USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 321 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 Set 1.1: A 6 SER OG : rot -99:sc= 0.0996 USER MOD Set 1.2: A 8 SER OG : rot 54:sc= 0.307 USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.0882 (180deg=0) USER MOD Single : A 2 SER OG : rot 45:sc= 0.632 USER MOD Single : A 3 SER OG : rot -170:sc= -0.114 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= -0.0179 (180deg=-0.165) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 25 ASN : amide:sc= -0.248 X(o=-0.25,f=-0.13) USER MOD Single : A 27 HIS : no HD1:sc= -0.276 X(o=-0.28,f=-0.068) USER MOD Single : A 30 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+ 154:sc= -0.0909 (180deg=-0.934) USER MOD Single : A 41 SER OG : rot -13:sc= 0.746 USER MOD Single : A 44 SER OG : rot -70:sc= 0.122 USER MOD Single : A 45 SER OG : rot 12:sc= 0.501 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.153 -18.953 0.118 1.00 0.00 N ATOM 2 CA GLY A 1 9.070 -19.535 -1.209 1.00 0.00 C ATOM 3 C GLY A 1 8.089 -18.803 -2.102 1.00 0.00 C ATOM 4 O GLY A 1 7.314 -17.970 -1.633 1.00 0.00 O ATOM 0 H1 GLY A 1 10.115 -18.593 0.279 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.472 -18.171 0.197 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.931 -19.678 0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.057 -19.521 -1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.771 -20.580 -1.126 1.00 0.00 H new ATOM 8 N SER A 2 8.122 -19.114 -3.395 1.00 0.00 N ATOM 9 CA SER A 2 7.232 -18.476 -4.357 1.00 0.00 C ATOM 10 C SER A 2 6.186 -19.462 -4.867 1.00 0.00 C ATOM 11 O SER A 2 6.397 -20.145 -5.869 1.00 0.00 O ATOM 12 CB SER A 2 8.035 -17.914 -5.532 1.00 0.00 C ATOM 13 OG SER A 2 8.814 -18.926 -6.147 1.00 0.00 O ATOM 0 H SER A 2 8.755 -19.804 -3.799 1.00 0.00 H new ATOM 0 HA SER A 2 6.719 -17.658 -3.852 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.356 -17.477 -6.265 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.685 -17.112 -5.182 1.00 0.00 H new ATOM 0 HG SER A 2 8.270 -19.732 -6.264 1.00 0.00 H new ATOM 19 N SER A 3 5.056 -19.531 -4.169 1.00 0.00 N ATOM 20 CA SER A 3 3.978 -20.436 -4.547 1.00 0.00 C ATOM 21 C SER A 3 3.372 -20.030 -5.887 1.00 0.00 C ATOM 22 O SER A 3 3.277 -20.838 -6.810 1.00 0.00 O ATOM 23 CB SER A 3 2.894 -20.451 -3.468 1.00 0.00 C ATOM 24 OG SER A 3 2.401 -19.145 -3.222 1.00 0.00 O ATOM 0 H SER A 3 4.864 -18.970 -3.339 1.00 0.00 H new ATOM 0 HA SER A 3 4.396 -21.438 -4.646 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.075 -21.099 -3.780 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.299 -20.870 -2.547 1.00 0.00 H new ATOM 0 HG SER A 3 1.829 -19.156 -2.426 1.00 0.00 H new ATOM 30 N GLY A 4 2.962 -18.768 -5.986 1.00 0.00 N ATOM 31 CA GLY A 4 2.370 -18.275 -7.216 1.00 0.00 C ATOM 32 C GLY A 4 0.980 -17.709 -7.003 1.00 0.00 C ATOM 33 O GLY A 4 0.824 -16.529 -6.690 1.00 0.00 O ATOM 0 H GLY A 4 3.029 -18.079 -5.237 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.012 -17.504 -7.641 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.322 -19.086 -7.943 1.00 0.00 H new ATOM 37 N SER A 5 -0.033 -18.552 -7.176 1.00 0.00 N ATOM 38 CA SER A 5 -1.418 -18.128 -7.007 1.00 0.00 C ATOM 39 C SER A 5 -1.918 -18.454 -5.603 1.00 0.00 C ATOM 40 O SER A 5 -2.481 -19.523 -5.366 1.00 0.00 O ATOM 41 CB SER A 5 -2.311 -18.803 -8.049 1.00 0.00 C ATOM 42 OG SER A 5 -2.147 -18.208 -9.324 1.00 0.00 O ATOM 0 H SER A 5 0.079 -19.533 -7.433 1.00 0.00 H new ATOM 0 HA SER A 5 -1.462 -17.048 -7.148 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.070 -19.865 -8.106 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.354 -18.729 -7.741 1.00 0.00 H new ATOM 0 HG SER A 5 -2.727 -18.659 -9.972 1.00 0.00 H new ATOM 48 N SER A 6 -1.709 -17.525 -4.676 1.00 0.00 N ATOM 49 CA SER A 6 -2.135 -17.714 -3.294 1.00 0.00 C ATOM 50 C SER A 6 -3.146 -16.647 -2.887 1.00 0.00 C ATOM 51 O SER A 6 -2.903 -15.452 -3.046 1.00 0.00 O ATOM 52 CB SER A 6 -0.927 -17.672 -2.356 1.00 0.00 C ATOM 53 OG SER A 6 -1.334 -17.520 -1.007 1.00 0.00 O ATOM 0 H SER A 6 -1.247 -16.634 -4.857 1.00 0.00 H new ATOM 0 HA SER A 6 -2.613 -18.691 -3.217 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.347 -18.589 -2.463 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.273 -16.847 -2.637 1.00 0.00 H new ATOM 0 HG SER A 6 -1.251 -16.579 -0.744 1.00 0.00 H new ATOM 59 N GLY A 7 -4.284 -17.090 -2.360 1.00 0.00 N ATOM 60 CA GLY A 7 -5.317 -16.162 -1.938 1.00 0.00 C ATOM 61 C GLY A 7 -5.129 -15.697 -0.507 1.00 0.00 C ATOM 62 O GLY A 7 -6.070 -15.712 0.286 1.00 0.00 O ATOM 0 H GLY A 7 -4.509 -18.075 -2.218 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.317 -15.297 -2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.292 -16.639 -2.037 1.00 0.00 H new ATOM 66 N SER A 8 -3.910 -15.285 -0.176 1.00 0.00 N ATOM 67 CA SER A 8 -3.600 -14.820 1.171 1.00 0.00 C ATOM 68 C SER A 8 -3.853 -13.321 1.299 1.00 0.00 C ATOM 69 O SER A 8 -2.938 -12.511 1.156 1.00 0.00 O ATOM 70 CB SER A 8 -2.144 -15.134 1.520 1.00 0.00 C