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+ 144:sc= 0.318 (180deg=0.0636) USER MOD Single : A 2 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.19) USER MOD Single : A 3 THR OG1 : rot 100:sc= 1.12 USER MOD Single : A 8 SER OG : rot 81:sc= 1.24 USER MOD Single : A 14 LYS NZ :NH3+ 132:sc= 1.26 (180deg=0.302) 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 180:sc=-0.00372 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.831 7.951 3.750 1.00 0.00 N ATOM 2 CA CYS A 1 -4.844 7.236 2.965 1.00 0.00 C ATOM 3 C CYS A 1 -5.448 5.898 2.552 1.00 0.00 C ATOM 4 O CYS A 1 -6.141 5.268 3.361 1.00 0.00 O ATOM 5 CB CYS A 1 -3.570 7.017 3.807 1.00 0.00 C ATOM 6 SG CYS A 1 -2.850 8.558 4.522 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.354 8.485 4.504 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.352 8.609 3.136 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.496 7.272 4.173 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.571 7.808 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.801 6.328 4.620 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.817 6.534 3.184 1.00 0.00 H new ATOM 13 N GLN A 2 -5.223 5.476 1.303 1.00 0.00 N ATOM 14 CA GLN A 2 -5.761 4.209 0.801 1.00 0.00 C ATOM 15 C GLN A 2 -5.250 3.059 1.621 1.00 0.00 C ATOM 16 O GLN A 2 -4.054 2.976 1.924 1.00 0.00 O ATOM 17 CB GLN A 2 -5.433 3.957 -0.687 1.00 0.00 C ATOM 18 CG GLN A 2 -6.238 4.764 -1.712 1.00 0.00 C ATOM 19 CD GLN A 2 -6.023 6.252 -1.623 1.00 0.00 C ATOM 20 OE1 GLN A 2 -5.104 6.798 -2.245 1.00 0.00 O ATOM 21 NE2 GLN A 2 -6.866 6.929 -0.897 1.00 0.00 N ATOM 0 H GLN A 2 -4.671 5.995 0.621 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.845 4.284 0.889 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.375 4.167 -0.843 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.582 2.897 -0.894 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.972 4.428 -2.714 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -7.298 4.551 -1.575 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.612 6.445 -0.397 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -6.780 7.943 -0.828 1.00 0.00 H new ATOM 30 N THR A 3 -6.135 2.209 1.996 1.00 0.00 N ATOM 31 CA THR A 3 -5.800 1.085 2.779 1.00 0.00 C ATOM 32 C THR A 3 -5.834 -0.168 1.921 1.00 0.00 C ATOM 33 O THR A 3 -6.905 -0.694 1.587 1.00 0.00 O ATOM 34 CB THR A 3 -6.743 0.978 3.985 1.00 0.00 C ATOM 35 OG1 THR A 3 -6.698 2.230 4.696 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.312 -0.140 4.922 1.00 0.00 C ATOM 0 H THR A 3 -7.125 2.279 1.762 1.00 0.00 H new ATOM 0 HA THR A 3 -4.787 1.198 3.166 1.00 0.00 H new ATOM 0 HB THR A 3 -7.751 0.757 3.634 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.478 2.772 4.454 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.999 -0.192 5.767 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.324 -1.089 4.386 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.304 0.058 5.286 1.00 0.00 H new ATOM 44 N TRP A 4 -4.666 -0.592 1.530 1.00 0.00 N ATOM 45 CA TRP A 4 -4.484 -1.762 0.724 1.00 0.00 C ATOM 46 C TRP A 4 -4.552 -2.946 1.642 1.00 0.00 C ATOM 47 O TRP A 4 -4.017 -2.900 2.756 1.00 0.00 O ATOM 48 CB TRP A 4 -3.120 -1.721 0.023 1.00 0.00 C ATOM 49 CG TRP A 4 -2.903 -0.478 -0.784 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.310 0.672 -0.358 