USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 310 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 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 38:sc= 0.39 USER MOD Single : A 14 LYS NZ :NH3+ -160:sc= -0.0569 (180deg=-0.346) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 25:sc= 0.121 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.529 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -2 F(o=-3!,f=-2) USER MOD Single : A 33 ASN : amide:sc= -4.14! C(o=-4.1!,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ -160:sc= -0.0688 (180deg=-0.415) USER MOD Single : A 41 SER OG : rot -58:sc= 0.843 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 -17.435 17.541 -22.497 1.00 0.00 N ATOM 2 CA GLY A 1 -17.250 16.565 -21.439 1.00 0.00 C ATOM 3 C GLY A 1 -18.537 16.263 -20.698 1.00 0.00 C ATOM 4 O GLY A 1 -19.039 17.098 -19.946 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.527 17.713 -22.973 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.124 17.179 -23.187 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.787 18.431 -22.090 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.854 15.643 -21.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.506 16.935 -20.733 1.00 0.00 H new ATOM 8 N SER A 2 -19.074 15.066 -20.911 1.00 0.00 N ATOM 9 CA SER A 2 -20.314 14.657 -20.261 1.00 0.00 C ATOM 10 C SER A 2 -20.045 14.153 -18.846 1.00 0.00 C ATOM 11 O SER A 2 -20.555 13.109 -18.441 1.00 0.00 O ATOM 12 CB SER A 2 -21.009 13.568 -21.080 1.00 0.00 C ATOM 13 OG SER A 2 -21.737 14.127 -22.159 1.00 0.00 O ATOM 0 H SER A 2 -18.670 14.362 -21.529 1.00 0.00 H new ATOM 0 HA SER A 2 -20.967 15.527 -20.200 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.267 12.867 -21.462 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.683 13.000 -20.438 1.00 0.00 H new ATOM 0 HG SER A 2 -22.170 13.410 -22.668 1.00 0.00 H new ATOM 19 N SER A 3 -19.240 14.903 -18.100 1.00 0.00 N ATOM 20 CA SER A 3 -18.899 14.531 -16.732 1.00 0.00 C ATOM 21 C SER A 3 -18.277 15.708 -15.988 1.00 0.00 C ATOM 22 O SER A 3 -17.326 16.325 -16.464 1.00 0.00 O ATOM 23 CB SER A 3 -17.934 13.344 -16.729 1.00 0.00 C ATOM 24 OG SER A 3 -17.871 12.740 -15.448 1.00 0.00 O ATOM 0 H SER A 3 -18.812 15.772 -18.420 1.00 0.00 H new ATOM 0 HA SER A 3 -19.818 14.245 -16.220 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.256 12.608 -17.466 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.940 13.679 -17.026 1.00 0.00 H new ATOM 0 HG SER A 3 -17.249 11.983 -15.473 1.00 0.00 H new ATOM 30 N GLY A 4 -18.824 16.014 -14.815 1.00 0.00 N ATOM 31 CA GLY A 4 -18.311 17.116 -14.022 1.00 0.00 C ATOM 32 C GLY A 4 -18.040 16.720 -12.585 1.00 0.00 C ATOM 33 O GLY A 4 -18.903 16.866 -11.720 1.00 0.00 O ATOM 0 H GLY A 4 -19.613 15.518 -14.400 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.390 17.486 -14.473 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.028 17.937 -14.040 1.00 0.00 H new ATOM 37 N SER A 5 -16.837 16.216 -12.328 1.00 0.00 N ATOM 38 CA SER A 5 -16.456 15.792 -10.986 1.00 0.00 C ATOM 39 C SER A 5 -15.315 16.651 -10.449 1.00 0.00 C ATOM 40 O SER A 5 -14.289 16.822 -11.107 1.00 0.00 O ATOM 41 CB SER A 5 -16.042 14.319 -10.992 1.00 0.00 C ATOM 42 OG SER A 5 -15.853 13.838 -9.672 1.00 0.00 O ATOM 0 H SER A 5 -16.109 16.091 -13.032 1.00 0.00 H new ATOM 0 HA SER A 5 -17.320 15.916 -10.333 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.806 13.725 -11.493 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.121 14.199 -11.562 1.00 0.00 H new ATOM 0 HG SER A 5 -15.591 12.894 -9.702 1.00 0.00 H new ATOM 48 N SER A 6 -15.502 17.187 -9.247 1.00 0.00 N ATOM 49 CA SER A 6 -14.490 18.031 -8.621 1.00 0.00 C ATOM 50 C SER A 6 -14.492 17.849 -7.107 1.00 0.00 C ATOM 51 O SER A 6 -15.502 17.467 -6.517 1.00 0.00 O ATOM 52 CB SER A 6 -14.735 19.501 -8.970 1.00 0.00 C ATOM 53 OG SER A 6 -14.403 19.766 -10.322 1.00 0.00 O ATOM 0 H SER A 6 -16.344 17.052 -8.687 1.00 0.00 H new ATOM 0 HA SER A 6 -13.514 17.731 -9.004 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.781 19.750 -8.794 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.141 20.138 -8.315 1.00 0.00 H new ATOM 0 HG SER A 6 -14.570 20.711 -10.521 1.00 0.00 H new ATOM 59 N GLY A 7 -13.352 18.126 -6.482 1.00 0.00 N ATOM 60 CA GLY A 7 -13.242 17.988 -5.041 1.00 0.00 C ATOM 61 C GLY A 7 -12.205 16.959 -4.635 1.00 0.00 C ATOM 62 O GLY A 7 -11.971 15.987 -5.353 1.00 0.00 O ATOM 0 H GLY A 7 -12.502 18.444 -6.948 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.982 18.953 -4.605 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.211 17.704 -4.631 1.00 0.00 H new ATOM 66 N MET A 8 -11.581 17.175 -3.482 1.00 0.00 N ATOM 67 CA MET A 8 -10.563 16.258 -2.982 1.00 0.00 C ATOM 68 C MET A 8 -9.707 15.720 -4.125 1.00 0.00 C ATOM 69 O MET A 8 -9.401 14.530 -4.177 1.00 0.00 O ATOM 70 CB MET A 8 -11.215 15.098 -2.228 1.00 0.00 C ATOM 71 CG MET A 8 -11.551 15.425 -0.782 1.00 0.00 C ATOM 72 SD MET A 8 -13.144 16.253 -0.610 1.00 0.00 S ATOM 73 CE