USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 311 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+ 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 54:sc= 0.987 USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= 0.0175 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.067) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 82:sc= 0.844 USER MOD Single : A 32 HIS : no HE2:sc= -0.26 K(o=-0.26,f=-1.3) USER MOD Single : A 33 MET CE :methyl -143:sc= -0.0261 (180deg=-1.82) USER MOD Single : A 36 THR OG1 : rot -48:sc= 1.2 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 14.294 -10.702 -1.575 1.00 0.00 N ATOM 2 CA GLY A 1 13.317 -9.885 -0.878 1.00 0.00 C ATOM 3 C GLY A 1 11.894 -10.343 -1.131 1.00 0.00 C ATOM 4 O GLY A 1 11.216 -9.825 -2.018 1.00 0.00 O ATOM 0 H1 GLY A 1 15.251 -10.349 -1.370 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.213 -11.688 -1.256 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.119 -10.654 -2.599 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.520 -9.914 0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.423 -8.847 -1.194 1.00 0.00 H new ATOM 8 N SER A 2 11.440 -11.317 -0.349 1.00 0.00 N ATOM 9 CA SER A 2 10.090 -11.849 -0.496 1.00 0.00 C ATOM 10 C SER A 2 9.283 -11.643 0.783 1.00 0.00 C ATOM 11 O SER A 2 9.369 -12.437 1.719 1.00 0.00 O ATOM 12 CB SER A 2 10.140 -13.337 -0.846 1.00 0.00 C ATOM 13 OG SER A 2 8.866 -13.810 -1.247 1.00 0.00 O ATOM 0 H SER A 2 11.987 -11.754 0.393 1.00 0.00 H new ATOM 0 HA SER A 2 9.600 -11.309 -1.306 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.861 -13.501 -1.647 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.487 -13.905 0.017 1.00 0.00 H new ATOM 0 HG SER A 2 8.925 -14.763 -1.467 1.00 0.00 H new ATOM 19 N SER A 3 8.499 -10.570 0.814 1.00 0.00 N ATOM 20 CA SER A 3 7.679 -10.256 1.978 1.00 0.00 C ATOM 21 C SER A 3 7.156 -11.530 2.634 1.00 0.00 C ATOM 22 O SER A 3 7.176 -11.665 3.857 1.00 0.00 O ATOM 23 CB SER A 3 6.507 -9.358 1.575 1.00 0.00 C ATOM 24 OG SER A 3 5.547 -9.276 2.614 1.00 0.00 O ATOM 0 H SER A 3 8.414 -9.904 0.046 1.00 0.00 H new ATOM 0 HA SER A 3 8.302 -9.727 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.875 -8.360 1.336 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.038 -9.750 0.672 1.00 0.00 H new ATOM 0 HG SER A 3 4.809 -8.696 2.333 1.00 0.00 H new ATOM 30 N GLY A 4 6.688 -12.463 1.811 1.00 0.00 N ATOM 31 CA GLY A 4 6.166 -13.715 2.328 1.00 0.00 C ATOM 32 C GLY A 4 4.938 -14.186 1.575 1.00 0.00 C ATOM 33 O GLY A 4 4.075 -13.385 1.217 1.00 0.00 O ATOM 0 H GLY A 4 6.661 -12.374 0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.940 -14.480 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.918 -13.594 3.382 1.00 0.00 H new ATOM 37 N SER A 5 4.860 -15.491 1.332 1.00 0.00 N ATOM 38 CA SER A 5 3.731 -16.068 0.611 1.00 0.00 C ATOM 39 C SER A 5 2.517 -16.205 1.523 1.00 0.00 C ATOM 40 O SER A 5 2.232 -17.286 2.038 1.00 0.00 O ATOM 41 CB SER A 5 4.110 -17.435 0.038 1.00 0.00 C ATOM 42 OG SER A 5 3.389 -17.707 -1.152 1.00 0.00 O ATOM 0 H SER A 5 5.565 -16.168 1.624 1.00 0.00 H new ATOM 0 HA SER A 5 3.474 -15.397 -0.209 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.180 -17.463 -0.167 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.906 -18.211 0.776 1.00 0.00 H new ATOM 0 HG SER A 5 3.650 -18.585 -1.499 1.00 0.00 H new ATOM 48 N SER A 6 1.804 -15.100 1.719 1.00 0.00 N ATOM 49 CA SER A 6 0.622 -15.094 2.573 1.00 0.00 C ATOM 50 C SER A 6 -0.084 -13.743 2.515 1.00 0.00 C ATOM 51 O SER A 6 0.425 -12.789 1.928 1.00 0.00 O ATOM 52 CB SER A 6 1.008 -15.419 4.017 1.00 0.00 C ATOM 53 OG SER A 6 1.744 -14.357 4.599 1.00 0.00 O ATOM 0 H SER A 6 2.024 -14.198 1.298 1.00 0.00 H new ATOM 0 HA SER A 6 -0.064 -15.858 2.207 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.109 -15.607 4.604 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.601 -16.333 4.041 1.00 0.00 H new ATOM 0 HG SER A 6 1.977 -14.588 5.522 1.00 0.00 H new ATOM 59 N GLY A 7 -1.261 -13.670 3.129 1.00 0.00 N ATOM 60 CA GLY A 7 -2.019 -12.432 3.135 1.00 0.00 C ATOM 61 C GLY A 7 -3.497 -12.658 3.384 1.00 0.00 C ATOM 62 O GLY A 7 -4.225 -13.095 2.492 1.00 0.00 O ATOM 0 H GLY A 7 -1.703 -14.446 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.621 -11.770 3.904 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.888 -11.925 2.179 1.00 0.00 H new ATOM 66 N THR A 8 -3.943 -12.361 4.601 1.00 0.00 N ATOM 67 CA THR A 8 -5.343 -12.538 4.965 1.00 0.00 C ATOM 68 C THR A 8 -6.232 -11.541 4.230 1.00 0.00 C ATOM 69 O THR A 8 -6.564 -10.481 4.760 1.00 0.00 O ATOM 70 CB THR A 8 -5.553 -12.374 6.482 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.166 -11.058 6.892 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.748 -13.408 7.255 1.00 0.00 C ATOM 0 H THR A 8 -3.355 -11.997 5.351 1.00 0.00 H new ATOM 0 HA THR A 8 -5.620 -13.551 4.674 1.00 0.00 H new ATOM 0 HB THR A 8 -6.611 -12.524 6.697 