USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 330 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 139:sc= 0.0126 (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 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.284 K(o=-0.28,f=-2.3) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.61 F(o=-2.2!,f=-1.6) USER MOD Single : A 30 GLN : amide:sc= -1.88 K(o=-1.9,f=-3.8) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc=-0.00514 (180deg=-0.0389) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 31:sc= 0.0825 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 -27.256 9.036 -0.614 1.00 0.00 N ATOM 2 CA GLY A 1 -26.571 9.442 0.600 1.00 0.00 C ATOM 3 C GLY A 1 -25.144 8.934 0.658 1.00 0.00 C ATOM 4 O GLY A 1 -24.857 7.819 0.223 1.00 0.00 O ATOM 0 H1 GLY A 1 -28.232 8.758 -0.386 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.271 9.829 -1.286 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.757 8.230 -1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.569 10.530 0.666 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.121 9.071 1.465 1.00 0.00 H new ATOM 8 N SER A 2 -24.247 9.756 1.195 1.00 0.00 N ATOM 9 CA SER A 2 -22.841 9.386 1.302 1.00 0.00 C ATOM 10 C SER A 2 -22.088 10.368 2.195 1.00 0.00 C ATOM 11 O SER A 2 -22.643 11.374 2.636 1.00 0.00 O ATOM 12 CB SER A 2 -22.196 9.341 -0.084 1.00 0.00 C ATOM 13 OG SER A 2 -22.291 10.597 -0.732 1.00 0.00 O ATOM 0 H SER A 2 -24.469 10.681 1.562 1.00 0.00 H new ATOM 0 HA SER A 2 -22.785 8.395 1.752 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.148 9.054 0.008 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.683 8.578 -0.691 1.00 0.00 H new ATOM 0 HG SER A 2 -21.870 10.542 -1.615 1.00 0.00 H new ATOM 19 N SER A 3 -20.820 10.068 2.456 1.00 0.00 N ATOM 20 CA SER A 3 -19.990 10.922 3.298 1.00 0.00 C ATOM 21 C SER A 3 -18.521 10.521 3.198 1.00 0.00 C ATOM 22 O SER A 3 -18.193 9.338 3.120 1.00 0.00 O ATOM 23 CB SER A 3 -20.454 10.843 4.754 1.00 0.00 C ATOM 24 OG SER A 3 -19.817 11.830 5.546 1.00 0.00 O ATOM 0 H SER A 3 -20.345 9.240 2.097 1.00 0.00 H new ATOM 0 HA SER A 3 -20.093 11.948 2.946 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.535 10.975 4.802 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.236 9.853 5.155 1.00 0.00 H new ATOM 0 HG SER A 3 -20.131 11.760 6.472 1.00 0.00 H new ATOM 30 N GLY A 4 -17.641 11.517 3.202 1.00 0.00 N ATOM 31 CA GLY A 4 -16.217 11.250 3.112 1.00 0.00 C ATOM 32 C GLY A 4 -15.433 12.447 2.614 1.00 0.00 C ATOM 33 O GLY A 4 -15.964 13.288 1.888 1.00 0.00 O ATOM 0 H GLY A 4 -17.888 12.504 3.266 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.843 10.957 4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.050 10.406 2.442 1.00 0.00 H new ATOM 37 N SER A 5 -14.165 12.527 3.006 1.00 0.00 N ATOM 38 CA SER A 5 -13.308 13.634 2.600 1.00 0.00 C ATOM 39 C SER A 5 -12.672 13.358 1.241 1.00 0.00 C ATOM 40 O SER A 5 -11.568 12.820 1.158 1.00 0.00 O ATOM 41 CB SER A 5 -12.218 13.873 3.647 1.00 0.00 C ATOM 42 OG SER A 5 -12.782 14.176 4.911 1.00 0.00 O ATOM 0 H SER A 5 -13.709 11.838 3.604 1.00 0.00 H new ATOM 0 HA SER A 5 -13.925 14.528 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.588 12.987 3.729 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.575 14.693 3.326 1.00 0.00 H new ATOM 0 HG SER A 5 -12.065 14.323 5.563 1.00 0.00 H new ATOM 48 N SER A 6 -13.377 13.730 0.178 1.00 0.00 N ATOM 49 CA SER A 6 -12.885 13.520 -1.179 1.00 0.00 C ATOM 50 C SER A 6 -11.678 14.410 -1.463 1.00 0.00 C ATOM 51 O SER A 6 -10.576 13.921 -1.706 1.00 0.00 O ATOM 52 CB SER A 6 -13.992 13.803 -2.195 1.00 0.00 C ATOM 53 OG SER A 6 -14.961 12.769 -2.195 1.00 0.00 O ATOM 0 H SER A 6 -14.292 14.179 0.230 1.00 0.00 H new ATOM 0 HA SER A 6 -12.576 12.479 -1.270 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.470 14.754 -1.961 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.560 13.900 -3.191 1.00 0.00 H new ATOM 0 HG SER A 6 -15.659 12.975 -2.852 1.00 0.00 H new ATOM 59 N GLY A 7 -11.897 15.721 -1.429 1.00 0.00 N ATOM 60 CA GLY A 7 -10.819 16.659 -1.685 1.00 0.00 C ATOM 61 C GLY A 7 -9.756 16.628 -0.605 1.00 0.00 C ATOM 62 O GLY A 7 -8.594 16.324 -0.877 1.00 0.00 O ATOM 0 H GLY A 7 -12.801 16.150 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.362 16.429 -2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.228 17.667 -1.759 1.00 0.00 H new ATOM 66 N SER A 8 -10.152 16.947 0.623 1.00 0.00 N ATOM 67 CA SER A 8 -9.222 16.960 1.746 1.00 0.00 C ATOM 68 C SER A 8 -8.478 15.632 1.851 1.00 0.00 C ATOM 69 O SER A 8 -9.090 14.572 1.972 1.00 0.00 O ATOM 70 CB SER A 8 -9.970 17.242 3.051 1.00 0.00 C ATOM 71 OG SER A 8 -10.150 18.634 3.244 1.00 0.00 O ATOM 0 H SER A 8 -11.110 17.200 0.865 1.00 0.00 H new ATOM 0 HA SER A 8 -8.494 17.752 1.573 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.940 16.746 3.032 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.414 16.824 3.890 1.00 0.00 H new ATOM 0 HG SER A 8 -10.632 18.788 4.083 1.00 0.00 H new ATOM 77 N GLY A 9 -7.151 15.699 1.804 1.00 0.00 N ATOM 78 CA GLY A 9 -6.343 14.497 1.894 1.00 0.00 C ATOM 79 C GLY A 9 -4.870 14.801 2.082 1.00 0.00 C