USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 299 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+ -140:sc= 0.0234 (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 11 LYS NZ :NH3+ 140:sc= -0.0605 (180deg=-1.72!) 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 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -116:sc= -1.86 (180deg=-4!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -43:sc= 0.423 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 -29.791 7.886 -0.378 1.00 0.00 N ATOM 2 CA GLY A 1 -30.221 6.732 -1.147 1.00 0.00 C ATOM 3 C GLY A 1 -29.229 5.587 -1.077 1.00 0.00 C ATOM 4 O GLY A 1 -28.564 5.394 -0.060 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.609 8.302 0.111 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.082 7.591 0.323 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.374 8.593 -1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.189 6.393 -0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.361 7.024 -2.188 1.00 0.00 H new ATOM 8 N SER A 2 -29.132 4.824 -2.161 1.00 0.00 N ATOM 9 CA SER A 2 -28.219 3.689 -2.217 1.00 0.00 C ATOM 10 C SER A 2 -27.366 3.739 -3.481 1.00 0.00 C ATOM 11 O SER A 2 -27.873 3.582 -4.592 1.00 0.00 O ATOM 12 CB SER A 2 -29.002 2.375 -2.168 1.00 0.00 C ATOM 13 OG SER A 2 -29.888 2.350 -1.063 1.00 0.00 O ATOM 0 H SER A 2 -29.674 4.971 -3.012 1.00 0.00 H new ATOM 0 HA SER A 2 -27.558 3.743 -1.352 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.565 2.249 -3.093 1.00 0.00 H new ATOM 0 HB3 SER A 2 -28.308 1.537 -2.101 1.00 0.00 H new ATOM 0 HG SER A 2 -30.377 1.501 -1.055 1.00 0.00 H new ATOM 19 N SER A 3 -26.068 3.960 -3.303 1.00 0.00 N ATOM 20 CA SER A 3 -25.144 4.035 -4.429 1.00 0.00 C ATOM 21 C SER A 3 -25.209 2.764 -5.271 1.00 0.00 C ATOM 22 O SER A 3 -25.354 2.821 -6.491 1.00 0.00 O ATOM 23 CB SER A 3 -23.715 4.257 -3.929 1.00 0.00 C ATOM 24 OG SER A 3 -23.588 5.517 -3.292 1.00 0.00 O ATOM 0 H SER A 3 -25.632 4.090 -2.390 1.00 0.00 H new ATOM 0 HA SER A 3 -25.438 4.879 -5.053 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.443 3.464 -3.232 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.020 4.198 -4.766 1.00 0.00 H new ATOM 0 HG SER A 3 -22.666 5.634 -2.980 1.00 0.00 H new ATOM 30 N GLY A 4 -25.099 1.617 -4.608 1.00 0.00 N ATOM 31 CA GLY A 4 -25.147 0.348 -5.310 1.00 0.00 C ATOM 32 C GLY A 4 -23.766 -0.203 -5.607 1.00 0.00 C ATOM 33 O GLY A 4 -23.182 0.094 -6.649 1.00 0.00 O ATOM 0 H GLY A 4 -24.978 1.544 -3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.702 -0.374 -4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.693 0.474 -6.245 1.00 0.00 H new ATOM 37 N SER A 5 -23.241 -1.008 -4.688 1.00 0.00 N ATOM 38 CA SER A 5 -21.918 -1.597 -4.854 1.00 0.00 C ATOM 39 C SER A 5 -22.003 -3.119 -4.901 1.00 0.00 C ATOM 40 O SER A 5 -23.041 -3.704 -4.590 1.00 0.00 O ATOM 41 CB SER A 5 -20.996 -1.162 -3.713 1.00 0.00 C ATOM 42 OG SER A 5 -20.812 0.244 -3.714 1.00 0.00 O ATOM 0 H SER A 5 -23.712 -1.267 -3.821 1.00 0.00 H new ATOM 0 HA SER A 5 -21.506 -1.244 -5.799 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.420 -1.476 -2.759 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.031 -1.658 -3.812 1.00 0.00 H new ATOM 0 HG SER A 5 -20.221 0.497 -2.975 1.00 0.00 H new ATOM 48 N SER A 6 -20.904 -3.756 -5.292 1.00 0.00 N ATOM 49 CA SER A 6 -20.854 -5.210 -5.384 1.00 0.00 C ATOM 50 C SER A 6 -21.083 -5.849 -4.018 1.00 0.00 C ATOM 51 O SER A 6 -20.810 -5.243 -2.983 1.00 0.00 O ATOM 52 CB SER A 6 -19.506 -5.661 -5.951 1.00 0.00 C ATOM 53 OG SER A 6 -18.461 -5.433 -5.023 1.00 0.00 O ATOM 0 H SER A 6 -20.036 -3.287 -5.550 1.00 0.00 H new ATOM 0 HA SER A 6 -21.649 -5.534 -6.055 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.549 -6.721 -6.201 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.299 -5.123 -6.876 1.00 0.00 H new ATOM 0 HG SER A 6 -17.611 -5.731 -5.408 1.00 0.00 H new ATOM 59 N GLY A 7 -21.587 -7.080 -4.024 1.00 0.00 N ATOM 60 CA GLY A 7 -21.845 -7.782 -2.780 1.00 0.00 C ATOM 61 C GLY A 7 -20.591 -8.396 -2.191 1.00 0.00 C ATOM 62 O GLY A 7 -20.565 -9.585 -1.873 1.00 0.00 O ATOM 0 H GLY A 7 -21.821 -7.603 -4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -22.280 -7.090 -2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.582 -8.566 -2.955 1.00 0.00 H new ATOM 66 N ALA A 8 -19.548 -7.586 -2.047 1.00 0.00 N ATOM 67 CA ALA A 8 -18.285 -8.057 -1.491 1.00 0.00 C ATOM 68 C ALA A 8 -17.759 -7.095 -0.432 1.00 0.00 C ATOM 69 O ALA A 8 -18.206 -5.953 -0.339 1.00 0.00 O ATOM 70 CB ALA A 8 -17.258 -8.240 -2.598 1.00 0.00 C ATOM 0 H ALA A 8 -19.552 -6.600 -2.308 1.00 0.00 H new ATOM 0 HA ALA A 