USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 315 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 THR OG1 : rot 180:sc= 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 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.968 K(o=-0.97,f=-4.5!) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0216 (180deg=-0.218) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.28) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.69,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 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 22.429 21.794 -12.334 1.00 0.00 N ATOM 2 CA GLY A 1 21.517 22.667 -11.619 1.00 0.00 C ATOM 3 C GLY A 1 20.247 22.943 -12.400 1.00 0.00 C ATOM 4 O GLY A 1 20.298 23.263 -13.588 1.00 0.00 O ATOM 0 H1 GLY A 1 23.281 21.636 -11.759 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.963 20.883 -12.520 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.698 22.236 -13.236 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.260 22.213 -10.662 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.018 23.610 -11.401 1.00 0.00 H new ATOM 8 N SER A 2 19.105 22.818 -11.733 1.00 0.00 N ATOM 9 CA SER A 2 17.816 23.051 -12.374 1.00 0.00 C ATOM 10 C SER A 2 16.734 23.327 -11.334 1.00 0.00 C ATOM 11 O SER A 2 16.845 22.911 -10.181 1.00 0.00 O ATOM 12 CB SER A 2 17.422 21.845 -13.229 1.00 0.00 C ATOM 13 OG SER A 2 16.268 22.124 -14.003 1.00 0.00 O ATOM 0 H SER A 2 19.046 22.557 -10.749 1.00 0.00 H new ATOM 0 HA SER A 2 17.910 23.927 -13.016 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.249 21.576 -13.887 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.233 20.985 -12.586 1.00 0.00 H new ATOM 0 HG SER A 2 16.038 21.338 -14.542 1.00 0.00 H new ATOM 19 N SER A 3 15.687 24.031 -11.751 1.00 0.00 N ATOM 20 CA SER A 3 14.585 24.366 -10.855 1.00 0.00 C ATOM 21 C SER A 3 13.298 23.675 -11.295 1.00 0.00 C ATOM 22 O SER A 3 13.226 23.107 -12.384 1.00 0.00 O ATOM 23 CB SER A 3 14.376 25.881 -10.815 1.00 0.00 C ATOM 24 OG SER A 3 13.706 26.335 -11.979 1.00 0.00 O ATOM 0 H SER A 3 15.578 24.381 -12.703 1.00 0.00 H new ATOM 0 HA SER A 3 14.842 24.015 -9.856 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.797 26.148 -9.931 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.340 26.382 -10.728 1.00 0.00 H new ATOM 0 HG SER A 3 13.583 27.306 -11.928 1.00 0.00 H new ATOM 30 N GLY A 4 12.283 23.728 -10.438 1.00 0.00 N ATOM 31 CA GLY A 4 11.012 23.104 -10.755 1.00 0.00 C ATOM 32 C GLY A 4 11.019 21.610 -10.494 1.00 0.00 C ATOM 33 O GLY A 4 11.931 20.903 -10.922 1.00 0.00 O ATOM 0 H GLY A 4 12.318 24.192 -9.530 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.224 23.570 -10.163 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.773 23.286 -11.803 1.00 0.00 H new ATOM 37 N SER A 5 9.999 21.129 -9.790 1.00 0.00 N ATOM 38 CA SER A 5 9.894 19.711 -9.469 1.00 0.00 C ATOM 39 C SER A 5 8.473 19.354 -9.042 1.00 0.00 C ATOM 40 O SER A 5 7.984 19.827 -8.016 1.00 0.00 O ATOM 41 CB SER A 5 10.879 19.344 -8.358 1.00 0.00 C ATOM 42 OG SER A 5 10.828 17.958 -8.068 1.00 0.00 O ATOM 0 H SER A 5 9.234 21.701 -9.431 1.00 0.00 H new ATOM 0 HA SER A 5 10.139 19.142 -10.366 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.890 19.619 -8.659 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.647 19.915 -7.459 1.00 0.00 H new ATOM 0 HG SER A 5 11.468 17.749 -7.356 1.00 0.00 H new ATOM 48 N SER A 6 7.816 18.517 -9.838 1.00 0.00 N ATOM 49 CA SER A 6 6.449 18.099 -9.546 1.00 0.00 C ATOM 50 C SER A 6 6.436 16.945 -8.549 1.00 0.00 C ATOM 51 O SER A 6 7.077 15.917 -8.764 1.00 0.00 O ATOM 52 CB SER A 6 5.734 17.685 -10.834 1.00 0.00 C ATOM 53 OG SER A 6 4.329 17.667 -10.654 1.00 0.00 O ATOM 0 H SER A 6 8.207 18.115 -10.690 1.00 0.00 H new ATOM 0 HA SER A 6 5.923 18.944 -9.103 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.992 18.377 -11.636 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.077 16.697 -11.143 1.00 0.00 H new ATOM 0 HG SER A 6 3.895 17.401 -11.492 1.00 0.00 H new ATOM 59 N GLY A 7 5.699 17.123 -7.457 1.00 0.00 N ATOM 60 CA GLY A 7 5.615 16.089 -6.442 1.00 0.00 C ATOM 61 C GLY A 7 4.395 16.245 -5.555 1.00 0.00 C ATOM 62 O GLY A 7 3.318 15.741 -5.874 1.00 0.00 O ATOM 0 H GLY A 7 5.159 17.965 -7.257 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.587 15.112 -6.924 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.514 16.115 -5.826 1.00 0.00 H new ATOM 66 N THR A 8 4.563 16.944 -4.437 1.00 0.00 N ATOM 67 CA THR A 8 3.468 17.162 -3.500 1.00 0.00 C ATOM 68 C THR A 8 2.477 18.185 -4.042 1.00 0.00 C ATOM 69 O THR A 8 2.857 19.121 -4.745 1.00 0.00 O ATOM 70 CB THR A 8 3.987 17.642 -2.131 1.00 0.00 C ATOM 71 OG1 THR A 8 2.922 17.638 -1.175 1.00 0.00 O ATOM 72 CG2 THR A 8 4.576 19.041 -2.236 1.00 0.00 C ATOM 0 H THR A 8 5.447 17.369 -4.158 1.00 0.00 H new ATOM 0 HA THR A 8 2.964 16.204 -3.374 1.00 0.00 H new ATOM 0 HB THR A 8 4.771 16.959 -1.804 