ATOM 71 OG SER A 8 -1.270 -14.719 0.484 1.00 0.00 O ATOM 0 H SER A 8 -3.121 -15.264 -0.822 1.00 0.00 H new ATOM 0 HA SER A 8 -4.254 -15.343 1.869 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.874 -14.634 2.450 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.030 -16.205 1.689 1.00 0.00 H new ATOM 0 HG SER A 8 -1.433 -13.775 0.277 1.00 0.00 H new ATOM 77 N GLY A 9 -5.104 -12.959 1.569 1.00 0.00 N ATOM 78 CA GLY A 9 -5.456 -11.558 1.712 1.00 0.00 C ATOM 79 C GLY A 9 -5.975 -10.957 0.421 1.00 0.00 C ATOM 80 O GLY A 9 -5.199 -10.460 -0.395 1.00 0.00 O ATOM 0 H GLY A 9 -5.879 -13.610 1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.214 -11.454 2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.581 -10.999 2.044 1.00 0.00 H new ATOM 84 N GLU A 10 -7.291 -11.002 0.236 1.00 0.00 N ATOM 85 CA GLU A 10 -7.911 -10.459 -0.967 1.00 0.00 C ATOM 86 C GLU A 10 -8.145 -8.957 -0.828 1.00 0.00 C ATOM 87 O GLU A 10 -8.826 -8.505 0.092 1.00 0.00 O ATOM 88 CB GLU A 10 -9.237 -11.168 -1.249 1.00 0.00 C ATOM 89 CG GLU A 10 -10.270 -10.988 -0.149 1.00 0.00 C ATOM 90 CD GLU A 10 -11.454 -11.922 -0.301 1.00 0.00 C ATOM 91 OE1 GLU A 10 -12.126 -11.861 -1.352 1.00 0.00 O ATOM 92 OE2 GLU A 10 -11.709 -12.714 0.630 1.00 0.00 O ATOM 0 H GLU A 10 -7.947 -11.408 0.903 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.232 -10.628 -1.803 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.648 -10.793 -2.186 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.048 -12.232 -1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.798 -11.160 0.819 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.623 -9.957 -0.153 1.00 0.00 H new ATOM 99 N LYS A 11 -7.573 -8.188 -1.749 1.00 0.00 N ATOM 100 CA LYS A 11 -7.718 -6.737 -1.732 1.00 0.00 C ATOM 101 C LYS A 11 -7.813 -6.183 -3.150 1.00 0.00 C ATOM 102 O LYS A 11 -6.924 -6.378 -3.979 1.00 0.00 O ATOM 103 CB LYS A 11 -6.537 -6.095 -1.000 1.00 0.00 C ATOM 104 CG LYS A 11 -6.713 -6.041 0.508 1.00 0.00 C ATOM 105 CD LYS A 11 -6.160 -7.287 1.179 1.00 0.00 C ATOM 106 CE LYS A 11 -6.206 -7.171 2.695 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.181 -8.030 3.348 1.00 0.00 N ATOM 0 H LYS A 11 -7.005 -8.546 -2.517 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.640 -6.495 -1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.630 -6.653 -1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.393 -5.082 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.208 -5.159 0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.771 -5.936 0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.734 -8.157 0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.131 -7.449 0.857 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.047 -6.132 2.985 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.197 -7.453 3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.245 -7.923 4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.347 -9.024 3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.234 -7.744 3.028 1.00 0.00 H new ATOM 121 N PRO A 12 -8.915 -5.475 -3.436 1.00 0.00 N ATOM 122 CA PRO A 12 -9.151 -4.876 -4.753 1.00 0.00 C ATOM 123 C PRO A 12 -8.209 -3.711 -5.038 1.00 0.00 C ATOM 124 O PRO A 12 -7.994 -3.342 -6.193 1.00 0.00 O ATOM 125 CB PRO A 12 -10.598 -4.385 -4.666 1.00 0.00 C ATOM 126 CG PRO A 12 -10.836 -4.165 -3.211 1.00 0.00 C ATOM 127 CD PRO A 12 -10.015 -5.203 -2.496 1.00 0.00 C ATOM 0 HA PRO A 12 -8.976 -5.587 -5.561 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.739 -3.465 -5.234 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.291 -5.121 -5.074 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.538 -3.159 -2.914 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.894 -4.269 -2.968 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.644 -4.833 -1.540 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.596 -6.101 -2.287 1.00 0.00 H new ATOM 135 N PHE A 13 -7.650 -3.136 -3.979 1.00 0.00 N ATOM 136 CA PHE A 13 -6.731 -2.012 -4.115 1.00 0.00 C ATOM 137 C PHE A 13 -5.283 -2.472 -3.971 1.00 0.00 C ATOM 138 O PHE A 13 -4.931 -3.160 -3.012 1.00 0.00 O ATOM 139 CB PHE A 13 -7.044 -0.940 -3.069 1.00 0.00 C ATOM 140 CG PHE A 13 -8.436 -0.386 -3.177 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.705 0.690 -4.008 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.475 -0.939 -2.446 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.984 1.202 -4.110 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.756 -0.431 -2.544 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.011 0.642 -3.376 1.00 0.00 C ATOM 0 H PHE A 13 -7.817 -3.430 -3.017 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.861 -1.587 -5.110 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.906 -1.363 -2.074 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.328 -0.124 -3.171 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.905 1.133 -4.583 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.281 -1.777 -1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.181 