8 -18.463 -9.020 -1.012 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -16.320 -8.592 -2.169 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -17.625 -8.972 -3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -17.092 -7.288 -3.102 1.00 0.00 H new ATOM 76 N GLY A 9 -16.805 -7.566 0.367 1.00 0.00 N ATOM 77 CA GLY A 9 -16.234 -6.735 1.410 1.00 0.00 C ATOM 78 C GLY A 9 -15.108 -5.857 0.901 1.00 0.00 C ATOM 79 O GLY A 9 -14.569 -6.094 -0.179 1.00 0.00 O ATOM 0 H GLY A 9 -16.418 -8.508 0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.015 -6.107 1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.860 -7.371 2.213 1.00 0.00 H new ATOM 83 N GLU A 10 -14.753 -4.840 1.681 1.00 0.00 N ATOM 84 CA GLU A 10 -13.685 -3.924 1.300 1.00 0.00 C ATOM 85 C GLU A 10 -12.327 -4.618 1.353 1.00 0.00 C ATOM 86 O GLU A 10 -12.164 -5.637 2.023 1.00 0.00 O ATOM 87 CB GLU A 10 -13.681 -2.701 2.219 1.00 0.00 C ATOM 88 CG GLU A 10 -14.780 -1.699 1.905 1.00 0.00 C ATOM 89 CD GLU A 10 -14.596 -1.037 0.554 1.00 0.00 C ATOM 90 OE1 GLU A 10 -13.440 -0.733 0.193 1.00 0.00 O ATOM 91 OE2 GLU A 10 -15.610 -0.822 -0.144 1.00 0.00 O ATOM 0 H GLU A 10 -15.189 -4.630 2.579 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.868 -3.600 0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.788 -3.033 3.252 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.714 -2.203 2.143 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.745 -2.205 1.929 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.801 -0.934 2.681 1.00 0.00 H new ATOM 98 N LYS A 11 -11.355 -4.059 0.640 1.00 0.00 N ATOM 99 CA LYS A 11 -10.011 -4.622 0.604 1.00 0.00 C ATOM 100 C LYS A 11 -9.215 -4.208 1.838 1.00 0.00 C ATOM 101 O LYS A 11 -9.345 -3.093 2.344 1.00 0.00 O ATOM 102 CB LYS A 11 -9.280 -4.170 -0.663 1.00 0.00 C ATOM 103 CG LYS A 11 -9.609 -5.009 -1.886 1.00 0.00 C ATOM 104 CD LYS A 11 -9.372 -4.235 -3.172 1.00 0.00 C ATOM 105 CE LYS A 11 -10.446 -3.182 -3.396 1.00 0.00 C ATOM 106 NZ LYS A 11 -9.937 -2.031 -4.191 1.00 0.00 N ATOM 0 H LYS A 11 -11.474 -3.216 0.079 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.099 -5.708 0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.533 -3.130 -0.867 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.205 -4.207 -0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.997 -5.911 -1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.650 -5.330 -1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.394 -3.756 -3.134 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.356 -4.925 -4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.294 -3.632 -3.911 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.811 -2.825 -2.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.667 -1.726 -4.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.705 -1.244 -3.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.083 -2.318 -4.711 1.00 0.00 H new ATOM 120 N PRO A 12 -8.369 -5.124 2.332 1.00 0.00 N ATOM 121 CA PRO A 12 -7.534 -4.875 3.511 1.00 0.00 C ATOM 122 C PRO A 12 -6.429 -3.862 3.235 1.00 0.00 C ATOM 123 O PRO A 12 -5.987 -3.150 4.138 1.00 0.00 O ATOM 124 CB PRO A 12 -6.935 -6.250 3.817 1.00 0.00 C ATOM 125 CG PRO A 12 -6.948 -6.968 2.512 1.00 0.00 C ATOM 126 CD PRO A 12 -8.164 -6.473 1.779 1.00 0.00 C ATOM 0 HA PRO A 12 -8.108 -4.451 4.335 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.922 -6.162 4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.523 -6.780 4.566 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.040 -6.763 1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.994 -8.047 2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.000 -6.445 0.702 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.028 -7.115 1.954 1.00 0.00 H new ATOM 134 N TYR A 13 -5.987 -3.801 1.984 1.00 0.00 N ATOM 135 CA TYR A 13 -4.932 -2.875 1.590 1.00 0.00 C ATOM 136 C TYR A 13 -5.514 -1.653 0.886 1.00 0.00 C ATOM 137 O TYR A 13 -6.703 -1.611 0.573 1.00 0.00 O ATOM 138 CB TYR A 13 -3.926 -3.575 0.675 1.00 0.00 C ATOM 139 CG TYR A 13 -3.574 -4.976 1.121 1.00 0.00 C ATOM 140 CD1 TYR A 13 -2.816 -5.192 2.265 1.00 0.00 C ATOM 141 CD2 TYR A 13 -4.000 -6.084 0.398 1.00 0.00 C ATOM 142 CE1 TYR A 13 -2.492 -6.470 2.676 1.00 0.00 C ATOM 143 CE2 TYR A 13 -3.681 -7.366 0.803 1.00 0.00 C ATOM 144 CZ TYR A 13 -2.927 -7.554 1.942 1.00 0.00 C ATOM 145 OH TYR A 13 -2.606 -8.829 2.349 1.00 0.00 O ATOM 0 H TYR A 13 -6.343 -4.382 1.225 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.420 -2.541 2.493 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.334 -3.616 -0.335 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.015 -2.978 0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.474 -4.346 2.843 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.590 -5.941 -0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.901 -6.620 3.567 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.021 -8.216 0.230 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.990 -9.478 1.723 1.00 0.00 H new ATOM 155 N GLY A 14 -4.665 -0.661 0.638 1.00 0.00 N ATOM 156 CA GLY A 14 -5.111 0.549 -0.029 1.00 0.00 C ATOM 157 C GLY A 14 -4.299 1.764 0.371 1.00 0.00 C ATOM 158 O GLY A 14 -4.128 2.044 1.558 1.00 0.00 O ATOM 0 H GLY A 14 -3.676 -0.673 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.045 0.411 -1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.161 0.724 0.206 1.00 0.00 H new ATOM 162 N CYS A 15 -3.794 2.489 -0.622 1.00 0.00 N ATOM 163 CA CYS A 15 -2.993 3.681 -0.369 1.00 0.00 C ATOM 164 C CYS A 15 -3.847 4.792 0.235 1.00 0.00 C ATOM 165 O CYS A 15 -4.803 5.260 -0.382 1.00 0.00 O ATOM 166 CB CYS A 15 -2.344 4.169 -1.665 1.00 0.00 C ATOM 167 SG CYS A 15 -1.373 5.699 -1.481 1.00 0.00 S ATOM 0 H CYS A 15 -3.925 2.272 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.212 3.419 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.694 3.384 -2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.123 4.333 -2.409 1.00 0.00 H new ATOM 172 N SER A 16 -3.493 5.210 1.447 1.00 0.00 N ATOM 173 CA SER A 16 -4.228 6.263 2.137 1.00 0.00 C ATOM 174 C SER A 16 -3.534 7.611 1.966 1.00 0.00 C ATOM 175 O SER A 16 -3.435 8.393 2.911 1.00 0.00 O ATOM 176 CB SER A 16 -4.363 5.930 3.624 1.00 0.00 C ATOM 177 OG SER A 16 -5.334 4.921 3.835 1.00 0.00 O ATOM 0 H SER A 16 -2.702 4.835 1.971 1.00 0.00 H new ATOM 0 HA SER A 16 -5.222 6.328 1.695 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.400 5.600 4.015 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.641 6.827 4.177 1.00 0.00 H new ATOM 0 HG SER A 16 -5.400 4.725 4.793 1.00 0.00 H new ATOM 183 N GLU A 17 -3.056 7.874 0.754 1.00 0.00 N ATOM 184 CA GLU A 17 -2.370 9.127 0.460 1.00 0.00 C ATOM 185 C GLU A 17 -2.979 9.806 -0.764 1.00 0.00 C ATOM 186 O GLU A 17 -3.193 11.018 -0.773 1.00 0.00 O ATOM 187 CB GLU A 17 -0.879 8.876 0.228 1.00 0.00 C ATOM 188 CG GLU A 17 -0.057 8.869 1.506 1.00 0.00 C ATOM 189 CD GLU A 17 -0.126 10.188 2.251 1.00 0.00 C ATOM 190 OE1 GLU A 17 0.359 11.202 1.708 1.00 0.00 O ATOM 191 OE2 GLU A 17 -0.664 10.205 3.378 1.00 0.00 O ATOM 0 H GLU A 17 -3.131 7.237 -0.039 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.490 9.788 1.319 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.755 7.919 -0.279 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.490 9.644 -0.440 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.411 8.069 2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.982 8.647 1.264 1.00 0.00 H new ATOM 198 N CYS A 18 -3.255 9.015 -1.796 1.00 0.00 N ATOM 199 CA CYS A 18 -3.838 9.538 -3.026 1.00 0.00 C ATOM 200 C CYS A 18 -5.205 8.913 -3.288 1.00 0.00 C ATOM 201 O CYS A 18 -6.168 9.611 -3.601 1.00 0.00 O ATOM 202 CB CYS A 18 -2.907 9.269 -4.210 1.00 0.00 C ATOM 203 SG CYS A 18 -2.566 7.504 -4.503 1.00 0.00 S ATOM 0 H CYS A 18 -3.084 8.009 -1.805 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.966 10.614 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.349 9.697 -5.110 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.963 9.787 -4.041 1.00 0.00 H new ATOM 208 N GLY A 19 -5.281 7.592 -3.157 1.00 0.00 N ATOM 209 CA GLY A 19 -6.534 6.895 -3.383 1.00 0.00 C ATOM 210 C GLY A 19 -6.385 5.731 -4.342 1.00 0.00 C ATOM 211 O GLY A 19 -7.042 5.686 -5.382 1.00 0.00 O ATOM 0 H GLY A 19 -4.498 6.992 -2.898 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.920 6.530 -2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.270 7.595 -3.778 1.00 0.00 H new ATOM 215 N LYS A 20 -5.518 4.787 -3.994 1.00 0.00 N ATOM 216 CA LYS A 20 -5.283 3.617 -4.832 1.00 0.00 C ATOM 217 C LYS A 20 -5.412 2.332 -4.020 1.00 0.00 C ATOM 218 O LYS A 20 -5.378 2.358 -2.790 1.00 0.00 O ATOM 219 CB LYS A 20 -3.894 3.691 -5.471 1.00 0.00 C ATOM 220 CG LYS A 20 -3.807 2.998 -6.819 1.00 0.00 C ATOM 221 CD LYS A 20 -2.387 3.005 -7.359 1.00 0.00 C ATOM 222 CE LYS A 20 -2.347 2.620 -8.830 1.00 0.00 C ATOM 223 NZ LYS A 20 -2.592 1.165 -9.029 1.00 0.00 N ATOM 0 H LYS A 20 -4.966 4.809 -3.137 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.038 3.607 -5.618 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.614 4.738 -5.591 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.167 3.242 -4.794 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.156 1.970 -6.724 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.469 3.495 -7.528 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.952 3.996 -7.230 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.775 2.311 -6.784 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.097 3.193 -9.376 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.376 2.885 -9.