ATOM 80 O GLY A 9 -4.375 14.840 3.208 1.00 0.00 O ATOM 0 H GLY A 9 -6.621 16.565 1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.694 13.888 2.727 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.476 13.905 0.988 1.00 0.00 H new ATOM 84 N LYS A 10 -4.166 15.015 0.975 1.00 0.00 N ATOM 85 CA LYS A 10 -2.740 15.317 1.021 1.00 0.00 C ATOM 86 C LYS A 10 -1.969 14.196 1.712 1.00 0.00 C ATOM 87 O LYS A 10 -0.990 14.444 2.416 1.00 0.00 O ATOM 88 CB LYS A 10 -2.501 16.640 1.752 1.00 0.00 C ATOM 89 CG LYS A 10 -3.244 17.815 1.140 1.00 0.00 C ATOM 90 CD LYS A 10 -2.732 18.134 -0.254 1.00 0.00 C ATOM 91 CE LYS A 10 -3.503 19.285 -0.882 1.00 0.00 C ATOM 92 NZ LYS A 10 -2.875 19.748 -2.150 1.00 0.00 N ATOM 0 H LYS A 10 -4.560 14.985 0.035 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.379 15.405 -0.004 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.805 16.531 2.793 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.433 16.857 1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.309 17.589 1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.131 18.691 1.779 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.673 18.388 -0.204 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.818 17.250 -0.885 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.528 18.971 -1.078 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.553 20.115 -0.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.430 20.533 -2.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.905 20.072 -1.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.850 18.963 -2.832 1.00 0.00 H new ATOM 106 N LYS A 11 -2.416 12.962 1.505 1.00 0.00 N ATOM 107 CA LYS A 11 -1.767 11.802 2.105 1.00 0.00 C ATOM 108 C LYS A 11 -0.925 11.057 1.075 1.00 0.00 C ATOM 109 O LYS A 11 -1.202 11.081 -0.124 1.00 0.00 O ATOM 110 CB LYS A 11 -2.814 10.859 2.703 1.00 0.00 C ATOM 111 CG LYS A 11 -3.671 11.504 3.778 1.00 0.00 C ATOM 112 CD LYS A 11 -5.014 10.806 3.914 1.00 0.00 C ATOM 113 CE LYS A 11 -5.846 11.413 5.033 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.119 10.669 5.243 1.00 0.00 N ATOM 0 H LYS A 11 -3.226 12.739 0.926 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.109 12.155 2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.461 10.495 1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.309 9.990 3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.145 11.472 4.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.829 12.555 3.537 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.560 10.878 2.973 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.856 9.746 4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.268 11.412 5.957 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.068 12.454 4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.658 11.113 6.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.682 10.691 4.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.907 9.682 5.493 1.00 0.00 H new ATOM 128 N PRO A 12 0.129 10.377 1.551 1.00 0.00 N ATOM 129 CA PRO A 12 1.032 9.610 0.688 1.00 0.00 C ATOM 130 C PRO A 12 0.365 8.365 0.112 1.00 0.00 C ATOM 131 O PRO A 12 -0.248 8.415 -0.955 1.00 0.00 O ATOM 132 CB PRO A 12 2.174 9.217 1.629 1.00 0.00 C ATOM 133 CG PRO A 12 1.563 9.222 2.988 1.00 0.00 C ATOM 134 CD PRO A 12 0.519 10.304 2.969 1.00 0.00 C ATOM 0 HA PRO A 12 1.355 10.187 -0.179 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.574 8.234 1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.001 9.924 1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.118 8.254 3.219 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.314 9.418 3.753 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.329 10.055 3.607 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.918 11.254 3.325 1.00 0.00 H new ATOM 142 N TYR A 13 0.487 7.251 0.824 1.00 0.00 N ATOM 143 CA TYR A 13 -0.102 5.993 0.382 1.00 0.00 C ATOM 144 C TYR A 13 -1.231 5.563 1.314 1.00 0.00 C ATOM 145 O TYR A 13 -1.428 6.149 2.378 1.00 0.00 O ATOM 146 CB TYR A 13 0.966 4.900 0.317 1.00 0.00 C ATOM 147 CG TYR A 13 1.971 5.101 -0.794 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.063 5.943 -0.626 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.830 4.447 -2.012 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.984 6.130 -1.639 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.746 4.627 -3.030 1.00 0.00 C ATOM 152 CZ TYR A 13 3.821 5.469 -2.839 1.00 0.00 C ATOM 153 OH TYR A 13 4.737 5.652 -3.850 1.00 0.00 O ATOM 0 H TYR A 13 0.989 7.193 1.710 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.516 6.146 -0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.493 4.862 1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.478 3.934 0.184 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.194 6.461 0.313 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.989 3.786 -2.165 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.826 6.790 -1.492 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.621 4.111 -3.970 1.00 0.00 H new ATOM 0 HH TYR A 13 4.478 5.115 -4.627 1.00 0.00 H new ATOM 163 N GLU A 14 -1.967 4.534 0.906 1.00 0.00 