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.260 17.943 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.936 19.359 -1.257 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.406 19.034 -2.943 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.809 19.734 -2.583 1.00 0.00 H new ATOM 80 N GLY A 9 1.202 18.002 -3.709 1.00 0.00 N ATOM 81 CA GLY A 9 0.176 18.918 -4.171 1.00 0.00 C ATOM 82 C GLY A 9 -0.987 18.201 -4.828 1.00 0.00 C ATOM 83 O GLY A 9 -1.977 17.878 -4.172 1.00 0.00 O ATOM 0 H GLY A 9 0.862 17.236 -3.128 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.191 19.503 -3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.613 19.621 -4.880 1.00 0.00 H new ATOM 87 N VAL A 10 -0.869 17.954 -6.129 1.00 0.00 N ATOM 88 CA VAL A 10 -1.920 17.272 -6.876 1.00 0.00 C ATOM 89 C VAL A 10 -1.630 15.779 -6.993 1.00 0.00 C ATOM 90 O VAL A 10 -0.474 15.357 -6.979 1.00 0.00 O ATOM 91 CB VAL A 10 -2.080 17.865 -8.288 1.00 0.00 C ATOM 92 CG1 VAL A 10 -0.872 17.528 -9.149 1.00 0.00 C ATOM 93 CG2 VAL A 10 -3.362 17.362 -8.934 1.00 0.00 C ATOM 0 H VAL A 10 -0.057 18.216 -6.687 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.848 17.417 -6.322 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.144 18.950 -8.203 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.003 17.955 -10.143 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.027 17.941 -8.692 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.773 16.445 -9.230 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.459 17.791 -9.931 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.330 16.275 -9.008 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.217 17.659 -8.326 1.00 0.00 H new ATOM 103 N LYS A 11 -2.688 14.985 -7.110 1.00 0.00 N ATOM 104 CA LYS A 11 -2.550 13.538 -7.232 1.00 0.00 C ATOM 105 C LYS A 11 -1.625 12.987 -6.151 1.00 0.00 C ATOM 106 O LYS A 11 -0.749 12.163 -6.411 1.00 0.00 O ATOM 107 CB LYS A 11 -2.009 13.172 -8.616 1.00 0.00 C ATOM 108 CG LYS A 11 -2.989 13.445 -9.744 1.00 0.00 C ATOM 109 CD LYS A 11 -4.178 12.501 -9.689 1.00 0.00 C ATOM 110 CE LYS A 11 -5.176 12.798 -10.799 1.00 0.00 C ATOM 111 NZ LYS A 11 -6.088 11.647 -11.046 1.00 0.00 N ATOM 0 H LYS A 11 -3.652 15.319 -7.123 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.536 13.092 -7.104 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.092 13.733 -8.799 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.743 12.115 -8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.338 14.476 -9.683 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.481 13.337 -10.703 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.831 11.471 -9.776 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.671 12.591 -8.721 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.764 13.677 -10.534 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.638 13.039 -11.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.753 11.888 -11.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.529 10.815 -11.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.620 11.433 -10.178 1.00 0.00 H new ATOM 125 N PRO A 12 -1.824 13.451 -4.908 1.00 0.00 N ATOM 126 CA PRO A 12 -1.019 13.016 -3.763 1.00 0.00 C ATOM 127 C PRO A 12 -1.300 11.568 -3.373 1.00 0.00 C ATOM 128 O PRO A 12 -0.665 11.025 -2.469 1.00 0.00 O ATOM 129 CB PRO A 12 -1.454 13.965 -2.643 1.00 0.00 C ATOM 130 CG PRO A 12 -2.829 14.393 -3.022 1.00 0.00 C ATOM 131 CD PRO A 12 -2.851 14.434 -4.525 1.00 0.00 C ATOM 0 HA PRO A 12 0.049 13.050 -3.979 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.448 13.464 -1.675 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.781 14.819 -2.564 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.574 13.695 -2.640 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.063 15.371 -2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.831 14.166 -4.920 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.616 15.429 -4.903 1.00 0.00 H new ATOM 139 N TYR A 13 -2.253 10.950 -4.061 1.00 0.00 N ATOM 140 CA TYR A 13 -2.618 9.566 -3.785 1.00 0.00 C ATOM 141 C TYR A 13 -2.232 8.658 -4.949 1.00 0.00 C ATOM 142 O TYR A 13 -2.863 8.681 -6.005 1.00 0.00 O ATOM 143 CB TYR A 13 -4.120 9.457 -3.516 1.00 0.00 C ATOM 144 CG TYR A 13 -4.631 10.468 -2.514 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.627 10.190 -1.153 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.116 11.702 -2.930 1.00 0.00 C ATOM 147 CE1 TYR A 13 -5.094 11.111 -0.235 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.583 12.630 -2.019 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.570 12.330 -0.673 1.00 0.00 C ATOM 150 OH TYR A 13 -6.034 13.250 0.239 1.00 0.00 O ATOM 0 H TYR A 13 -2.787 11.385 -4.814 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.072 9.243 -2.899 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.659 9.584 -4.455 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.344 8.454 -3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.253 9.238 -0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.128 11.940 -3.983 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.087 10.878 0.820 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.956 13.585 -2.359 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.332 14.056 -0.232 1.00 0.00 H new ATOM 160 N GLY A 14 -1.189 7.858 -4.746 1.00 0.00 N ATOM 161 CA GLY A 14 -0.736 6.953 -5.785 1.00 0.00 C ATOM 162 C GLY A 14 -0.711 5.508 -5.326 1.00 0.00 C ATOM 163 O GLY A 14 -0.907 5.221 -4.145 1.00 0.00 O ATOM 0 H GLY A 14 -0.650 7.821 -3.881 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.390 7.044 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.263 7.246 -6.107 1.00 0.00 H new ATOM 167 N CYS A 15 -0.471 4.596 -6.262 1.00 0.00 N ATOM 168 CA CYS A 15 -0.423 3.173 -5.948 1.00 0.00 C ATOM 169 C CYS A 15 1.006 2.644 -6.035 1.00 0.00 C ATOM 170 O CYS A 15 1.791 3.083 -6.875 1.00 0.00 O ATOM 171 CB CYS A 15 -1.327 2.388 -6.902 1.00 0.00 C ATOM 172 SG CYS A 15 -1.714 0.700 -6.339 1.00 0.00 S ATOM 0 H CYS A 15 -0.307 4.817 -7.244 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.780 3.040 -4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.259 2.937 -7.037 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.846 2.332 -7.878 1.00 0.00 H new ATOM 177 N SER A 16 1.335 1.699 -5.160 1.00 0.00 N ATOM 178 CA SER A 16 2.670 1.113 -5.134 1.00 0.00 C ATOM 179 C SER A 16 2.736 -0.127 -6.021 1.00 0.00 C ATOM 180 O SER A 16 3.627 -0.256 -6.859 1.00 0.00 O ATOM 181 CB SER A 16 3.064 0.751 -3.701 1.00 0.00 C ATOM 182 OG SER A 16 4.468 0.828 -3.523 1.00 0.00 O ATOM 0 H SER A 16 0.696 1.323 -4.460 1.00 0.00 H new ATOM 0 HA SER A 16 3.372 1.852 -5.520 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.568 1.425 -3.003 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.720 -0.257 -3.469 1.00 0.00 H new ATOM 0 HG SER A 16 4.694 0.594 -2.599 1.00 0.00 H new ATOM 188 N GLN A 17 1.785 -1.035 -5.828 1.00 0.00 N ATOM 189 CA GLN A 17 1.735 -2.266 -6.609 1.00 0.00 C ATOM 190 C GLN A 17 1.959 -1.980 -8.090 1.00 0.00 C ATOM 191 O GLN A 17 2.677 -2.711 -8.773 1.00 0.00 O ATOM 192 CB GLN A 17 0.390 -2.967 -6.410 1.00 0.00 C ATOM 193 CG GLN A 17 0.146 -3.420 -4.980 1.00 0.00 C ATOM 194 CD GLN A 17 -1.241 -3.999 -4.780 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.515 -5.134 -5.172 1.00 0.00 O ATOM 196 NE2 GLN A 17 -2.125 -3.222 -4.166 1.00 0.00 N ATOM 0 H GLN A 17 1.039 -0.942 -5.138 1.00 0.00 H new ATOM 0 HA GLN A 17 2.533 -2.921 -6.260 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.411 -2.291 -6.710 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.340 -3.833 -7.070 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.891 -4.168 -4.708 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.283 -2.574 -4.306 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.856 -2.288 -3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.074 -3.559 -4.003 1.00 0.00 H new ATOM 205 N CYS A 18 1.339 -0.912 -8.582 1.00 0.00 N ATOM 206 CA CYS A 18 1.469 -0.529 -9.982 1.00 0.00 C ATOM 207 C CYS A 18 1.773 0.961 -10.113 1.00 0.00 C ATOM 208 O CYS A 18 1.868 1.675 -9.115 1.00 0.00 O ATOM 209 CB CYS A 18 0.187 -0.868 -10.746 1.00 0.00 C ATOM 210 SG CYS A 18 -1.311 -0.084 -10.070 1.00 0.00 S ATOM 0 H CYS A 18 0.741 -0.296 -8.031 1.00 0.00 H new ATOM 0 HA CYS A 18 2.299 -1.090 -10.411 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.305 -0.564 -11.786 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.051 -1.949 -10.744 1.00 0.00 H new ATOM 215 N ALA A 19 1.924 1.422 -11.350 1.00 0.00 N ATOM 216 CA ALA A 19 2.215 2.826 -11.612 1.00 0.00 C ATOM 217 C ALA A 19 0.944 3.595 -11.958 1.00 0.00 C ATOM 218 O ALA A 19 0.539 3.654 -13.119 1.00 0.00 O ATOM 219 CB ALA A 19 3.234 2.954 -12.734 1.00 0.00 C ATOM 0 H ALA A 19 1.850 0.843 -12.187 1.00 0.00 H new ATOM 0 HA ALA A 19 2.635 3.260 -10.704 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.441 4.008 -12.919 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.156 2.447 -12.448 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.836 2.498 -13.641 1.00 0.00 H new ATOM 225 N LYS A 20 0.318 4.181 -10.944 1.00 0.00 N ATOM 226 CA LYS A 20 -0.907 4.947 -11.140 1.00 0.00 C ATOM 227 C LYS A 20 -1.023 6.063 -10.107 1.00 0.00 C ATOM 228 O LYS A 20 -0.389 6.016 -9.052 1.00 0.00 O ATOM 229 CB LYS A 20 -2.128 4.028 -11.052 1.00 0.00 C ATOM 230 CG LYS A 20 -2.131 2.919 -12.091 1.00 0.00 C ATOM 231 CD LYS A 20 -3.539 2.425 -12.375 1.00 0.00 C ATOM 232 CE LYS A 20 -3.587 1.569 -13.631 1.00 0.00 C ATOM 233 NZ LYS A 20 -3.378 2.379 -14.863 1.00 0.00 N ATOM 0 H LYS A 20 0.639 4.140 -9.977 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.869 5.397 -12.132 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.166 3.583 -10.058 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.032 4.626 -11.169 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.679 3.283 -13.014 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.517 2.089 -11.741 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.901 1.846 -11.525 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.209 3.277 -12.489 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.823 0.794 -13.572 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.550 1.062 -13.