USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 313 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -1.31 USER MOD Set 1.2: A 30 MET CE :methyl -138:sc= -2.34 (180deg=-2.18!) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0476 (180deg=0) USER MOD Single : A 2 SER OG : rot 49:sc= 0.93 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -18! C(o=-18!,f=-21!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -27:sc= 0.173 USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= -0.0147 (180deg=-0.173) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -120:sc= -1.04 USER MOD Single : A 32 GLN : amide:sc= -0.511 X(o=-0.51,f=-0.17) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.635 -21.034 -20.403 1.00 0.00 N ATOM 2 CA GLY A 1 8.886 -20.968 -18.976 1.00 0.00 C ATOM 3 C GLY A 1 7.653 -21.290 -18.155 1.00 0.00 C ATOM 4 O GLY A 1 6.534 -21.269 -18.668 1.00 0.00 O ATOM 0 H1 GLY A 1 9.181 -21.817 -20.816 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.621 -21.193 -20.570 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.923 -20.139 -20.848 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.683 -21.665 -18.718 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.240 -19.970 -18.718 1.00 0.00 H new ATOM 8 N SER A 2 7.857 -21.589 -16.876 1.00 0.00 N ATOM 9 CA SER A 2 6.752 -21.922 -15.983 1.00 0.00 C ATOM 10 C SER A 2 6.564 -20.839 -14.925 1.00 0.00 C ATOM 11 O SER A 2 7.101 -20.935 -13.821 1.00 0.00 O ATOM 12 CB SER A 2 7.003 -23.272 -15.309 1.00 0.00 C ATOM 13 OG SER A 2 8.187 -23.242 -14.531 1.00 0.00 O ATOM 0 H SER A 2 8.776 -21.608 -16.435 1.00 0.00 H new ATOM 0 HA SER A 2 5.841 -21.985 -16.579 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.154 -23.529 -14.675 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.082 -24.051 -16.067 1.00 0.00 H new ATOM 0 HG SER A 2 8.185 -22.444 -13.962 1.00 0.00 H new ATOM 19 N SER A 3 5.798 -19.810 -15.270 1.00 0.00 N ATOM 20 CA SER A 3 5.541 -18.706 -14.352 1.00 0.00 C ATOM 21 C SER A 3 4.091 -18.721 -13.877 1.00 0.00 C ATOM 22 O SER A 3 3.236 -18.034 -14.434 1.00 0.00 O ATOM 23 CB SER A 3 5.854 -17.370 -15.027 1.00 0.00 C ATOM 24 OG SER A 3 5.755 -16.297 -14.106 1.00 0.00 O ATOM 0 H SER A 3 5.344 -19.717 -16.179 1.00 0.00 H new ATOM 0 HA SER A 3 6.191 -18.828 -13.485 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.858 -17.399 -15.450 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.164 -17.207 -15.855 1.00 0.00 H new ATOM 0 HG SER A 3 5.961 -15.454 -14.562 1.00 0.00 H new ATOM 30 N GLY A 4 3.822 -19.512 -12.842 1.00 0.00 N ATOM 31 CA GLY A 4 2.475 -19.602 -12.309 1.00 0.00 C ATOM 32 C GLY A 4 2.044 -18.331 -11.605 1.00 0.00 C ATOM 33 O GLY A 4 2.809 -17.748 -10.838 1.00 0.00 O ATOM 0 H GLY A 4 4.512 -20.091 -12.364 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.780 -19.818 -13.121 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.419 -20.437 -11.611 1.00 0.00 H new ATOM 37 N SER A 5 0.814 -17.900 -11.867 1.00 0.00 N ATOM 38 CA SER A 5 0.283 -16.686 -11.256 1.00 0.00 C ATOM 39 C SER A 5 -1.159 -16.892 -10.803 1.00 0.00 C ATOM 40 O SER A 5 -2.066 -17.025 -11.624 1.00 0.00 O ATOM 41 CB SER A 5 0.358 -15.519 -12.243 1.00 0.00 C ATOM 42 OG SER A 5 0.040 -14.293 -11.608 1.00 0.00 O ATOM 0 H SER A 5 0.167 -18.373 -12.498 1.00 0.00 H new ATOM 0 HA SER A 5 0.890 -16.453 -10.381 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.360 -15.463 -12.669 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.330 -15.693 -13.070 1.00 0.00 H new ATOM 0 HG SER A 5 0.097 -13.563 -12.259 1.00 0.00 H new ATOM 48 N SER A 6 -1.361 -16.917 -9.489 1.00 0.00 N ATOM 49 CA SER A 6 -2.692 -17.110 -8.925 1.00 0.00 C ATOM 50 C SER A 6 -3.113 -15.899 -8.099 1.00 0.00 C ATOM 51 O SER A 6 -2.295 -15.037 -7.779 1.00 0.00 O ATOM 52 CB SER A 6 -2.723 -18.369 -8.057 1.00 0.00 C ATOM 53 OG SER A 6 -2.080 -18.148 -6.814 1.00 0.00 O ATOM 0 H SER A 6 -0.621 -16.806 -8.796 1.00 0.00 H new ATOM 0 HA SER A 6 -3.395 -17.228 -9.749 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.756 -18.672 -7.887 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.233 -19.189 -8.583 1.00 0.00 H new ATOM 0 HG SER A 6 -2.115 -18.967 -6.277 1.00 0.00 H new ATOM 59 N GLY A 7 -4.396 -15.841 -7.755 1.00 0.00 N ATOM 60 CA GLY A 7 -4.905 -14.732 -6.970 1.00 0.00 C ATOM 61 C GLY A 7 -6.293 -14.303 -7.402 1.00 0.00 C ATOM 62 O GLY A 7 -6.501 -13.159 -7.806 1.00 0.00 O ATOM 0 H GLY A 7 -5.092 -16.543 -8.006 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.927 -15.016 -5.918 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.223 -13.886 -7.058 1.00 0.00 H new ATOM 66 N THR A 8 -7.248 -15.225 -7.319 1.00 0.00 N ATOM 67 CA THR A 8 -8.623 -14.938 -7.707 1.00 0.00 C ATOM 68 C THR A 8 -9.581 -15.165 -6.544 1.00 0.00 C ATOM 69 O THR A 8 -10.039 -16.284 -6.314 1.00 0.00 O ATOM 70 CB THR A 8 -9.063 -15.809 -8.899 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.140 -15.659 -9.983 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.462 -15.426 -9.361 1.00 0.00 C ATOM 0 H THR A 8 -7.094 -16.177 -6.986 1.00 0.00 H new ATOM 0 HA THR A 8 -8.657 -13.889 -8.001 1.00 0.00 H new ATOM 0 HB THR A 8 -9.076 -16.850 -8.575 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.426 -16.217 -10.736 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.752 -16.054 -10.203 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.167 -15.569 -8.542 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.470 -14.380 -9.668 1.00 0.00 H new ATOM 80 N GLY A 9 -9.882 -14.096 -5.813 1.00 0.00 N ATOM 81 CA GLY A 9 -10.786 -14.201 -4.682 1.00 0.00 C ATOM 82 C GLY A 9 -10.675 -13.019 -3.740 1.00 0.00 C ATOM 83 O GLY A 9 -11.264 -11.966 -3.983 1.00 0.00 O ATOM 0 H GLY A 9 -9.516 -13.159 -5.984 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.811 -14.277 -5.046 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.573 -15.119 -4.135 1.00 0.00 H new ATOM 87 N GLU A 10 -9.918 -13.193 -2.661 1.00 0.00 N ATOM 88 CA GLU A 10 -9.735 -12.132 -1.678 1.00 0.00 C ATOM 89 C GLU A 10 -9.377 -10.814 -2.360 1.00 0.00 C ATOM 90 O GLU A 10 -8.415 -10.739 -3.123 1.00 0.00 O ATOM 91 CB GLU A 10 -8.641 -12.515 -0.679 1.00 0.00 C ATOM 92 CG GLU A 10 -8.205 -11.368 0.217 1.00 0.00 C ATOM 93 CD GLU A 10 -7.733 -11.838 1.579 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.076 -12.898 1.645 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.020 -11.146 2.578 1.00 0.00 O ATOM 0 H GLU A 10 -9.422 -14.058 -2.446 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.676 -12.001 -1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.000 -13.335 -0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.775 -12.886 -1.227 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.402 -10.816 -0.271 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.037 -10.675 0.344 1.00 0.00 H new ATOM 102 N ARG A 11 -10.161 -9.778 -2.079 1.00 0.00 N ATOM 103 CA ARG A 11 -9.929 -8.464 -2.665 1.00 0.00 C ATOM 104 C ARG A 11 -8.937 -7.661 -1.828 1.00 0.00 C ATOM 105 O ARG A 11 -9.015 -6.434 -1.762 1.00 0.00 O ATOM 106 CB ARG A 11 -11.247 -7.697 -2.789 1.00 0.00 C ATOM 107 CG ARG A 11 -11.954 -7.483 -1.460 1.00 0.00 C ATOM 108 CD ARG A 11 -13.456 -7.340 -1.646 1.00 0.00 C ATOM 109 NE ARG A 11 -14.198 -7.787 -0.470 1.00 0.00 N ATOM 110 CZ ARG A 11 -15.481 -7.512 -0.262 1.00 0.00 C ATOM 111 NH1 ARG A 11 -16.160 -6.795 -1.146 1.00 0.00 N ATOM 112 NH2 ARG A 11 -16.086 -7.955 0.833 1.00 0.00 N ATOM 0 H ARG A 11 -10.962 -9.824 -1.449 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.505 -8.608 -3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.052 -6.728 -3.247 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.912 -8.240 -3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.747 -8.323 -0.797 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.559 -6.590 -0.976 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.698 -6.298 -1.853 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.770 -7.919 -2.515 1.00 0.00 H new ATOM 0 HE ARG A 11 -13.704 -8.341 0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.698 -6.453 -1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -17.145 -6.585 -0.984 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -15.566 -8.507 1.515 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.071 -7.744 0.992 1.00 0.00 H new ATOM 126 N HIS A 12 -8.007 -8.363 -1.188 1.00 0.00 N ATOM 127 CA HIS A 12 -7.000 -7.716 -0.355 1.00 0.00 C ATOM 128 C HIS A 12 -5.726 -7.448 -1.150 1.00 0.00 C ATOM 129 O HIS A 12 -5.088 -8.375 -1.650 1.00 0.00 O ATOM 130 CB HIS A 12 -6.681 -8.584 0.863 1.00 0.00 C ATOM 131 CG HIS A 12 -6.309 -7.795 2.080 1.00 0.00 C ATOM 132 ND1 HIS A 12 -7.099 -7.734 3.209 1.00 0.00 N ATOM 133 CD2 HIS A 12 -5.222 -7.032 2.343 1.00 0.00 C ATOM 134 CE1 HIS A 12 -6.515 -6.967 4.112 1.00 0.00 C ATOM 135 NE2 HIS A 12 -5.375 -6.528 3.611 1.00 0.00 N ATOM 0 H HIS A 12 -7.930 -9.379 -1.230 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.403 -6.762 -0.017 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.547 -9.205 1.093 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.862 -9.259 0.613 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -7.995 -8.207 3.328 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.389 -6.853 1.679 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.904 -6.738 5.093 1.00 0.00 H new ATOM 143 N TYR A 13 -5.362 -6.176 -1.264 1.00 0.00 N ATOM 144 CA TYR A 13 -4.166 -5.786 -2.002 1.00 0.00 C ATOM 145 C TYR A 13 -3.011 -5.490 -1.050 1.00 0.00 C ATOM 146 O TYR A 13 -3.156 -4.718 -0.103 1.00 0.00 O ATOM 147 CB TYR A 13 -4.454 -4.559 -2.869 1.00 0.00 C ATOM 148 CG TYR A 13 -5.583 -4.765 -3.853 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.881 -4.992 -3.414 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.351 -4.730 -5.223 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.915 -5.181 -4.310 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.380 -4.917 -6.126 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.660 -5.142 -5.665 1.00 0.00 C ATOM 154 OH TYR A 13 -8.688 -5.329 -6.560 1.00 0.00 O ATOM 0 H TYR A 13 -5.878 -5.397 -0.855 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.879 -6.618 -2.645 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.696 -3.716 -2.222 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.550 -4.291 -3.416 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.085 -5.021 -2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.350 -4.554 -5.588 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.918 -5.358 -3.951 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.183 -4.887 -7.187 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.340 -5.270 -7.474 1.00 0.00 H new ATOM 164 N GLU A 14 -1.865 -6.111 -1.310 1.00 0.00 N ATOM 165 CA GLU A 14 -0.684 -5.915 -0.477 1.00 0.00 C ATOM 166 C GLU A 14 0.290 -4.942 -1.134 1.00 0.00 C ATOM 167 O GLU A 14 0.267 -4.748 -2.350 1.00 0.00 O ATOM 168 CB GLU A 14 0.011 -7.253 -0.216 1.00 0.00 C ATOM 169 CG GLU A 14 0.739 -7.311 1.117 1.00 0.00 C ATOM 170 CD GLU A 14 1.047 -8.731 1.552 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.100 -9.541 1.645 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.233 -9.032 1.799 1.00 0.00 O ATOM 0 H GLU A 14 -1.729 -6.754 -2.090 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.008 -5.491 0.474 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.731 -8.051 -0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.723 -7.445 -1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.669 -6.748 1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.131 -6.825 1.880 1.00 0.00 H new ATOM 179 N CYS A 15 1.147 -4.332 -0.322 1.00 0.00 N ATOM 180 CA CYS A 15 2.129 -3.378 -0.822 1.00 0.00 C ATOM 181 C CYS A 15 3.424 -4.086 -1.211 1.00 0.00 C ATOM 182 O CYS A 15 4.131 -4.623 -0.359 1.00 0.00 O ATOM 183 CB CYS A 15 2.417 -2.309 0.234 1.00 0.00 C ATOM 184 SG CYS A 15 3.594 -1.028 -0.306 1.00 0.00 S ATOM 0 H CYS A 15 1.181 -4.482 0.686 1.00 0.00 H new ATOM 0 HA CYS A 15 1.715 -2.899 -1.710 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.479 -1.830 0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.809 -2.793 1.128 1.00 0.00 H new ATOM 189 N SER A 16 3.729 -4.080 -2.505 1.00 0.00 N ATOM 190 CA SER A 16 4.937 -4.723 -3.009 1.00 0.00 C ATOM 191 C SER A 16 6.186 -4.015 -2.491 1.00 0.00 C ATOM 192 O SER A 16 7.306 -4.479 -2.701 1.00 0.00 O ATOM 193 CB SER A 16 4.937 -4.729 -4.538 1.00 0.00 C ATOM 194 OG SER A 16 5.934 -5.600 -5.045 1.00 0.00 O ATOM 0 H SER A 16 3.156 -3.637 -3.223 1.00 0.00 H new ATOM 0 HA SER A 16 4.948 -5.752 -2.649 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.958 -5.040 -4.904 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.110 -3.719 -4.909 1.00 0.00 H new ATOM 0 HG SER A 16 6.664 -5.674 -4.396 1.00 0.00 H new ATOM 200 N GLU A 17 5.982 -2.889 -1.815 1.00 0.00 N ATOM 201 CA GLU A 17 7.092 -2.116 -1.269 1.00 0.00 C ATOM 202 C GLU A 17 7.514 -2.659 0.094 1.00 0.00 C ATOM 203 O GLU A 17 8.697 -2.892 0.343 1.00 0.00 O ATOM 204 CB GLU A 17 6.703 -0.641 -1.145 1.00 0.00 C ATOM 205 CG GLU A 17 7.876 0.312 -1.293 1.00 0.00 C ATOM 206 CD GLU A 17 8.487 0.275 -2.681 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.291 -0.641 -2.951 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.158 1.162 -3.496 1.00 0.00 O ATOM 0 H GLU A 17 5.060 -2.492 -1.632 1.00 0.00 H new ATOM 0 HA GLU A 17 7.936 -2.205 -1.954 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.957 -0.406 -1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.234 -0.478 -0.175 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.545 1.327 -1.073 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.640 0.059 -0.557 1.00 0.00 H new ATOM 215 N CYS A 18 6.537 -2.857 0.973 1.00 0.00 N ATOM 216 CA CYS A 18 6.805 -3.370 2.311 1.00 0.00 C ATOM 217 C CYS A 18 6.095 -4.702 2.535 1.00 0.00 C ATOM 218 O CYS A 18 6.694 -5.665 3.012 1.00 0.00 O ATOM 219 CB CYS A 18 6.359 -2.358 3.368 1.00 0.00 C ATOM 220 SG CYS A 18 4.610 -1.865 3.233 1.00 0.00 S ATOM 0 H CYS A 18 5.553 -2.670 0.782 1.00 0.00 H new ATOM 0 HA CYS A 18 7.879 -3.530 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.531 -2.782 4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.983 -1.468 3.290 1.00 0.00 H new ATOM 225 N GLY A 19 4.813 -4.749 2.185 1.00 0.00 N ATOM 226 CA GLY A 19 4.041 -5.966 2.355 1.00 0.00 C ATOM 227 C GLY A 19 2.760 -5.737 3.132 1.00 0.00 C ATOM 228 O GLY A 19 2.131 -6.686 3.600 1.00 0.00 O ATOM 0 H GLY A 19 4.295 -3.966 1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.799 -6.379 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.648 -6.708 2.873 1.00 0.00 H new ATOM 232 N LYS A 20 2.372 -4.474 3.272 1.00 0.00 N ATOM 233 CA LYS A 20 1.158 -4.122 3.998 1.00 0.00 C ATOM 234 C LYS A 20 -0.084 -4.536 3.215 1.00 0.00 C ATOM 235 O LYS A 20 -0.242 -4.177 2.048 1.00 0.00 O ATOM 236 CB LYS A 20 1.122 -2.617 4.272 1.00 0.00 C ATOM 237 CG LYS A 20 1.887 -2.208 5.519 1.00 0.00 C ATOM 