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.278 -0.252 -2.148 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.300 1.598 -1.368 1.00 0.00 N ATOM 53 CE2 TRP A 4 -2.882 1.058 -2.475 1.00 0.00 C ATOM 54 CE3 TRP A 4 -3.908 -1.028 -3.124 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.095 1.609 -3.730 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.118 -0.480 -4.375 1.00 0.00 C ATOM 57 CH2 TRP A 4 -3.710 0.829 -4.667 1.00 0.00 C ATOM 0 H TRP A 4 -3.794 -0.121 1.770 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.253 -1.820 -0.046 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.332 -1.801 0.772 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.029 -2.589 -0.629 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.907 0.831 0.631 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.918 2.541 -1.302 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.225 -2.037 -2.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.786 2.618 -3.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.604 -1.069 -5.139 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.886 1.229 -5.655 1.00 0.00 H new ATOM 68 N ARG A 5 -5.237 -3.962 1.228 1.00 0.00 N ATOM 69 CA ARG A 5 -5.419 -5.133 2.044 1.00 0.00 C ATOM 70 C ARG A 5 -5.232 -6.382 1.220 1.00 0.00 C ATOM 71 O ARG A 5 -6.107 -6.740 0.430 1.00 0.00 O ATOM 72 CB ARG A 5 -6.826 -5.126 2.678 1.00 0.00 C ATOM 73 CG ARG A 5 -7.056 -4.010 3.691 1.00 0.00 C ATOM 74 CD ARG A 5 -8.491 -3.982 4.182 1.00 0.00 C ATOM 75 NE ARG A 5 -9.440 -3.615 3.118 1.00 0.00 N ATOM 76 CZ ARG A 5 -10.734 -3.971 3.075 1.00 0.00 C ATOM 77 NH1 ARG A 5 -11.233 -4.815 3.977 1.00 0.00 N ATOM 78 NH2 ARG A 5 -11.510 -3.505 2.105 1.00 0.00 N ATOM 0 H ARG A 5 -5.689 -4.010 0.315 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.672 -5.122 2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.568 -5.038 1.884 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.995 -6.085 3.168 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.384 -4.145 4.539 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.808 -3.050 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.756 -4.962 4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.577 -3.271 5.004 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.086 -3.044 2.351 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.631 -5.196 4.707 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.217 -5.080 3.937 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.123 -2.880 1.398 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.494 -3.771 2.066 1.00 0.00 H new HETATM 92 N DAR A 6 -4.099 -7.017 1.351 1.00 0.00 N HETATM 93 CA DAR A 6 -3.869 -8.274 0.658 1.00 0.00 C HETATM 94 CB DAR A 6 -3.127 -9.276 1.540 1.00 0.00 C HETATM 95 CG DAR A 6 -3.896 -9.730 2.770 1.00 0.00 C HETATM 96 CD DAR A 6 -3.093 -10.740 3.571 1.00 0.00 C HETATM 97 NE DAR A 6 -3.828 -11.245 4.740 1.00 0.00 N HETATM 98 CZ DAR A 6 -3.321 -12.064 5.675 1.00 0.00 C HETATM 99 NH1 DAR A 6 -4.092 -12.502 6.670 1.00 0.00 N HETATM 100 NH2 DAR A 6 -2.039 -12.424 5.632 1.00 0.00 N HETATM 101 C DAR A 6 -3.144 -8.065 -0.666 1.00 0.00 C HETATM 102 O DAR A 6 -3.589 -8.564 -1.713 1.00 0.00 O HETATM 0 HH22 DAR A 6 -1.660 -13.047 6.345 1.00 0.00 H new HETATM 0 HH21 DAR A 6 -1.437 -12.077 4.886 1.00 0.00 H new HETATM 0 HH12 