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.681 1.832 -15.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.937 3.254 -14.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.370 2.618 -14.955 1.00 0.00 H new ATOM 247 N THR A 21 -1.837 7.068 -10.416 1.00 0.00 N ATOM 248 CA THR A 21 -2.036 8.195 -9.514 1.00 0.00 C ATOM 249 C THR A 21 -3.516 8.535 -9.377 1.00 0.00 C ATOM 250 O THR A 21 -4.324 8.195 -10.241 1.00 0.00 O ATOM 251 CB THR A 21 -1.277 9.444 -10.001 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.532 9.660 -11.394 1.00 0.00 O ATOM 253 CG2 THR A 21 0.219 9.292 -9.772 1.00 0.00 C ATOM 0 H THR A 21 -2.369 7.124 -11.284 1.00 0.00 H new ATOM 0 HA THR A 21 -1.643 7.896 -8.542 1.00 0.00 H new ATOM 0 HB THR A 21 -1.630 10.302 -9.430 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.047 10.457 -11.696 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.734 10.186 -10.124 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.412 9.157 -8.708 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.585 8.424 -10.320 1.00 0.00 H new ATOM 261 N PHE A 22 -3.864 9.209 -8.286 1.00 0.00 N ATOM 262 CA PHE A 22 -5.248 9.595 -8.035 1.00 0.00 C ATOM 263 C PHE A 22 -5.315 10.904 -7.255 1.00 0.00 C ATOM 264 O PHE A 22 -4.434 11.205 -6.449 1.00 0.00 O ATOM 265 CB PHE A 22 -5.976 8.491 -7.265 1.00 0.00 C ATOM 266 CG PHE A 22 -5.858 7.137 -7.902 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.714 6.760 -8.924 1.00 0.00 C ATOM 268 CD2 PHE A 22 -4.890 6.240 -7.480 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.608 5.514 -9.513 1.00 0.00 C ATOM 270 CE2 PHE A 22 -4.778 4.993 -8.065 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.639 4.629 -9.082 1.00 0.00 C ATOM 0 H PHE A 22 -3.207 9.499 -7.562 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.738 9.741 -8.997 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.577 8.443 -6.252 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.031 8.753 -7.181 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.473 7.448 -9.265 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.215 6.519 -6.684 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.282 5.233 -10.309 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.018 4.304 -7.727 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.555 3.654 -9.539 1.00 0.00 H new ATOM 281 N SER A 23 -6.365 11.680 -7.502 1.00 0.00 N ATOM 282 CA SER A 23 -6.546 12.960 -6.826 1.00 0.00 C ATOM 283 C SER A 23 -7.198 12.767 -5.461 1.00 0.00 C ATOM 284 O SER A 23 -6.756 13.335 -4.462 1.00 0.00 O ATOM 285 CB SER A 23 -7.398 13.898 -7.684 1.00 0.00 C ATOM 286 OG SER A 23 -7.060 15.253 -7.448 1.00 0.00 O ATOM 0 H SER A 23 -7.104 11.445 -8.165 1.00 0.00 H new ATOM 0 HA SER A 23 -5.563 13.407 -6.679 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.254 13.662 -8.738 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.454 13.740 -7.463 1.00 0.00 H new ATOM 0 HG SER A 23 -7.617 15.832 -8.009 1.00 0.00 H new ATOM 292 N LEU A 24 -8.253 11.961 -5.426 1.00 0.00 N ATOM 293 CA LEU A 24 -8.969 11.691 -4.184 1.00 0.00 C ATOM 294 C LEU A 24 -8.525 10.364 -3.577 1.00 0.00 C ATOM 295 O LEU A 24 -8.265 9.397 -4.293 1.00 0.00 O ATOM 296 CB LEU A 24 -10.478 11.670 -4.435 1.00 0.00 C ATOM 297 CG LEU A 24 -11.100 12.988 -4.896 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.413 12.735 -5.619 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.312 13.920 -3.711 1.00 0.00 C ATOM 0 H LEU A 24 -8.632 11.483 -6.243 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.736 12.489 -3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.691 10.909 -5.186 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.975 11.359 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.413 13.468 -5.593 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.841 13.685 -5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.233 12.106 -6.490 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.108 12.233 -4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.756 14.854 -4.057 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.979 13.447 -2.991 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.353 14.128 -3.236 1.00 0.00 H new ATOM 311 N LYS A 25 -8.442 10.323 -2.251 1.00 0.00 N ATOM 312 CA LYS A 25 -8.032 9.115 -1.546 1.00 0.00 C ATOM 313 C LYS A 25 -8.968 7.954 -1.868 1.00 0.00 C ATOM 314 O LYS A 25 -8.532 6.907 -2.347 1.00 0.00 O ATOM 315 CB LYS A 25 -8.011 9.363 -0.036 1.00 0.00 C ATOM 316 CG LYS A 25 -7.135 8.386 0.729 1.00 0.00 C