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.635 -10.394 6.345 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.912 -13.272 8.324 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.066 -14.409 6.963 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.688 -13.285 7.032 1.00 0.00 H new ATOM 80 N GLY A 9 -6.616 -11.889 3.006 1.00 0.00 N ATOM 81 CA GLY A 9 -7.465 -11.013 2.218 1.00 0.00 C ATOM 82 C GLY A 9 -6.691 -9.878 1.578 1.00 0.00 C ATOM 83 O GLY A 9 -6.463 -8.844 2.204 1.00 0.00 O ATOM 0 H GLY A 9 -6.355 -12.761 2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.960 -11.595 1.441 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.248 -10.601 2.855 1.00 0.00 H new ATOM 87 N GLU A 10 -6.284 -10.073 0.327 1.00 0.00 N ATOM 88 CA GLU A 10 -5.529 -9.057 -0.397 1.00 0.00 C ATOM 89 C GLU A 10 -6.225 -7.701 -0.318 1.00 0.00 C ATOM 90 O GLU A 10 -7.376 -7.606 0.109 1.00 0.00 O ATOM 91 CB GLU A 10 -5.352 -9.467 -1.860 1.00 0.00 C ATOM 92 CG GLU A 10 -6.664 -9.701 -2.590 1.00 0.00 C ATOM 93 CD GLU A 10 -6.464 -10.249 -3.989 1.00 0.00 C ATOM 94 OE1 GLU A 10 -6.149 -9.453 -4.898 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.622 -11.474 -4.175 1.00 0.00 O ATOM 0 H GLU A 10 -6.464 -10.924 -0.205 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.548 -8.970 0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.790 -8.692 -2.380 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.754 -10.378 -1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.276 -10.397 -2.016 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.216 -8.763 -2.647 1.00 0.00 H new ATOM 102 N LYS A 11 -5.520 -6.655 -0.732 1.00 0.00 N ATOM 103 CA LYS A 11 -6.068 -5.304 -0.710 1.00 0.00 C ATOM 104 C LYS A 11 -6.521 -4.878 -2.102 1.00 0.00 C ATOM 105 O LYS A 11 -5.904 -5.217 -3.113 1.00 0.00 O ATOM 106 CB LYS A 11 -5.027 -4.317 -0.176 1.00 0.00 C ATOM 107 CG LYS A 11 -4.454 -4.710 1.175 1.00 0.00 C ATOM 108 CD LYS A 11 -5.264 -4.121 2.317 1.00 0.00 C ATOM 109 CE LYS A 11 -6.374 -5.064 2.757 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.920 -5.990 3.831 1.00 0.00 N ATOM 0 H LYS A 11 -4.566 -6.717 -1.088 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.934 -5.301 -0.049 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.213 -4.235 -0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.482 -3.330 -0.095 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.437 -5.796 1.262 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.421 -4.369 1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.607 -3.912 3.161 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.695 -3.170 2.006 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.224 -4.483 3.114 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.720 -5.643 1.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.062 -6.974 3.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.911 -5.830 4.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.470 -5.814 4.696 1.00 0.00 H new ATOM 124 N PRO A 12 -7.623 -4.115 -2.160 1.00 0.00 N ATOM 125 CA PRO A 12 -8.181 -3.625 -3.423 1.00 0.00 C ATOM 126 C PRO A 12 -7.297 -2.567 -4.076 1.00 0.00 C ATOM 127 O PRO A 12 -7.319 -2.392 -5.294 1.00 0.00 O ATOM 128 CB PRO A 12 -9.522 -3.017 -3.006 1.00 0.00 C ATOM 129 CG PRO A 12 -9.341 -2.646 -1.575 1.00 0.00 C ATOM 130 CD PRO A 12 -8.409 -3.673 -0.996 1.00 0.00 C ATOM 0 HA PRO A 12 -8.269 -4.419 -4.165 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.767 -2.145 -3.613 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.336 -3.731 -3.130 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.924 -1.643 -1.482 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.295 -2.644 -1.049 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.773 -3.247 -0.220 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.955 -4.500 -0.542 1.00 0.00 H new ATOM 138 N TYR A 13 -6.520 -1.866 -3.258 1.00 0.00 N ATOM 139 CA TYR A 13 -5.629 -0.825 -3.756 1.00 0.00 C ATOM 140 C TYR A 13 -4.252 -0.930 -3.109 1.00 0.00 C ATOM 141 O TYR A 13 -4.100 -0.719 -1.905 1.00 0.00 O ATOM 142 CB TYR A 13 -6.227 0.558 -3.488 1.00 0.00 C ATOM 143 CG TYR A 13 -7.604 0.748 -4.082 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.769 0.987 -5.441 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.740 0.687 -3.285 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.025 1.162 -5.988 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.001 0.859 -3.824 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.138 1.097 -5.176 1.00 0.00 C ATOM 149 OH TYR A 13 -11.391 1.269 -5.717 1.00 0.00 O ATOM 0 H TYR A 13 -6.489 -2.000 -2.247 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.516 -0.963 -4.831 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.280 0.719 -2.411 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.558 1.318 -3.892 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.900 1.037 -6.080 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.636 