DAR A 6 -3.705 -13.124 7.379 1.00 0.00 H new HETATM 0 HH11 DAR A 6 -5.069 -12.215 6.722 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -4.131 -8.869 3.395 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -4.845 -10.172 2.467 1.00 0.00 H new HETATM 0 HE DAR A 6 -4.798 -10.950 4.849 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -2.822 -11.577 2.927 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -2.163 -10.279 3.902 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -2.877 -10.152 0.941 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -2.186 -8.830 1.861 1.00 0.00 H new HETATM 0 HA DAR A 6 -4.848 -8.696 0.432 1.00 0.00 H new HETATM 0 H DAR A 6 -3.773 -6.896 2.310 1.00 0.00 H new ATOM 116 N VAL A 7 -2.039 -7.356 -0.633 1.00 0.00 N ATOM 117 CA VAL A 7 -1.281 -7.058 -1.846 1.00 0.00 C ATOM 118 C VAL A 7 0.111 -7.679 -1.767 1.00 0.00 C ATOM 119 O VAL A 7 0.498 -8.216 -0.738 1.00 0.00 O ATOM 120 CB VAL A 7 -1.163 -5.522 -2.110 1.00 0.00 C ATOM 121 CG1 VAL A 7 -2.531 -4.908 -2.370 1.00 0.00 C ATOM 122 CG2 VAL A 7 -0.479 -4.812 -0.943 1.00 0.00 C ATOM 0 H VAL A 7 -1.636 -6.969 0.221 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.830 -7.493 -2.681 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.548 -5.388 -3.000 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.421 -3.839 -2.551 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.981 -5.379 -3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.171 -5.065 -1.502 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.411 -3.745 -1.156 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.060 -4.965 -0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.523 -5.219 -0.806 1.00 0.00 H new ATOM 132 N SER A 8 0.855 -7.628 -2.825 1.00 0.00 N ATOM 133 CA SER A 8 2.187 -8.164 -2.786 1.00 0.00 C ATOM 134 C SER A 8 3.113 -7.104 -2.165 1.00 0.00 C ATOM 135 O SER A 8 2.874 -5.905 -2.352 1.00 0.00 O ATOM 136 CB SER A 8 2.631 -8.504 -4.199 1.00 0.00 C ATOM 137 OG SER A 8 1.586 -9.182 -4.892 1.00 0.00 O ATOM 0 H SER A 8 0.572 -7.227 -3.719 1.00 0.00 H new ATOM 0 HA SER A 8 2.223 -9.073 -2.186 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.900 -7.593 -4.733 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.523 -9.130 -4.167 1.00 0.00 H new ATOM 0 HG SER A 8 0.935 -8.528 -5.223 1.00 0.00 H new ATOM 143 N PRO A 9 4.136 -7.515 -1.382 1.00 0.00 N ATOM 144 CA PRO A 9 5.112 -6.584 -0.764 1.00 0.00 C ATOM 145 C PRO A 9 5.689 -5.586 -1.778 1.00 0.00 C ATOM 146 O PRO A 9 5.845 -4.398 -1.476 1.00 0.00 O ATOM 147 CB PRO A 9 6.201 -7.519 -0.254 1.00 0.00 C ATOM 148 CG PRO A 9 5.485 -8.787 0.048 1.00 0.00 C ATOM 149 CD PRO A 9 4.410 -8.917 -0.993 1.00 0.00 C ATOM 0 HA PRO A 9 4.660 -5.966 0.012 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.979 -7.670 -1.003 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.688 -7.116 0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.166 -9.637 0.013 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.056 -8.763 1.050 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.744 -9.512 -1.843 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.521 -9.404 -0.593 1.00 0.00 H new ATOM 157 N GLU A 10 5.958 -6.083 -2.987 1.00 0.00 N ATOM 158 CA GLU A 10 6.444 -5.275 -4.107 1.00 0.00 C ATOM 159 C GLU A 10 5.480 -4.134 -4.385 1.00 0.00 C ATOM 160 