238 CD LYS A 20 1.296 -0.959 6.151 1.00 0.00 C ATOM 239 CE LYS A 20 0.200 -1.304 7.148 1.00 0.00 C ATOM 240 NZ LYS A 20 0.752 -1.904 8.394 1.00 0.00 N ATOM 0 H LYS A 20 2.882 -3.676 2.892 1.00 0.00 H new ATOM 0 HA LYS A 20 1.164 -4.659 4.947 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.536 -2.090 3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.084 -2.299 4.372 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.871 -3.025 6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.931 -2.028 5.264 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.083 -0.397 6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.891 -0.313 5.372 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.361 -0.403 7.397 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.502 -2.001 6.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.030 -1.875 9.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.024 -2.891 8.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.588 -1.365 8.698 1.00 0.00 H new ATOM 254 N ALA A 21 -0.962 -5.293 3.864 1.00 0.00 N ATOM 255 CA ALA A 21 -2.191 -5.752 3.229 1.00 0.00 C ATOM 256 C ALA A 21 -3.339 -4.783 3.489 1.00 0.00 C ATOM 257 O ALA A 21 -3.491 -4.267 4.596 1.00 0.00 O ATOM 258 CB ALA A 21 -2.552 -7.145 3.725 1.00 0.00 C ATOM 0 H ALA A 21 -0.845 -5.601 4.829 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.021 -5.793 2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.472 -7.476 3.243 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.746 -7.838 3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.697 -7.120 4.805 1.00 0.00 H new ATOM 264 N PHE A 22 -4.144 -4.538 2.460 1.00 0.00 N ATOM 265 CA PHE A 22 -5.278 -3.628 2.577 1.00 0.00 C ATOM 266 C PHE A 22 -6.541 -4.255 1.994 1.00 0.00 C ATOM 267 O PHE A 22 -6.471 -5.153 1.156 1.00 0.00 O ATOM 268 CB PHE A 22 -4.975 -2.308 1.865 1.00 0.00 C ATOM 269 CG PHE A 22 -3.820 -1.556 2.463 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.006 -0.735 3.563 1.00 0.00 C ATOM 271 CD2 PHE A 22 -2.549 -1.670 1.924 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.946 -0.042 4.116 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.485 -0.980 2.473 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.683 -0.164 3.569 1.00 0.00 C ATOM 0 H PHE A 22 -4.032 -4.956 1.537 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.447 -3.432 3.636 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.762 -2.511 0.816 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.863 -1.677 1.894 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.991 -0.635 3.994 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.388 -2.305 1.065 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.105 0.594 4.974 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.499 -1.079 2.045 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.853 0.378 3.998 1.00 0.00 H new ATOM 284 N ALA A 23 -7.695 -3.774 2.444 1.00 0.00 N ATOM 285 CA ALA A 23 -8.974 -4.285 1.966 1.00 0.00 C ATOM 286 C ALA A 23 -9.368 -3.632 0.645 1.00 0.00 C ATOM 287 O ALA A 23 -9.972 -4.270 -0.217 1.00 0.00 O ATOM 288 CB ALA A 23 -10.056 -4.060 3.012 1.00 0.00 C ATOM 0 H ALA A 23 -7.771 -3.031 3.139 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.868 -5.356 1.793 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.006 -4.446 2.642 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.787 -4.579 3.932 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.152 -2.993 3.213 1.00 0.00 H new ATOM 294 N ARG A 24 -9.022 -2.358 0.495 1.00 0.00 N ATOM 295 CA ARG A 24 -9.342 -1.619 -0.721 1.00 0.00 C ATOM 296 C ARG A 24 -8.080 -1.328 -1.528 1.00 0.00 C ATOM 297 O ARG A 24 -7.002 -1.129 -0.966 1.00 0.00 O ATOM 298 CB ARG A 24 -10.052 -0.308 -0.374 1.00 0.00 C ATOM 299 CG ARG A 24 -11.144 -0.466 0.672 1.00 0.00 C ATOM 300 CD ARG A 24 -10.611 -0.221 2.075 1.00 0.00 C ATOM 301 NE ARG A 24 -11.513 -0.737 3.101 1.00 0.00 N ATOM 302 CZ ARG A 24 -12.645 -0.137 3.453 1.00 0.00 C ATOM 303 NH1 ARG A 24 -13.011 0.994 2.865 1.00 0.00 N ATOM 304 NH2 ARG A 24 -13.413 -0.668 4.396 1.00 0.00 N ATOM 0 H ARG A 24 -8.521 -1.816 1.199 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.006 -2.235 -1.327 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.316 0.410 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.487 0.111 -1.281 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.954 0.232 0.462 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.565 -1.470 0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.635 -0.694 2.180 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.465 0.849 2.226 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.260 -1.605 3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.423 1.406 2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.881 1.452 3.137 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.134 -1.537 4.851 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.282 -0.207 4.666 1.00 0.00 H new ATOM 318 N LYS A 