2.039 -4.763 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.558 -0.872 -1.971 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.011 1.042 -3.452 1.00 0.00 H new ATOM 155 N LYS A 14 -4.448 -2.089 -4.930 1.00 0.00 N ATOM 156 CA LYS A 14 -3.039 -2.460 -4.912 1.00 0.00 C ATOM 157 C LYS A 14 -2.157 -1.265 -5.260 1.00 0.00 C ATOM 158 O LYS A 14 -2.537 -0.412 -6.062 1.00 0.00 O ATOM 159 CB LYS A 14 -2.778 -3.603 -5.896 1.00 0.00 C ATOM 160 CG LYS A 14 -1.306 -3.936 -6.066 1.00 0.00 C ATOM 161 CD LYS A 14 -1.113 -5.225 -6.846 1.00 0.00 C ATOM 162 CE LYS A 14 -1.450 -6.444 -6.001 1.00 0.00 C ATOM 163 NZ LYS A 14 -1.414 -7.700 -6.800 1.00 0.00 N ATOM 0 H LYS A 14 -4.723 -1.521 -5.731 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.790 -2.792 -3.904 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.306 -4.493 -5.554 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.196 -3.338 -6.867 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.804 -3.118 -6.583 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.837 -4.029 -5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.744 -5.212 -7.735 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.081 -5.293 -7.189 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.744 -6.519 -5.174 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.441 -6.320 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.649 -8.507 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.106 -7.639 -7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.462 -7.832 -7.197 1.00 0.00 H new ATOM 177 N CYS A 15 -0.976 -1.210 -4.653 1.00 0.00 N ATOM 178 CA CYS A 15 -0.039 -0.121 -4.898 1.00 0.00 C ATOM 179 C CYS A 15 0.746 -0.358 -6.185 1.00 0.00 C ATOM 180 O CYS A 15 1.332 -1.423 -6.381 1.00 0.00 O ATOM 181 CB CYS A 15 0.925 0.026 -3.720 1.00 0.00 C ATOM 182 SG CYS A 15 1.991 1.500 -3.810 1.00 0.00 S ATOM 0 H CYS A 15 -0.645 -1.908 -3.987 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.612 0.800 -5.007 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.349 0.064 -2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.555 -0.862 -3.667 1.00 0.00 H new ATOM 187 N LYS A 16 0.752 0.641 -7.061 1.00 0.00 N ATOM 188 CA LYS A 16 1.465 0.544 -8.329 1.00 0.00 C ATOM 189 C LYS A 16 2.953 0.823 -8.139 1.00 0.00 C ATOM 190 O LYS A 16 3.753 0.620 -9.052 1.00 0.00 O ATOM 191 CB LYS A 16 0.877 1.525 -9.345 1.00 0.00 C ATOM 192 CG LYS A 16 0.933 2.975 -8.894 1.00 0.00 C ATOM 193 CD LYS A 16 0.707 3.929 -10.055 1.00 0.00 C ATOM 194 CE LYS A 16 -0.775 4.151 -10.313 1.00 0.00 C ATOM 195 NZ LYS A 16 -1.018 4.788 -11.637 1.00 0.00 N ATOM 0 H LYS A 16 0.270 1.528 -6.916 1.00 0.00 H new ATOM 0 HA LYS A 16 1.349 -0.472 -8.706 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.416 1.425 -10.287 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.160 1.254 -9.541 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.178 3.148 -8.127 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.902 3.178 -8.438 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.187 4.884 -9.842 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.178 3.529 -10.953 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.299 3.196 -10.268 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.191 4.780 -9.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.040 4.922 -11.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.540 5.711 -11.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.644 4.176 -12.390 1.00 0.00 H new ATOM 209 N GLU A 17 3.316 1.289 -6.948 1.00 0.00 N ATOM 210 CA GLU A 17 4.708 1.595 -6.640 1.00 0.00 C ATOM 211 C GLU A 17 5.459 0.338 -6.211 1.00 0.00 C ATOM 212 O GLU A 17 6.380 -0.113 -6.893 1.00 0.00 O ATOM 213 CB GLU A 17 4.790 2.653 -5.538 1.00 0.00 C ATOM 214 CG GLU A 17 4.003 3.915 -5.847 1.00 0.00 C ATOM 215 CD GLU A 17 4.732 4.838 -6.804 1.00 0.00 C ATOM 216 OE1 GLU A 17 5.868 5.247 -6.485 1.00 0.00 O ATOM 217 OE2 GLU A 17 4.166 5.151 -7.872 1.00 0.00 O ATOM 0 H GLU A 17 2.666 1.463 -6.181 1.00 0.00 H new ATOM 0 HA GLU A 17 5.175 1.986 -7.544 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.422 2.224 -4.606 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.835 2.917 -5.376 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.039 3.642 -6.276 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.799 4.448 -4.918 1.00 0.00 H new ATOM 224 N CYS A 18 5.060 -0.223 -5.074 1.00 0.00 N ATOM 225 CA CYS A 18 5.694 -1.427 -4.551 1.00 0.00 C ATOM 226 C CYS A 18 4.829 -2.656 -4.814 1.00 0.00 C ATOM 227 O CYS A 18 5.328 -3.703 -5.225 1.00 0.00 O ATOM 228 CB CYS A 18 5.951 -1.282 -3.050 1.00 0.00 C ATOM 229 SG CYS A 18 4.463 -0.888 -2.076 1.00 0.00 S ATOM 0 H CYS A 18 4.300 0.138 -4.497 1.00 0.00 H new ATOM 0 HA CYS A 18 6.646 -1.559 -5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.383 -2.210 -2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.693 -0.499 -2.893 1.00 0.00 H new ATOM 234 N GLY A 19 3.528 -2.520 -4.574 1.00 0.00 N ATOM 235 CA GLY A 19 2.614 -3.625 -4.791 1.00 0.00 C ATOM 