O GLU A 10 5.863 -2.961 -4.395 1.00 0.00 O ATOM 161 CB GLU A 10 6.532 -6.163 -5.343 1.00 0.00 C ATOM 162 CG GLU A 10 6.939 -5.469 -6.624 1.00 0.00 C ATOM 163 CD GLU A 10 6.886 -6.414 -7.784 1.00 0.00 C ATOM 164 OE1 GLU A 10 5.911 -6.377 -8.560 1.00 0.00 O ATOM 165 OE2 GLU A 10 7.787 -7.256 -7.914 1.00 0.00 O ATOM 0 H GLU A 10 5.843 -7.070 -3.218 1.00 0.00 H new ATOM 0 HA GLU A 10 7.422 -4.862 -3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.245 -6.963 -5.143 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.561 -6.633 -5.499 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.278 -4.622 -6.809 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.948 -5.069 -6.521 1.00 0.00 H new ATOM 172 N GLU A 11 4.220 -4.500 -4.568 1.00 0.00 N ATOM 173 CA GLU A 11 3.167 -3.564 -4.876 1.00 0.00 C ATOM 174 C GLU A 11 3.009 -2.581 -3.742 1.00 0.00 C ATOM 175 O GLU A 11 2.979 -1.390 -3.967 1.00 0.00 O ATOM 176 CB GLU A 11 1.862 -4.304 -5.119 1.00 0.00 C ATOM 177 CG GLU A 11 1.931 -5.322 -6.238 1.00 0.00 C ATOM 178 CD GLU A 11 0.642 -6.070 -6.398 1.00 0.00 C ATOM 179 OE1 GLU A 11 -0.105 -5.795 -7.354 1.00 0.00 O ATOM 180 OE2 GLU A 11 0.340 -6.928 -5.548 1.00 0.00 O ATOM 0 H GLU A 11 3.904 -5.468 -4.505 1.00 0.00 H new ATOM 0 HA GLU A 11 3.430 -3.019 -5.782 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.566 -4.809 -4.200 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.082 -3.578 -5.349 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.175 -4.817 -7.173 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.737 -6.028 -6.037 1.00 0.00 H new ATOM 187 N CYS A 12 2.966 -3.098 -2.521 1.00 0.00 N ATOM 188 CA CYS A 12 2.838 -2.268 -1.329 1.00 0.00 C ATOM 189 C CYS A 12 3.942 -1.223 -1.255 1.00 0.00 C ATOM 190 O CYS A 12 3.667 -0.042 -1.048 1.00 0.00 O ATOM 191 CB CYS A 12 2.839 -3.120 -0.053 1.00 0.00 C ATOM 192 SG CYS A 12 2.937 -2.143 1.491 1.00 0.00 S ATOM 0 H CYS A 12 3.018 -4.098 -2.329 1.00 0.00 H new ATOM 0 HA CYS A 12 1.880 -1.753 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.933 -3.725 -0.031 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.682 -3.810 -0.089 1.00 0.00 H new ATOM 197 N ARG A 13 5.183 -1.645 -1.474 1.00 0.00 N ATOM 198 CA ARG A 13 6.308 -0.739 -1.391 1.00 0.00 C ATOM 199 C ARG A 13 6.206 0.310 -2.490 1.00 0.00 C ATOM 200 O ARG A 13 6.470 1.487 -2.254 1.00 0.00 O ATOM 201 CB ARG A 13 7.630 -1.496 -1.492 1.00 0.00 C ATOM 202 CG ARG A 13 8.852 -0.664 -1.128 1.00 0.00 C ATOM 203 CD ARG A 13 8.819 -0.250 0.342 1.00 0.00 C ATOM 204 NE ARG A 13 10.005 0.513 0.727 1.00 0.00 N ATOM 205 CZ ARG A 13 10.247 1.025 1.944 1.00 0.00 C ATOM 206 NH1 ARG A 13 9.390 0.829 2.945 1.00 0.00 N ATOM 207 NH2 ARG A 13 11.361 1.706 2.162 1.00 0.00 N ATOM 0 H ARG A 13 5.428 -2.607 -1.709 1.00 0.00 H new ATOM 0 HA ARG A 13 6.283 -0.242 -0.421 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.589 -2.367 -0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.747 -1.867 -2.510 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.758 -1.237 -1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.891 0.224 -1.758 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.927 0.348 0.529 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.743 -1.140 0.967 1.00 0.00 H new ATOM 0 HE ARG A 13 10.711 0.670 0.008 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.541 