0.502 -2.226 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.135 1.349 -7.046 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.874 0.807 -3.190 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.066 1.192 -5.010 1.00 0.00 H new ATOM 159 N LYS A 14 -3.249 -1.257 -3.916 1.00 0.00 N ATOM 160 CA LYS A 14 -1.882 -1.389 -3.426 1.00 0.00 C ATOM 161 C LYS A 14 -0.967 -0.360 -4.081 1.00 0.00 C ATOM 162 O LYS A 14 -1.237 0.112 -5.186 1.00 0.00 O ATOM 163 CB LYS A 14 -1.356 -2.801 -3.696 1.00 0.00 C ATOM 164 CG LYS A 14 0.092 -2.999 -3.281 1.00 0.00 C ATOM 165 CD LYS A 14 0.395 -4.461 -2.998 1.00 0.00 C ATOM 166 CE LYS A 14 0.619 -5.243 -4.284 1.00 0.00 C ATOM 167 NZ LYS A 14 0.787 -6.699 -4.026 1.00 0.00 N ATOM 0 H LYS A 14 -3.357 -1.436 -4.914 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.889 -1.210 -2.351 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.979 -3.520 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.454 -3.019 -4.759 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.751 -2.636 -4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.301 -2.404 -2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.281 -4.535 -2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.431 -4.904 -2.441 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.226 -5.088 -4.955 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.504 -4.860 -4.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.937 -7.196 -4.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.609 -6.849 -3.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.067 -7.071 -3.564 1.00 0.00 H new ATOM 181 N CYS A 15 0.117 -0.016 -3.393 1.00 0.00 N ATOM 182 CA CYS A 15 1.073 0.957 -3.908 1.00 0.00 C ATOM 183 C CYS A 15 1.981 0.323 -4.958 1.00 0.00 C ATOM 184 O CYS A 15 2.103 -0.899 -5.031 1.00 0.00 O ATOM 185 CB CYS A 15 1.916 1.528 -2.767 1.00 0.00 C ATOM 186 SG CYS A 15 3.226 2.671 -3.310 1.00 0.00 S ATOM 0 H CYS A 15 0.355 -0.397 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 15 0.513 1.766 -4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.260 2.049 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.372 0.704 -2.219 1.00 0.00 H new ATOM 191 N GLU A 16 2.616 1.164 -5.768 1.00 0.00 N ATOM 192 CA GLU A 16 3.513 0.686 -6.814 1.00 0.00 C ATOM 193 C GLU A 16 4.972 0.883 -6.412 1.00 0.00 C ATOM 194 O GLU A 16 5.833 0.071 -6.749 1.00 0.00 O ATOM 195 CB GLU A 16 3.232 1.416 -8.130 1.00 0.00 C ATOM 196 CG GLU A 16 3.762 0.688 -9.354 1.00 0.00 C ATOM 197 CD GLU A 16 2.749 -0.275 -9.944 1.00 0.00 C ATOM 198 OE1 GLU A 16 1.947 -0.840 -9.172 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.760 -0.462 -11.179 1.00 0.00 O ATOM 0 H GLU A 16 2.526 2.179 -5.720 1.00 0.00 H new ATOM 0 HA GLU A 16 3.333 -0.380 -6.952 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.156 1.554 -8.237 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.678 2.410 -8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.047 1.418 -10.111 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.664 0.140 -9.084 1.00 0.00 H new ATOM 206 N GLU A 17 5.240 1.966 -5.690 1.00 0.00 N ATOM 207 CA GLU A 17 6.594 2.270 -5.243 1.00 0.00 C ATOM 208 C GLU A 17 7.098 1.205 -4.273 1.00 0.00 C ATOM 209 O GLU A 17 8.193 0.665 -4.439 1.00 0.00 O ATOM 210 CB GLU A 17 6.638 3.646 -4.576 1.00 0.00 C ATOM 211 CG GLU A 17 6.613 4.801 -5.561 1.00 0.00 C ATOM 212 CD GLU A 17 7.191 6.077 -4.980 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.299 6.018 -4.406 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.536 7.133 -5.097 1.00 0.00 O ATOM 0 H GLU A 17 4.538 2.647 -5.402 1.00 0.00 H new ATOM 0 HA GLU A 17 7.245 2.278 -6.117 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.789 3.739 -3.898 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.540 3.717 -3.969 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.176 4.525 -6.453 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.585 4.983 -5.876 1.00 0.00 H new ATOM 221 N CYS A 18 6.293 0.908 -3.259 1.00 0.00 N ATOM 222 CA CYS A 18 6.656 -0.091 -2.261 1.00 0.00 C ATOM 223 C CYS A 18 5.628 -1.218 -2.220 1.00 0.00 C ATOM 224 O CYS A 18 5.969 -2.375 -1.977 1.00 0.00 O ATOM 225 CB CYS A 18 6.772 0.557 -0.880 1.00 0.00 C ATOM 226 SG CYS A 18 5.209 1.246 -0.247 1.00 0.00 S ATOM 0 H CYS A 18 5.384 1.345 -3.106 1.00 0.00 H new ATOM 0 HA CYS A 18 7.621 -0.513 -2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.142 -0.185 -0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.515 1.353 -0.925 1.00 0.00 H new ATOM 231 N GLY A 19 4.367 -0.871 -2.461 1.00 0.00 N ATOM 232 CA GLY A 19 3.309 -1.864 -2.448 1.00 0.00 C ATOM 233 C GLY A 19 3.000 -2.363 -1.051 1.00 0.00 C ATOM 234 O GLY A 19 3.164 -3.547 -0.755 1.00 0.00 O ATOM 0 H GLY A 19 4.060 0.080 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.407 -1.435 -2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.598 -2.707 -3.076 1.00 0.00 H new ATOM 238 