236 C GLY A 19 1.777 -3.934 -3.565 1.00 0.00 C ATOM 237 O GLY A 19 1.043 -4.922 -3.538 1.00 0.00 O ATOM 0 H GLY A 19 3.091 -1.664 -4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.955 -3.389 -5.627 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.181 -4.512 -5.073 1.00 0.00 H new ATOM 241 N LYS A 20 1.886 -3.087 -2.548 1.00 0.00 N ATOM 242 CA LYS A 20 1.133 -3.273 -1.313 1.00 0.00 C ATOM 243 C LYS A 20 -0.351 -3.469 -1.604 1.00 0.00 C ATOM 244 O LYS A 20 -0.822 -3.173 -2.702 1.00 0.00 O ATOM 245 CB LYS A 20 1.327 -2.070 -0.387 1.00 0.00 C ATOM 246 CG LYS A 20 1.223 -2.414 1.089 1.00 0.00 C ATOM 247 CD LYS A 20 1.344 -1.176 1.961 1.00 0.00 C ATOM 248 CE LYS A 20 1.271 -1.526 3.439 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.045 -2.121 3.804 1.00 0.00 N ATOM 0 H LYS A 20 2.489 -2.264 -2.554 1.00 0.00 H new ATOM 0 HA LYS A 20 1.510 -4.169 -0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.304 -1.628 -0.580 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.581 -1.313 -0.628 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.269 -2.904 1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.006 -3.124 1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.288 -0.673 1.751 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.547 -0.475 1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.068 -2.228 3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.441 -0.628 4.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.134 -2.158 4.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.811 -1.537 3.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.110 -3.084 3.417 1.00 0.00 H new ATOM 263 N ALA A 21 -1.083 -3.969 -0.614 1.00 0.00 N ATOM 264 CA ALA A 21 -2.514 -4.201 -0.764 1.00 0.00 C ATOM 265 C ALA A 21 -3.309 -3.415 0.273 1.00 0.00 C ATOM 266 O ALA A 21 -2.832 -3.170 1.381 1.00 0.00 O ATOM 267 CB ALA A 21 -2.822 -5.687 -0.652 1.00 0.00 C ATOM 0 H ALA A 21 -0.708 -4.221 0.301 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.812 -3.852 -1.753 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.894 -5.846 -0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.290 -6.229 -1.434 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.503 -6.052 0.324 1.00 0.00 H new ATOM 273 N PHE A 22 -4.524 -3.020 -0.094 1.00 0.00 N ATOM 274 CA PHE A 22 -5.385 -2.259 0.804 1.00 0.00 C ATOM 275 C PHE A 22 -6.846 -2.663 0.629 1.00 0.00 C ATOM 276 O PHE A 22 -7.230 -3.210 -0.406 1.00 0.00 O ATOM 277 CB PHE A 22 -5.224 -0.759 0.549 1.00 0.00 C ATOM 278 CG PHE A 22 -3.807 -0.345 0.275 1.00 0.00 C ATOM 279 CD1 PHE A 22 -3.248 -0.527 -0.979 1.00 0.00 C ATOM 280 CD2 PHE A 22 -3.033 0.224 1.274 1.00 0.00 C ATOM 281 CE1 PHE A 22 -1.943 -0.147 -1.234 1.00 0.00 C ATOM 282 CE2 PHE A 22 -1.728 0.606 1.025 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.182 0.420 -0.230 1.00 0.00 C ATOM 0 H PHE A 22 -4.934 -3.214 -1.007 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.086 -2.480 1.829 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.847 -0.474 -0.298 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.593 -0.210 1.415 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.838 -0.971 -1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.454 0.371 2.258 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.519 -0.293 -2.217 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.136 1.050 1.811 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.162 0.717 -0.426 1.00 0.00 H new ATOM 293 N ARG A 23 -7.655 -2.391 1.647 1.00 0.00 N ATOM 294 CA ARG A 23 -9.073 -2.727 1.607 1.00 0.00 C ATOM 295 C ARG A 23 -9.903 -1.530 1.153 1.00 0.00 C ATOM 296 O ARG A 23 -10.893 -1.686 0.439 1.00 0.00 O ATOM 297 CB ARG A 23 -9.546 -3.196 2.984 1.00 0.00 C ATOM 298 CG ARG A 23 -9.185 -4.640 3.294 1.00 0.00 C ATOM 299 CD ARG A 23 -10.006 -5.611 2.459 1.00 0.00 C ATOM 300 NE ARG A 23 -11.418 -5.592 2.830 1.00 0.00 N ATOM 301 CZ ARG A 23 -11.925 -6.303 3.831 1.00 0.00 C ATOM 302 NH1 ARG A 23 -11.137 -7.083 4.559 1.00 0.00 N ATOM 303 NH2 ARG A 23 -13.221 -6.233 4.108 1.00 0.00 N ATOM 0 H ARG A 23 -7.353 -1.939 2.510 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.209 -3.535 0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.112 -2.550 3.747 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.628 -3.080 3.046 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.124 -4.800 3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.351 -4.838 4.353 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.905 -5.357 1.404 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.612 -6.620 2.584 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.050 -5.000 2.291 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.140 -7.138 4.351 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.528 -7.628 5.327 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.830 -5.632 3.552 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.608 -6.780 4.877 1.00 0.00 H new ATOM 317 N GLN A 24 -9.492 -0.338 1.572 1.00 0.00 N ATOM 318 