0.286 2.790 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.583 1.222 3.866 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.033 1.840 1.406 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.548 2.096 3.086 1.00 0.00 H new ATOM 221 N LYS A 14 5.783 -0.129 -3.669 1.00 0.00 N ATOM 222 CA LYS A 14 5.561 0.755 -4.797 1.00 0.00 C ATOM 223 C LYS A 14 4.500 1.797 -4.453 1.00 0.00 C ATOM 224 O LYS A 14 4.713 2.981 -4.659 1.00 0.00 O ATOM 225 CB LYS A 14 5.157 -0.061 -6.045 1.00 0.00 C ATOM 226 CG LYS A 14 4.711 0.756 -7.264 1.00 0.00 C ATOM 227 CD LYS A 14 5.769 1.745 -7.747 1.00 0.00 C ATOM 228 CE LYS A 14 5.293 2.451 -9.009 1.00 0.00 C ATOM 229 NZ LYS A 14 6.242 3.472 -9.503 1.00 0.00 N ATOM 0 H LYS A 14 5.585 -1.110 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 14 6.489 1.281 -5.023 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.003 -0.683 -6.338 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.347 -0.735 -5.768 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.462 0.075 -8.078 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.801 1.301 -7.014 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.975 2.478 -6.967 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.704 1.220 -7.946 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.128 1.710 -9.791 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.331 2.925 -8.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.391 3.342 -10.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.854 4.421 -9.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.150 3.372 -9.005 1.00 0.00 H new ATOM 243 N TYR A 15 3.385 1.358 -3.896 1.00 0.00 N ATOM 244 CA TYR A 15 2.308 2.268 -3.533 1.00 0.00 C ATOM 245 C TYR A 15 2.772 3.254 -2.472 1.00 0.00 C ATOM 246 O TYR A 15 2.466 4.446 -2.552 1.00 0.00 O ATOM 247 CB TYR A 15 1.047 1.518 -3.066 1.00 0.00 C ATOM 248 CG TYR A 15 0.481 0.539 -4.082 1.00 0.00 C ATOM 249 CD1 TYR A 15 -0.018 -0.694 -3.682 1.00 0.00 C ATOM 250 CD2 TYR A 15 0.467 0.835 -5.442 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.513 -1.596 -4.599 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.029 -0.060 -6.360 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.518 -1.272 -5.935 1.00 0.00 C ATOM 254 OH TYR A 15 -0.996 -2.169 -6.851 1.00 0.00 O ATOM 0 H TYR A 15 3.200 0.378 -3.684 1.00 0.00 H new ATOM 0 HA TYR A 15 2.038 2.823 -4.432 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.281 0.976 -2.150 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.277 2.248 -2.817 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.018 -0.951 -2.633 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.853 1.785 -5.782 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.895 -2.551 -4.270 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.034 0.188 -7.411 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.930 -1.785 -7.750 1.00 0.00 H new ATOM 264 N LYS A 16 3.541 2.761 -1.510 1.00 0.00 N ATOM 265 CA LYS A 16 4.101 3.588 -0.443 1.00 0.00 C ATOM 266 C LYS A 16 5.024 4.661 -0.992 1.00 0.00 C ATOM 267 O LYS A 16 4.917 5.823 -0.631 1.00 0.00 O ATOM 268 CB LYS A 16 4.849 2.731 0.590 1.00 0.00 C ATOM 269 CG LYS A 16 3.949 1.857 1.466 1.00 0.00 C ATOM 270 CD LYS A 16 4.755 0.929 2.382 1.00 0.00 C ATOM 271 CE LYS A 16 5.756 1.683 3.256 1.00 0.00 C