N LYS A 20 2.551 -1.458 -0.187 1.00 0.00 N ATOM 239 CA LYS A 20 2.218 -1.811 1.188 1.00 0.00 C ATOM 240 C LYS A 20 0.815 -2.405 1.272 1.00 0.00 C ATOM 241 O LYS A 20 0.582 -3.371 1.997 1.00 0.00 O ATOM 242 CB LYS A 20 2.317 -0.580 2.091 1.00 0.00 C ATOM 243 CG LYS A 20 2.282 -0.908 3.573 1.00 0.00 C ATOM 244 CD LYS A 20 2.823 0.238 4.411 1.00 0.00 C ATOM 245 CE LYS A 20 1.757 1.290 4.673 1.00 0.00 C ATOM 246 NZ LYS A 20 0.763 0.833 5.684 1.00 0.00 N ATOM 0 H LYS A 20 2.409 -0.474 -0.415 1.00 0.00 H new ATOM 0 HA LYS A 20 2.932 -2.561 1.528 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.242 -0.049 1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.496 0.098 1.858 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.258 -1.128 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.869 -1.807 3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.195 -0.148 5.360 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.669 0.696 3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.231 2.209 5.019 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.244 1.527 3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.167 1.635 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.165 0.089 5.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.262 0.455 6.515 1.00 0.00 H new ATOM 260 N GLY A 21 -0.116 -1.821 0.524 1.00 0.00 N ATOM 261 CA GLY A 21 -1.484 -2.306 0.529 1.00 0.00 C ATOM 262 C GLY A 21 -2.404 -1.440 1.364 1.00 0.00 C ATOM 263 O GLY A 21 -2.108 -1.143 2.522 1.00 0.00 O ATOM 0 H GLY A 21 0.053 -1.021 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.856 -2.344 -0.495 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.503 -3.326 0.913 1.00 0.00 H new ATOM 267 N PHE A 22 -3.524 -1.030 0.777 1.00 0.00 N ATOM 268 CA PHE A 22 -4.490 -0.190 1.474 1.00 0.00 C ATOM 269 C PHE A 22 -5.918 -0.611 1.141 1.00 0.00 C ATOM 270 O PHE A 22 -6.165 -1.252 0.119 1.00 0.00 O ATOM 271 CB PHE A 22 -4.280 1.280 1.104 1.00 0.00 C ATOM 272 CG PHE A 22 -2.854 1.733 1.234 1.00 0.00 C ATOM 273 CD1 PHE A 22 -1.953 1.534 0.200 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.414 2.357 2.390 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.640 1.950 0.316 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.102 2.776 2.512 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.214 2.571 1.474 1.00 0.00 C ATOM 0 H PHE A 22 -3.785 -1.266 -0.180 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.335 -0.314 2.546 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.611 1.439 0.078 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.910 1.900 1.742 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.281 1.048 -0.707 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.104 2.518 3.205 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.052 1.790 -0.498 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.772 3.263 3.418 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.812 2.896 1.568 1.00 0.00 H new ATOM 287 N ILE A 23 -6.854 -0.246 2.011 1.00 0.00 N ATOM 288 CA ILE A 23 -8.257 -0.585 1.809 1.00 0.00 C ATOM 289 C ILE A 23 -8.949 0.444 0.921 1.00 0.00 C ATOM 290 O ILE A 23 -9.624 0.090 -0.047 1.00 0.00 O ATOM 291 CB ILE A 23 -9.012 -0.681 3.148 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.362 -1.732 4.050 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.477 -1.013 2.908 1.00 0.00 C ATOM 294 CD1 ILE A 23 -8.829 -1.667 5.487 1.00 0.00 C ATOM 0 H ILE A 23 -6.666 0.284 2.862 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.279 -1.558 1.319 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.957 0.285 3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.576 -2.724 3.651 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.280 -1.604 4.022 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -10.997 -1.077 3.864 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.932 -0.232 2.299 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.553 -1.968 2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.327 -2.441 6.068 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.590 -0.688 5.903 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.907 -1.825 5.527 1.00 0.00 H new ATOM 306 N CYS A 24 -8.776 1.718 1.255 1.00 0.00 N ATOM 307 CA CYS A 24 -9.383 2.799 0.488 1.00 0.00 C ATOM 308 C CYS A 24 -8.363 3.443 -0.446 1.00 0.00 C ATOM 309 O CYS A 24 -7.180 3.102 -0.418 1.00 0.00 O ATOM 310 CB CYS A 24 -9.968 3.854 1.428 1.00 0.00 C ATOM 311 SG CYS A 24 -11.298 3.241 2.489 1.00 0.00 S ATOM 0 H CYS A 24 -8.220 2.027 2.052 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.186 2.376 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.169 4.249 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.346 4.686 0.833 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.726 4.205 3.249 1.00 0.00 H new ATOM 317 N ARG A 25 -8.829 4.373 -1.273 1.00 0.00 N ATOM 318 CA ARG A 25 -7.958 5.061 -2.217 1.00 0.00 C ATOM 