MET A 8 -12.904 17.129 0.934 1.00 0.00 C ATOM 0 H MET A 8 -11.762 17.976 -2.877 1.00 0.00 H new ATOM 0 HA MET A 8 -9.919 16.809 -2.297 1.00 0.00 H new ATOM 0 HB2 MET A 8 -12.128 14.805 -2.747 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.545 14.238 -2.251 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.559 14.505 -0.198 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.769 16.060 -0.366 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.806 17.691 1.178 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.696 16.414 1.730 1.00 0.00 H new ATOM 0 HE3 MET A 8 -12.064 17.816 0.836 1.00 0.00 H new ATOM 83 N GLY A 9 -9.325 16.606 -5.040 1.00 0.00 N ATOM 84 CA GLY A 9 -8.509 16.200 -6.170 1.00 0.00 C ATOM 85 C GLY A 9 -9.235 15.245 -7.096 1.00 0.00 C ATOM 86 O GLY A 9 -10.424 14.980 -6.916 1.00 0.00 O ATOM 0 H GLY A 9 -9.566 17.597 -5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.205 17.084 -6.731 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.598 15.725 -5.805 1.00 0.00 H new ATOM 90 N GLU A 10 -8.520 14.728 -8.090 1.00 0.00 N ATOM 91 CA GLU A 10 -9.106 13.799 -9.049 1.00 0.00 C ATOM 92 C GLU A 10 -8.395 12.450 -9.003 1.00 0.00 C ATOM 93 O GLU A 10 -8.927 11.438 -9.460 1.00 0.00 O ATOM 94 CB GLU A 10 -9.033 14.378 -10.464 1.00 0.00 C ATOM 95 CG GLU A 10 -10.174 13.934 -11.363 1.00 0.00 C ATOM 96 CD GLU A 10 -11.518 13.971 -10.661 1.00 0.00 C ATOM 97 OE1 GLU A 10 -12.117 15.065 -10.586 1.00 0.00 O ATOM 98 OE2 GLU A 10 -11.971 12.908 -10.187 1.00 0.00 O ATOM 0 H GLU A 10 -7.535 14.937 -8.252 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.151 13.649 -8.779 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.032 15.466 -10.403 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.087 14.084 -10.919 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.210 14.577 -12.243 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.980 12.921 -11.716 1.00 0.00 H new ATOM 105 N LYS A 11 -7.188 12.442 -8.447 1.00 0.00 N ATOM 106 CA LYS A 11 -6.402 11.219 -8.340 1.00 0.00 C ATOM 107 C LYS A 11 -7.257 10.067 -7.821 1.00 0.00 C ATOM 108 O LYS A 11 -7.939 10.194 -6.804 1.00 0.00 O ATOM 109 CB LYS A 11 -5.205 11.437 -7.411 1.00 0.00 C ATOM 110 CG LYS A 11 -5.588 11.581 -5.949 1.00 0.00 C ATOM 111 CD LYS A 11 -4.361 11.720 -5.062 1.00 0.00 C ATOM 112 CE LYS A 11 -3.802 13.134 -5.101 1.00 0.00 C ATOM 113 NZ LYS A 11 -2.672 13.310 -4.148 1.00 0.00 N ATOM 0 H LYS A 11 -6.733 13.270 -8.063 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.040 10.961 -9.335 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.516 10.599 -7.517 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.669 12.332 -7.727 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.229 12.454 -5.824 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.168 10.712 -5.636 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.621 11.459 -4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.595 11.016 -5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.464 13.363 -6.112 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.593 13.844 -4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.319 14.287 -4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.000 13.116 -3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.906 12.650 -4.392 1.00 0.00 H new ATOM 127 N THR A 12 -7.216 8.941 -8.527 1.00 0.00 N ATOM 128 CA THR A 12 -7.986 7.766 -8.138 1.00 0.00 C ATOM 129 C THR A 12 -7.354 6.490 -8.681 1.00 0.00 C ATOM 130 O THR A 12 -7.368 6.243 -9.887 1.00 0.00 O ATOM 131 CB THR A 12 -9.441 7.858 -8.637 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.460 8.145 -10.040 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.204 8.936 -7.883 1.00 0.00 C ATOM 0 H THR A 12 -6.657 8.818 -9.372 1.00 0.00 H new ATOM 0 HA THR A 12 -7.985 7.733 -7.048 1.00 0.00 H new ATOM 0 HB THR A 12 -9.926 6.899 -8.456 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.729 7.665 -10.482 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.228 8.983 -8.252 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.212 8.699 -6.819 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.719 9.900 -8.036 1.00 0.00 H new ATOM 141 N TRP A 13 -6.801 5.682 -7.784 1.00 0.00 N ATOM 142 CA TRP A 13 -6.164 4.429 -8.173 1.00 0.00 C ATOM 143 C TRP A 13 -7.008 3.233 -7.745 1.00 0.00 C ATOM 144 O TRP A 13 -6.876 2.737 -6.626 1.00 0.00 O ATOM 145 CB TRP A 13 -4.767 4.330 -7.559 1.00 0.00 C ATOM 146 CG TRP A 13 -3.944 5.568 -7.752 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.415 6.361 -6.775 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.559 6.154 -9.000 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.723 7.405 -7.340 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.796 7.300 -8.704 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.782 5.821 -10.339 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.258 8.113 -9.698 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.247 6.629 -11.324 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.492 7.764 -11.000 1.00 0.00 C ATOM 0 H TRP A 13 -6.781 5.872 -6.782 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.076 4.417 -9.259 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.860 4.127 -6.492 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.243 3.482 -8.000 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.524 6.193 -5.714 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.234 8.139 -6.827 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.362 4.948 -10.