ATOM 272 NZ LYS A 16 5.126 2.648 4.177 1.00 0.00 N ATOM 0 H LYS A 16 3.796 1.775 -1.445 1.00 0.00 H new ATOM 0 HA LYS A 16 3.263 4.079 0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.557 2.089 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.432 3.389 1.234 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.306 2.495 2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.296 1.259 0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.070 0.372 3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.289 0.199 1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.333 0.963 3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.460 2.213 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.861 3.123 4.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.597 3.356 3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.475 2.146 4.814 1.00 0.00 H new ATOM 286 N GLU A 17 5.903 4.282 -1.875 1.00 0.00 N ATOM 287 CA GLU A 17 6.867 5.216 -2.426 1.00 0.00 C ATOM 288 C GLU A 17 6.253 6.111 -3.507 1.00 0.00 C ATOM 289 O GLU A 17 6.785 7.185 -3.822 1.00 0.00 O ATOM 290 CB GLU A 17 8.081 4.467 -2.969 1.00 0.00 C ATOM 291 CG GLU A 17 8.874 3.716 -1.902 1.00 0.00 C ATOM 292 CD GLU A 17 9.462 4.637 -0.860 1.00 0.00 C ATOM 293 OE1 GLU A 17 8.860 4.819 0.210 1.00 0.00 O ATOM 294 OE2 GLU A 17 10.546 5.205 -1.101 1.00 0.00 O ATOM 0 H GLU A 17 5.979 3.331 -2.236 1.00 0.00 H new ATOM 0 HA GLU A 17 7.188 5.870 -1.615 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.749 3.758 -3.727 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.742 5.178 -3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.223 2.990 -1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.677 3.154 -2.379 1.00 0.00 H new ATOM 301 N GLU A 18 5.150 5.686 -4.074 1.00 0.00 N ATOM 302 CA GLU A 18 4.531 6.450 -5.127 1.00 0.00 C ATOM 303 C GLU A 18 3.483 7.433 -4.589 1.00 0.00 C ATOM 304 O GLU A 18 3.514 8.621 -4.912 1.00 0.00 O ATOM 305 CB GLU A 18 3.905 5.528 -6.174 1.00 0.00 C ATOM 306 CG GLU A 18 3.601 6.221 -7.486 1.00 0.00 C ATOM 307 CD GLU A 18 4.860 6.760 -8.125 1.00 0.00 C ATOM 308 OE1 GLU A 18 5.182 7.957 -7.934 1.00 0.00 O ATOM 309 OE2 GLU A 18 5.573 5.989 -8.800 1.00 0.00 O ATOM 0 H GLU A 18 4.667 4.823 -3.826 1.00 0.00 H new ATOM 0 HA GLU A 18 5.320 7.036 -5.599 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.580 4.693 -6.361 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.983 5.108 -5.772 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.116 5.521 -8.166 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.899 7.037 -7.315 1.00 0.00 H new ATOM 316 N TYR A 19 2.582 6.950 -3.755 1.00 0.00 N ATOM 317 CA TYR A 19 1.461 7.768 -3.292 1.00 0.00 C ATOM 318 C TYR A 19 1.734 8.460 -1.975 1.00 0.00 C ATOM 319 O TYR A 19 0.955 9.323 -1.552 1.00 0.00 O ATOM 320 CB TYR A 19 0.186 6.937 -3.157 1.00 0.00 C ATOM 321 CG TYR A 19 -0.350 6.374 -4.446 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.056 5.080 -4.838 1.00 0.00 C ATOM 323 CD2 TYR A 19 -1.167 7.138 -5.264 1.00 0.00 C ATOM 324 CE1 TYR A 19 -0.559 4.562 -6.009 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.672 6.630 -6.437 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.365 5.343 -6.804 1.00 0.00 C ATOM 327 OH TYR A 19 -1.873 4.832 -7.963 1.00 0.00 O ATOM 0 H TYR A 19 2.598 6.001 -3.382 1.00 0.00 H new