CA GLN A 24 -10.198 0.884 1.209 1.00 0.00 C ATOM 319 C GLN A 24 -9.354 1.744 0.275 1.00 0.00 C ATOM 320 O GLN A 24 -8.126 1.734 0.347 1.00 0.00 O ATOM 321 CB GLN A 24 -10.563 1.680 2.463 1.00 0.00 C ATOM 322 CG GLN A 24 -11.397 0.893 3.461 1.00 0.00 C ATOM 323 CD GLN A 24 -12.271 1.784 4.323 1.00 0.00 C ATOM 324 OE1 GLN A 24 -13.177 2.452 3.825 1.00 0.00 O ATOM 325 NE2 GLN A 24 -12.002 1.798 5.623 1.00 0.00 N ATOM 0 H GLN A 24 -8.674 -0.193 2.163 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.113 0.603 0.687 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.647 2.014 2.951 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.112 2.575 2.169 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.026 0.184 2.923 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.735 0.310 4.102 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.241 1.228 5.993 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.556 2.379 6.252 1.00 0.00 H new ATOM 334 N ASN A 25 -10.021 2.488 -0.602 1.00 0.00 N ATOM 335 CA ASN A 25 -9.330 3.354 -1.552 1.00 0.00 C ATOM 336 C ASN A 25 -8.564 4.455 -0.826 1.00 0.00 C ATOM 337 O ASN A 25 -7.535 4.931 -1.308 1.00 0.00 O ATOM 338 CB ASN A 25 -10.331 3.973 -2.529 1.00 0.00 C ATOM 339 CG ASN A 25 -10.895 5.287 -2.024 1.00 0.00 C ATOM 340 OD1 ASN A 25 -11.885 5.309 -1.292 1.00 0.00 O ATOM 341 ND2 ASN A 25 -10.267 6.390 -2.415 1.00 0.00 N ATOM 0 H ASN A 25 -11.038 2.509 -0.675 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.617 2.746 -2.109 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.843 4.136 -3.490 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.148 3.272 -2.701 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.602 7.303 -2.108 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.450 6.324 -3.022 1.00 0.00 H new ATOM 348 N ILE A 26 -9.070 4.854 0.336 1.00 0.00 N ATOM 349 CA ILE A 26 -8.432 5.898 1.129 1.00 0.00 C ATOM 350 C ILE A 26 -7.095 5.423 1.687 1.00 0.00 C ATOM 351 O ILE A 26 -6.154 6.206 1.824 1.00 0.00 O ATOM 352 CB ILE A 26 -9.332 6.349 2.294 1.00 0.00 C ATOM 353 CG1 ILE A 26 -8.613 7.396 3.147 1.00 0.00 C ATOM 354 CG2 ILE A 26 -9.737 5.153 3.144 1.00 0.00 C ATOM 355 CD1 ILE A 26 -9.524 8.115 4.117 1.00 0.00 C ATOM 0 H ILE A 26 -9.920 4.470 0.749 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.265 6.744 0.462 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.235 6.801 1.883 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.812 6.911 3.705 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.145 8.129 2.490 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.373 5.488 3.964 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.284 4.438 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -8.845 4.676 3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.946 8.842 4.688 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -10.310 8.629 3.565 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.973 7.392 4.799 1.00 0.00 H new ATOM 367 N HIS A 27 -7.017 4.136 2.008 1.00 0.00 N ATOM 368 CA HIS A 27 -5.794 3.555 2.550 1.00 0.00 C ATOM 369 C HIS A 27 -4.675 3.580 1.513 1.00 0.00 C ATOM 370 O HIS A 27 -3.553 3.998 1.805 1.00 0.00 O ATOM 371 CB HIS A 27 -6.046 2.119 3.011 1.00 0.00 C ATOM 372 CG HIS A 27 -6.570 2.023 4.411 1.00 0.00 C ATOM 373 ND1 HIS A 27 -7.339 0.968 4.855 1.00 0.00 N ATOM 374 CD2 HIS A 27 -6.429 2.856 5.468 1.00 0.00 C ATOM 375 CE1 HIS A 27 -7.651 1.158 6.125 1.00 0.00 C ATOM 376 NE2 HIS A 27 -7.111 2.296 6.521 1.00 0.00 N ATOM 0 H HIS A 27 -7.787 3.475 1.902 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.485 4.154 3.407 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.757 1.648 2.332 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.116 1.555 2.940 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.882 3.787 5.481 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.246 0.495 6.735 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.188 2.695 7.457 1.00 0.00 H new ATOM 384 N LEU A 28 -4.986 3.130 0.303 1.00 0.00 N ATOM 385 CA LEU A 28 -4.007 3.100 -0.778 1.00 0.00 C ATOM 386 C LEU A 28 -3.501 4.504 -1.094 1.00 0.00 C ATOM 387 O LEU A 28 -2.296 4.749 -1.121 1.00 0.00 O ATOM 388 CB LEU A 28 -4.620 2.473 -2.031 1.00 0.00 C ATOM 389 CG LEU A 28 -3.902 2.767 -3.349 1.00 0.00 C ATOM 390 CD1 LEU A 28 -2.536 2.101 -3.373 1.00 0.00 C ATOM 391 CD2 LEU A 28 -4.744 2.305 -4.529 1.00 0.00 C ATOM 0 H LEU A 28 -5.909 2.781 0.045 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.162 2.494 -0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.655 1.392 -1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.651 2.816 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.759 3.844 -3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.040 2.321 -4.318 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.932 2.481 -2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.655 1.023 -3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.218 2.522 -5.459 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.919 1.232 -4.453 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.699 2.830 -4.522 1.00 0.00 H new ATOM 403 N ALA A 29 -4.432 5.424 -1.329 1.00 0.00 N ATOM 404 CA ALA A 29 -4.081 6.804 -1.639 1.00 0.00 C ATOM 405 C ALA A 29 -3.206 7.406 -0.545 1.00 0.00 C ATOM 406 O ALA A 29 -2.269 8.154 -0.827 1.00 0.00 O ATOM 407 CB ALA A 29 -5.339 7.638 -1.830 1.00 0.00 C ATOM 0 H ALA A 29 -5.435 5.238 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.511 6.809 -2.568 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.062 8.667 -2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.927 7.227 -2.651 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.931 7.618 -0.915 1.00 0.00 H new ATOM 413 N SER A 30 -3.517 7.076 0.705 1.00 0.00 N ATOM 414 CA SER A 30 -2.761 7.589 1.842 1.00 0.00 C ATOM 415 C SER A 30 -1.370 6.964 1.895 1.00 0.00 C ATOM 416 O SER A 30 -0.443 7.533 2.472 1.00 0.00 O ATOM 417 CB SER A 30 -3.509 7.308 3.146 1.00 0.00 C ATOM 418 OG SER A 30 -2.939 8.027 4.226 1.00 0.00 O ATOM 0 H SER A 30 -4.287 6.456 0.956 1.00 0.00 H new ATOM 0 HA SER A 30 -2.652 8.667 1.719 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.557 7.584 3.034 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.482 6.240 3.362 1.00 0.00 H new ATOM 0 HG SER A 30 -3.436 7.831 5.048 1.00 0.00 H new ATOM 424 N HIS A 31 -1.233 5.789 1.289 1.00 0.00 N ATOM 425 CA HIS A 31 0.045 5.085 1.267 1.00 0.00 C ATOM 426 C HIS A 31 0.960 5.655 0.187 1.00 0.00 C ATOM 427 O HIS A 31 2.138 5.921 0.434 1.00 0.00 O ATOM 428 CB HIS A 31 -0.175 3.591 1.028 1.00 0.00 C ATOM 429 CG HIS A 31 1.077 2.850 0.677 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.034 2.505 1.608 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.527 2.384 -0.512 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.019 1.862 1.007 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.736 1.775 -0.280 1.00 0.00 N ATOM 0 H HIS A 31 -1.990 5.304 0.807 1.00 0.00 H new ATOM 0 HA HIS A 31 0.524 5.223 2.236 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.610 3.148 1.924 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.900 3.463 0.225 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.988 2.714 2.605 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.028 2.474 -1.466 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.905 1.473 1.487 1.00 0.00 H new ATOM 441 N LEU A 32 0.413 5.840 -1.009 1.00 0.00 N ATOM 442 CA LEU A 32 1.180 6.378 -2.127 1.00 0.00 C ATOM 443 C LEU A 32 1.996 7.592 -1.693 1.00 0.00 C ATOM 444 O LEU A 32 2.977 7.956 -2.341 1.00 0.00 O ATOM 445 CB LEU A 32 0.245 6.762 -3.275 1.00 0.00 C ATOM 446 CG LEU A 32 -0.497 5.608 -3.950 1.00 0.00 C ATOM 447 CD1 LEU A 32 -1.618 6.138 -4.831 1.00 0.00 C ATOM 448 CD2 LEU A 32 0.467 4.758 -4.764 1.00 0.00 C ATOM 0 H LEU A 32 -0.559 5.625 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 32 1.867 5.605 -2.470 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.492 7.469 -2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.828 7.285 -4.033 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.937 4.981 -3.175 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.135 5.303 -5.303 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.323 6.704 -4.222 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.200 6.788 -5.600 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.078 3.942 -5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.936 5.374 -5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.235 4.349 -4.107 1.00 0.00 H new ATOM 460 N ARG A 33 1.585 8.212 -0.592 1.00 0.00 N ATOM 461 CA ARG A 33 2.278 9.384 -0.071 1.00 0.00 C ATOM 462 C ARG A 33 3.762 9.091 0.135 1.00 0.00 C ATOM 463 O ARG A 33 4.623 9.805 -0.380 1.00 0.00 O ATOM 464 CB ARG A 33 1.648 9.831 1.249 1.00 0.00 C ATOM 465 CG ARG A 33 0.140 10.004 1.176 1.00 0.00 C ATOM 466 CD ARG A 33 -0.240 11.431 0.811 1.00 0.00 C ATOM 467 NE ARG A 33 -1.525 11.819 1.386 1.00 0.00 N ATOM 468 CZ ARG A 33 -2.126 12.976 1.131 1.00 0.00 C ATOM 469 NH1 ARG A 33 -1.560 13.854 0.314 1.00 0.00 N ATOM 470 NH2 ARG A 33 -3.294 13.257 1.693 1.00 0.00 N ATOM 0 H ARG A 33 0.775 7.922 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 33 2.181 10.187 -0.802 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.884 9.099 2.021 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.099 10.775 1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.271 9.316 0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.304 9.742 2.136 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.535 12.113 1.161 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.284 11.528 -0.274 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.987 11.165 2.019 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.662 13.641 -0.120 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.023 14.742 0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.732 12.584 2.322 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.754 14.146 1.496 1.00 0.00 H new ATOM 484 N ILE A 34 4.052 8.037 0.890 1.00 