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.676 8.989 -9.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.414 6.381 -12.362 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.087 8.375 -11.793 1.00 0.00 H new ATOM 165 N LYS A 14 -7.874 2.773 -8.642 1.00 0.00 N ATOM 166 CA LYS A 14 -8.738 1.634 -8.357 1.00 0.00 C ATOM 167 C LYS A 14 -8.048 0.323 -8.722 1.00 0.00 C ATOM 168 O LYS A 14 -7.077 0.311 -9.479 1.00 0.00 O ATOM 169 CB LYS A 14 -10.054 1.761 -9.127 1.00 0.00 C ATOM 170 CG LYS A 14 -10.851 3.004 -8.769 1.00 0.00 C ATOM 171 CD LYS A 14 -11.663 2.799 -7.502 1.00 0.00 C ATOM 172 CE LYS A 14 -12.911 1.971 -7.767 1.00 0.00 C ATOM 173 NZ LYS A 14 -13.895 2.705 -8.611 1.00 0.00 N ATOM 0 H LYS A 14 -7.996 3.172 -9.573 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.949 1.628 -7.288 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.840 1.772 -10.196 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.665 0.879 -8.933 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.172 3.846 -8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.518 3.260 -9.592 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.048 2.302 -6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.948 3.767 -7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.631 1.041 -8.261 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.376 1.701 -6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.837 2.280 -8.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.927 3.703 -8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.609 2.646 -9.609 1.00 0.00 H new ATOM 187 N CYS A 15 -8.557 -0.778 -8.180 1.00 0.00 N ATOM 188 CA CYS A 15 -7.991 -2.095 -8.449 1.00 0.00 C ATOM 189 C CYS A 15 -8.662 -2.739 -9.659 1.00 0.00 C ATOM 190 O CYS A 15 -9.539 -2.144 -10.284 1.00 0.00 O ATOM 191 CB CYS A 15 -8.145 -2.999 -7.225 1.00 0.00 C ATOM 192 SG CYS A 15 -6.832 -4.250 -7.054 1.00 0.00 S ATOM 0 H CYS A 15 -9.361 -0.785 -7.552 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.931 -1.969 -8.668 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.160 -2.379 -6.329 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.109 -3.505 -7.279 1.00 0.00 H new ATOM 197 N ARG A 16 -8.243 -3.958 -9.982 1.00 0.00 N ATOM 198 CA ARG A 16 -8.802 -4.682 -11.116 1.00 0.00 C ATOM 199 C ARG A 16 -9.828 -5.712 -10.652 1.00 0.00 C ATOM 200 O ARG A 16 -10.977 -5.699 -11.094 1.00 0.00 O ATOM 201 CB ARG A 16 -7.689 -5.376 -11.905 1.00 0.00 C ATOM 202 CG ARG A 16 -7.098 -4.515 -13.009 1.00 0.00 C ATOM 203 CD ARG A 16 -5.894 -5.185 -13.653 1.00 0.00 C ATOM 204 NE ARG A 16 -4.677 -4.995 -12.867 1.00 0.00 N ATOM 205 CZ ARG A 16 -3.908 -3.916 -12.952 1.00 0.00 C ATOM 206 NH1 ARG A 16 -4.228 -2.934 -13.783 1.00 0.00 N ATOM 207 NH2 ARG A 16 -2.817 -3.817 -12.204 1.00 0.00 N ATOM 0 H ARG A 16 -7.518 -4.465 -9.474 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.302 -3.961 -11.763 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.895 -5.666 -11.218 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.083 -6.293 -12.343 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.857 -4.322 -13.767 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.803 -3.549 -12.600 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.090 -6.251 -13.766 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.746 -4.780 -14.654 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.403 -5.732 -12.217 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.067 -3.006 -14.359 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.636 -2.106 -13.846 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.568 -4.570 -11.563 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.227 -2.988 -12.270 1.00 0.00 H new ATOM 221 N GLU A 17 -9.405 -6.601 -9.759 1.00 0.00 N ATOM 222 CA GLU A 17 -10.287 -7.637 -9.236 1.00 0.00 C ATOM 223 C GLU A 17 -11.310 -7.045 -8.271 1.00 0.00 C ATOM 224 O GLU A 17 -12.489 -6.913 -8.602 1.00 0.00 O ATOM 225 CB GLU A 17 -9.473 -8.723 -8.530 1.00 0.00 C ATOM 226 CG GLU A 17 -8.447 -9.395 -9.428 1.00 0.00 C ATOM 227 CD GLU A 17 -9.085 -10.174 -10.562 1.00 0.00 C ATOM 228 OE1 GLU A 17 -10.079 -10.886 -10.305 1.00 0.00 O ATOM 229 OE2 GLU A 17 -8.591 -10.073 -11.704 1.00 0.00 O ATOM 0 H GLU A 17 -8.457 -6.624 -9.383 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.820 -8.081 -10.076 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.962 -8.283 -7.674 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.154 -9.480 -8.140 