319 C ARG A 25 -7.215 6.207 -1.536 1.00 0.00 C ATOM 320 O ARG A 25 -5.991 6.304 -1.622 1.00 0.00 O ATOM 321 CB ARG A 25 -8.771 5.598 -3.397 1.00 0.00 C ATOM 322 CG ARG A 25 -9.531 4.520 -4.152 1.00 0.00 C ATOM 323 CD ARG A 25 -10.112 5.055 -5.452 1.00 0.00 C ATOM 324 NE ARG A 25 -11.085 6.119 -5.220 1.00 0.00 N ATOM 325 CZ ARG A 25 -11.998 6.486 -6.112 1.00 0.00 C ATOM 326 NH1 ARG A 25 -12.063 5.879 -7.289 1.00 0.00 N ATOM 327 NH2 ARG A 25 -12.850 7.463 -5.827 1.00 0.00 N ATOM 0 H ARG A 25 -9.805 4.667 -1.308 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.225 4.343 -2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.479 6.342 -3.031 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.100 6.109 -4.087 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.864 3.685 -4.367 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.334 4.133 -3.525 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.306 5.432 -6.081 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.588 4.241 -5.998 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.062 6.607 -4.324 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.410 5.127 -7.512 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.766 6.164 -7.971 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.804 7.932 -4.923 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.551 7.744 -6.512 1.00 0.00 H new ATOM 341 N ARG A 26 -7.963 7.071 -0.859 1.00 0.00 N ATOM 342 CA ARG A 26 -7.376 8.210 -0.164 1.00 0.00 C ATOM 343 C ARG A 26 -6.046 7.828 0.478 1.00 0.00 C ATOM 344 O ARG A 26 -5.041 8.519 0.306 1.00 0.00 O ATOM 345 CB ARG A 26 -8.338 8.735 0.904 1.00 0.00 C ATOM 346 CG ARG A 26 -9.311 9.781 0.385 1.00 0.00 C ATOM 347 CD ARG A 26 -8.657 11.150 0.286 1.00 0.00 C ATOM 348 NE ARG A 26 -8.675 11.859 1.562 1.00 0.00 N ATOM 349 CZ ARG A 26 -9.789 12.248 2.172 1.00 0.00 C ATOM 350 NH1 ARG A 26 -10.970 11.997 1.624 1.00 0.00 N ATOM 351 NH2 ARG A 26 -9.724 12.889 3.332 1.00 0.00 N ATOM 0 H ARG A 26 -8.977 7.004 -0.777 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.194 8.996 -0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.902 7.898 1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.760 9.163 1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.680 9.481 -0.596 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.175 9.836 1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.627 11.036 -0.051 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.174 11.745 -0.467 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.783 12.067 2.010 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.024 11.504 0.732 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.824 12.296 2.094 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.817 13.084 3.757 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.581 13.187 3.799 1.00 0.00 H new ATOM 365 N ASP A 27 -6.047 6.726 1.219 1.00 0.00 N ATOM 366 CA ASP A 27 -4.841 6.251 1.887 1.00 0.00 C ATOM 367 C ASP A 27 -3.719 6.015 0.880 1.00 0.00 C ATOM 368 O ASP A 27 -2.561 6.345 1.136 1.00 0.00 O ATOM 369 CB ASP A 27 -5.131 4.962 2.656 1.00 0.00 C ATOM 370 CG ASP A 27 -5.747 5.226 4.016 1.00 0.00 C ATOM 371 OD1 ASP A 27 -5.600 6.357 4.525 1.00 0.00 O ATOM 372 OD2 ASP A 27 -6.378 4.302 4.571 1.00 0.00 O ATOM 0 H ASP A 27 -6.870 6.144 1.373 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.519 7.019 2.590 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.805 4.337 2.070 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.205 4.401 2.782 1.00 0.00 H new ATOM 377 N LEU A 28 -4.071 5.441 -0.266 1.00 0.00 N ATOM 378 CA LEU A 28 -3.094 5.160 -1.312 1.00 0.00 C ATOM 379 C LEU A 28 -2.490 6.451 -1.855 1.00 0.00 C ATOM 380 O LEU A 28 -1.273 6.638 -1.826 1.00 0.00 O ATOM 381 CB LEU A 28 -3.748 4.372 -2.449 1.00 0.00 C ATOM 382 CG LEU A 28 -2.947 4.280 -3.748 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.594 3.633 -3.497 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.725 3.502 -4.800 1.00 0.00 C ATOM 0 H LEU A 28 -5.025 5.161 -0.494 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.294 4.562 -0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.947 3.360 -2.096 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.713 4.827 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.780 5.290 -4.121 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.039 3.576 -4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.033 4.230 -2.778 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.739 2.628 -3.100 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.140 3.446 -5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.923 2.494 -4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.669 4.007 -5.002 1.00 0.00 H new ATOM 396 N TYR A 29 -3.347 7.338 -2.346 1.00 0.00 N ATOM 397 CA TYR A 29 -2.898 8.612 -2.895 1.00 0.00 C ATOM 398 C TYR A 29 -2.100 9.401 -1.861 1.00 0.00 C ATOM 399 O TYR A 29 -1.015 9.905 -2.148 1.00 0.00 