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.557 0.943 -10.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.862 0.618 -8.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.529 0.916 -8.653 1.00 0.00 H new ATOM 237 N ALA A 21 -5.560 1.209 -4.716 1.00 0.00 N ATOM 238 CA ALA A 21 -5.691 -0.085 -4.060 1.00 0.00 C ATOM 239 C ALA A 21 -4.847 -1.144 -4.761 1.00 0.00 C ATOM 240 O ALA A 21 -4.323 -0.913 -5.851 1.00 0.00 O ATOM 241 CB ALA A 21 -7.151 -0.512 -4.020 1.00 0.00 C ATOM 0 H ALA A 21 -5.592 1.170 -5.735 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.326 0.015 -3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.233 -1.481 -3.527 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.731 0.227 -3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.536 -0.589 -5.037 1.00 0.00 H new ATOM 247 N PHE A 22 -4.720 -2.306 -4.130 1.00 0.00 N ATOM 248 CA PHE A 22 -3.938 -3.401 -4.693 1.00 0.00 C ATOM 249 C PHE A 22 -4.475 -4.750 -4.225 1.00 0.00 C ATOM 250 O PHE A 22 -5.398 -4.815 -3.412 1.00 0.00 O ATOM 251 CB PHE A 22 -2.466 -3.261 -4.299 1.00 0.00 C ATOM 252 CG PHE A 22 -1.839 -1.980 -4.771 1.00 0.00 C ATOM 253 CD1 PHE A 22 -1.992 -0.810 -4.046 1.00 0.00 C ATOM 254 CD2 PHE A 22 -1.097 -1.947 -5.941 1.00 0.00 C ATOM 255 CE1 PHE A 22 -1.415 0.370 -4.478 1.00 0.00 C ATOM 256 CE2 PHE A 22 -0.517 -0.771 -6.377 1.00 0.00 C ATOM 257 CZ PHE A 22 -0.678 0.390 -5.645 1.00 0.00 C ATOM 0 H PHE A 22 -5.149 -2.514 -3.228 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.022 -3.353 -5.779 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.381 -3.320 -3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.907 -4.102 -4.708 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.569 -0.819 -3.133 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.971 -2.851 -6.519 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.541 1.275 -3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.062 -0.759 -7.289 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.228 1.311 -5.985 1.00 0.00 H new ATOM 267 N SER A 23 -3.891 -5.826 -4.744 1.00 0.00 N ATOM 268 CA SER A 23 -4.313 -7.174 -4.383 1.00 0.00 C ATOM 269 C SER A 23 -3.663 -7.615 -3.075 1.00 0.00 C ATOM 270 O SER A 23 -4.331 -8.132 -2.180 1.00 0.00 O ATOM 271 CB SER A 23 -3.958 -8.158 -5.499 1.00 0.00 C ATOM 272 OG SER A 23 -4.884 -8.073 -6.568 1.00 0.00 O ATOM 0 H SER A 23 -3.124 -5.790 -5.416 1.00 0.00 H new ATOM 0 HA SER A 23 -5.394 -7.165 -4.246 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.953 -7.949 -5.867 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.947 -9.173 -5.103 1.00 0.00 H new ATOM 0 HG SER A 23 -4.634 -8.711 -7.269 1.00 0.00 H new ATOM 278 N SER A 24 -2.354 -7.406 -2.972 1.00 0.00 N ATOM 279 CA SER A 24 -1.611 -7.785 -1.776 1.00 0.00 C ATOM 280 C SER A 24 -0.795 -6.609 -1.248 1.00 0.00 C ATOM 281 O SER A 24 -0.496 -5.666 -1.981 1.00 0.00 O ATOM 282 CB SER A 24 -0.688 -8.967 -2.076 1.00 0.00 C ATOM 283 OG SER A 24 -1.405 -10.035 -2.671 1.00 0.00 O ATOM 0 H SER A 24 -1.786 -6.976 -3.702 1.00 0.00 H new ATOM 0 HA SER A 24 -2.329 -8.079 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.113 -8.647 -2.742 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.218 -9.309 -1.154 1.00 0.00 H new ATOM 0 HG SER A 24 -0.793 -10.778 -2.855 1.00 0.00 H new ATOM 289 N LYS A 25 -0.437 -6.672 0.030 1.00 0.00 N ATOM 290 CA LYS A 25 0.346 -5.614 0.658 1.00 0.00 C ATOM 291 C LYS A 25 1.591 -5.297 -0.164 1.00 0.00 C ATOM 292 O LYS A 25 1.848 -4.141 -0.499 1.00 0.00 O ATOM 293 CB LYS A 25 0.750 -6.025 2.076 1.00 0.00 C ATOM 294 CG LYS A 25 1.475 -4.932 2.842 1.00 0.00 C ATOM 295 CD LYS A 25 2.094 -5.466 4.123 1.00 0.00 C ATOM 296 CE LYS A 25 3.468 -6.069 3.869 1.00 0.00 C ATOM 297 NZ LYS A 25 3.936 -6.887 5.022 1.00 0.00 N ATOM 0 H LYS A 25 -0.677 -7.445 0.651 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.273 -4.718 0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.143 -6.314 2.630 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.390 -6.905 2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.254 -4.501 2.213 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.777 -4.130 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.178 -4.659 4.851 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.439 -6.221 4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.432 -6.690 2.974 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.185 -5.271 3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.875 -7.280 4.