N ATOM 164 CA GLU A 14 -3.076 4.024 1.704 1.00 0.00 C ATOM 165 C GLU A 14 -3.175 2.506 1.592 1.00 0.00 C ATOM 166 O GLU A 14 -3.155 1.950 0.493 1.00 0.00 O ATOM 167 CB GLU A 14 -4.391 4.666 1.258 1.00 0.00 C ATOM 168 CG GLU A 14 -5.620 4.044 1.899 1.00 0.00 C ATOM 169 CD GLU A 14 -6.909 4.712 1.461 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.843 5.846 0.942 1.00 0.00 O ATOM 171 OE2 GLU A 14 -7.983 4.100 1.637 1.00 0.00 O ATOM 0 H GLU A 14 -1.815 4.037 0.028 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.889 4.282 2.746 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.366 5.729 1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.476 4.585 0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.660 2.985 1.646 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.532 4.109 2.983 1.00 0.00 H new ATOM 178 N CYS A 15 -3.280 1.839 2.737 1.00 0.00 N ATOM 179 CA CYS A 15 -3.381 0.385 2.769 1.00 0.00 C ATOM 180 C CYS A 15 -4.797 -0.070 2.429 1.00 0.00 C ATOM 181 O CYS A 15 -5.733 0.730 2.421 1.00 0.00 O ATOM 182 CB CYS A 15 -2.981 -0.144 4.148 1.00 0.00 C ATOM 183 SG CYS A 15 -2.581 -1.921 4.175 1.00 0.00 S ATOM 0 H CYS A 15 -3.297 2.283 3.655 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.699 -0.018 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.117 0.417 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.795 0.045 4.848 1.00 0.00 H new ATOM 188 N LYS A 16 -4.947 -1.360 2.148 1.00 0.00 N ATOM 189 CA LYS A 16 -6.248 -1.923 1.808 1.00 0.00 C ATOM 190 C LYS A 16 -6.830 -2.696 2.987 1.00 0.00 C ATOM 191 O LYS A 16 -8.019 -3.013 3.006 1.00 0.00 O ATOM 192 CB LYS A 16 -6.126 -2.844 0.592 1.00 0.00 C ATOM 193 CG LYS A 16 -5.764 -2.113 -0.690 1.00 0.00 C ATOM 194 CD LYS A 16 -6.091 -2.946 -1.918 1.00 0.00 C ATOM 195 CE LYS A 16 -5.628 -2.262 -3.195 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.177 -2.478 -3.446 1.00 0.00 N ATOM 0 H LYS A 16 -4.183 -2.036 2.149 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.921 -1.100 1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.369 -3.601 0.795 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.071 -3.368 0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.305 -1.168 -0.736 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.701 -1.872 -0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.614 -3.923 -1.834 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.166 -3.119 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.203 -2.642 -4.039 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.830 -1.193 -3.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.901 -1.996 -4.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.626 -2.093 -2.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.988 -3.497 -3.536 1.00 0.00 H new ATOM 210 N GLU A 17 -5.986 -2.995 3.969 1.00 0.00 N ATOM 211 CA GLU A 17 -6.419 -3.730 5.152 1.00 0.00 C ATOM 212 C GLU A 17 -6.623 -2.787 6.334 1.00 0.00 C ATOM 213 O GLU A 17 -7.735 -2.643 6.843 1.00 0.00 O ATOM 214 CB GLU A 17 -5.393 -4.806 5.515 1.00 0.00 C ATOM 215 CG GLU A 17 -4.802 -5.515 4.308 1.00 0.00 C ATOM 216 CD GLU A 17 -5.672 -6.656 3.818 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.352 -7.285 4.656 1.00 0.00 O ATOM 218 OE2 GLU A 17 -5.672 -6.920 2.598 1.00 0.00 O ATOM 0 H GLU A 17 -4.998 -2.740 3.969 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.371 -4.209 4.923 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.586 -4.349 6.088 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.866 -5.543 6.163 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.664 -4.796 3.501 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.815 -5.900 4.565 1.00 0.00 H new ATOM 225 N CYS A 18 -5.542 -2.147 6.766 1.00 0.00 N ATOM 226 CA CYS A 18 -5.600 -1.218 7.889 1.00 0.00 C ATOM 227 C CYS A 18 -5.776 0.217 7.399 1.00 0.00 C ATOM 228 O CYS A 18 -5.889 1.146 8.198 1.00 0.00 O ATOM 229 CB CYS A 18 -4.330 -1.328 8.735 1.00 0.00 C ATOM 230 SG CYS A 18 -2.828 -0.718 7.904 1.00 0.00 S ATOM 0 H CYS A 18 -4.614 -2.254 6.355 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.461 -1.482 8.503 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.473 -0.769 9.660 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.180 -2.371 9.013 1.00 0.00 H new ATOM 235 N ARG A 19 -5.798 0.388 6.082 1.00 0.00 N ATOM 236 CA ARG A 19 -5.959 1.709 5.486 1.00 0.00 C ATOM 237 C ARG A 19 -5.003 2.713 6.122 1.00 0.00 C ATOM 238 O ARG A 19 -5.324 3.894 6.255 1.00 0.00 O ATOM 239 CB ARG A 19 -7.403 2.191 5.644 1.00 0.00 C ATOM 240 CG ARG A 19 -8.423 1.295 4.961 1.00 0.00 C ATOM 241 CD ARG A 19 -8.900 0.187 5.887 1.00 0.00 C ATOM 242 NE ARG A 19 -10.174 -0.379 5.453 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.974 -1.083 6.246 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.633 -1.307 7.507 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.118 -1.565 5.777 1.00 0.00 N ATOM 0 H ARG A 19 -5.706 -0.371 5.407 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.723 1.632 4.425 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.641 2.255 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.487 3.199 