O ATOM 400 CB TYR A 29 -4.095 9.437 -3.370 1.00 0.00 C ATOM 401 CG TYR A 29 -4.642 8.997 -4.709 1.00 0.00 C ATOM 402 CD1 TYR A 29 -5.484 7.897 -4.810 1.00 0.00 C ATOM 403 CD2 TYR A 29 -4.314 9.680 -5.874 1.00 0.00 C ATOM 404 CE1 TYR A 29 -5.985 7.490 -6.031 1.00 0.00 C ATOM 405 CE2 TYR A 29 -4.812 9.282 -7.099 1.00 0.00 C ATOM 406 CZ TYR A 29 -5.647 8.186 -7.173 1.00 0.00 C ATOM 407 OH TYR A 29 -6.143 7.785 -8.392 1.00 0.00 O ATOM 0 H TYR A 29 -4.357 7.199 -2.375 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.249 8.403 -3.745 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.888 9.373 -2.625 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.801 10.485 -3.434 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.752 7.350 -3.918 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.658 10.537 -5.820 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.638 6.632 -6.091 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.549 9.826 -7.994 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.809 8.383 -9.093 1.00 0.00 H new ATOM 417 N THR A 30 -2.647 9.502 -0.653 1.00 0.00 N ATOM 418 CA THR A 30 -1.989 10.228 0.425 1.00 0.00 C ATOM 419 C THR A 30 -0.639 9.606 0.764 1.00 0.00 C ATOM 420 O THR A 30 0.343 10.314 0.991 1.00 0.00 O ATOM 421 CB THR A 30 -2.860 10.259 1.696 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.112 10.896 1.416 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.150 10.996 2.821 1.00 0.00 C ATOM 0 H THR A 30 -3.544 9.090 -0.398 1.00 0.00 H new ATOM 0 HA THR A 30 -1.838 11.248 0.072 1.00 0.00 H new ATOM 0 HB THR A 30 -3.039 9.231 2.013 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.719 10.253 0.995 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.784 11.005 3.707 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.212 10.491 3.051 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.944 12.021 2.512 1.00 0.00 H new ATOM 431 N HIS A 31 -0.596 8.278 0.794 1.00 0.00 N ATOM 432 CA HIS A 31 0.636 7.561 1.104 1.00 0.00 C ATOM 433 C HIS A 31 1.786 8.055 0.232 1.00 0.00 C ATOM 434 O HIS A 31 2.899 8.265 0.715 1.00 0.00 O ATOM 435 CB HIS A 31 0.439 6.057 0.904 1.00 0.00 C ATOM 436 CG HIS A 31 1.722 5.302 0.740 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.698 5.255 1.713 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.186 4.559 -0.293 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.707 4.517 1.285 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.421 4.083 0.071 1.00 0.00 N ATOM 0 H HIS A 31 -1.399 7.677 0.608 1.00 0.00 H new ATOM 0 HA HIS A 31 0.886 7.752 2.148 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.104 5.653 1.758 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.184 5.894 0.024 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.649 5.717 2.621 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.679 4.375 -1.229 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.612 4.305 1.835 1.00 0.00 H new ATOM 448 N HIS A 32 1.511 8.238 -1.056 1.00 0.00 N ATOM 449 CA HIS A 32 2.523 8.707 -1.995 1.00 0.00 C ATOM 450 C HIS A 32 3.374 9.809 -1.371 1.00 0.00 C ATOM 451 O HIS A 32 4.522 10.017 -1.763 1.00 0.00 O ATOM 452 CB HIS A 32 1.862 9.221 -3.275 1.00 0.00 C ATOM 453 CG HIS A 32 2.826 9.437 -4.401 1.00 0.00 C ATOM 454 ND1 HIS A 32 3.732 10.476 -4.428 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.022 8.739 -5.544 1.00 0.00 C ATOM 456 CE1 HIS A 32 4.443 10.409 -5.539 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.032 9.363 -6.234 1.00 0.00 N ATOM 0 H HIS A 32 0.596 8.068 -1.473 1.00 0.00 H new ATOM 0 HA HIS A 32 3.172 7.866 -2.242 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.100 8.509 -3.592 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.352 10.160 -3.059 1.00 0.00 H new ATOM 0 HD1 HIS A 32 3.837 11.186 -3.703 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.484 7.856 -5.855 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.227 11.093 -5.830 1.00 0.00 H new ATOM 465 N MET A 33 2.804 10.511 -0.397 1.00 0.00 N ATOM 466 CA MET A 33 3.511 11.591 0.281 1.00 0.00 C ATOM 467 C MET A 33 4.821 11.090 0.881 1.00 0.00 C ATOM 468 O MET A 33 5.890 11.633 0.604 1.00 0.00 O ATOM 469 CB MET A 33 2.632 12.196 1.378 1.00 0.00 C ATOM 470 CG MET A 33 1.626 13.210 0.860 1.00 0.00 C ATOM 471 SD MET A 33 1.140 14.410 2.114 1.00 0.00 S ATOM 472 CE MET A 33 0.605 13.323 3.434 1.00 0.00 C ATOM 0 H MET A 33 1.855 10.351 -0.060 1.00 0.00 H new ATOM 0 HA MET A 33 3.740 12.361 -0.456 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.098 11.394 1.888 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.270 12.676 2.120 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.053 13.736 0.006 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.740 12.686 0.501 1.00 0.00 H new ATOM 0 HE1 MET A 33 -0.257 13.760 3.939 1.00 0.00 H new ATOM 0 HE2 MET A 33 0.329 12.354 3.018 1.00 0.00 H new ATOM 0 HE3 MET A 33 1.417 13.192 4.149 1.00 