25 -8.221 -1.305 -2.849 1.00 0.00 N ATOM 319 CA LYS A 25 -7.094 -1.038 -3.734 1.00 0.00 C ATOM 320 C LYS A 25 -6.517 0.351 -3.478 1.00 0.00 C ATOM 321 O LYS A 25 -5.352 0.491 -3.106 1.00 0.00 O ATOM 322 CB LYS A 25 -7.528 -1.159 -5.197 1.00 0.00 C ATOM 323 CG LYS A 25 -6.465 -0.713 -6.186 1.00 0.00 C ATOM 324 CD LYS A 25 -5.343 -1.732 -6.295 1.00 0.00 C ATOM 325 CE LYS A 25 -4.185 -1.199 -7.126 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.986 -2.077 -7.034 1.00 0.00 N ATOM 0 H LYS A 25 -9.105 -1.468 -3.330 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.320 -1.777 -3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.793 -2.196 -5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.428 -0.564 -5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.918 -0.563 -7.166 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.056 0.248 -5.874 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.988 -1.992 -5.298 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.725 -2.648 -6.746 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.494 -1.115 -8.168 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.927 -0.195 -6.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.219 -1.680 -7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.675 -2.137 -6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.225 -3.028 -7.381 1.00 0.00 H new ATOM 340 N SER A 26 -7.341 1.375 -3.677 1.00 0.00 N ATOM 341 CA SER A 26 -6.912 2.753 -3.470 1.00 0.00 C ATOM 342 C SER A 26 -6.214 2.907 -2.122 1.00 0.00 C ATOM 343 O SER A 26 -5.112 3.451 -2.038 1.00 0.00 O ATOM 344 CB SER A 26 -8.111 3.700 -3.547 1.00 0.00 C ATOM 345 OG SER A 26 -7.725 4.972 -4.039 1.00 0.00 O ATOM 0 H SER A 26 -8.309 1.276 -3.981 1.00 0.00 H new ATOM 0 HA SER A 26 -6.204 3.010 -4.258 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.875 3.272 -4.196 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.557 3.809 -2.558 1.00 0.00 H new ATOM 0 HG SER A 26 -8.509 5.558 -4.080 1.00 0.00 H new ATOM 351 N THR A 27 -6.863 2.424 -1.067 1.00 0.00 N ATOM 352 CA THR A 27 -6.307 2.509 0.277 1.00 0.00 C ATOM 353 C THR A 27 -4.810 2.220 0.273 1.00 0.00 C ATOM 354 O THR A 27 -4.039 2.878 0.972 1.00 0.00 O ATOM 355 CB THR A 27 -7.005 1.526 1.236 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.382 1.887 1.392 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.321 1.518 2.595 1.00 0.00 C ATOM 0 H THR A 27 -7.775 1.970 -1.118 1.00 0.00 H new ATOM 0 HA THR A 27 -6.476 3.528 0.625 1.00 0.00 H new ATOM 0 HB THR A 27 -6.938 0.526 0.807 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.565 2.079 2.335 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.831 0.817 3.255 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.281 1.214 2.477 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.360 2.518 3.028 1.00 0.00 H new ATOM 365 N LEU A 28 -4.405 1.234 -0.520 1.00 0.00 N ATOM 366 CA LEU A 28 -2.999 0.859 -0.617 1.00 0.00 C ATOM 367 C LEU A 28 -2.188 1.956 -1.299 1.00 0.00 C ATOM 368 O LEU A 28 -1.030 2.191 -0.953 1.00 0.00 O ATOM 369 CB LEU A 28 -2.853 -0.454 -1.388 1.00 0.00 C ATOM 370 CG LEU A 28 -1.459 -0.757 -1.940 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.462 -0.929 -0.804 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.491 -2.000 -2.816 1.00 0.00 C ATOM 0 H LEU A 28 -5.030 0.680 -1.105 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.614 0.724 0.394 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.148 -1.272 -0.731 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.557 -0.444 -2.220 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.140 0.086 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.524 -1.144 -1.215 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.418 -0.012 -0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.777 -1.754 -0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.491 -2.200 -3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.831 -2.852 -2.227 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.174 -1.840 -3.650 1.00 0.00 H new ATOM 384 N ILE A 29 -2.805 2.625 -2.267 1.00 0.00 N ATOM 385 CA ILE A 29 -2.141 3.699 -2.995 1.00 0.00 C ATOM 386 C ILE A 29 -1.753 4.839 -2.059 1.00 0.00 C ATOM 387 O ILE A 29 -0.622 5.323 -2.090 1.00 0.00 O ATOM 388 CB ILE A 29 -3.036 4.255 -4.118 1.00 0.00 C ATOM 389 CG1 ILE A 29 -3.006 3.324 -5.332 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.589 5.656 -4.508 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.984 2.173 -5.235 1.00 0.00 C ATOM 0 H ILE A 29 -3.763 2.442 -2.565 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.241 3.271 -3.437 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.061 4.311 -3.751 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.226 3.903 -6.229 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.998 2.925 -5.449 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.232 6.035 -5.303 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.657 6.314 -3.642 