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.781 -8.638 -9.842 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.832 -10.068 -8.831 1.00 0.00 H new ATOM 236 N CYS A 18 -10.851 -6.690 -7.076 1.00 0.00 N ATOM 237 CA CYS A 18 -11.724 -6.113 -6.061 1.00 0.00 C ATOM 238 C CYS A 18 -12.063 -4.663 -6.396 1.00 0.00 C ATOM 239 O CYS A 18 -12.933 -4.058 -5.769 1.00 0.00 O ATOM 240 CB CYS A 18 -11.060 -6.188 -4.685 1.00 0.00 C ATOM 241 SG CYS A 18 -9.434 -5.370 -4.598 1.00 0.00 S ATOM 0 H CYS A 18 -9.878 -6.792 -6.786 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.649 -6.689 -6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.723 -5.734 -3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.943 -7.235 -4.406 1.00 0.00 H new ATOM 246 N ASP A 19 -11.371 -4.114 -7.387 1.00 0.00 N ATOM 247 CA ASP A 19 -11.599 -2.736 -7.807 1.00 0.00 C ATOM 248 C ASP A 19 -11.618 -1.797 -6.604 1.00 0.00 C ATOM 249 O ASP A 19 -12.477 -0.922 -6.501 1.00 0.00 O ATOM 250 CB ASP A 19 -12.916 -2.626 -8.576 1.00 0.00 C ATOM 251 CG ASP A 19 -13.948 -3.631 -8.103 1.00 0.00 C ATOM 252 OD1 ASP A 19 -13.847 -4.814 -8.492 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.857 -3.235 -7.344 1.00 0.00 O ATOM 0 H ASP A 19 -10.647 -4.602 -7.915 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.779 -2.442 -8.462 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.316 -1.618 -8.463 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.727 -2.777 -9.639 1.00 0.00 H new ATOM 258 N MET A 20 -10.666 -1.987 -5.697 1.00 0.00 N ATOM 259 CA MET A 20 -10.573 -1.158 -4.501 1.00 0.00 C ATOM 260 C MET A 20 -9.910 0.179 -4.817 1.00 0.00 C ATOM 261 O MET A 20 -8.957 0.242 -5.594 1.00 0.00 O ATOM 262 CB MET A 20 -9.787 -1.885 -3.409 1.00 0.00 C ATOM 263 CG MET A 20 -10.253 -1.553 -2.001 1.00 0.00 C ATOM 264 SD MET A 20 -9.607 0.023 -1.409 1.00 0.00 S ATOM 265 CE MET A 20 -9.041 -0.436 0.227 1.00 0.00 C ATOM 0 H MET A 20 -9.948 -2.708 -5.767 1.00 0.00 H new ATOM 0 HA MET A 20 -11.585 -0.967 -4.143 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.872 -2.960 -3.567 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.731 -1.631 -3.503 1.00 0.00 H new ATOM 0 HG2 MET A 20 -11.342 -1.526 -1.980 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.941 -2.347 -1.323 1.00 0.00 H new ATOM 0 HE1 MET A 20 -8.614 0.436 0.722 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.882 -0.809 0.811 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.282 -1.214 0.144 1.00 0.00 H new ATOM 275 N CYS A 21 -10.421 1.245 -4.211 1.00 0.00 N ATOM 276 CA CYS A 21 -9.878 2.582 -4.429 1.00 0.00 C ATOM 277 C CYS A 21 -8.718 2.859 -3.479 1.00 0.00 C ATOM 278 O CYS A 21 -8.786 2.545 -2.290 1.00 0.00 O ATOM 279 CB CYS A 21 -10.971 3.635 -4.240 1.00 0.00 C ATOM 280 SG CYS A 21 -11.645 3.707 -2.564 1.00 0.00 S ATOM 0 H CYS A 21 -11.210 1.210 -3.565 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.506 2.634 -5.452 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.567 4.613 -4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.783 3.430 -4.938 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.762 3.258 -1.722 1.00 0.00 H new ATOM 286 N PHE A 22 -7.652 3.448 -4.011 1.00 0.00 N ATOM 287 CA PHE A 22 -6.474 3.765 -3.211 1.00 0.00 C ATOM 288 C PHE A 22 -6.041 5.212 -3.431 1.00 0.00 C ATOM 289 O PHE A 22 -6.128 5.735 -4.542 1.00 0.00 O ATOM 290 CB PHE A 22 -5.325 2.818 -3.559 1.00 0.00 C ATOM 291 CG PHE A 22 -5.615 1.379 -3.239 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.285 0.575 -4.146 1.00 0.00 C ATOM 293 CD2 PHE A 22 -5.219 0.832 -2.029 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.554 -0.749 -3.855 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.484 -0.492 -1.732 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.154 -1.283 -2.646 1.00 0.00 C ATOM 0 H PHE A 22 -7.579 3.716 -4.993 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.734 3.638 -2.160 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.101 2.907 -4.622 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.432 3.129 -3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.601 0.988 -5.093 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.698 1.447 -1.310 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.076 -1.365 -4.572 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.168 -0.908 -0.787 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.364 -2.317 -2.415 1.00 0.00 H new ATOM 306 N SER A 23 -5.574 5.852 -2.364 1.00 0.00 N ATOM 307 CA SER A 23 -5.131 7.239 -2.439 1.00 0.00 C ATOM 308 C SER A 23 -3.701 7.325 -2.964 1.00 0.00 C ATOM 309 O SER A 23 -3.350 8.258 -3.686 1.00 0.00 O ATOM 310 CB SER A 23 -5.222 7.901 -1.062 1.00 0.00 C ATOM 311 OG SER A 23 -4.943 9.288 -1.143 1.00 0.00 O ATOM 0 H SER A 23 -5.493 5.432 -1.438 1.00 0.00 H new ATOM 0 HA SER A 23 -5.786 7.767 -3.132 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.219 7.751 -0.648 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.519 7.425 -0.379 1.00 0.00 H new ATOM 