ATOM 317 CD LYS A 25 -7.466 8.383 2.212 1.00 0.00 C ATOM 318 CE LYS A 25 -6.924 9.623 2.906 1.00 0.00 C ATOM 319 NZ LYS A 25 -7.477 9.776 4.281 1.00 0.00 N ATOM 0 H LYS A 25 -8.654 11.114 -1.643 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.028 8.853 -1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.659 10.377 0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.029 9.302 0.348 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.268 7.383 0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.087 8.650 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.547 8.334 2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.047 7.491 2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.837 9.565 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.169 10.506 2.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.083 10.633 4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.513 9.857 4.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.222 8.945 4.852 1.00 0.00 H new ATOM 333 N SER A 26 -10.256 8.147 -1.603 1.00 0.00 N ATOM 334 CA SER A 26 -11.253 7.115 -1.862 1.00 0.00 C ATOM 335 C SER A 26 -10.962 6.397 -3.177 1.00 0.00 C ATOM 336 O SER A 26 -10.973 5.168 -3.240 1.00 0.00 O ATOM 337 CB SER A 26 -12.654 7.728 -1.902 1.00 0.00 C ATOM 338 OG SER A 26 -12.701 8.837 -2.783 1.00 0.00 O ATOM 0 H SER A 26 -10.634 9.009 -1.209 1.00 0.00 H new ATOM 0 HA SER A 26 -11.206 6.387 -1.052 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.375 6.975 -2.221 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.945 8.043 -0.900 1.00 0.00 H new ATOM 0 HG SER A 26 -13.607 9.210 -2.792 1.00 0.00 H new ATOM 344 N GLN A 27 -10.703 7.174 -4.223 1.00 0.00 N ATOM 345 CA GLN A 27 -10.410 6.613 -5.537 1.00 0.00 C ATOM 346 C GLN A 27 -9.291 5.580 -5.450 1.00 0.00 C ATOM 347 O GLN A 27 -9.413 4.471 -5.973 1.00 0.00 O ATOM 348 CB GLN A 27 -10.020 7.723 -6.514 1.00 0.00 C ATOM 349 CG GLN A 27 -11.173 8.644 -6.879 1.00 0.00 C ATOM 350 CD GLN A 27 -12.418 7.885 -7.294 1.00 0.00 C ATOM 351 OE1 GLN A 27 -12.369 7.023 -8.172 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.543 8.203 -6.664 1.00 0.00 N ATOM 0 H GLN A 27 -10.690 8.193 -4.187 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.310 6.118 -5.902 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.217 8.316 -6.076 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.624 7.272 -7.424 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.408 9.281 -6.026 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.865 9.301 -7.692 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.537 8.924 -5.943 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.413 7.726 -6.902 1.00 0.00 H new ATOM 361 N LEU A 28 -8.201 5.950 -4.787 1.00 0.00 N ATOM 362 CA LEU A 28 -7.059 5.056 -4.632 1.00 0.00 C ATOM 363 C LEU A 28 -7.409 3.877 -3.730 1.00 0.00 C ATOM 364 O LEU A 28 -7.136 2.724 -4.064 1.00 0.00 O ATOM 365 CB LEU A 28 -5.865 5.817 -4.054 1.00 0.00 C ATOM 366 CG LEU A 28 -4.662 4.967 -3.642 1.00 0.00 C ATOM 367 CD1 LEU A 28 -3.743 4.731 -4.830 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.904 5.632 -2.502 1.00 0.00 C ATOM 0 H LEU A 28 -8.084 6.863 -4.348 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.795 4.671 -5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.533 6.547 -4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.204 6.377 -3.183 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.027 4.001 -3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.893 4.125 -4.518 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.291 4.211 -5.616 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.386 5.688 -5.209 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.051 5.013 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.551 6.612 -2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.566 5.748 -1.644 1.00 0.00 H new ATOM 380 N ILE A 29 -8.018 4.174 -2.587 1.00 0.00 N ATOM 381 CA ILE A 29 -8.409 3.138 -1.638 1.00 0.00 C ATOM 382 C ILE A 29 -9.186 2.023 -2.331 1.00 0.00 C ATOM 383 O ILE A 29 -8.922 0.840 -2.114 1.00 0.00 O ATOM 384 CB ILE A 29 -9.268 3.714 -0.497 1.00 0.00 C ATOM 385 CG1 ILE A 29 -8.495 4.801 0.253 1.00 0.00 C ATOM 386 CG2 ILE A 29 -9.696 2.607 0.455 1.00 0.00 C ATOM 387 CD1 ILE A 29 -9.351 5.596 1.214 1.00 0.00 C ATOM 0 H ILE A 29 -8.251 5.123 -2.295 1.00 0.00 H new ATOM 0 HA ILE A 29 -7.489 2.731 -1.219 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.164 4.162 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.677 4.339 0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.047 5.482 -0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.302 3.030 1.256 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -10.280 1.865 -0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.812 2.132 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.738 6.348 1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.154 