ATOM 0 HA TYR A 19 1.328 8.535 -4.055 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.380 6.112 -2.471 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.586 7.556 -2.701 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.578 4.467 -4.215 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.411 8.150 -4.975 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.323 3.550 -6.302 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.306 7.239 -7.065 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.423 5.511 -8.407 1.00 0.00 H new HETATM 337 N DSG A 20 2.793 8.089 -1.309 1.00 0.00 N HETATM 338 CA DSG A 20 3.098 8.692 -0.027 1.00 0.00 C HETATM 339 C DSG A 20 2.473 7.885 1.081 1.00 0.00 C HETATM 340 O DSG A 20 2.897 6.771 1.369 1.00 0.00 O HETATM 341 CB DSG A 20 4.608 8.853 0.202 1.00 0.00 C HETATM 342 CG DSG A 20 5.259 9.847 -0.740 1.00 0.00 C HETATM 343 OD1 DSG A 20 5.716 9.491 -1.825 1.00 0.00 O HETATM 344 ND2 DSG A 20 5.306 11.095 -0.343 1.00 0.00 N HETATM 0 HD22 DSG A 20 5.733 11.804 -0.939 1.00 0.00 H new HETATM 0 HD21 DSG A 20 4.915 11.357 0.562 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.780 9.172 1.230 1.00 0.00 H new HETATM 0 HB2 DSG A 20 5.091 7.883 0.085 1.00 0.00 H new HETATM 0 HA DSG A 20 2.674 9.696 -0.027 1.00 0.00 H new ATOM 351 N CYS A 21 1.440 8.421 1.663 1.00 0.00 N ATOM 352 CA CYS A 21 0.752 7.767 2.742 1.00 0.00 C ATOM 353 C CYS A 21 -0.289 6.799 2.219 1.00 0.00 C ATOM 354 O CYS A 21 -1.314 7.207 1.686 1.00 0.00 O ATOM 355 CB CYS A 21 0.091 8.796 3.673 1.00 0.00 C ATOM 356 SG CYS A 21 -0.928 8.075 5.028 1.00 0.00 S ATOM 0 H CYS A 21 1.048 9.326 1.403 1.00 0.00 H new ATOM 0 HA CYS A 21 1.492 7.204 3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.870 9.417 4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.540 9.453 3.074 1.00 0.00 H new ATOM 361 N VAL A 22 0.006 5.530 2.326 1.00 0.00 N ATOM 362 CA VAL A 22 -0.929 4.469 2.027 1.00 0.00 C ATOM 363 C VAL A 22 -0.754 3.434 3.108 1.00 0.00 C ATOM 364 O VAL A 22 0.341 3.301 3.658 1.00 0.00 O ATOM 365 CB VAL A 22 -0.734 3.815 0.616 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.004 4.803 -0.505 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.645 3.212 0.469 1.00 0.00 C ATOM 0 H VAL A 22 0.920 5.195 2.629 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.935 4.888 2.000 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.466 3.011 0.538 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.858 4.311 -1.467 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.030 5.163 -0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.318 5.646 -0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.744 2.768 -0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.398 3.990 0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.788 2.443 1.228 1.00 0.00 H new ATOM 377 N ARG A 23 -1.787 2.734 3.440 1.00 0.00 N ATOM 378 CA ARG A 23 -1.701 1.796 4.525 1.00 0.00 C ATOM 379 C ARG A 23 -1.861 0.400 4.019 1.00 0.00 C ATOM 380 O ARG A 23 -2.937 0.024 3.586 1.00 0.00 O ATOM 381 CB ARG A 23 -2.774 2.072 5.584 1.00 0.00 C ATOM 382 CG ARG A 23 -2.759 3.480 6.143 1.00 0.00 C ATOM 383 CD ARG A 23 -3.748 3.634 7.284 1.00 0.00 C ATOM 384 NE ARG A 23 -5.138 3.344 6.897 1.00 0.00 N ATOM 385 CZ ARG A 23 -6.200 3.463 7.713 1.00 0.00 C ATOM 386 NH1 ARG A 23 -6.055 3.933 8.952 