0.00 H new ATOM 482 N VAL A 34 4.730 10.051 1.705 1.00 0.00 N ATOM 483 CA VAL A 34 5.908 9.476 2.344 1.00 0.00 C ATOM 484 C VAL A 34 6.939 9.044 1.308 1.00 0.00 C ATOM 485 O VAL A 34 8.095 8.779 1.640 1.00 0.00 O ATOM 486 CB VAL A 34 5.536 8.264 3.219 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.706 8.704 4.416 1.00 0.00 C ATOM 488 CG2 VAL A 34 4.793 7.222 2.398 1.00 0.00 C ATOM 0 H VAL A 34 3.853 9.590 1.946 1.00 0.00 H new ATOM 0 HA VAL A 34 6.337 10.253 2.976 1.00 0.00 H new ATOM 0 HB VAL A 34 6.455 7.811 3.591 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.453 7.834 5.022 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.279 9.411 5.016 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.791 9.183 4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.538 6.373 3.032 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.880 7.660 1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.427 6.885 1.578 1.00 0.00 H new ATOM 498 N HIS A 35 6.513 8.975 0.051 1.00 0.00 N ATOM 499 CA HIS A 35 7.401 8.575 -1.036 1.00 0.00 C ATOM 500 C HIS A 35 8.054 9.795 -1.680 1.00 0.00 C ATOM 501 O HIS A 35 9.187 9.727 -2.158 1.00 0.00 O ATOM 502 CB HIS A 35 6.627 7.781 -2.088 1.00 0.00 C ATOM 503 CG HIS A 35 6.607 6.306 -1.830 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.740 5.578 -1.532 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.583 5.421 -1.825 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.414 4.311 -1.356 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.110 4.189 -1.528 1.00 0.00 N ATOM 0 H HIS A 35 5.560 9.190 -0.240 1.00 0.00 H new ATOM 0 HA HIS A 35 8.185 7.943 -0.619 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.602 8.149 -2.127 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.069 7.964 -3.067 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.683 5.959 -1.459 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.544 5.643 -2.019 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.097 3.511 -1.113 1.00 0.00 H new ATOM 515 N THR A 36 7.331 10.911 -1.691 1.00 0.00 N ATOM 516 CA THR A 36 7.838 12.144 -2.279 1.00 0.00 C ATOM 517 C THR A 36 8.269 13.130 -1.199 1.00 0.00 C ATOM 518 O THR A 36 8.319 14.337 -1.431 1.00 0.00 O ATOM 519 CB THR A 36 6.782 12.814 -3.178 1.00 0.00 C ATOM 520 OG1 THR A 36 7.329 13.992 -3.781 1.00 0.00 O ATOM 521 CG2 THR A 36 5.541 13.178 -2.377 1.00 0.00 C ATOM 0 H THR A 36 6.392 10.986 -1.299 1.00 0.00 H new ATOM 0 HA THR A 36 8.702 11.873 -2.886 1.00 0.00 H new ATOM 0 HB THR A 36 6.498 12.106 -3.956 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.776 14.533 -3.096 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.810 13.650 -3.033 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.110 12.276 -1.943 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.813 13.870 -1.580 1.00 0.00 H new ATOM 529 N GLY A 37 8.581 12.608 -0.017 1.00 0.00 N ATOM 530 CA GLY A 37 9.004 13.457 1.081 1.00 0.00 C ATOM 531 C GLY A 37 10.382 13.092 1.598 1.00 0.00 C ATOM 532 O GLY A 37 11.355 13.800 1.341 1.00 0.00 O ATOM 0 H GLY A 37 8.548 11.612 0.200 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.006 14.496 0.753 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.282 13.381 1.894 1.00 0.00 H new ATOM 536 N GLU A 38 10.464 11.986 2.331 1.00 0.00 N ATOM 537 CA GLU A 38 11.733 11.531 2.887 1.00 0.00 C ATOM 538 C GLU A 38 12.532 10.747 1.850 1.00 0.00 C ATOM 539 O GLU A 38 12.000 9.863 1.178 1.00 0.00 O ATOM 540 CB GLU A 38 11.492 10.663 4.123 1.00 0.00 C ATOM 541 CG GLU A 38 12.616 10.730 5.143 1.00 0.00 C ATOM 542 CD GLU A 38 13.720 9.731 4.861 1.00 0.00 C ATOM 543 OE1 GLU A 38 14.659 10.079 4.115 1.00 0.00 O ATOM 544 OE2 GLU A 38 13.646 8.600 5.386 1.00 0.00 O ATOM 0 H GLU A 38 9.667 11.389 2.553 1.00 0.00 H new ATOM 0 HA GLU A 38 12.309 12.410 3.176 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.562 10.974 4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.359 9.628 3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.035 11.736 5.151 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.210 10.546 6.138 1.00 0.00 H new ATOM 551 N LYS A 39 13.813 11.078 1.724 1.00 0.00 N ATOM 552 CA LYS A 39 14.687 10.406 0.770 1.00 0.00 C ATOM 553 C LYS A 39 14.704 8.901 1.014 1.00 0.00 C ATOM 554 O LYS A 39 14.806 8.433 2.148 1.00 0.00 O ATOM 555 CB LYS A 39 16.108 10.965 0.868 1.00 0.00 C ATOM 556 CG LYS A 39 16.958 10.685 -0.359 1.00 0.00 C ATOM 557 CD LYS A 39 16.487 11.489 -1.559 1.00 0.00 C ATOM 558 CE LYS A 39 17.188 12.836 -1.637 1.00 0.00 C ATOM 559 NZ LYS A 39 16.329 13.873 -2.273 1.00 0.00 N ATOM 0 H LYS A 39 14.269 11.808 2.271 1.00 0.00 H new ATOM 0 HA LYS A 39 14.299 10.589 -0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.056 12.042 1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.597 10.539 1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.999 10.926 -0.144 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.919 9.621 -0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.676 10.926 -2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.410 11.641 -1.496 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.465 13.160 -0.634 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.112 12.732 -2.