6.087 0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.778 4.926 1.960 1.00 0.00 H new ATOM 399 N VAL A 30 -10.144 2.409 -3.168 1.00 0.00 N ATOM 400 CA VAL A 30 -10.957 1.442 -3.896 1.00 0.00 C ATOM 401 C VAL A 30 -10.135 0.721 -4.958 1.00 0.00 C ATOM 402 O VAL A 30 -10.113 -0.509 -5.012 1.00 0.00 O ATOM 403 CB VAL A 30 -12.165 2.120 -4.570 1.00 0.00 C ATOM 404 CG1 VAL A 30 -12.960 1.110 -5.383 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.048 2.792 -3.529 1.00 0.00 C ATOM 0 H VAL A 30 -10.376 3.384 -3.359 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.317 0.717 -3.166 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.796 2.887 -5.250 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.809 1.608 -5.851 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.321 0.680 -6.154 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.320 0.318 -4.727 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.896 3.266 -4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.410 2.045 -2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.471 3.547 -2.995 1.00 0.00 H new ATOM 415 N HIS A 31 -9.459 1.494 -5.802 1.00 0.00 N ATOM 416 CA HIS A 31 -8.634 0.929 -6.863 1.00 0.00 C ATOM 417 C HIS A 31 -7.778 -0.217 -6.333 1.00 0.00 C ATOM 418 O HIS A 31 -7.699 -1.280 -6.949 1.00 0.00 O ATOM 419 CB HIS A 31 -7.740 2.009 -7.473 1.00 0.00 C ATOM 420 CG HIS A 31 -6.483 1.471 -8.084 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.467 0.740 -9.253 1.00 0.00 N ATOM 422 CD2 HIS A 31 -5.193 1.564 -7.683 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.223 0.404 -9.543 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.430 0.892 -8.606 1.00 0.00 N ATOM 0 H HIS A 31 -9.467 2.514 -5.771 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.296 0.538 -7.635 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.303 2.547 -8.235 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.478 2.732 -6.700 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.288 0.497 -9.807 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.831 2.072 -6.801 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.908 -0.172 -10.401 1.00 0.00 H new ATOM 432 N GLN A 32 -7.139 0.007 -5.190 1.00 0.00 N ATOM 433 CA GLN A 32 -6.288 -1.007 -4.579 1.00 0.00 C ATOM 434 C GLN A 32 -6.943 -2.382 -4.650 1.00 0.00 C ATOM 435 O GLN A 32 -6.291 -3.374 -4.978 1.00 0.00 O ATOM 436 CB GLN A 32 -5.992 -0.645 -3.122 1.00 0.00 C ATOM 437 CG GLN A 32 -4.896 0.397 -2.965 1.00 0.00 C ATOM 438 CD GLN A 32 -4.644 0.764 -1.516 1.00 0.00 C ATOM 439 OE1 GLN A 32 -4.742 2.052 -1.206 1.00 0.00 O flip ATOM 440 NE2 GLN A 32 -4.365 -0.099 -0.683 1.00 0.00 N flip ATOM 0 H GLN A 32 -7.194 0.882 -4.668 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.351 -1.042 -5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.905 -0.273 -2.656 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.704 -1.548 -2.583 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.974 0.018 -3.406 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.170 1.294 -3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.300 -1.077 -0.964 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.199 0.164 0.288 1.00 0.00 H new ATOM 449 N ARG A 33 -8.234 -2.434 -4.341 1.00 0.00 N ATOM 450 CA ARG A 33 -8.977 -3.688 -4.369 1.00 0.00 C ATOM 451 C ARG A 33 -8.704 -4.453 -5.661 1.00 0.00 C ATOM 452 O ARG A 33 -8.436 -5.655 -5.638 1.00 0.00 O ATOM 453 CB ARG A 33 -10.477 -3.421 -4.229 1.00 0.00 C ATOM 454 CG ARG A 33 -10.846 -2.672 -2.960 1.00 0.00 C ATOM 455 CD ARG A 33 -12.248 -3.027 -2.491 1.00 0.00 C ATOM 456 NE ARG A 33 -13.264 -2.654 -3.471 1.00 0.00 N ATOM 457 CZ ARG A 33 -14.465 -3.219 -3.537 1.00 0.00 C ATOM 458 NH1 ARG A 33 -14.797 -4.178 -2.684 1.00 0.00 N ATOM 459 NH2 ARG A 33 -15.335 -2.825 -4.457 1.00 0.00 N ATOM 0 H ARG A 33 -8.788 -1.622 -4.068 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.644 -4.297 -3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.817 -2.848 -5.091 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.010 -4.372 -4.248 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.128 -2.908 -2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.782 -1.599 -3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.306 -4.098 -2.299 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.453 -2.523 -1.547 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.040 -1.919 -4.142 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -14.130 -4.484 -1.975 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.719 -4.610 -2.736 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -15.083 -2.088 -5.