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.558 5.624 -4.859 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.908 1.555 -6.129 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.751 1.571 -4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.998 2.563 -5.149 1.00 0.00 H new ATOM 403 N MET A 30 -2.698 5.262 -1.226 1.00 0.00 N ATOM 404 CA MET A 30 -2.454 6.343 -0.279 1.00 0.00 C ATOM 405 C MET A 30 -1.315 5.986 0.671 1.00 0.00 C ATOM 406 O MET A 30 -0.527 6.848 1.063 1.00 0.00 O ATOM 407 CB MET A 30 -3.723 6.647 0.519 1.00 0.00 C ATOM 408 CG MET A 30 -4.975 6.733 -0.339 1.00 0.00 C ATOM 409 SD MET A 30 -4.676 7.536 -1.925 1.00 0.00 S ATOM 410 CE MET A 30 -5.697 6.538 -3.007 1.00 0.00 C ATOM 0 H MET A 30 -3.640 4.872 -1.188 1.00 0.00 H new ATOM 0 HA MET A 30 -2.168 7.230 -0.844 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.862 5.873 1.273 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.591 7.590 1.050 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.362 5.729 -0.512 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.745 7.282 0.203 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.160 6.342 -3.935 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.931 5.593 -2.517 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.622 7.071 -3.228 1.00 0.00 H new ATOM 420 N HIS A 31 -1.234 4.711 1.039 1.00 0.00 N ATOM 421 CA HIS A 31 -0.191 4.241 1.943 1.00 0.00 C ATOM 422 C HIS A 31 1.175 4.286 1.266 1.00 0.00 C ATOM 423 O HIS A 31 2.154 4.747 1.854 1.00 0.00 O ATOM 424 CB HIS A 31 -0.496 2.817 2.411 1.00 0.00 C ATOM 425 CG HIS A 31 0.729 2.019 2.736 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.186 1.834 4.024 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.593 1.355 1.933 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.278 1.091 3.999 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.546 0.787 2.742 1.00 0.00 N ATOM 0 H HIS A 31 -1.878 3.985 0.725 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.169 4.903 2.809 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.135 2.862 3.293 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.061 2.301 1.634 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.749 2.212 4.865 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.542 1.285 0.856 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.854 0.784 4.860 1.00 0.00 H new ATOM 437 N GLN A 32 1.234 3.803 0.029 1.00 0.00 N ATOM 438 CA GLN A 32 2.481 3.787 -0.726 1.00 0.00 C ATOM 439 C GLN A 32 3.159 5.153 -0.687 1.00 0.00 C ATOM 440 O GLN A 32 4.385 5.250 -0.742 1.00 0.00 O ATOM 441 CB GLN A 32 2.219 3.376 -2.176 1.00 0.00 C ATOM 442 CG GLN A 32 1.870 1.905 -2.338 1.00 0.00 C ATOM 443 CD GLN A 32 2.071 1.411 -3.757 1.00 0.00 C ATOM 444 OE1 GLN A 32 3.147 1.569 -4.335 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.034 0.808 -4.326 1.00 0.00 N ATOM 0 H GLN A 32 0.433 3.418 -0.471 1.00 0.00 H new ATOM 0 HA GLN A 32 3.147 3.058 -0.264 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.404 3.980 -2.575 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.103 3.599 -2.774 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.485 1.313 -1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.832 1.747 -2.046 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.161 0.699 -3.810 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.110 0.454 -5.280 1.00 0.00 H new ATOM 454 N ARG A 33 2.353 6.205 -0.591 1.00 0.00 N ATOM 455 CA ARG A 33 2.875 7.565 -0.546 1.00 0.00 C ATOM 456 C ARG A 33 3.917 7.712 0.559 1.00 0.00 C ATOM 457 O ARG A 33 4.848 8.509 0.446 1.00 0.00 O ATOM 458 CB ARG A 33 1.738 8.564 -0.324 1.00 0.00 C ATOM 459 CG ARG A 33 0.590 8.409 -1.309 1.00 0.00 C ATOM 460 CD ARG A 33 -0.565 9.338 -0.970 1.00 0.00 C ATOM 461 NE ARG A 33 -0.813 9.400 0.468 1.00 0.00 N ATOM 462 CZ ARG A 33 -1.425 10.417 1.065 1.00 0.00 C ATOM 463 NH1 ARG A 33 -1.849 11.451 0.352 1.00 0.00 N ATOM 464 NH2 ARG A 33 -1.614 10.400 2.378 1.00 0.00 N ATOM 0 H ARG A 33 1.336 6.142 -0.543 1.00 0.00 H new ATOM 0 HA ARG A 33 3.353 7.775 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.355 8.446 0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.135 9.576 -0.398 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.944 8.620 -2.318 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.241 7.376 -1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.347 10.338 -1.344 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.466 8.997 -1.479 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.499 8.620 1.045 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.706 11.467 -0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.319 12.230 0.813 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.289 9.606 2.930 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.084 11.181 2.836 1.00 0.00 H new ATOM 478 N ILE A 34 3.753 6.937 1.626 1.00 0.00 N ATOM 479 CA ILE A 34 4.679 6.980 2.751 1.00 0.00 C ATOM 480 C ILE A 34 6.090 6.596 2.316 1.00 