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.843 14.776 -2.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.085 13.577 -3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.458 13.991 -1.717 1.00 0.00 H new ATOM 573 N PRO A 40 14.602 8.123 -0.074 1.00 0.00 N ATOM 574 CA PRO A 40 14.605 6.658 -0.003 1.00 0.00 C ATOM 575 C PRO A 40 15.969 6.100 0.390 1.00 0.00 C ATOM 576 O PRO A 40 16.882 6.032 -0.433 1.00 0.00 O ATOM 577 CB PRO A 40 14.243 6.234 -1.428 1.00 0.00 C ATOM 578 CG PRO A 40 14.676 7.373 -2.285 1.00 0.00 C ATOM 579 CD PRO A 40 14.477 8.612 -1.457 1.00 0.00 C ATOM 0 HA PRO A 40 13.917 6.284 0.755 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.753 5.312 -1.708 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.173 6.049 -1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.720 7.264 -2.581 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.088 7.417 -3.202 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.226 9.371 -1.684 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.501 9.063 -1.637 1.00 0.00 H new ATOM 587 N SER A 41 16.100 5.702 1.651 1.00 0.00 N ATOM 588 CA SER A 41 17.354 5.152 2.153 1.00 0.00 C ATOM 589 C SER A 41 17.333 3.627 2.113 1.00 0.00 C ATOM 590 O SER A 41 17.766 2.964 3.055 1.00 0.00 O ATOM 591 CB SER A 41 17.610 5.633 3.582 1.00 0.00 C ATOM 592 OG SER A 41 16.635 5.121 4.475 1.00 0.00 O ATOM 0 H SER A 41 15.353 5.750 2.344 1.00 0.00 H new ATOM 0 HA SER A 41 18.160 5.504 1.509 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.603 5.318 3.903 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.597 6.723 3.610 1.00 0.00 H new ATOM 0 HG SER A 41 16.822 5.442 5.382 1.00 0.00 H new ATOM 598 N GLY A 42 16.825 3.077 1.015 1.00 0.00 N ATOM 599 CA GLY A 42 16.756 1.634 0.871 1.00 0.00 C ATOM 600 C GLY A 42 17.140 1.171 -0.520 1.00 0.00 C ATOM 601 O GLY A 42 18.315 0.968 -0.828 1.00 0.00 O ATOM 0 H GLY A 42 16.460 3.605 0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.417 1.167 1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.744 1.298 1.096 1.00 0.00 H new ATOM 605 N PRO A 43 16.133 0.994 -1.388 1.00 0.00 N ATOM 606 CA PRO A 43 16.347 0.548 -2.768 1.00 0.00 C ATOM 607 C PRO A 43 17.026 1.612 -3.623 1.00 0.00 C ATOM 608 O PRO A 43 17.059 2.787 -3.257 1.00 0.00 O ATOM 609 CB PRO A 43 14.929 0.278 -3.277 1.00 0.00 C ATOM 610 CG PRO A 43 14.055 1.148 -2.442 1.00 0.00 C ATOM 611 CD PRO A 43 14.709 1.216 -1.089 1.00 0.00 C ATOM 0 HA PRO A 43 17.005 -0.319 -2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.835 0.522 -4.335 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.662 -0.773 -3.167 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.961 2.142 -2.880 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.049 0.735 -2.369 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.544 2.182 -0.611 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.317 0.455 -0.414 1.00 0.00 H new ATOM 619 N SER A 44 17.568 1.193 -4.762 1.00 0.00 N ATOM 620 CA SER A 44 18.250 2.111 -5.667 1.00 0.00 C ATOM 621 C SER A 44 17.294 2.629 -6.737 1.00 0.00 C ATOM 622 O SER A 44 16.222 2.064 -6.954 1.00 0.00 O ATOM 623 CB SER A 44 19.443 1.417 -6.326 1.00 0.00 C ATOM 624 OG SER A 44 20.407 1.033 -5.361 1.00 0.00 O ATOM 0 H SER A 44 17.548 0.224 -5.080 1.00 0.00 H new ATOM 0 HA SER A 44 18.608 2.959 -5.083 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.100 0.538 -6.872 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.900 2.086 -7.055 1.00 0.00 H new ATOM 0 HG SER A 44 21.159 0.590 -5.808 1.00 0.00 H new ATOM 630 N SER A 45 17.690 3.709 -7.403 1.00 0.00 N ATOM 631 CA SER A 45 16.868 4.307 -8.449 1.00 0.00 C ATOM 632 C SER A 45 17.660 5.348 -9.234 1.00 0.00 C ATOM 633 O SER A 45 18.764 5.727 -8.845 1.00 0.00 O ATOM 634 CB SER A 45 15.621 4.951 -7.840 1.00 0.00 C ATOM 635 OG SER A 45 15.971 5.980 -6.930 1.00 0.00 O ATOM 0 H SER A 45 18.575 4.188 -7.237 1.00 0.00 H new ATOM 0 HA SER A 45 16.563 3.516 -9.134 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.995 5.360 -8.633 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.030 4.193 -7.326 1.00 0.00 H new ATOM 0 HG SER A 45 15.157 6.377 -6.556 1.00 0.00 H new ATOM 641 N GLY A 46 17.087 5.807 -10.342 1.00 0.00 N ATOM 642 CA GLY A 46 17.752 6.799 -11.166 1.00 0.00 C ATOM 643 C GLY A 46 17.896 8.134 -10.462 1.00 0.00 C ATOM 644 O GLY A 46 18.566 8.200 -9.433 1.00 0.00 O ATOM 0 H GLY A 46 16.173 5.509 -10.684 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.739 6.431 -11.447 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.189 6.937 -12.089 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 201 4.462 3.091 -1.462 1.00 0.00 ZN