5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.275 1.893 4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.982 0.857 4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.148 -0.601 5.926 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.004 0.580 6.899 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.466 -0.225 4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.754 -0.938 7.871 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.249 -1.848 8.114 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.384 -1.395 4.807 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.732 -2.106 6.387 1.00 0.00 H new ATOM 259 N LYS A 20 -3.828 2.235 6.516 1.00 0.00 N ATOM 260 CA LYS A 20 -2.824 3.090 7.138 1.00 0.00 C ATOM 261 C LYS A 20 -1.945 3.754 6.083 1.00 0.00 C ATOM 262 O LYS A 20 -1.622 3.151 5.059 1.00 0.00 O ATOM 263 CB LYS A 20 -1.956 2.275 8.100 1.00 0.00 C ATOM 264 CG LYS A 20 -0.990 3.120 8.912 1.00 0.00 C ATOM 265 CD LYS A 20 -0.369 2.322 10.047 1.00 0.00 C ATOM 266 CE LYS A 20 0.564 3.181 10.887 1.00 0.00 C ATOM 267 NZ LYS A 20 0.654 2.693 12.291 1.00 0.00 N ATOM 0 H LYS A 20 -3.547 1.260 6.416 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.343 3.869 7.696 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.603 1.723 8.781 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.390 1.538 7.530 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.203 3.501 8.261 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.515 3.985 9.318 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.157 1.913 10.679 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.183 1.476 9.639 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.558 3.183 10.439 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.210 4.212 10.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.299 3.305 12.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.290 2.715 12.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.016 1.718 12.297 1.00 0.00 H new ATOM 281 N THR A 21 -1.558 4.999 6.340 1.00 0.00 N ATOM 282 CA THR A 21 -0.716 5.745 5.413 1.00 0.00 C ATOM 283 C THR A 21 0.762 5.525 5.714 1.00 0.00 C ATOM 284 O THR A 21 1.119 4.976 6.756 1.00 0.00 O ATOM 285 CB THR A 21 -1.020 7.254 5.468 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.893 7.731 6.812 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.422 7.543 4.952 1.00 0.00 C ATOM 0 H THR A 21 -1.814 5.513 7.183 1.00 0.00 H new ATOM 0 HA THR A 21 -0.940 5.373 4.413 1.00 0.00 H new ATOM 0 HB THR A 21 -0.302 7.770 4.831 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.086 8.691 6.838 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.614 8.615 5.001 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.506 7.206 3.919 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.152 7.016 5.566 1.00 0.00 H new ATOM 295 N PHE A 22 1.619 5.956 4.794 1.00 0.00 N ATOM 296 CA PHE A 22 3.060 5.805 4.961 1.00 0.00 C ATOM 297 C PHE A 22 3.811 6.915 4.231 1.00 0.00 C ATOM 298 O PHE A 22 3.909 6.908 3.003 1.00 0.00 O ATOM 299 CB PHE A 22 3.514 4.440 4.443 1.00 0.00 C ATOM 300 CG PHE A 22 2.835 3.284 5.122 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.553 2.906 4.757 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.479 2.577 6.125 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.926 1.843 5.380 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.856 1.514 6.750 1.00 0.00 C ATOM 305 CZ PHE A 22 1.578 1.147 6.378 1.00 0.00 C ATOM 0 H PHE A 22 1.341 6.413 3.925 1.00 0.00 H new ATOM 0 HA PHE A 22 3.287 5.876 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.322 4.385 3.371 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.592 4.349 4.579 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.038 3.448 3.977 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.478 2.860 6.421 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.073 1.557 5.086 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.369 0.970 7.530 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.089 0.317 6.867 1.00 0.00 H new ATOM 315 N ILE A 23 4.338 7.866 4.994 1.00 0.00 N ATOM 316 CA ILE A 23 5.081 8.981 4.421 1.00 0.00 C ATOM 317 C ILE A 23 5.860 8.545 3.184 1.00 0.00 C ATOM 318 O ILE A 23 5.782 9.182 2.134 1.00 0.00 O ATOM 319 CB ILE A 23 6.060 9.591 5.442 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.336 9.896 6.755 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.698 10.850 4.876 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.358 8.747 7.738 1.00 0.00 C ATOM 0 H ILE A 23 4.264 7.887 6.011 1.00 0.00 H new ATOM 0 HA ILE A 23 4.347 9.736 4.138 1.00 0.00 H new ATOM 0 HB ILE A 23 6.850 8.868 5.645 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.795 10.769 7.219 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.300 10.158 6.537 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.387 11.270 5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.243 10.604 3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.922 11.580 4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.826 9.034 8.645 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.873 