 26 -0.976 -5.019 7.257 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.163 -7.661 6.227 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.474 -6.040 5.532 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.541 -5.337 7.136 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.500 -7.400 8.048 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.330 -8.201 6.498 1.00 0.00 H new TER 441 GLU A 26