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.994 -6.289 5.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.266 -7.664 5.191 1.00 0.00 H new ATOM 311 N SER A 26 2.361 -6.332 -0.488 1.00 0.00 N ATOM 312 CA SER A 26 3.580 -6.162 -1.269 1.00 0.00 C ATOM 313 C SER A 26 3.393 -5.094 -2.343 1.00 0.00 C ATOM 314 O SER A 26 4.136 -4.114 -2.395 1.00 0.00 O ATOM 315 CB SER A 26 3.984 -7.488 -1.917 1.00 0.00 C ATOM 316 OG SER A 26 4.299 -8.460 -0.936 1.00 0.00 O ATOM 0 H SER A 26 2.162 -7.296 -0.222 1.00 0.00 H new ATOM 0 HA SER A 26 4.373 -5.839 -0.594 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.171 -7.852 -2.546 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.844 -7.331 -2.567 1.00 0.00 H new ATOM 0 HG SER A 26 4.552 -9.298 -1.376 1.00 0.00 H new ATOM 322 N TYR A 27 2.396 -5.293 -3.198 1.00 0.00 N ATOM 323 CA TYR A 27 2.112 -4.349 -4.273 1.00 0.00 C ATOM 324 C TYR A 27 1.963 -2.932 -3.728 1.00 0.00 C ATOM 325 O TYR A 27 2.670 -2.014 -4.149 1.00 0.00 O ATOM 326 CB TYR A 27 0.839 -4.758 -5.016 1.00 0.00 C ATOM 327 CG TYR A 27 1.083 -5.739 -6.140 1.00 0.00 C ATOM 328 CD1 TYR A 27 1.915 -5.415 -7.203 1.00 0.00 C ATOM 329 CD2 TYR A 27 0.481 -6.992 -6.137 1.00 0.00 C ATOM 330 CE1 TYR A 27 2.140 -6.309 -8.233 1.00 0.00 C ATOM 331 CE2 TYR A 27 0.701 -7.892 -7.161 1.00 0.00 C ATOM 332 CZ TYR A 27 1.531 -7.546 -8.207 1.00 0.00 C ATOM 333 OH TYR A 27 1.753 -8.439 -9.230 1.00 0.00 O ATOM 0 H TYR A 27 1.771 -6.099 -3.168 1.00 0.00 H new ATOM 0 HA TYR A 27 2.952 -4.365 -4.968 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.139 -5.199 -4.306 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.362 -3.865 -5.421 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.395 -4.448 -7.226 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.170 -7.266 -5.320 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.789 -6.040 -9.053 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.226 -8.862 -7.143 1.00 0.00 H new ATOM 0 HH TYR A 27 1.251 -9.263 -9.059 1.00 0.00 H new ATOM 343 N LEU A 28 1.040 -2.760 -2.788 1.00 0.00 N ATOM 344 CA LEU A 28 0.798 -1.455 -2.184 1.00 0.00 C ATOM 345 C LEU A 28 2.106 -0.809 -1.738 1.00 0.00 C ATOM 346 O LEU A 28 2.369 0.355 -2.040 1.00 0.00 O ATOM 347 CB LEU A 28 -0.149 -1.592 -0.990 1.00 0.00 C ATOM 348 CG LEU A 28 -0.355 -0.332 -0.148 1.00 0.00 C ATOM 349 CD1 LEU A 28 -1.124 0.717 -0.936 1.00 0.00 C ATOM 350 CD2 LEU A 28 -1.081 -0.668 1.146 1.00 0.00 C ATOM 0 H LEU A 28 0.447 -3.508 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 28 0.336 -0.815 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.121 -1.921 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.230 -2.381 -0.340 1.00 0.00 H new ATOM 0 HG LEU A 28 0.623 0.077 0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.261 1.606 -0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.565 0.980 -1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.098 0.318 -1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.219 0.240 1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.054 -1.102 0.915 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.491 -1.384 1.719 1.00 0.00 H new ATOM 362 N ILE A 29 2.923 -1.574 -1.021 1.00 0.00 N ATOM 363 CA ILE A 29 4.205 -1.077 -0.538 1.00 0.00 C ATOM 364 C ILE A 29 4.996 -0.414 -1.660 1.00 0.00 C ATOM 365 O ILE A 29 5.384 0.750 -1.556 1.00 0.00 O ATOM 366 CB ILE A 29 5.052 -2.208 0.074 1.00 0.00 C ATOM 367 CG1 ILE A 29 4.300 -2.871 1.230 1.00 0.00 C ATOM 368 CG2 ILE A 29 6.393 -1.668 0.549 1.00 0.00 C ATOM 369 CD1 ILE A 29 3.780 -1.887 2.255 1.00 0.00 C ATOM 0 H ILE A 29 2.720 -2.539 -0.762 1.00 0.00 H new ATOM 0 HA ILE A 29 3.987 -0.339 0.234 1.00 0.00 H new ATOM 0 HB ILE A 29 5.236 -2.960 -0.694 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.463 -3.442 0.828 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.963 -3.582 1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.980 -2.479 0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.932 -1.238 -0.295 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.229 -0.899 1.304 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.258 -2.427 3.045 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.615 -1.333 2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.092 -1.191 1.775 1.00 0.00 H new ATOM 381 N ILE A 30 5.231 -1.162 -2.733 1.00 0.00 N ATOM 382 CA ILE A 30 5.973 -0.646 -3.876 1.00 0.00 C ATOM 383 C ILE A 30 5.428 0.707 -4.321 