7.878 7.293 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.390 8.499 7.985 1.00 0.00 H new ATOM 334 N GLN A 24 6.608 7.455 3.317 1.00 0.00 N ATOM 335 CA GLN A 24 7.400 6.934 2.210 1.00 0.00 C ATOM 336 C GLN A 24 6.736 5.705 1.596 1.00 0.00 C ATOM 337 O GLN A 24 5.693 5.251 2.068 1.00 0.00 O ATOM 338 CB GLN A 24 8.811 6.581 2.685 1.00 0.00 C ATOM 339 CG GLN A 24 9.721 7.789 2.838 1.00 0.00 C ATOM 340 CD GLN A 24 10.086 8.416 1.507 1.00 0.00 C ATOM 341 OE1 GLN A 24 9.659 7.951 0.450 1.00 0.00 O ATOM 342 NE2 GLN A 24 10.879 9.480 1.551 1.00 0.00 N ATOM 0 H GLN A 24 6.682 6.916 4.180 1.00 0.00 H new ATOM 0 HA GLN A 24 7.464 7.710 1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.744 6.063 3.642 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.261 5.885 1.977 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.228 8.534 3.463 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.632 7.490 3.356 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.210 9.832 2.449 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.157 9.945 0.687 1.00 0.00 H new ATOM 351 N ILE A 25 7.346 5.173 0.543 1.00 0.00 N ATOM 352 CA ILE A 25 6.814 3.997 -0.134 1.00 0.00 C ATOM 353 C ILE A 25 7.382 2.714 0.463 1.00 0.00 C ATOM 354 O ILE A 25 6.667 1.728 0.638 1.00 0.00 O ATOM 355 CB ILE A 25 7.122 4.028 -1.643 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.142 3.134 -2.405 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.556 3.589 -1.899 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.117 1.705 -1.910 1.00 0.00 C ATOM 0 H ILE A 25 8.209 5.538 0.140 1.00 0.00 H new ATOM 0 HA ILE A 25 5.733 4.014 0.008 1.00 0.00 H new ATOM 0 HB ILE A 25 7.005 5.051 -2.002 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.140 3.556 -2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.405 3.139 -3.463 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.759 3.616 -2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.240 4.262 -1.383 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.697 2.574 -1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.400 1.129 -2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.109 1.266 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.824 1.689 -0.860 1.00 0.00 H new ATOM 370 N GLY A 26 8.674 2.736 0.778 1.00 0.00 N ATOM 371 CA GLY A 26 9.316 1.569 1.354 1.00 0.00 C ATOM 372 C GLY A 26 8.662 1.128 2.649 1.00 0.00 C ATOM 373 O GLY A 26 8.304 -0.040 2.805 1.00 0.00 O ATOM 0 H GLY A 26 9.287 3.541 0.645 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.284 0.749 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.367 1.790 1.538 1.00 0.00 H new ATOM 377 N HIS A 27 8.508 2.063 3.581 1.00 0.00 N ATOM 378 CA HIS A 27 7.893 1.764 4.869 1.00 0.00 C ATOM 379 C HIS A 27 6.615 0.952 4.686 1.00 0.00 C ATOM 380 O HIS A 27 6.242 0.157 5.551 1.00 0.00 O ATOM 381 CB HIS A 27 7.586 3.057 5.625 1.00 0.00 C ATOM 382 CG HIS A 27 8.711 3.523 6.497 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.584 3.698 7.859 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.990 3.848 6.195 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.736 4.113 8.356 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.606 4.212 7.367 1.00 0.00 N ATOM 0 H HIS A 27 8.801 3.034 3.468 1.00 0.00 H new ATOM 0 HA HIS A 27 8.599 1.171 5.451 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.346 3.840 4.906 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.699 2.907 6.240 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.442 3.825 5.214 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.933 4.334 9.395 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.577 4.510 7.459 1.00 0.00 H new ATOM 394 N LEU A 28 5.946 1.157 3.557 1.00 0.00 N ATOM 395 CA LEU A 28 4.708 0.445 3.260 1.00 0.00 C ATOM 396 C LEU A 28 5.000 -0.931 2.670 1.00 0.00 C ATOM 397 O LEU A 28 4.401 -1.928 3.071 1.00 0.00 O ATOM 398 CB LEU A 28 3.849 1.257 2.289 1.00 0.00 C ATOM 399 CG LEU A 28 2.692 0.507 1.628 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.633 0.146 2.658 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.087 1.341 0.508 1.00 0.00 C ATOM 0 H LEU A 28 6.240 1.811 2.832 1.00 0.00 H new ATOM 0 HA LEU A 28 4.162 0.312 4.194 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.441 2.114 2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.496 1.650 1.505 1.00 0.00 H new ATOM 0 HG LEU A 28 3.081 -0.416 1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.817 -0.387 2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.074 -0.490 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.248 1.056 3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.265 0.792 0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.713 2.280 0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.849 1.549 -0.243 1.00 0.00 H new ATOM 413 N ASN A 29 5.925 -0.977 1.718 1.00 0.00 N ATOM 414 CA ASN A 29 6.297 -2.232 1.074 1.00 0.00 C ATOM 415 C ASN A 29 6.460 -3.345 2.104 1.00 0.00 C ATOM 416 O ASN A 29 5.935 -4.444 1.931 1.00 0.00 O ATOM 417 CB ASN A 29 7.597 -2.058 0.285 1.00 0.00 C ATOM 418 CG ASN A 29 7.350 -1.628 -1.148 