0.00 C ATOM 481 O ILE A 34 7.075 7.130 2.826 1.00 0.00 O ATOM 482 CB ILE A 34 4.231 6.041 3.886 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.629 4.598 3.570 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.728 6.147 4.099 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.250 3.615 4.657 1.00 0.00 C ATOM 0 H ILE A 34 2.987 6.272 1.735 1.00 0.00 H new ATOM 0 HA ILE A 34 4.681 8.006 3.119 1.00 0.00 H new ATOM 0 HB ILE A 34 4.731 6.343 4.806 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.155 4.295 2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.706 4.553 3.410 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.427 5.477 4.904 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.469 7.172 4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.210 5.867 3.182 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.562 2.612 4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.745 3.893 5.588 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.170 3.631 4.801 1.00 0.00 H new ATOM 497 N HIS A 35 6.179 5.669 1.368 1.00 0.00 N ATOM 498 CA HIS A 35 7.470 5.215 0.862 1.00 0.00 C ATOM 499 C HIS A 35 8.115 6.283 -0.016 1.00 0.00 C ATOM 500 O HIS A 35 9.312 6.553 0.094 1.00 0.00 O ATOM 501 CB HIS A 35 7.303 3.918 0.069 1.00 0.00 C ATOM 502 CG HIS A 35 6.832 2.764 0.899 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.546 2.266 1.969 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.711 2.011 0.813 1.00 0.00 C ATOM 505 CE1 HIS A 35 6.885 1.255 2.504 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.768 1.080 1.821 1.00 0.00 N ATOM 0 H HIS A 35 5.373 5.218 0.935 1.00 0.00 H new ATOM 0 HA HIS A 35 8.122 5.029 1.715 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.593 4.086 -0.741 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.256 3.658 -0.392 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.444 2.623 2.296 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.919 2.122 0.087 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.204 0.671 3.355 1.00 0.00 H new ATOM 514 N THR A 36 7.315 6.888 -0.888 1.00 0.00 N ATOM 515 CA THR A 36 7.809 7.924 -1.786 1.00 0.00 C ATOM 516 C THR A 36 7.504 9.315 -1.240 1.00 0.00 C ATOM 517 O THR A 36 6.343 9.693 -1.090 1.00 0.00 O ATOM 518 CB THR A 36 7.192 7.790 -3.191 1.00 0.00 C ATOM 519 OG1 THR A 36 7.736 8.789 -4.062 1.00 0.00 O ATOM 520 CG2 THR A 36 5.678 7.930 -3.134 1.00 0.00 C ATOM 0 H THR A 36 6.322 6.678 -0.991 1.00 0.00 H new ATOM 0 HA THR A 36 8.889 7.793 -1.857 1.00 0.00 H new ATOM 0 HB THR A 36 7.435 6.800 -3.577 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.340 8.696 -4.954 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.265 7.832 -4.138 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.264 7.151 -2.494 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.418 8.908 -2.729 1.00 0.00 H new ATOM 528 N GLY A 37 8.556 10.074 -0.946 1.00 0.00 N ATOM 529 CA GLY A 37 8.379 11.415 -0.421 1.00 0.00 C ATOM 530 C GLY A 37 9.643 12.246 -0.517 1.00 0.00 C ATOM 531 O GLY A 37 10.012 12.937 0.432 1.00 0.00 O ATOM 0 H GLY A 37 9.527 9.784 -1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.578 11.913 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.065 11.356 0.621 1.00 0.00 H new ATOM 535 N GLU A 38 10.308 12.178 -1.666 1.00 0.00 N ATOM 536 CA GLU A 38 11.539 12.930 -1.881 1.00 0.00 C ATOM 537 C GLU A 38 11.444 13.781 -3.144 1.00 0.00 C ATOM 538 O GLU A 38 12.067 13.477 -4.161 1.00 0.00 O ATOM 539 CB GLU A 38 12.732 11.978 -1.984 1.00 0.00 C ATOM 540 CG GLU A 38 12.416 10.682 -2.712 1.00 0.00 C ATOM 541 CD GLU A 38 13.654 10.013 -3.277 1.00 0.00 C ATOM 542 OE1 GLU A 38 14.453 10.707 -3.940 1.00 0.00 O ATOM 543 OE2 GLU A 38 13.824 8.796 -3.055 1.00 0.00 O ATOM 0 H GLU A 38 10.015 11.611 -2.462 1.00 0.00 H new ATOM 0 HA GLU A 38 11.683 13.592 -1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.547 12.485 -2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.087 11.744 -0.980 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.918 9.997 -2.026 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.716 10.886 -3.522 1.00 0.00 H new ATOM 550 N LYS A 39 10.658 14.850 -3.071 1.00 0.00 N ATOM 551 CA LYS A 39 10.480 15.748 -4.207 1.00 0.00 C ATOM 552 C LYS A 39 11.359 16.986 -4.065 1.00 0.00 C ATOM 553 O LYS A 39 11.547 17.522 -2.973 1.00 0.00 O ATOM 554 CB LYS A 39 9.012 16.163 -4.329 1.00 0.00 C ATOM 555 CG LYS A 39 8.101 15.046 -4.808 1.00 0.00 C ATOM 556 CD LYS A 39 8.096 14.941 -6.323 1.00 0.00 C ATOM 557 CE LYS A 39 7.238 16.027 -6.954 1.00 0.00 C ATOM 558 NZ LYS A 39 5.805 15.631 -7.024 1.00 0.00 N ATOM 0 H LYS A 39 10.134 15.116 -2.237 1.00 0.00 H new ATOM 0 HA LYS A 39 10.777 15.215 -5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.661 16.516 -3.359 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.937 17.003 -5.020 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.428 14.099 -4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.087 15.225 -4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.117 15.019 -6.698 1.00 0.00 H new ATOM 0 HD3 LYS A 39 7.721 13.961 -6.620 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.333 16.946 -6.376 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.605 16.242 -7.