1.00 0.00 C ATOM 384 O ILE A 30 6.179 1.576 -4.763 1.00 0.00 O ATOM 385 CB ILE A 30 5.925 -1.623 -5.066 1.00 0.00 C ATOM 386 CG1 ILE A 30 6.483 -2.987 -4.657 1.00 0.00 C ATOM 387 CG2 ILE A 30 6.702 -1.059 -6.246 1.00 0.00 C ATOM 388 CD1 ILE A 30 6.115 -4.101 -5.612 1.00 0.00 C ATOM 0 H ILE A 30 4.918 -2.128 -2.834 1.00 0.00 H new ATOM 0 HA ILE A 30 7.008 -0.529 -3.553 1.00 0.00 H new ATOM 0 HB ILE A 30 4.886 -1.753 -5.369 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.569 -2.921 -4.590 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.116 -3.237 -3.661 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.659 -1.761 -7.079 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.264 -0.108 -6.549 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.741 -0.903 -5.956 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.544 -5.039 -5.260 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.030 -4.194 -5.661 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.505 -3.874 -6.604 1.00 0.00 H new ATOM 400 N HIS A 31 4.116 0.879 -4.198 1.00 0.00 N ATOM 401 CA HIS A 31 3.469 2.128 -4.584 1.00 0.00 C ATOM 402 C HIS A 31 3.684 3.202 -3.523 1.00 0.00 C ATOM 403 O HIS A 31 3.926 4.366 -3.844 1.00 0.00 O ATOM 404 CB HIS A 31 1.973 1.905 -4.806 1.00 0.00 C ATOM 405 CG HIS A 31 1.181 3.175 -4.874 1.00 0.00 C ATOM 406 ND1 HIS A 31 0.855 3.795 -6.061 1.00 0.00 N ATOM 407 CD2 HIS A 31 0.649 3.940 -3.893 1.00 0.00 C ATOM 408 CE1 HIS A 31 0.158 4.888 -5.808 1.00 0.00 C ATOM 409 NE2 HIS A 31 0.019 4.999 -4.499 1.00 0.00 N ATOM 0 H HIS A 31 3.480 0.169 -3.834 1.00 0.00 H new ATOM 0 HA HIS A 31 3.920 2.469 -5.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.831 1.348 -5.732 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.583 1.286 -3.998 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.112 3.462 -6.990 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.709 3.753 -2.831 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.232 5.574 -6.545 1.00 0.00 H new ATOM 417 N MET A 32 3.593 2.804 -2.258 1.00 0.00 N ATOM 418 CA MET A 32 3.778 3.734 -1.150 1.00 0.00 C ATOM 419 C MET A 32 5.121 4.449 -1.258 1.00 0.00 C ATOM 420 O MET A 32 5.328 5.496 -0.645 1.00 0.00 O ATOM 421 CB MET A 32 3.688 2.993 0.186 1.00 0.00 C ATOM 422 CG MET A 32 2.273 2.898 0.734 1.00 0.00 C ATOM 423 SD MET A 32 1.843 4.295 1.790 1.00 0.00 S ATOM 424 CE MET A 32 0.267 4.777 1.088 1.00 0.00 C ATOM 0 H MET A 32 3.392 1.845 -1.975 1.00 0.00 H new ATOM 0 HA MET A 32 2.985 4.480 -1.198 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.089 1.987 0.062 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.319 3.500 0.916 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.569 2.845 -0.096 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.168 1.973 1.301 1.00 0.00 H new ATOM 0 HE1 MET A 32 0.347 5.779 0.667 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.011 4.075 0.302 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.495 4.771 1.867 1.00 0.00 H new ATOM 434 N ARG A 33 6.029 3.877 -2.041 1.00 0.00 N ATOM 435 CA ARG A 33 7.353 4.459 -2.228 1.00 0.00 C ATOM 436 C ARG A 33 7.254 5.833 -2.886 1.00 0.00 C ATOM 437 O ARG A 33 8.069 6.719 -2.626 1.00 0.00 O ATOM 438 CB ARG A 33 8.224 3.535 -3.081 1.00 0.00 C ATOM 439 CG ARG A 33 8.694 2.291 -2.344 1.00 0.00 C ATOM 440 CD ARG A 33 9.713 1.512 -3.162 1.00 0.00 C ATOM 441 NE ARG A 33 9.935 0.172 -2.624 1.00 0.00 N ATOM 442 CZ ARG A 33 10.819 -0.683 -3.126 1.00 0.00 C ATOM 443 NH1 ARG A 33 11.560 -0.340 -4.171 1.00 0.00 N ATOM 444 NH2 ARG A 33 10.964 -1.885 -2.582 1.00 0.00 N ATOM 0 H ARG A 33 5.872 3.011 -2.556 1.00 0.00 H new ATOM 0 HA ARG A 33 7.813 4.577 -1.247 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.662 3.233 -3.965 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.094 4.090 -3.431 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.134 2.577 -1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.839 1.653 -2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.369 1.436 -4.194 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.657 2.057 -3.180 1.00 0.00 H new ATOM 0 HE ARG A 33 9.381 -0.123 -1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.452 0.583 -4.592 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.238 -0.999 -4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.396 -2.153 -1.778 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.643 -2.541 -2.968 1.00 0.00 H new ATOM 458 N THR A 34 6.250 6.003 -3.741 1.00 0.00 N ATOM 459 CA THR A 34 6.046 7.267 -4.438 1.00 0.00 C ATOM 460 C THR A 34 5.713 8.387 -3.458 1.00 0.00 C ATOM 461 O THR A 34 6.020 9.553 -3.706 1.00 0.00 O ATOM 462 CB THR A 34 4.916 7.158 -5.479 1.00 0.00 C ATOM 463 OG1 THR A 34 5.071 8.171 -6.478 1.00 0.00 O ATOM 464 CG2 THR A 34 3.554 7.298 -4.815 1.00 0.00 C ATOM 0 H THR A 34 5.566 5.281 -3.967 1.00 0.00 H new ATOM 0 HA THR A 34 6.980 7.501 -4.950 1.00 0.00 H new ATOM 0 HB THR A 34 4.976 6.175 -5.947 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.350 8.094 -7.137 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.771 7.218 -5.569 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.427 6.508 -4.075 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.487 8.269 -4.324 1.00 0.00 H new ATOM 472 N HIS A 35 5.084 8.025 -2.345 1.00 0.00 N ATOM 473 CA HIS A 35 4.710 9.001 -1.326 1.00 0.00 C ATOM 474 C HIS A 35 5.816 9.150 -0.286 1.00 0.00 C ATOM 475 O HIS A 35 5.606 8.891 0.899 1.00 0.00 O ATOM 476 CB HIS A 35 3.406 8.585 -0.646 1.00 0.00 C ATOM 477 CG HIS A 35 2.222 8.596 -1.562 1.00 0.00 C ATOM 478 ND1 HIS A 35 1.552 9.750 -1.912 1.00 0.00 N ATOM 479 CD2 HIS A 35 1.589 7.587 -2.204 1.00 0.00 C ATOM 480 CE1 HIS A 35 0.557 9.449 -2.727 1.00 0.00 C ATOM 481 NE2 HIS A 35 0.558 8.142 -2.921 1.00 0.00 N ATOM 0 H HIS A 35 4.822 7.064 -2.125 1.00 0.00 H new ATOM 0 HA HIS A 35 4.564 9.964 -1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.525 7.584 -0.232 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.213 9.255 0.192 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.788 10.689 -1.591 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.847 6.539 -2.160 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.139 10.152 -3.161 1.00 0.00 H new ATOM 489 N SER A 36 6.994 9.568 -0.737 1.00 0.00 N ATOM 490 CA SER A 36 8.134 9.747 0.154 1.00 0.00 C ATOM 491 C SER A 36 8.232 8.596 1.150 1.00 0.00 C ATOM 492 O SER A 36 8.434 8.809 2.345 1.00 0.00 O ATOM 493 CB SER A 36 8.019 11.076 0.904 1.00 0.00 C ATOM 494 OG SER A 36 9.192 11.343 1.653 1.00 0.00 O ATOM 0 H SER A 36 7.184 9.789 -1.714 1.00 0.00 H new ATOM 0 HA SER A 36 9.039 9.757 -0.453 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.846 11.884 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.157 11.047 1.570 1.00 0.00 H new ATOM 0 HG SER A 36 9.483 10.525 2.108 1.00 0.00 H new ATOM 500 N GLY A 37 8.086 7.373 0.648 1.00 0.00 N ATOM 501 CA GLY A 37 8.160 6.205 1.506 1.00 0.00 C ATOM 502 C GLY A 37 9.337 6.260 2.459 1.00 0.00 C ATOM 503 O GLY A 37 9.221 6.777 3.569 1.00 0.00 O ATOM 0 H GLY A 37 7.918 7.171 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.236 6.119 2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.237 5.309 0.890 1.00 0.00 H new ATOM 507 N GLU A 38 10.473 5.722 2.025 1.00 0.00 N ATOM 508 CA GLU A 38 11.676 5.710 2.850 1.00 0.00 C ATOM 509 C GLU A 38 12.074 7.128 3.252 1.00 0.00 C ATOM 510 O GLU A 38 12.702 7.852 2.480 1.00 0.00 O ATOM 511 CB GLU A 38 12.829 5.039 2.100 1.00 0.00 C ATOM 512 CG GLU A 38 13.014 5.553 0.683 1.00 0.00 C ATOM 513 CD GLU A 38 14.185 4.900 -0.026 1.00 0.00 C ATOM 514 OE1 GLU A 38 15.038 4.302 0.663 1.00 0.00 O ATOM 515 OE2 GLU A 38 14.248 4.987 -1.270 1.00 0.00 O ATOM 0 H GLU A 38 10.585 5.289 1.108 1.00 0.00 H new ATOM 0 HA GLU A 38 11.460 5.141 3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.753 5.194 2.657 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.653 3.964 2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.103 5.373 0.113 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.166 6.632 0.709 1.00 0.00 H new ATOM 522 N LYS A 39 11.702 7.517 4.467 1.00 0.00 N ATOM 523 CA LYS A 39 12.020 8.847 4.975 1.00 0.00 C ATOM 524 C LYS A 39 13.076 8.772 6.073 1.00 0.00 C ATOM 525 O LYS A 39 13.012 7.934 6.973 1.00 0.00 O ATOM 526 CB LYS A 39 10.757 9.525 5.513 1.00 0.00 C ATOM 527 CG LYS A 39 10.987 10.949 5.986 1.00 0.00 C ATOM 528 CD LYS A 39 10.765 11.952 4.866 1.00 0.00 C ATOM 529 CE LYS A 39 10.854 13.383 5.373 1.00 0.00 C ATOM 530 NZ LYS A 39 12.265 13.846 5.483 1.00 0.00 N ATOM 0 H LYS A 39 11.180 6.930 5.118 1.00 0.00 H new ATOM 0 HA LYS A 39 12.420 9.438 4.151 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.996 9.529 4.733 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.362 8.935 6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.313 11.172 6.814 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.004 11.047 6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.508 11.795 4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.787 11.785 4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.307 14.042 4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.372 13.453 6.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.283 14.826 5.