1.00 0.00 N ATOM 387 NH2 ARG A 23 -7.400 3.125 7.279 1.00 0.00 N ATOM 0 H ARG A 23 -2.698 2.788 2.984 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.718 1.911 4.982 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.754 1.878 5.149 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.645 1.367 6.406 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.756 3.723 6.494 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.001 4.190 5.352 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.459 2.969 8.098 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.691 4.652 7.669 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.308 3.030 5.941 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.132 4.206 9.289 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.867 4.019 9.563 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.519 2.775 6.328 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.209 3.214 7.894 1.00 0.00 H new ATOM 401 N CYS A 24 -0.817 -0.366 4.055 1.00 0.00 N ATOM 402 CA CYS A 24 -0.913 -1.750 3.680 1.00 0.00 C ATOM 403 C CYS A 24 -1.265 -2.522 4.927 1.00 0.00 C ATOM 404 O CYS A 24 -0.458 -2.642 5.854 1.00 0.00 O ATOM 405 CB CYS A 24 0.411 -2.273 3.120 1.00 0.00 C ATOM 406 SG CYS A 24 1.088 -1.337 1.712 1.00 0.00 S ATOM 0 H CYS A 24 0.114 -0.061 4.340 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.667 -1.868 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.149 -2.275 3.922 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.272 -3.309 2.812 1.00 0.00 H new ATOM 411 N THR A 25 -2.460 -3.000 4.972 1.00 0.00 N ATOM 412 CA THR A 25 -2.950 -3.715 6.096 1.00 0.00 C ATOM 413 C THR A 25 -3.177 -5.130 5.645 1.00 0.00 C ATOM 414 O THR A 25 -4.193 -5.441 5.036 1.00 0.00 O ATOM 415 CB THR A 25 -4.252 -3.075 6.589 1.00 0.00 C ATOM 416 OG1 THR A 25 -4.035 -1.653 6.685 1.00 0.00 O ATOM 417 CG2 THR A 25 -4.644 -3.612 7.958 1.00 0.00 C ATOM 0 H THR A 25 -3.136 -2.902 4.214 1.00 0.00 H new ATOM 0 HA THR A 25 -2.244 -3.693 6.926 1.00 0.00 H new ATOM 0 HB THR A 25 -5.056 -3.309 5.891 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.855 -1.217 6.998 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.571 -3.140 8.282 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.788 -4.691 7.898 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.854 -3.390 8.676 1.00 0.00 H new ATOM 425 N GLU A 26 -2.199 -5.942 5.880 1.00 0.00 N ATOM 426 CA GLU A 26 -2.170 -7.275 5.375 1.00 0.00 C ATOM 427 C GLU A 26 -2.633 -8.241 6.431 1.00 0.00 C ATOM 428 O GLU A 26 -1.814 -8.662 7.266 1.00 0.00 O ATOM 429 CB GLU A 26 -0.750 -7.586 4.927 1.00 0.00 C ATOM 430 CG GLU A 26 -0.197 -6.557 3.946 1.00 0.00 C ATOM 431 CD GLU A 26 -0.970 -6.517 2.651 1.00 0.00 C ATOM 432 OE1 GLU A 26 -1.967 -5.796 2.541 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.578 -7.228 1.726 1.00 0.00 O ATOM 434 OXT GLU A 26 -3.819 -8.565 6.461 1.00 0.00 O ATOM 0 H GLU A 26 -1.383 -5.693 6.439 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.845 -7.374 4.525 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.101 -7.632 5.801 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.729 -8.572 4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.219 -5.570 4.409 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.847 -6.786 3.735 1.00 0.00 H new TER 441 GLU A 26