0 HG SER A 23 -5.009 9.688 -0.251 1.00 0.00 H new ATOM 317 N GLN A 24 -2.882 6.346 -2.595 1.00 0.00 N ATOM 318 CA GLN A 24 -1.490 6.311 -3.028 1.00 0.00 C ATOM 319 C GLN A 24 -1.278 5.239 -4.092 1.00 0.00 C ATOM 320 O GLN A 24 -1.651 4.081 -3.904 1.00 0.00 O ATOM 321 CB GLN A 24 -0.569 6.051 -1.835 1.00 0.00 C ATOM 322 CG GLN A 24 -0.693 7.092 -0.733 1.00 0.00 C ATOM 323 CD GLN A 24 0.329 6.897 0.370 1.00 0.00 C ATOM 324 OE1 GLN A 24 1.466 7.358 0.267 1.00 0.00 O ATOM 325 NE2 GLN A 24 -0.072 6.212 1.434 1.00 0.00 N ATOM 0 H GLN A 24 -3.158 5.567 -1.997 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.246 7.281 -3.461 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.793 5.068 -1.421 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.464 6.023 -2.183 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.573 8.087 -1.163 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.695 7.047 -0.307 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.024 5.848 1.477 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.572 6.050 2.208 1.00 0.00 H new ATOM 334 N ALA A 25 -0.676 5.633 -5.210 1.00 0.00 N ATOM 335 CA ALA A 25 -0.413 4.705 -6.303 1.00 0.00 C ATOM 336 C ALA A 25 0.465 3.547 -5.841 1.00 0.00 C ATOM 337 O ALA A 25 0.159 2.383 -6.098 1.00 0.00 O ATOM 338 CB ALA A 25 0.241 5.434 -7.467 1.00 0.00 C ATOM 0 H ALA A 25 -0.362 6.588 -5.382 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.366 4.293 -6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.432 4.729 -8.276 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.423 6.223 -7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.183 5.873 -7.138 1.00 0.00 H new ATOM 344 N SER A 26 1.558 3.874 -5.159 1.00 0.00 N ATOM 345 CA SER A 26 2.483 2.861 -4.665 1.00 0.00 C ATOM 346 C SER A 26 1.738 1.776 -3.893 1.00 0.00 C ATOM 347 O SER A 26 1.986 0.585 -4.079 1.00 0.00 O ATOM 348 CB SER A 26 3.545 3.502 -3.770 1.00 0.00 C ATOM 349 OG SER A 26 4.570 4.100 -4.544 1.00 0.00 O ATOM 0 H SER A 26 1.825 4.833 -4.936 1.00 0.00 H new ATOM 0 HA SER A 26 2.972 2.401 -5.524 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.081 4.254 -3.131 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.975 2.747 -3.112 1.00 0.00 H new ATOM 0 HG SER A 26 5.236 4.504 -3.949 1.00 0.00 H new ATOM 355 N SER A 27 0.824 2.198 -3.025 1.00 0.00 N ATOM 356 CA SER A 27 0.045 1.264 -2.220 1.00 0.00 C ATOM 357 C SER A 27 -0.726 0.293 -3.110 1.00 0.00 C ATOM 358 O SER A 27 -0.814 -0.900 -2.816 1.00 0.00 O ATOM 359 CB SER A 27 -0.926 2.024 -1.315 1.00 0.00 C ATOM 360 OG SER A 27 -1.638 1.137 -0.471 1.00 0.00 O ATOM 0 H SER A 27 0.605 3.181 -2.861 1.00 0.00 H new ATOM 0 HA SER A 27 0.736 0.693 -1.600 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.375 2.744 -0.709 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.628 2.592 -1.926 1.00 0.00 H new ATOM 0 HG SER A 27 -2.251 1.648 0.098 1.00 0.00 H new ATOM 366 N LEU A 28 -1.282 0.812 -4.198 1.00 0.00 N ATOM 367 CA LEU A 28 -2.046 -0.008 -5.132 1.00 0.00 C ATOM 368 C LEU A 28 -1.155 -1.055 -5.792 1.00 0.00 C ATOM 369 O LEU A 28 -1.440 -2.252 -5.736 1.00 0.00 O ATOM 370 CB LEU A 28 -2.695 0.872 -6.201 1.00 0.00 C ATOM 371 CG LEU A 28 -3.496 0.140 -7.279 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.950 -0.007 -6.856 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.398 0.873 -8.608 1.00 0.00 C ATOM 0 H LEU A 28 -1.219 1.797 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.826 -0.523 -4.571 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.356 1.583 -5.705 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.912 1.452 -6.690 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.072 -0.856 -7.405 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.504 -0.530 -7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.003 -0.577 -5.928 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.385 0.980 -6.701 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.974 0.337 -9.362 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.795 1.882 -8.497 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.354 0.926 -8.918 1.00 0.00 H new ATOM 385 N ARG A 29 -0.074 -0.597 -6.415 1.00 0.00 N ATOM 386 CA ARG A 29 0.860 -1.495 -7.085 1.00 0.00 C ATOM 387 C ARG A 29 1.226 -2.670 -6.184 1.00 0.00 C ATOM 388 O ARG A 29 1.280 -3.816 -6.631 1.00 0.00 O ATOM 389 CB ARG A 29 2.125 -0.737 -7.492 1.00 0.00 C ATOM 390 CG ARG A 29 2.013 -0.045 -8.840 1.00 0.00 C ATOM 391 CD ARG A 29 3.371 0.421 -9.342 1.00 0.00 C ATOM 392 NE ARG A 29 3.722 1.741 -8.827 1.00 0.00 N ATOM 393 CZ ARG A 29 4.270 1.943 -7.634 1.00 0.00 C ATOM 394 NH1 ARG A 29 4.528 0.915 -6.837 1.00 0.00 N ATOM 395 NH2 ARG A 29 4.561 3.175 -7.235 1.00 0.00 N ATOM 0 H ARG A 29 0.177 0.390 -6.470 1.00 0.00 H new ATOM 0 HA ARG A 29 0.373 -1.884 -7.980 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.354 0.007 -6.729 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.963 -1.434 -7.519 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.571 -0.728 -9.565 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.342 0.810 -8.757 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.134 -0.299 -9.044 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.365 0.447 -10.432 1.00 0.00 H new ATOM 0 HE ARG A 29 3.536 2.553 -9.416 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.306 -0.033 -7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.949 1.073 -5.921 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.364 3.969 -7.845 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.982 3.328 -6.319 1.00 0.00 H new ATOM 409 N LEU A 30 1.477 -2.378 -4.912 1.00 0.00 N ATOM 410 CA LEU A 30 1.838 -3.410 -3.947 1.00 0.00 C ATOM 411 C LEU A 30 0.615 -4.224 -3.536 1.00 0.00 C ATOM 412 O LEU A 30 0.710 -5.428 -3.295 1.00 0.00 O ATOM 413 CB LEU A 30 2.483 -2.779 -2.712 1.00 0.00 C ATOM 414 CG LEU A 30 2.399 -3.593 -1.420 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.616 -3.333 -0.546 1.00 0.00 C ATOM 416 CD2 LEU A 30 1.118 -3.266 -0.666 1.00 0.00 C ATOM 0 H LEU A 30 1.437 -1.435 -4.525 1.00 0.00 H new ATOM 0 HA LEU A 30 2.555 -4.080 -4.421 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.534 -2.591 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.016 -1.810 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 30 2.383 -4.651 -1.680 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.539 -3.920 0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.519 -3.618 -1.086 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.663 -2.274 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.075 -3.854 0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.103 -2.205 -0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.257 -3.504 -1.291 1.00 0.00 H new ATOM 428 N HIS A 31 -0.533 -3.559 -3.461 1.00 0.00 N ATOM 429 CA HIS A 31 -1.777 -4.222 -3.083 1.00 0.00 C ATOM 430 C HIS A 31 -2.235 -5.183 -4.175 1.00 0.00 C ATOM 431 O HIS A 31 -3.014 -6.101 -3.920 1.00 0.00 O ATOM 432 CB HIS A 31 -2.868 -3.186 -2.808 1.00 0.00 C ATOM 433 CG HIS A 31 -4.255 -3.743 -2.885 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.920 -4.262 -1.794 1.00 0.00 N ATOM 435 CD2 HIS A 31 -5.106 -3.860 -3.932 1.00 0.00 C ATOM 436 CE1 HIS A 31 -6.119 -4.675 -2.167 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.256 -4.442 -3.460 1.00 0.00 N ATOM 0 H HIS A 31 -0.628 -2.562 -3.657 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.593 -4.795 -2.174 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.711 -2.759 -1.817 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.772 -2.371 -3.525 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.545 -4.318 -0.847 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.915 -3.552 -4.950 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.860 -5.126 -1.524 1.00 0.00 H new ATOM 445 N GLN A 32 -1.747 -4.964 -5.392 1.00 0.00 N ATOM 446 CA GLN A 32 -2.108 -5.810 -6.523 1.00 0.00 C ATOM 447 C GLN A 32 -1.234 -7.059 -6.570 1.00 0.00 C ATOM 448 O GLN A 32 -1.067 -7.673 -7.623 1.00 0.00 O ATOM 449 CB GLN A 32 -1.975 -5.031 -7.833 1.00 0.00 C ATOM 450 CG GLN A 32 -2.979 -3.899 -7.972 1.00 0.00 C ATOM 451 CD GLN A 32 -2.844 -3.157 -9.287 1.00 0.00 C ATOM 452 OE1 GLN A 32 -3.963 -2.963 -9.975 1.00 0.00 O flip ATOM 453 NE2 GLN A 32 -1.746 -2.763 -9.681 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.101 -4.208 -5.620 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.145 -6.119 -6.396 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.967 -4.622 -7.902 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.098 -5.719 -8.669 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.988 -4.302 -7.888 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.846 -3.198 -7.148 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.911 -2.934 -9.120 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.671 -2.266 -10.568 1.00 0.00 H new ATOM 462 N ASN A 33 -0.678 -7.430 -5.420 1.00 0.00 N ATOM 463 CA ASN A 33 0.180 -8.605 -5.330 1.00 0.00 C ATOM 464 C ASN A 33 -0.373 -9.607 -4.321 1.00 0.00 C ATOM 465 O ASN A 33 0.176 -10.694 -4.144 1.00 0.00 O ATOM 466 CB ASN A 33 1.600 -8.197 -4.935 1.00 0.00 C ATOM 467 CG ASN A 33 1.731 -7.926 -3.448 1.00 0.00 C ATOM 468 OD1 ASN A 33 0.734 -7.847 -2.730 1.00 0.00 O ATOM 469 ND2 ASN A 33 2.965 -7.782 -2.979 1.00 0.00 N ATOM 0 H ASN A 33 -0.807 -6.933 -4.538 1.00 0.00 H new ATOM 0 HA ASN A 33 0.206 -9.081 -6.310 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.295 -8.987 -5.220 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.887 -7.304 -5.491 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.115 -7.598 -1.987 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.762 -7.855 -3.611 1.00 0.00 H new ATOM 476 N VAL A 34 -1.464 -9.231 -3.661 1.00 0.00 N ATOM 477 CA VAL A 34 -2.093 -10.096 -2.670 1.00 0.00 C ATOM 478 C VAL A 34 -3.091 -11.045 -3.323 1.00 0.00 C ATOM 479 O VAL A 34 -3.319 -12.155 -2.839 1.00 0.00 O ATOM 480 CB VAL A 34 -2.817 -9.275 -1.586 1.00 0.00 C ATOM 481 CG1 VAL A 34 -1.818 -8.460 -0.778 1.00 0.00 C ATOM 482 CG2 VAL A 34 -3.869 -8.374 -2.215 1.00 0.00 C ATOM 0 H VAL A 34 -1.930 -8.334 -3.795 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.295 -10.675 -2.205 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.321 -9.964 -0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.347 -7.886 -0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.106 -9.131 -0.297 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.284 -7.778 -1.440 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.371 -7.801 -1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.390 -7.690 -2.916 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.601 -8.984 -2.745 1.00 0.00 H new ATOM 492 N HIS A 35 -3.685 -10.603 -4.427 1.00 0.00 N ATOM 493 CA HIS A 35 -4.659 -11.414 -5.149 1.00 0.00 C ATOM 494 C HIS A 35 -4.019 -12.697 -5.669 1.00 0.00 C ATOM 495 O HIS A 35 -4.480 -13.799 -5.370 1.00 0.00 O ATOM 496 CB HIS A 35 -5.254 -10.619 -6.312 1.00 0.00 C ATOM 497 CG HIS A 35 -5.983 -9.384 -5.883 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.254 -9.408 -5.347 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.613 -8.082 -5.911 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.634 -8.175 -5.065 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.657 -7.351 -5.398 1.00 0.00 N ATOM 0 H HIS A 35 -3.509 -9.688 -4.841 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.457 -11.682 -4.456 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.454 -10.339 -6.997 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.938 -11.260 -6.867 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.813 -10.247 -5.193 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.672 -7.691 -6.270 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.583 -7.889 -4.635 1.00 0.00 H new ATOM 509 N VAL A 36 -2.954 -12.547 -6.451 1.00 0.00 N ATOM 510 CA VAL A 36 -2.250 -13.694 -7.012 1.00 0.00 C ATOM 511 C VAL A 36 -2.115 -14.812 -5.986 1.00 0.00 C ATOM 512 O VAL A 36 -1.565 -14.613 -4.903 1.00 0.00 O ATOM 513 CB VAL A 36 -0.848 -13.301 -7.515 1.00 0.00 C ATOM 514 CG1 VAL A 36 0.036 -12.874 -6.353 1.00 0.00 C ATOM 515 CG2 VAL A 36 -0.215 -14.452 -8.282 1.00 0.00 C ATOM 0 H VAL A 36 -2.560 -11.642 -6.710 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.844 -14.048 -7.854 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.949 -12.454 -8.194 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.022 -12.600 -6.728 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.412 -12.017 -5.851 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.132 -13.699 -5.647 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.775 -14.157 -8.630 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.126 -15.320 -7.628 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.840 -14.706 -9.138 1.00 0.00 H new ATOM 525 N GLY A 37 -2.621 -15.992 -6.333 1.00 0.00 N ATOM 526 CA GLY A 37 -2.546 -17.126 -5.431 1.00 0.00 C ATOM 527 C GLY A 37 -1.125 -17.612 -5.227 1.00 0.00 C ATOM 528 O GLY A 37 -0.623 -18.424 -6.004 1.00 0.00 O ATOM 0 H GLY A 37 -3.082 -16.182 -7.223 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.974 -16.849 -4.467 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.152 -17.941 -5.826 1.00 0.00 H new ATOM 532 N GLU A 38 -0.475 -17.113 -4.180 1.00 0.00 N ATOM 533 CA GLU A 38 0.899 -17.501 -3.879 1.00 0.00 C ATOM 534 C GLU A 38 1.356 -16.897 -2.554 1.00 0.00 C ATOM 535 O GLU A 38 1.435 -15.677 -2.409 1.00 0.00 O ATOM 536 CB GLU A 38 1.836 -17.058 -5.005 1.00 0.00 C ATOM 537 CG GLU A 38 3.235 -17.640 -4.897 1.00 0.00 C ATOM 538 CD GLU A 38 4.019 -17.516 -6.188 1.00 0.00 C ATOM 539 OE1 GLU A 38 3.563 -18.060 -7.216 1.00 0.00 O ATOM 540 OE2 GLU A 38 5.091 -16.874 -6.172 1.00 0.00 O ATOM 0 H GLU A 38 -0.877 -16.440 -3.527 1.00 0.00 H new ATOM 0 HA GLU A 38 0.933 -18.587 -3.795 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.403 -17.349 -5.962 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.903 -15.970 -5.004 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.775 -17.132 -4.098 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.167 -18.691 -4.617 1.00 0.00 H new ATOM 547 N LYS A 39 1.656 -17.761 -1.590 1.00 0.00 N ATOM 548 CA LYS A 39 2.107 -17.316 -0.277 1.00 0.00 C ATOM 549 C LYS A 39 3.541 -17.764 -0.013 1.00 0.00 C ATOM 550 O LYS A 39 3.959 -18.853 -0.407 1.00 0.00 O ATOM 551 CB LYS A 39 1.182 -17.860 0.814 1.00 0.00 C ATOM 552 CG LYS A 39 -0.237 -17.324 0.733 1.00 0.00 C ATOM 553 CD LYS A 39 -1.018 -17.617 2.003 1.00 0.00 C ATOM 554 CE LYS A 39 -1.377 -19.091 2.108 1.00 0.00 C ATOM 555 NZ LYS A 39 -2.291 -19.519 1.012 1.00 0.00 N ATOM 0 H LYS A 39 1.595 -18.774 -1.694 1.00 0.00 H new ATOM 0 HA LYS A 39 2.077 -16.227 -0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.155 -18.948 0.746 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.600 -17.612 1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.211 -16.248 0.561 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.747 -17.771 -0.120 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.428 -17.322 2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.928 -17.018 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.467 -19.690 2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.851 -19.282 3.