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.154 -0.688 -1.631 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.447 -2.136 -1.814 1.00 0.00 N flip ATOM 0 H ASN A 29 6.431 -0.161 1.375 1.00 0.00 H new ATOM 0 HA ASN A 29 5.497 -2.511 0.388 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.224 -1.317 0.781 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.150 -2.997 0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.853 -2.856 -1.402 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.294 -1.837 -2.777 1.00 0.00 H new ATOM 427 N GLN A 30 7.190 -3.050 3.175 1.00 0.00 N ATOM 428 CA GLN A 30 7.421 -4.027 4.233 1.00 0.00 C ATOM 429 C GLN A 30 6.156 -4.248 5.056 1.00 0.00 C ATOM 430 O GLN A 30 5.778 -5.386 5.338 1.00 0.00 O ATOM 431 CB GLN A 30 8.560 -3.564 5.143 1.00 0.00 C ATOM 432 CG GLN A 30 8.992 -4.610 6.158 1.00 0.00 C ATOM 433 CD GLN A 30 9.540 -5.864 5.506 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.829 -5.880 4.309 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.686 -6.925 6.292 1.00 0.00 N ATOM 0 H GLN A 30 7.631 -2.144 3.333 1.00 0.00 H new ATOM 0 HA GLN A 30 7.699 -4.972 3.766 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.417 -3.291 4.528 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.248 -2.664 5.672 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.752 -4.183 6.813 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.142 -4.874 6.787 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.434 -6.867 7.279 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.050 -7.797 5.909 1.00 0.00 H new ATOM 444 N HIS A 31 5.505 -3.154 5.438 1.00 0.00 N ATOM 445 CA HIS A 31 4.281 -3.229 6.228 1.00 0.00 C ATOM 446 C HIS A 31 3.319 -4.259 5.643 1.00 0.00 C ATOM 447 O HIS A 31 2.887 -5.182 6.333 1.00 0.00 O ATOM 448 CB HIS A 31 3.604 -1.860 6.290 1.00 0.00 C ATOM 449 CG HIS A 31 2.142 -1.928 6.606 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.654 -2.041 7.890 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.059 -1.898 5.795 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.334 -2.078 7.856 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.053 -1.993 6.595 1.00 0.00 N ATOM 0 H HIS A 31 5.804 -2.205 5.213 1.00 0.00 H new ATOM 0 HA HIS A 31 4.549 -3.540 7.238 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.102 -1.251 7.045 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.737 -1.354 5.334 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.223 -2.089 8.735 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.068 -1.815 4.718 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.318 -2.163 8.713 1.00 0.00 H new ATOM 461 N LYS A 32 2.988 -4.094 4.367 1.00 0.00 N ATOM 462 CA LYS A 32 2.078 -5.009 3.688 1.00 0.00 C ATOM 463 C LYS A 32 2.309 -6.446 4.145 1.00 0.00 C ATOM 464 O LYS A 32 1.377 -7.248 4.200 1.00 0.00 O ATOM 465 CB LYS A 32 2.258 -4.909 2.172 1.00 0.00 C ATOM 466 CG LYS A 32 1.485 -3.764 1.541 1.00 0.00 C ATOM 467 CD LYS A 32 1.417 -3.903 0.030 1.00 0.00 C ATOM 468 CE LYS A 32 0.222 -3.157 -0.545 1.00 0.00 C ATOM 469 NZ LYS A 32 0.483 -1.694 -0.655 1.00 0.00 N ATOM 0 H LYS A 32 3.336 -3.335 3.782 1.00 0.00 H new ATOM 0 HA LYS A 32 1.058 -4.724 3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.318 -4.788 1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.941 -5.846 1.714 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.475 -3.736 1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.960 -2.817 1.799 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.335 -3.518 -0.414 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.352 -4.958 -0.237 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.017 -3.558 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.650 -3.324 0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.413 -1.193 -0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.913 -1.351 0.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.131 -1.516 -1.449 1.00 0.00 H new ATOM 483 N ARG A 33 3.558 -6.764 4.473 1.00 0.00 N ATOM 484 CA ARG A 33 3.911 -8.104 4.925 1.00 0.00 C ATOM 485 C ARG A 33 3.278 -8.405 6.280 1.00 0.00 C ATOM 486 O ARG A 33 2.727 -9.485 6.494 1.00 0.00 O ATOM 487 CB ARG A 33 5.431 -8.250 5.016 1.00 0.00 C ATOM 488 CG ARG A 33 6.160 -7.830 3.750 1.00 0.00 C ATOM 489 CD ARG A 33 7.644 -8.152 3.829 1.00 0.00 C ATOM 490 NE ARG A 33 7.904 -9.580 3.667 1.00 0.00 N ATOM 491 CZ ARG A 33 9.093 -10.079 3.348 1.00 0.00 C ATOM 492 NH1 ARG A 33 10.126 -9.270 3.158 1.00 0.00 N ATOM 493 NH2 ARG A 33 9.250 -11.390 3.218 1.00 0.00 N ATOM 0 H ARG A 33 4.341 -6.112 4.434 1.00 0.00 H new ATOM 0 HA ARG A 33 3.527 -8.819 4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.796 -7.651 5.851 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.675 -9.289 5.238 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.722 -8.338 2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.027 -6.760 3.590 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.177 -7.597 3.057 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.037 -7.819 4.790 1.00 0.00 H new ATOM 0 HE ARG A 33 7.130 -10.230 3.806 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.009 -8.262 3.257 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.038 -9.656 2.913 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.457 -12.015 3.363 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.163 -11.772 2.973 1.00 0.00 H new ATOM 507 N VAL A 34 3.363 -7.443 7.194 1.00 0.00 N ATOM 508 CA VAL A 34 2.798 -7.604 8.528 1.00 0.00 C ATOM 509 C VAL A 34 1.391 -8.187 8.463 1.00 0.00 C ATOM 510 O VAL A 34 0.974 -8.931 9.351 1.00 0.00 O ATOM 511 CB VAL A 34 2.752 -6.262 9.284 1.00 0.00 C ATOM 512 CG1 VAL A 34 1.510 -5.474 8.897 1.00 0.00 C ATOM 513 CG2 VAL A 34 2.799 -6.496 10.786 1.00 0.00 C ATOM 0 H VAL A 34 3.818 -6.544 7.034 1.00 0.00 H new ATOM 0 HA VAL A 34 3.449 -8.293 9.066 1.00 0.00 H new ATOM 0 HB VAL A 34 3.627 -5.676 9.003 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.494 -4.529 9.441 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.524 -5.276 7.825 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.620 -6.051 9.147 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.766 -5.538 11.305 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.944 -7.101 11.087 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.721 -7.017 11.044 1.00 0.00 H new ATOM 523 N HIS A 35 0.663 -7.844 7.405 1.00 0.00 N ATOM 524 CA HIS A 35 -0.699 -8.334 7.223 1.00 0.00 C ATOM 525 C HIS A 35 -0.696 -9.796 6.789 1.00 0.00 C ATOM 526 O HIS A 35 -1.416 -10.624 7.349 1.00 0.00 O ATOM 527 CB HIS A 35 -1.436 -7.483 6.188 1.00 0.00 C ATOM 528 CG HIS A 35 -1.882 -6.154 6.713 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.782 -6.017 7.749 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.545 -4.897 6.340 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.981 -4.733 7.990 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.242 -4.032 7.149 1.00 0.00 N ATOM 0 H HIS A 35 0.993 -7.229 6.661 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.217 -8.258 8.179 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.784 -7.325 5.329 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.306 -8.034 5.830 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.225 -6.787 8.251 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.857 -4.625 5.553 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.636 -4.326 8.746 1.00 0.00 H new ATOM 540 N THR A 36 0.118 -10.109 5.785 1.00 0.00 N ATOM 541 CA THR A 36 0.213 -11.471 5.274 1.00 0.00 C ATOM 542 C THR A 36 0.703 -12.430 6.353 1.00 0.00 C ATOM 543 O THR A 36 0.146 -13.511 6.535 1.00 0.00 O ATOM 544 CB THR A 36 1.161 -11.551 4.062 1.00 0.00 C ATOM 545 OG1 THR A 36 0.698 -10.684 3.020 1.00 0.00 O ATOM 546 CG2 THR A 36 1.252 -12.977 3.540 1.00 0.00 C ATOM 0 H THR A 36 0.721 -9.437 5.310 1.00 0.00 H new ATOM 0 HA THR A 36 -0.790 -11.762 4.961 1.00 0.00 H new ATOM 0 HB THR A 36 2.153 -11.235 4.383 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.307 -10.739 2.254 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.927 -13.009 2.685 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.632 -13.629 4.327 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.262 -13.316 3.234 1.00 0.00 H new ATOM 554 N GLY A 37 1.750 -12.026 7.066 1.00 0.00 N ATOM 555 CA GLY A 37 2.297 -12.862 8.119 1.00 0.00 C ATOM 556 C GLY A 37 1.228 -13.656 8.843 1.00 0.00 C ATOM 557 O GLY A 37 1.366 -14.864 9.033 1.00 0.00 O ATOM 0 H GLY A 37 2.229 -11.135 6.933 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.028 -13.548 7.691 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.829 -12.237 8.836 1.00 0.00 H new ATOM 561 N GLU A 38 0.161 -12.975 9.250 1.00 0.00 N ATOM 562 CA GLU A 38 -0.934 -13.625 9.961 1.00 0.00 C ATOM 563 C GLU A 38 -1.656 -14.619 9.055 1.00 0.00 C ATOM 564 O GLU A 38 -2.635 -14.273 8.393 1.00 0.00 O ATOM 565 CB GLU A 38 -1.923 -12.582 10.483 1.00 0.00 C ATOM 566 CG GLU A 38 -2.764 -13.071 11.651 1.00 0.00 C ATOM 567 CD GLU A 38 -3.888 -12.116 12.001 1.00 0.00 C ATOM 568 OE1 GLU A 38 -4.965 -12.211 11.377 1.00 0.00 O ATOM 569 OE2 GLU A 38 -3.690 -11.272 12.901 1.00 0.00 O ATOM 0 H GLU A 38 0.032 -11.974 9.100 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.513 -14.169 10.806 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.372 -11.693 10.790 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.585 -12.282 9.670 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.184 -14.047 11.408 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.124 -13.208 12.523 1.00 0.00 H new ATOM 576 N ARG A 39 -1.165 -15.853 9.030 1.00 0.00 N ATOM 577 CA ARG A 39 -1.762 -16.896 8.204 1.00 0.00 C ATOM 578 C ARG A 39 -2.729 -17.748 9.020 1.00 0.00 C ATOM 579 O ARG A 39 -2.698 -18.977 8.954 1.00 0.00 O ATOM 580 CB ARG A 39 -0.672 -17.783 7.598 1.00 0.00 C ATOM 581 CG ARG A 39 -1.160 -18.647 6.447 1.00 0.00 C ATOM 582 CD ARG A 39 -0.165 -19.748 6.116 1.00 0.00 C ATOM 583 NE ARG A 39 -0.337 -20.251 4.756 1.00 0.00 N ATOM 584 CZ ARG A 39 -0.048 -19.544 3.669 1.00 0.00 C ATOM 585 NH1 ARG A 39 0.425 -18.310 3.783 1.00 0.00 N ATOM 586 NH2 ARG A 39 -0.232 -20.070 2.465 1.00 0.00 N ATOM 0 H ARG A 39 -0.356 -16.156 9.572 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.318 -16.414 7.400 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.144 -17.152 7.247 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.265 -18.427 8.377 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.122 -19.090 6.706 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.322 -18.025 5.567 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.849 -19.368 6.236 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.284 -20.569 6.824 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.699 -21.197 4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.568 -17.902 4.707 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.646 -17.769 2.947 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.596 -21.018 2.373 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.010 -19.526 1.631 1.00 0.00 H new ATOM 600 N SER A 40 -3.588 -17.087 9.790 1.00 0.00 N ATOM 601 CA SER A 40 -4.562 -17.783 10.622 1.00 0.00 C ATOM 602 C SER A 40 -5.332 -18.817 9.807 1.00 0.00 C ATOM 603 O SER A 40 -5.740 -18.554 8.676 1.00 0.00 O ATOM 604 CB SER A 40 -5.535 -16.784 11.250 1.00 0.00 C ATOM 605 OG SER A 40 -6.218 -17.359 12.351 1.00 0.00 O ATOM 0 H SER A 40 -3.629 -16.070 9.855 1.00 0.00 H new ATOM 0 HA SER A 40 -4.022 -18.300 11.415 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.990 -15.899 11.578 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.257 -16.455 10.502 1.00 0.00 H new ATOM 0 HG SER A 40 -6.832 -16.699 12.736 1.00 0.00 H new ATOM 611 N SER A 41 -5.528 -19.996 10.391 1.00 0.00 N ATOM 612 CA SER A 41 -6.246 -21.072 9.718 1.00 0.00 C ATOM 613 C SER A 41 -7.566 -20.568 9.143 1.00 0.00 C ATOM 614 O SER A 41 -8.377 -19.971 9.850 1.00 0.00 O ATOM 615 CB SER A 41 -6.507 -22.224 10.690 1.00 0.00 C ATOM 616 OG SER A 41 -7.151 -21.765 11.865 1.00 0.00 O ATOM 0 H SER A 41 -5.200 -20.229 11.328 1.00 0.00 H new ATOM 0 HA SER A 41 -5.626 -21.432 8.897 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.125 -22.980 10.205 1.00 0.00 H new ATOM 0 HB3 SER A 41 -5.564 -22.703 10.952 1.00 0.00 H new ATOM 0 HG SER A 41 -7.715 -20.993 11.649 1.00 0.00 H new ATOM 622 N GLY A 42 -7.775 -20.813 7.853 1.00 0.00 N ATOM 623 CA GLY A 42 -8.998 -20.378 7.204 1.00 0.00 C ATOM 624 C GLY A 42 -9.456 -21.340 6.125 1.00 0.00 C ATOM 625 O GLY A 42 -8.828 -22.369 5.874 1.00 0.00 O ATOM 0 H GLY A 42 -7.119 -21.305 7.246 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.785 -20.274 7.951 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.842 -19.392 6.765 1.00 0.00 H new ATOM 629 N PRO A 43 -10.576 -21.008 5.467 1.00 0.00 N ATOM 630 CA PRO A 43 -11.143 -21.838 4.400 1.00 0.00 C ATOM 631 C PRO A 43 -10.284 -21.829 3.141 1.00 0.00 C ATOM 632 O PRO A 43 -10.275 -22.795 2.377 1.00 0.00 O ATOM 633 CB PRO A 43 -12.500 -21.185 4.127 1.00 0.00 C ATOM 634 CG PRO A 43 -12.332 -19.768 4.554 1.00 0.00 C ATOM 635 CD PRO A 43 -11.376 -19.796 5.714 1.00 0.00 C ATOM 0 HA PRO A 43 -11.210 -22.886 4.690 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.766 -21.252 3.072 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.295 -21.676 4.688 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.940 -19.159 3.740 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -13.288 -19.332 4.846 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.753 -18.902 5.743 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.902 -19.849 6.667 1.00 0.00 H new ATOM 643 N SER A 44 -9.563 -20.733 2.929 1.00 0.00 N ATOM 644 CA SER A 44 -8.703 -20.597 1.760 1.00 0.00 C ATOM 645 C SER A 44 -7.617 -21.669 1.757 1.00 0.00 C ATOM 646 O SER A 44 -6.860 -21.805 2.718 1.00 0.00 O ATOM 647 CB SER A 44 -8.063 -19.208 1.729 1.00 0.00 C ATOM 648 OG SER A 44 -8.943 -18.255 1.157 1.00 0.00 O ATOM 0 H SER A 44 -9.557 -19.926 3.552 1.00 0.00 H new ATOM 0 HA SER A 44 -9.319 -20.725 0.870 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.799 -18.903 2.742 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.137 -19.243 1.155 1.00 0.00 H new ATOM 0 HG SER A 44 -8.512 -17.375 1.150 1.00 0.00 H new ATOM 654 N SER A 45 -7.547 -22.429 0.669 1.00 0.00 N ATOM 655 CA SER A 45 -6.557 -23.492 0.541 1.00 0.00 C ATOM 656 C SER A 45 -5.387 -23.043 -0.330 1.00 0.00 C ATOM 657 O SER A 45 -5.353 -21.910 -0.807 1.00 0.00 O ATOM 658 CB SER A 45 -7.199 -24.747 -0.055 1.00 0.00 C ATOM 659 OG SER A 45 -7.721 -25.584 0.962 1.00 0.00 O ATOM 0 H SER A 45 -8.164 -22.328 -0.137 1.00 0.00 H new ATOM 0 HA SER A 45 -6.178 -23.724 1.537 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.997 -24.461 -0.740 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.460 -25.296 -0.638 1.00 0.00 H new ATOM 0 HG SER A 45 -8.127 -26.378 0.556 1.00 0.00 H new ATOM 665 N GLY A 46 -4.429 -23.943 -0.533 1.00 0.00 N ATOM 666 CA GLY A 46 -3.271 -23.622 -1.346 1.00 0.00 C ATOM 667 C GLY A 46 -2.802 -24.799 -2.178 1.00 0.00 C ATOM 668 O GLY A 46 -3.547 -25.768 -2.318 1.00 0.00 O ATOM 0 H GLY A 46 -4.435 -24.888 -0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.514 -22.789 -2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.458 -23.291 -0.700 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.997 -2.233 6.446 1.00 0.00 ZN