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.781 13.233 6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.718 13.803 4.548 1.00 0.00 H new ATOM 544 N PRO A 40 14.071 9.668 6.000 1.00 0.00 N ATOM 545 CA PRO A 40 15.159 9.725 6.981 1.00 0.00 C ATOM 546 C PRO A 40 14.685 10.216 8.345 1.00 0.00 C ATOM 547 O PRO A 40 13.702 10.951 8.443 1.00 0.00 O ATOM 548 CB PRO A 40 16.141 10.725 6.364 1.00 0.00 C ATOM 549 CG PRO A 40 15.302 11.585 5.483 1.00 0.00 C ATOM 550 CD PRO A 40 14.211 10.696 4.954 1.00 0.00 C ATOM 0 HA PRO A 40 15.591 8.742 7.168 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.641 11.314 7.133 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.919 10.216 5.796 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.886 12.425 6.039 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.893 12.004 4.669 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.282 11.246 4.804 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.480 10.258 3.993 1.00 0.00 H new ATOM 558 N SER A 41 15.390 9.807 9.394 1.00 0.00 N ATOM 559 CA SER A 41 15.039 10.203 10.753 1.00 0.00 C ATOM 560 C SER A 41 16.073 11.170 11.321 1.00 0.00 C ATOM 561 O SER A 41 15.725 12.186 11.921 1.00 0.00 O ATOM 562 CB SER A 41 14.927 8.971 11.653 1.00 0.00 C ATOM 563 OG SER A 41 16.110 8.192 11.600 1.00 0.00 O ATOM 0 H SER A 41 16.208 9.201 9.329 1.00 0.00 H new ATOM 0 HA SER A 41 14.074 10.709 10.720 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.739 9.283 12.680 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.075 8.366 11.343 1.00 0.00 H new ATOM 0 HG SER A 41 16.014 7.411 12.185 1.00 0.00 H new ATOM 569 N GLY A 42 17.347 10.845 11.127 1.00 0.00 N ATOM 570 CA GLY A 42 18.413 11.694 11.626 1.00 0.00 C ATOM 571 C GLY A 42 18.512 11.673 13.139 1.00 0.00 C ATOM 572 O GLY A 42 17.982 12.545 13.828 1.00 0.00 O ATOM 0 H GLY A 42 17.660 10.009 10.633 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.362 11.370 11.199 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.245 12.717 11.290 1.00 0.00 H new ATOM 576 N PRO A 43 19.201 10.657 13.677 1.00 0.00 N ATOM 577 CA PRO A 43 19.382 10.501 15.123 1.00 0.00 C ATOM 578 C PRO A 43 20.303 11.565 15.710 1.00 0.00 C ATOM 579 O PRO A 43 20.566 11.576 16.913 1.00 0.00 O ATOM 580 CB PRO A 43 20.017 9.114 15.254 1.00 0.00 C ATOM 581 CG PRO A 43 20.699 8.885 13.949 1.00 0.00 C ATOM 582 CD PRO A 43 19.859 9.582 12.915 1.00 0.00 C ATOM 0 HA PRO A 43 18.442 10.608 15.665 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.725 9.079 16.082 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.264 8.350 15.446 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.713 9.285 13.963 1.00 0.00 H new ATOM 0 HG3 PRO A 43 20.780 7.820 13.733 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.469 9.980 12.104 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.132 8.906 12.465 1.00 0.00 H new ATOM 590 N SER A 44 20.788 12.459 14.855 1.00 0.00 N ATOM 591 CA SER A 44 21.683 13.526 15.289 1.00 0.00 C ATOM 592 C SER A 44 20.939 14.855 15.379 1.00 0.00 C ATOM 593 O SER A 44 20.843 15.593 14.399 1.00 0.00 O ATOM 594 CB SER A 44 22.864 13.654 14.325 1.00 0.00 C ATOM 595 OG SER A 44 23.537 12.416 14.175 1.00 0.00 O ATOM 0 H SER A 44 20.576 12.466 13.857 1.00 0.00 H new ATOM 0 HA SER A 44 22.059 13.271 16.280 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.509 13.998 13.354 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.560 14.407 14.695 1.00 0.00 H new ATOM 0 HG SER A 44 24.286 12.524 13.553 1.00 0.00 H new ATOM 601 N SER A 45 20.413 15.152 16.563 1.00 0.00 N ATOM 602 CA SER A 45 19.674 16.390 16.783 1.00 0.00 C ATOM 603 C SER A 45 20.627 17.558 17.014 1.00 0.00 C ATOM 604 O SER A 45 20.460 18.333 17.955 1.00 0.00 O ATOM 605 CB SER A 45 18.731 16.241 17.979 1.00 0.00 C ATOM 606 OG SER A 45 17.753 15.245 17.736 1.00 0.00 O ATOM 0 H SER A 45 20.485 14.552 17.385 1.00 0.00 H new ATOM 0 HA SER A 45 19.085 16.596 15.889 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.305 15.982 18.869 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.242 17.194 18.181 1.00 0.00 H new ATOM 0 HG SER A 45 17.164 15.168 18.515 1.00 0.00 H new ATOM 612 N GLY A 46 21.629 17.677 16.148 1.00 0.00 N ATOM 613 CA GLY A 46 22.596 18.752 16.275 1.00 0.00 C ATOM 614 C GLY A 46 23.612 18.493 17.369 1.00 0.00 C ATOM 615 O GLY A 46 24.548 19.277 17.516 1.00 0.00 O ATOM 0 H GLY A 46 21.788 17.048 15.361 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.115 18.883 15.326 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.072 19.685 16.484 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 201 -0.702 6.646 -3.459 1.00 0.00 ZN