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.776 -20.397 1.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.995 -18.774 0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.740 -19.685 0.146 1.00 0.00 H new ATOM 569 N PRO A 40 4.313 -16.906 0.671 1.00 0.00 N ATOM 570 CA PRO A 40 5.711 -17.194 1.005 1.00 0.00 C ATOM 571 C PRO A 40 5.843 -18.298 2.048 1.00 0.00 C ATOM 572 O PRO A 40 6.947 -18.628 2.480 1.00 0.00 O ATOM 573 CB PRO A 40 6.222 -15.864 1.566 1.00 0.00 C ATOM 574 CG PRO A 40 5.005 -15.177 2.080 1.00 0.00 C ATOM 575 CD PRO A 40 3.880 -15.591 1.172 1.00 0.00 C ATOM 0 HA PRO A 40 6.271 -17.552 0.141 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.952 -16.023 2.360 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.715 -15.272 0.795 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.800 -15.465 3.111 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.135 -14.095 2.072 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.934 -15.657 1.709 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.736 -14.879 0.360 1.00 0.00 H new ATOM 583 N SER A 41 4.710 -18.865 2.450 1.00 0.00 N ATOM 584 CA SER A 41 4.699 -19.930 3.446 1.00 0.00 C ATOM 585 C SER A 41 5.387 -19.479 4.731 1.00 0.00 C ATOM 586 O SER A 41 6.106 -20.249 5.366 1.00 0.00 O ATOM 587 CB SER A 41 5.390 -21.179 2.895 1.00 0.00 C ATOM 588 OG SER A 41 6.799 -21.071 3.002 1.00 0.00 O ATOM 0 H SER A 41 3.788 -18.605 2.101 1.00 0.00 H new ATOM 0 HA SER A 41 3.661 -20.169 3.675 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.047 -22.059 3.440 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.111 -21.322 1.851 1.00 0.00 H new ATOM 0 HG SER A 41 7.104 -20.277 2.515 1.00 0.00 H new ATOM 594 N GLY A 42 5.160 -18.224 5.107 1.00 0.00 N ATOM 595 CA GLY A 42 5.764 -17.691 6.314 1.00 0.00 C ATOM 596 C GLY A 42 4.816 -17.713 7.496 1.00 0.00 C ATOM 597 O GLY A 42 4.956 -18.518 8.417 1.00 0.00 O ATOM 0 H GLY A 42 4.569 -17.567 4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.655 -18.270 6.556 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.089 -16.667 6.132 1.00 0.00 H new ATOM 601 N PRO A 43 3.823 -16.810 7.480 1.00 0.00 N ATOM 602 CA PRO A 43 2.829 -16.708 8.552 1.00 0.00 C ATOM 603 C PRO A 43 1.877 -17.899 8.575 1.00 0.00 C ATOM 604 O PRO A 43 1.852 -18.704 7.644 1.00 0.00 O ATOM 605 CB PRO A 43 2.070 -15.423 8.210 1.00 0.00 C ATOM 606 CG PRO A 43 2.237 -15.265 6.738 1.00 0.00 C ATOM 607 CD PRO A 43 3.596 -15.821 6.414 1.00 0.00 C ATOM 0 HA PRO A 43 3.293 -16.696 9.538 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.018 -15.500 8.483 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.477 -14.567 8.749 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.457 -15.801 6.197 1.00 0.00 H new ATOM 0 HG3 PRO A 43 2.165 -14.217 6.447 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.616 -16.283 5.427 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.360 -15.043 6.418 1.00 0.00 H new ATOM 615 N SER A 44 1.095 -18.005 9.645 1.00 0.00 N ATOM 616 CA SER A 44 0.143 -19.100 9.790 1.00 0.00 C ATOM 617 C SER A 44 -1.259 -18.567 10.069 1.00 0.00 C ATOM 618 O SER A 44 -1.939 -19.028 10.987 1.00 0.00 O ATOM 619 CB SER A 44 0.579 -20.036 10.919 1.00 0.00 C ATOM 620 OG SER A 44 1.847 -20.608 10.645 1.00 0.00 O ATOM 0 H SER A 44 1.102 -17.346 10.424 1.00 0.00 H new ATOM 0 HA SER A 44 0.121 -19.657 8.853 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.621 -19.484 11.858 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.160 -20.827 11.047 1.00 0.00 H new ATOM 0 HG SER A 44 2.105 -21.201 11.382 1.00 0.00 H new ATOM 626 N SER A 45 -1.686 -17.593 9.271 1.00 0.00 N ATOM 627 CA SER A 45 -3.005 -16.994 9.434 1.00 0.00 C ATOM 628 C SER A 45 -3.784 -17.032 8.123 1.00 0.00 C ATOM 629 O SER A 45 -3.531 -16.242 7.214 1.00 0.00 O ATOM 630 CB SER A 45 -2.876 -15.550 9.922 1.00 0.00 C ATOM 631 OG SER A 45 -4.135 -14.900 9.928 1.00 0.00 O ATOM 0 H SER A 45 -1.137 -17.202 8.505 1.00 0.00 H new ATOM 0 HA SER A 45 -3.551 -17.574 10.178 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.452 -15.539 10.926 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.185 -15.006 9.278 1.00 0.00 H new ATOM 0 HG SER A 45 -4.026 -13.979 10.245 1.00 0.00 H new ATOM 637 N GLY A 46 -4.734 -17.958 8.032 1.00 0.00 N ATOM 638 CA GLY A 46 -5.536 -18.083 6.830 1.00 0.00 C ATOM 639 C GLY A 46 -4.774 -18.727 5.689 1.00 0.00 C ATOM 640 O GLY A 46 -4.013 -19.663 5.929 1.00 0.00 O ATOM 0 H GLY A 46 -4.962 -18.624 8.770 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -6.424 -18.675 7.050 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.880 -17.096 6.522 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 200 -7.161 -5.398 -5.030 1.00 0.00 ZN