0.00 N ATOM 485 CA ILE A 34 5.430 7.650 1.163 1.00 0.00 C ATOM 486 C ILE A 34 6.192 7.382 -0.130 1.00 0.00 C ATOM 487 O ILE A 34 7.424 7.390 -0.151 1.00 0.00 O ATOM 488 CB ILE A 34 5.497 6.396 2.055 1.00 0.00 C ATOM 489 CG1 ILE A 34 4.977 5.174 1.293 1.00 0.00 C ATOM 490 CG2 ILE A 34 4.698 6.610 3.331 1.00 0.00 C ATOM 491 CD1 ILE A 34 5.608 3.873 1.737 1.00 0.00 C ATOM 0 H ILE A 34 3.351 7.436 1.323 1.00 0.00 H new ATOM 0 HA ILE A 34 5.894 8.485 1.689 1.00 0.00 H new ATOM 0 HB ILE A 34 6.537 6.217 2.327 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.897 5.108 1.422 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.162 5.314 0.228 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.755 5.715 3.951 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.108 7.458 3.879 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.657 6.811 3.079 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.193 3.050 1.155 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.686 3.920 1.582 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.401 3.710 2.795 1.00 0.00 H new ATOM 503 N HIS A 35 5.452 7.146 -1.209 1.00 0.00 N ATOM 504 CA HIS A 35 6.058 6.877 -2.508 1.00 0.00 C ATOM 505 C HIS A 35 6.286 8.174 -3.279 1.00 0.00 C ATOM 506 O HIS A 35 7.269 8.311 -4.009 1.00 0.00 O ATOM 507 CB HIS A 35 5.173 5.934 -3.323 1.00 0.00 C ATOM 508 CG HIS A 35 5.385 4.487 -3.002 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.521 3.794 -3.367 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.600 3.601 -2.346 1.00 0.00 C ATOM 511 CE1 HIS A 35 6.424 2.544 -2.950 1.00 0.00 C ATOM 512 NE2 HIS A 35 5.268 2.401 -2.327 1.00 0.00 N ATOM 0 H HIS A 35 4.432 7.136 -1.209 1.00 0.00 H new ATOM 0 HA HIS A 35 7.023 6.400 -2.339 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.128 6.187 -3.147 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.366 6.094 -4.384 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.312 4.185 -3.879 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.629 3.800 -1.917 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.164 1.771 -3.094 1.00 0.00 H new ATOM 520 N THR A 36 5.371 9.124 -3.114 1.00 0.00 N ATOM 521 CA THR A 36 5.470 10.408 -3.795 1.00 0.00 C ATOM 522 C THR A 36 5.993 11.490 -2.857 1.00 0.00 C ATOM 523 O THR A 36 5.580 11.575 -1.701 1.00 0.00 O ATOM 524 CB THR A 36 4.108 10.850 -4.362 1.00 0.00 C ATOM 525 OG1 THR A 36 4.268 12.032 -5.155 1.00 0.00 O ATOM 526 CG2 THR A 36 3.116 11.117 -3.240 1.00 0.00 C ATOM 0 H THR A 36 4.552 9.028 -2.514 1.00 0.00 H new ATOM 0 HA THR A 36 6.172 10.275 -4.618 1.00 0.00 H new ATOM 0 HB THR A 36 3.720 10.044 -4.985 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.398 12.306 -5.513 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.161 11.428 -3.665 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.974 10.208 -2.656 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.500 11.907 -2.595 1.00 0.00 H new ATOM 534 N GLY A 37 6.905 12.315 -3.362 1.00 0.00 N ATOM 535 CA GLY A 37 7.468 13.381 -2.555 1.00 0.00 C ATOM 536 C GLY A 37 8.929 13.637 -2.870 1.00 0.00 C ATOM 537 O GLY A 37 9.579 12.827 -3.530 1.00 0.00 O ATOM 0 H GLY A 37 7.264 12.264 -4.315 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.899 14.296 -2.719 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.366 13.126 -1.500 1.00 0.00 H new ATOM 541 N GLU A 38 9.445 14.768 -2.399 1.00 0.00 N ATOM 542 CA GLU A 38 10.838 15.128 -2.637 1.00 0.00 C ATOM 543 C GLU A 38 11.161 15.096 -4.128 1.00 0.00 C ATOM 544 O GLU A 38 12.283 14.781 -4.526 1.00 0.00 O ATOM 545 CB GLU A 38 11.770 14.179 -1.882 1.00 0.00 C ATOM 546 CG GLU A 38 11.689 14.320 -0.371 1.00 0.00 C ATOM 547 CD GLU A 38 12.973 13.911 0.323 1.00 0.00 C ATOM 548 OE1 GLU A 38 13.146 12.704 0.591 1.00 0.00 O ATOM 549 OE2 GLU A 38 13.807 14.800 0.599 1.00 0.00 O ATOM 0 H GLU A 38 8.920 15.450 -1.851 1.00 0.00 H new ATOM 0 HA GLU A 38 10.991 16.143 -2.271 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.529 13.152 -2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.796 14.361 -2.201 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.458 15.355 -0.118 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.868 13.709 0.004 1.00 0.00 H new ATOM 556 N LYS A 39 10.169 15.424 -4.950 1.00 0.00 N ATOM 557 CA LYS A 39 10.345 15.434 -6.397 1.00 0.00 C ATOM 558 C LYS A 39 10.660 16.841 -6.897 1.00 0.00 C ATOM 559 O LYS A 39 10.183 17.839 -6.356 1.00 0.00 O ATOM 560 CB LYS A 39 9.087 14.905 -7.088 1.00 0.00 C ATOM 561 CG LYS A 39 8.363 13.831 -6.295 1.00 0.00 C ATOM 562 CD LYS A 39 9.022 12.472 -6.466 1.00 0.00 C ATOM 563 CE LYS A 39 8.432 11.711 -7.642 1.00 0.00 C ATOM 564 NZ LYS A 39 9.128 12.036 -8.918 1.00 0.00 N ATOM 0 H LYS A 39 9.234 15.687 -4.638 1.00 0.00 H new ATOM 0 HA LYS A 39 11.186 14.784 -6.640 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.404 15.736 -7.266 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.360 14.502 -8.063 1.00 0.00 H new ATOM 0 HG2 LYS A 39 8.353 14.101 -5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 39 7.324 13.776 -6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.094 12.602 -6.616 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.897 11.888 -5.554 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.501 10.640 -7.453 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.373 11.950 -7.