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -16.257 -3.259 -4.507 1.00 0.00 H new ATOM 473 N SER A 34 -8.773 -3.749 -6.786 1.00 0.00 N ATOM 474 CA SER A 34 -8.537 -4.362 -8.088 1.00 0.00 C ATOM 475 C SER A 34 -7.470 -5.447 -7.992 1.00 0.00 C ATOM 476 O SER A 34 -7.637 -6.548 -8.518 1.00 0.00 O ATOM 477 CB SER A 34 -8.113 -3.302 -9.105 1.00 0.00 C ATOM 478 OG SER A 34 -8.155 -3.816 -10.425 1.00 0.00 O ATOM 0 H SER A 34 -8.991 -2.753 -6.822 1.00 0.00 H new ATOM 0 HA SER A 34 -9.468 -4.821 -8.420 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.770 -2.436 -9.028 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.104 -2.958 -8.877 1.00 0.00 H new ATOM 0 HG SER A 34 -7.881 -3.118 -11.057 1.00 0.00 H new ATOM 484 N HIS A 35 -6.370 -5.129 -7.316 1.00 0.00 N ATOM 485 CA HIS A 35 -5.274 -6.076 -7.149 1.00 0.00 C ATOM 486 C HIS A 35 -5.728 -7.301 -6.361 1.00 0.00 C ATOM 487 O HIS A 35 -5.524 -8.438 -6.786 1.00 0.00 O ATOM 488 CB HIS A 35 -4.096 -5.407 -6.439 1.00 0.00 C ATOM 489 CG HIS A 35 -3.568 -4.204 -7.159 1.00 0.00 C ATOM 490 ND1 HIS A 35 -2.715 -4.288 -8.239 1.00 0.00 N ATOM 491 CD2 HIS A 35 -3.779 -2.884 -6.950 1.00 0.00 C ATOM 492 CE1 HIS A 35 -2.422 -3.071 -8.661 1.00 0.00 C ATOM 493 NE2 HIS A 35 -3.056 -2.200 -7.896 1.00 0.00 N ATOM 0 H HIS A 35 -6.215 -4.222 -6.875 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.955 -6.401 -8.139 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.406 -5.113 -5.436 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.292 -6.133 -6.324 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.365 -5.154 -8.648 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.401 -2.449 -6.182 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.774 -2.829 -9.491 1.00 0.00 H new ATOM 501 N THR A 36 -6.346 -7.061 -5.208 1.00 0.00 N ATOM 502 CA THR A 36 -6.828 -8.143 -4.360 1.00 0.00 C ATOM 503 C THR A 36 -7.874 -8.985 -5.082 1.00 0.00 C ATOM 504 O THR A 36 -7.696 -10.188 -5.269 1.00 0.00 O ATOM 505 CB THR A 36 -7.435 -7.603 -3.051 1.00 0.00 C ATOM 506 OG1 THR A 36 -6.443 -6.882 -2.312 1.00 0.00 O ATOM 507 CG2 THR A 36 -7.983 -8.739 -2.200 1.00 0.00 C ATOM 0 H THR A 36 -6.524 -6.126 -4.841 1.00 0.00 H new ATOM 0 HA THR A 36 -5.965 -8.766 -4.123 1.00 0.00 H new ATOM 0 HB THR A 36 -8.256 -6.933 -3.306 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.837 -6.541 -1.482 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.406 -8.334 -1.281 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.758 -9.268 -2.754 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.177 -9.431 -1.954 1.00 0.00 H new ATOM 515 N GLY A 37 -8.966 -8.343 -5.489 1.00 0.00 N ATOM 516 CA GLY A 37 -10.024 -9.049 -6.187 1.00 0.00 C ATOM 517 C GLY A 37 -9.498 -9.912 -7.317 1.00 0.00 C ATOM 518 O GLY A 37 -9.057 -9.399 -8.346 1.00 0.00 O ATOM 0 H GLY A 37 -9.136 -7.347 -5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.568 -9.675 -5.479 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.736 -8.327 -6.587 1.00 0.00 H new ATOM 522 N VAL A 38 -9.542 -11.226 -7.126 1.00 0.00 N ATOM 523 CA VAL A 38 -9.065 -12.162 -8.138 1.00 0.00 C ATOM 524 C VAL A 38 -9.496 -11.728 -9.534 1.00 0.00 C ATOM 525 O VAL A 38 -10.423 -10.934 -9.692 1.00 0.00 O ATOM 526 CB VAL A 38 -9.584 -13.588 -7.872 1.00 0.00 C ATOM 527 CG1 VAL A 38 -9.094 -14.092 -6.523 1.00 0.00 C ATOM 528 CG2 VAL A 38 -11.104 -13.623 -7.943 1.00 0.00 C ATOM 0 H VAL A 38 -9.903 -11.667 -6.280 1.00 0.00 H new ATOM 0 HA VAL A 38 -7.976 -12.163 -8.081 1.00 0.00 H new ATOM 0 HB VAL A 38 -9.191 -14.249 -8.644 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.471 -15.101 -6.353 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -8.004 -14.105 -6.514 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -9.456 -13.432 -5.735 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -11.454 -14.638 -7.753 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -11.519 -12.950 -7.193 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -11.429 -13.307 -8.934 1.00 0.00 H new ATOM 538 N LYS A 39 -8.817 -12.256 -10.547 1.00 0.00 N ATOM 539 CA LYS A 39 -9.129 -11.926 -11.933 1.00 0.00 C ATOM 540 C LYS A 39 -8.933 -13.138 -12.838 1.00 0.00 C ATOM 541 O LYS A 39 -8.025 -13.947 -12.644 1.00 0.00 O ATOM 542 CB LYS A 39 -8.251 -10.769 -12.413 1.00 0.00 C ATOM 543 CG LYS A 39 -8.759 -9.402 -11.989 1.00 0.00 C ATOM 544 CD LYS A 39 -7.903 -8.286 -12.562 1.00 0.00 C ATOM 545 CE LYS A 39 -6.691 -8.007 -11.685 1.00 0.00 C ATOM 546 NZ LYS A 39 -5.579 -7.385 -12.457 1.00 0.00 N ATOM 0 H LYS A 39 -8.046 -12.915 -10.434 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.175 -11.624 -11.982 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.241 -10.907 -12.028 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.185 -10.801 -13.501 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.790 -9.277 -12.320 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.764 -9.336 -10.901 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.573 -8.557 -13.565 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.501 -7.380 -12.657 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.979 -7.347 -10.867 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.345 -8.938 -11.