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.254 16.398 -7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.711 14.768 -7.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 5.447 15.450 -6.064 1.00 0.00 H new ATOM 572 N PRO A 40 11.912 17.453 -5.195 1.00 0.00 N ATOM 573 CA PRO A 40 12.779 18.634 -5.222 1.00 0.00 C ATOM 574 C PRO A 40 12.012 19.923 -4.949 1.00 0.00 C ATOM 575 O PRO A 40 10.789 19.970 -5.085 1.00 0.00 O ATOM 576 CB PRO A 40 13.334 18.634 -6.649 1.00 0.00 C ATOM 577 CG PRO A 40 12.314 17.901 -7.451 1.00 0.00 C ATOM 578 CD PRO A 40 11.732 16.863 -6.532 1.00 0.00 C ATOM 0 HA PRO A 40 13.548 18.593 -4.451 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.474 19.649 -7.019 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.305 18.140 -6.696 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.541 18.579 -7.813 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.766 17.437 -8.327 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.681 16.676 -6.751 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.251 15.909 -6.623 1.00 0.00 H new ATOM 586 N SER A 41 12.737 20.968 -4.562 1.00 0.00 N ATOM 587 CA SER A 41 12.124 22.257 -4.266 1.00 0.00 C ATOM 588 C SER A 41 12.293 23.220 -5.436 1.00 0.00 C ATOM 589 O SER A 41 13.159 24.093 -5.416 1.00 0.00 O ATOM 590 CB SER A 41 12.738 22.860 -3.001 1.00 0.00 C ATOM 591 OG SER A 41 11.956 23.938 -2.518 1.00 0.00 O ATOM 0 H SER A 41 13.750 20.947 -4.446 1.00 0.00 H new ATOM 0 HA SER A 41 11.059 22.095 -4.102 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.820 22.093 -2.231 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.749 23.207 -3.214 1.00 0.00 H new ATOM 0 HG SER A 41 12.369 24.305 -1.708 1.00 0.00 H new ATOM 597 N GLY A 42 11.457 23.055 -6.457 1.00 0.00 N ATOM 598 CA GLY A 42 11.529 23.916 -7.623 1.00 0.00 C ATOM 599 C GLY A 42 10.448 24.978 -7.628 1.00 0.00 C ATOM 600 O GLY A 42 10.626 26.078 -7.104 1.00 0.00 O ATOM 0 H GLY A 42 10.731 22.340 -6.497 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.507 24.397 -7.656 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.442 23.309 -8.524 1.00 0.00 H new ATOM 604 N PRO A 43 9.296 24.652 -8.232 1.00 0.00 N ATOM 605 CA PRO A 43 8.159 25.573 -8.318 1.00 0.00 C ATOM 606 C PRO A 43 7.496 25.805 -6.964 1.00 0.00 C ATOM 607 O PRO A 43 6.534 25.125 -6.609 1.00 0.00 O ATOM 608 CB PRO A 43 7.195 24.859 -9.270 1.00 0.00 C ATOM 609 CG PRO A 43 7.534 23.414 -9.138 1.00 0.00 C ATOM 610 CD PRO A 43 9.014 23.358 -8.877 1.00 0.00 C ATOM 0 HA PRO A 43 8.462 26.563 -8.659 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.157 25.049 -8.998 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.324 25.204 -10.296 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.976 22.955 -8.322 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.277 22.868 -10.046 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.277 22.521 -8.230 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.581 23.237 -9.800 1.00 0.00 H new ATOM 618 N SER A 44 8.018 26.769 -6.213 1.00 0.00 N ATOM 619 CA SER A 44 7.479 27.089 -4.896 1.00 0.00 C ATOM 620 C SER A 44 6.014 27.503 -4.995 1.00 0.00 C ATOM 621 O SER A 44 5.699 28.618 -5.408 1.00 0.00 O ATOM 622 CB SER A 44 8.295 28.208 -4.246 1.00 0.00 C ATOM 623 OG SER A 44 9.485 27.702 -3.668 1.00 0.00 O ATOM 0 H SER A 44 8.814 27.342 -6.494 1.00 0.00 H new ATOM 0 HA SER A 44 7.544 26.195 -4.276 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.542 28.963 -4.993 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.696 28.701 -3.480 1.00 0.00 H new ATOM 0 HG SER A 44 9.989 28.437 -3.261 1.00 0.00 H new ATOM 629 N SER A 45 5.122 26.595 -4.612 1.00 0.00 N ATOM 630 CA SER A 45 3.690 26.862 -4.660 1.00 0.00 C ATOM 631 C SER A 45 3.378 28.250 -4.108 1.00 0.00 C ATOM 632 O SER A 45 4.175 28.833 -3.375 1.00 0.00 O ATOM 633 CB SER A 45 2.924 25.802 -3.866 1.00 0.00 C ATOM 634 OG SER A 45 3.188 25.914 -2.479 1.00 0.00 O ATOM 0 H SER A 45 5.366 25.668 -4.265 1.00 0.00 H new ATOM 0 HA SER A 45 3.374 26.824 -5.702 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.854 25.911 -4.046 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.206 24.808 -4.214 1.00 0.00 H new ATOM 0 HG SER A 45 2.685 25.227 -1.994 1.00 0.00 H new ATOM 640 N GLY A 46 2.210 28.774 -4.468 1.00 0.00 N ATOM 641 CA GLY A 46 1.811 30.089 -4.001 1.00 0.00 C ATOM 642 C GLY A 46 0.387 30.114 -3.484 1.00 0.00 C ATOM 643 O GLY A 46 -0.489 30.644 -4.168 1.00 0.00 O ATOM 0 H GLY A 46 1.533 28.311 -5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.487 30.410 -3.209 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.911 30.806 -4.816 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.202 -0.095 1.809 1.00 0.00 ZN