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.033 11.238 -9.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.702 12.886 -9.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.136 12.211 -8.729 1.00 0.00 H new ATOM 578 N PRO A 40 11.480 16.924 -7.955 1.00 0.00 N ATOM 579 CA PRO A 40 11.874 18.203 -8.553 1.00 0.00 C ATOM 580 C PRO A 40 10.717 18.888 -9.272 1.00 0.00 C ATOM 581 O PRO A 40 9.561 18.488 -9.130 1.00 0.00 O ATOM 582 CB PRO A 40 12.965 17.807 -9.551 1.00 0.00 C ATOM 583 CG PRO A 40 12.668 16.388 -9.894 1.00 0.00 C ATOM 584 CD PRO A 40 12.085 15.775 -8.650 1.00 0.00 C ATOM 0 HA PRO A 40 12.205 18.920 -7.801 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.941 18.442 -10.437 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.958 17.909 -9.113 1.00 0.00 H new ATOM 0 HG2 PRO A 40 11.966 16.326 -10.726 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.573 15.863 -10.201 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.343 15.013 -8.887 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.851 15.295 -8.041 1.00 0.00 H new ATOM 592 N SER A 41 11.035 19.922 -10.044 1.00 0.00 N ATOM 593 CA SER A 41 10.021 20.665 -10.783 1.00 0.00 C ATOM 594 C SER A 41 8.928 21.172 -9.846 1.00 0.00 C ATOM 595 O SER A 41 7.795 21.404 -10.264 1.00 0.00 O ATOM 596 CB SER A 41 9.406 19.785 -11.872 1.00 0.00 C ATOM 597 OG SER A 41 8.491 18.855 -11.321 1.00 0.00 O ATOM 0 H SER A 41 11.987 20.264 -10.174 1.00 0.00 H new ATOM 0 HA SER A 41 10.504 21.524 -11.249 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.896 20.411 -12.605 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.195 19.252 -12.402 1.00 0.00 H new ATOM 0 HG SER A 41 8.598 18.829 -10.347 1.00 0.00 H new ATOM 603 N GLY A 42 9.278 21.340 -8.574 1.00 0.00 N ATOM 604 CA GLY A 42 8.317 21.817 -7.597 1.00 0.00 C ATOM 605 C GLY A 42 6.913 21.319 -7.874 1.00 0.00 C ATOM 606 O GLY A 42 6.096 22.007 -8.486 1.00 0.00 O ATOM 0 H GLY A 42 10.210 21.154 -8.203 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.624 21.494 -6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.318 22.907 -7.593 1.00 0.00 H new ATOM 610 N PRO A 43 6.615 20.093 -7.418 1.00 0.00 N ATOM 611 CA PRO A 43 5.300 19.475 -7.609 1.00 0.00 C ATOM 612 C PRO A 43 4.215 20.154 -6.780 1.00 0.00 C ATOM 613 O PRO A 43 3.148 20.490 -7.293 1.00 0.00 O ATOM 614 CB PRO A 43 5.512 18.035 -7.135 1.00 0.00 C ATOM 615 CG PRO A 43 6.648 18.116 -6.175 1.00 0.00 C ATOM 616 CD PRO A 43 7.540 19.216 -6.680 1.00 0.00 C ATOM 0 HA PRO A 43 4.960 19.552 -8.642 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.616 17.640 -6.656 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.745 17.374 -7.970 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.293 18.333 -5.168 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.186 17.169 -6.126 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.029 19.745 -5.862 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.329 18.830 -7.326 1.00 0.00 H new ATOM 624 N SER A 44 4.495 20.353 -5.496 1.00 0.00 N ATOM 625 CA SER A 44 3.540 20.989 -4.595 1.00 0.00 C ATOM 626 C SER A 44 4.124 22.267 -4.000 1.00 0.00 C ATOM 627 O SER A 44 3.462 23.304 -3.959 1.00 0.00 O ATOM 628 CB SER A 44 3.144 20.025 -3.474 1.00 0.00 C ATOM 629 OG SER A 44 2.091 20.559 -2.691 1.00 0.00 O ATOM 0 H SER A 44 5.375 20.083 -5.056 1.00 0.00 H new ATOM 0 HA SER A 44 2.652 21.249 -5.171 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.835 19.071 -3.902 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.008 19.825 -2.840 1.00 0.00 H new ATOM 0 HG SER A 44 2.424 21.318 -2.168 1.00 0.00 H new ATOM 635 N SER A 45 5.368 22.183 -3.539 1.00 0.00 N ATOM 636 CA SER A 45 6.040 23.331 -2.942 1.00 0.00 C ATOM 637 C SER A 45 5.119 24.052 -1.963 1.00 0.00 C ATOM 638 O SER A 45 5.006 25.277 -1.987 1.00 0.00 O ATOM 639 CB SER A 45 6.505 24.299 -4.031 1.00 0.00 C ATOM 640 OG SER A 45 5.405 24.807 -4.765 1.00 0.00 O ATOM 0 H SER A 45 5.930 21.333 -3.567 1.00 0.00 H new ATOM 0 HA SER A 45 6.909 22.967 -2.394 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.056 25.123 -3.578 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.192 23.789 -4.706 1.00 0.00 H new ATOM 0 HG SER A 45 4.571 24.584 -4.301 1.00 0.00 H new ATOM 646 N GLY A 46 4.461 23.282 -1.102 1.00 0.00 N ATOM 647 CA GLY A 46 3.557 23.863 -0.126 1.00 0.00 C ATOM 648 C GLY A 46 2.340 22.996 0.126 1.00 0.00 C ATOM 649 O GLY A 46 1.543 22.800 -0.791 1.00 0.00 O ATOM 0 H GLY A 46 4.538 22.266 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.090 24.017 0.812 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.234 24.844 -0.473 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 201 3.605 1.144 -2.085 1.00 0.00 ZN