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.772 -7.211 -11.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.287 -8.026 -13.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.901 -6.484 -12.864 1.00 0.00 H new ATOM 560 N PRO A 40 -9.801 -13.267 -13.852 1.00 0.00 N ATOM 561 CA PRO A 40 -9.742 -14.376 -14.809 1.00 0.00 C ATOM 562 C PRO A 40 -8.530 -14.283 -15.730 1.00 0.00 C ATOM 563 O PRO A 40 -8.332 -15.131 -16.599 1.00 0.00 O ATOM 564 CB PRO A 40 -11.036 -14.221 -15.612 1.00 0.00 C ATOM 565 CG PRO A 40 -11.379 -12.776 -15.503 1.00 0.00 C ATOM 566 CD PRO A 40 -10.908 -12.340 -14.143 1.00 0.00 C ATOM 0 HA PRO A 40 -9.647 -15.340 -14.310 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.895 -14.517 -16.651 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -11.830 -14.848 -15.207 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.891 -12.199 -16.288 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.452 -12.620 -15.613 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -10.573 -11.303 -14.147 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.702 -12.416 -13.400 1.00 0.00 H new ATOM 574 N SER A 41 -7.721 -13.247 -15.532 1.00 0.00 N ATOM 575 CA SER A 41 -6.529 -13.041 -16.348 1.00 0.00 C ATOM 576 C SER A 41 -5.274 -13.472 -15.594 1.00 0.00 C ATOM 577 O SER A 41 -5.259 -13.515 -14.365 1.00 0.00 O ATOM 578 CB SER A 41 -6.412 -11.572 -16.757 1.00 0.00 C ATOM 579 OG SER A 41 -6.020 -10.766 -15.659 1.00 0.00 O ATOM 0 H SER A 41 -7.869 -12.537 -14.814 1.00 0.00 H new ATOM 0 HA SER A 41 -6.622 -13.654 -17.245 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.685 -11.473 -17.563 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.368 -11.222 -17.146 1.00 0.00 H new ATOM 0 HG SER A 41 -5.951 -9.832 -15.947 1.00 0.00 H new ATOM 585 N GLY A 42 -4.222 -13.791 -16.342 1.00 0.00 N ATOM 586 CA GLY A 42 -2.977 -14.215 -15.729 1.00 0.00 C ATOM 587 C GLY A 42 -2.583 -15.623 -16.129 1.00 0.00 C ATOM 588 O GLY A 42 -2.810 -16.586 -15.396 1.00 0.00 O ATOM 0 H GLY A 42 -4.210 -13.763 -17.362 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.183 -13.525 -16.012 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.073 -14.162 -14.645 1.00 0.00 H new ATOM 592 N PRO A 43 -1.981 -15.757 -17.320 1.00 0.00 N ATOM 593 CA PRO A 43 -1.543 -17.055 -17.844 1.00 0.00 C ATOM 594 C PRO A 43 -0.359 -17.622 -17.070 1.00 0.00 C ATOM 595 O PRO A 43 0.144 -18.700 -17.389 1.00 0.00 O ATOM 596 CB PRO A 43 -1.138 -16.737 -19.285 1.00 0.00 C ATOM 597 CG PRO A 43 -0.779 -15.291 -19.268 1.00 0.00 C ATOM 598 CD PRO A 43 -1.680 -14.653 -18.246 1.00 0.00 C ATOM 0 HA PRO A 43 -2.323 -17.812 -17.764 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.295 -17.350 -19.604 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.956 -16.934 -19.978 1.00 0.00 H new ATOM 0 HG2 PRO A 43 0.270 -15.152 -19.005 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.923 -14.841 -20.250 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.187 -13.825 -17.737 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -2.585 -14.253 -18.702 1.00 0.00 H new ATOM 606 N SER A 44 0.083 -16.891 -16.052 1.00 0.00 N ATOM 607 CA SER A 44 1.211 -17.321 -15.234 1.00 0.00 C ATOM 608 C SER A 44 1.013 -18.752 -14.744 1.00 0.00 C ATOM 609 O SER A 44 1.863 -19.616 -14.957 1.00 0.00 O ATOM 610 CB SER A 44 1.391 -16.381 -14.041 1.00 0.00 C ATOM 611 OG SER A 44 1.670 -15.059 -14.470 1.00 0.00 O ATOM 0 H SER A 44 -0.323 -15.998 -15.774 1.00 0.00 H new ATOM 0 HA SER A 44 2.109 -17.288 -15.851 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.488 -16.386 -13.431 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.204 -16.741 -13.410 1.00 0.00 H new ATOM 0 HG SER A 44 1.779 -14.478 -13.689 1.00 0.00 H new ATOM 617 N SER A 45 -0.116 -18.994 -14.085 1.00 0.00 N ATOM 618 CA SER A 45 -0.425 -20.319 -13.560 1.00 0.00 C ATOM 619 C SER A 45 -1.394 -21.055 -14.481 1.00 0.00 C ATOM 620 O SER A 45 -2.249 -20.442 -15.118 1.00 0.00 O ATOM 621 CB SER A 45 -1.023 -20.207 -12.157 1.00 0.00 C ATOM 622 OG SER A 45 -0.027 -19.882 -11.202 1.00 0.00 O ATOM 0 H SER A 45 -0.831 -18.290 -13.902 1.00 0.00 H new ATOM 0 HA SER A 45 0.503 -20.888 -13.508 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.801 -19.444 -12.150 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.499 -21.149 -11.885 1.00 0.00 H new ATOM 0 HG SER A 45 -0.435 -19.815 -10.314 1.00 0.00 H new ATOM 628 N GLY A 46 -1.251 -22.375 -14.545 1.00 0.00 N ATOM 629 CA GLY A 46 -2.119 -23.175 -15.390 1.00 0.00 C ATOM 630 C GLY A 46 -1.387 -23.769 -16.577 1.00 0.00 C ATOM 631 O GLY A 46 -1.754 -24.854 -17.025 1.00 0.00 O ATOM 0 H GLY A 46 -0.550 -22.905 -14.027 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.557 -23.979 -14.798 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.943 -22.557 -15.747 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 200 -2.741 -0.208 -8.244 1.00 0.00 ZN