USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 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 Single : A 5 SER OG : rot 180:sc= 0.00983 USER MOD Single : A 7 SER OG : rot -64:sc= 0.97 USER MOD Single : A 12 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -158:sc= 1.11 (180deg=0.574) USER MOD Single : A 21 LYS NZ :NH3+ -163:sc= -0.231 (180deg=-0.629) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 159:sc= -0.0443 (180deg=-0.586) USER MOD Single : A 32 ASN : amide:sc= -0.0459 K(o=-0.046,f=-1.3) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 -9.994 7.888 -2.171 1.00 0.00 N ATOM 23 CA PHE A 2 -8.837 8.010 -1.233 1.00 0.00 C ATOM 24 C PHE A 2 -7.734 7.018 -1.614 1.00 0.00 C ATOM 25 O PHE A 2 -8.004 5.901 -2.015 1.00 0.00 O ATOM 26 CB PHE A 2 -9.399 7.670 0.150 1.00 0.00 C ATOM 27 CG PHE A 2 -8.651 8.450 1.206 1.00 0.00 C ATOM 28 CD1 PHE A 2 -7.462 7.942 1.745 1.00 0.00 C ATOM 29 CD2 PHE A 2 -9.146 9.683 1.644 1.00 0.00 C ATOM 30 CE1 PHE A 2 -6.769 8.668 2.721 1.00 0.00 C ATOM 31 CE2 PHE A 2 -8.454 10.409 2.620 1.00 0.00 C ATOM 32 CZ PHE A 2 -7.266 9.901 3.159 1.00 0.00 C ATOM 0 HA PHE A 2 -8.396 9.006 -1.261 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.462 7.909 0.191 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.306 6.601 0.339 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -7.080 6.990 1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -10.063 10.075 1.229 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -5.852 8.277 3.136 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -8.836 11.361 2.957 1.00 0.00 H new ATOM 0 HZ PHE A 2 -6.733 10.461 3.913 1.00 0.00 H new ATOM 42 N GLU A 3 -6.493 7.415 -1.478 1.00 0.00 N ATOM 43 CA GLU A 3 -5.364 6.494 -1.817 1.00 0.00 C ATOM 44 C GLU A 3 -5.223 5.428 -0.721 1.00 0.00 C ATOM 45 O GLU A 3 -5.680 5.611 0.391 1.00 0.00 O ATOM 46 CB GLU A 3 -4.121 7.389 -1.867 1.00 0.00 C ATOM 47 CG GLU A 3 -3.079 6.784 -2.814 1.00 0.00 C ATOM 48 CD GLU A 3 -3.540 6.938 -4.269 1.00 0.00 C ATOM 49 OE1 GLU A 3 -3.875 8.047 -4.655 1.00 0.00 O ATOM 50 OE2 GLU A 3 -3.545 5.943 -4.975 1.00 0.00 O ATOM 0 H GLU A 3 -6.213 8.338 -1.147 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.518 5.969 -2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.395 8.388 -2.205 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.699 7.495 -0.868 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.118 7.279 -2.674 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.932 5.730 -2.580 1.00 0.00 H new ATOM 57 N CYS A 4 -4.600 4.316 -1.023 1.00 0.00 N ATOM 58 CA CYS A 4 -4.445 3.247 0.012 1.00 0.00 C ATOM 59 C CYS A 4 -3.140 3.439 0.793 1.00 0.00 C ATOM 60 O CYS A 4 -2.075 3.041 0.359 1.00 0.00 O ATOM 61 CB CYS A 4 -4.434 1.925 -0.758 1.00 0.00 C ATOM 62 SG CYS A 4 -5.531 0.752 0.071 1.00 0.00 S ATOM 0 H CYS A 4 -4.195 4.103 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.252 3.273 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.761 2.085 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.421 1.525 -0.805 1.00 0.00 H new ATOM 67 N SER A 5 -3.223 4.043 1.950 1.00 0.00 N ATOM 68 CA SER A 5 -1.999 4.264 2.780 1.00 0.00 C ATOM 69 C SER A 5 -1.653 2.998 3.577 1.00 0.00 C ATOM 70 O SER A 5 -0.500 2.732 3.858 1.00 0.00 O ATOM 71 CB SER A 5 -2.362 5.415 3.721 1.00 0.00 C ATOM 72 OG SER A 5 -3.497 5.052 4.501 1.00 0.00 O ATOM 0 H SER A 5 -4.089 4.395 2.358 1.00 0.00 H new ATOM 0 HA SER A 5 -1.125 4.496 2.171 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.519 5.646 4.372 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.576 6.315 3.145 1.00 0.00 H new ATOM 0 HG SER A 5 -3.728 5.789 5.105 1.00 0.00 H new ATOM 78 N PHE A 6 -2.644 2.218 3.942 1.00 0.00 N ATOM 79 CA PHE A 6 -2.379 0.969 4.721 1.00 0.00 C ATOM 80 C PHE A 6 -1.760 -0.110 3.819 1.00 0.00 C ATOM 81 O PHE A 6 -0.814 -0.773 4.200 1.00 0.00 O ATOM 82 CB PHE A 6 -3.750 0.516 5.240 1.00 0.00 C ATOM 83 CG PHE A 6 -3.755 0.545 6.750 1.00 0.00 C ATOM 84 CD1 PHE A 6 -3.142 -0.487 7.471 1.00 0.00 C ATOM 85 CD2 PHE A 6 -4.372 1.602 7.431 1.00 0.00 C ATOM 86 CE1 PHE A 6 -3.145 -0.462 8.870 1.00 0.00 C ATOM 87 CE2 PHE A 6 -4.375 1.627 8.831 1.00 0.00 C ATOM 88 CZ PHE A 6 -3.761 0.595 9.550 1.00 0.00 C ATOM 0 H PHE A 6 -3.627 2.395 3.733 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.673 1.141 5.534 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.531 1.169 4.851 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.970 -0.491 4.885 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.667 -1.303 6.947 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.846 2.398 6.876 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.672 -1.258 9.425 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.851 2.442 9.356 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.763 0.614 10.630 1.00 0.00 H new ATOM 98 N SER A 7 -2.289 -0.295 2.632 1.00 0.00 N ATOM 99 CA SER A 7 -1.731 -1.338 1.713 1.00 0.00 C ATOM 100 C SER A 7 -1.145 -0.698 0.446 1.00 0.00 C ATOM 101 O SER A 7 -1.696 0.240 -0.100 1.00 0.00 O ATOM 102 CB SER A 7 -2.919 -2.238 1.364 1.00 0.00 C ATOM 103 OG SER A 7 -3.800 -1.547 0.487 1.00 0.00 O ATOM 0 H SER A 7 -3.081 0.230 2.261 1.00 0.00 H new ATOM 0 HA SER A 7 -0.918 -1.895 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.567 -3.156 0.893 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.447 -2.528 2.272 1.00 0.00 H new ATOM 0 HG SER A 7 -4.180 -0.771 0.949 1.00 0.00 H new ATOM 109 N CYS A 8 -0.032 -1.208 -0.025 1.00 0.00 N ATOM 110 CA CYS A 8 0.601 -0.645 -1.263 1.00 0.00 C ATOM 111 C CYS A 8 0.645 -1.694 -2.387 1.00 0.00 C ATOM 112 O CYS A 8 0.781 -1.354 -3.548 1.00 0.00 O ATOM 113 CB CYS A 8 2.024 -0.237 -0.849 1.00 0.00 C ATOM 114 SG CYS A 8 2.901 -1.652 -0.122 1.00 0.00 S ATOM 0 H CYS A 8 0.468 -1.992 0.395 1.00 0.00 H new ATOM 0 HA CYS A 8 0.033 0.200 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.571 0.131 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.980 0.581 -0.130 1.00 0.00 H new ATOM 119 N GLU A 9 0.533 -2.962 -2.060 1.00 0.00 N ATOM 120 CA GLU A 9 0.572 -4.018 -3.120 1.00 0.00 C ATOM 121 C GLU A 9 -0.771 -4.086 -3.858 1.00 0.00 C ATOM 122 O GLU A 9 -0.813 -4.171 -5.071 1.00 0.00 O ATOM 123 CB GLU A 9 0.845 -5.326 -2.371 1.00 0.00 C ATOM 124 CG GLU A 9 1.290 -6.407 -3.360 1.00 0.00 C ATOM 125 CD GLU A 9 2.705 -6.099 -3.863 1.00 0.00 C ATOM 126 OE1 GLU A 9 3.638 -6.270 -3.095 1.00 0.00 O ATOM 127 OE2 GLU A 9 2.830 -5.697 -5.008 1.00 0.00 O ATOM 0 H GLU A 9 0.417 -3.308 -1.108 1.00 0.00 H new ATOM 0 HA GLU A 9 1.333 -3.815 -3.873 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.617 -5.170 -1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.053 -5.649 -1.845 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.270 -7.384 -2.878 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.597 -6.452 -4.200 1.00 0.00 H new ATOM 134 N ILE A 10 -1.864 -4.049 -3.135 1.00 0.00 N ATOM 135 CA ILE A 10 -3.209 -4.108 -3.789 1.00 0.00 C ATOM 136 C ILE A 10 -3.997 -2.830 -3.472 1.00 0.00 C ATOM 137 O ILE A 10 -3.675 -2.109 -2.545 1.00 0.00 O ATOM 138 CB ILE A 10 -3.901 -5.333 -3.173 1.00 0.00 C ATOM 139 CG1 ILE A 10 -3.034 -6.581 -3.389 1.00 0.00 C ATOM 140 CG2 ILE A 10 -5.267 -5.544 -3.834 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.463 -7.044 -2.047 1.00 0.00 C ATOM 0 H ILE A 10 -1.883 -3.980 -2.117 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.141 -4.186 -4.874 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.037 -5.165 -2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.629 -7.377 -3.837 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.224 -6.358 -4.084 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.754 -6.414 -3.394 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.888 -4.662 -3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.133 -5.706 -4.903 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.847 -7.930 -2.200 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.854 -6.249 -1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.280 -7.283 -1.367 1.00 0.00 H new ATOM 153 N GLU A 11 -5.032 -2.550 -4.226 1.00 0.00 N ATOM 154 CA GLU A 11 -5.846 -1.323 -3.957 1.00 0.00 C ATOM 155 C GLU A 11 -6.977 -1.647 -2.965 1.00 0.00 C ATOM 156 O GLU A 11 -8.127 -1.312 -3.182 1.00 0.00 O ATOM 157 CB GLU A 11 -6.405 -0.890 -5.323 1.00 0.00 C ATOM 158 CG GLU A 11 -7.313 -1.982 -5.902 1.00 0.00 C ATOM 159 CD GLU A 11 -8.584 -1.343 -6.468 1.00 0.00 C ATOM 160 OE1 GLU A 11 -9.504 -1.115 -5.699 1.00 0.00 O ATOM 161 OE2 GLU A 11 -8.616 -1.090 -7.660 1.00 0.00 O ATOM 0 H GLU A 11 -5.348 -3.116 -5.014 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.255 -0.525 -3.506 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.966 0.038 -5.215 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.584 -0.689 -6.011 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.788 -2.528 -6.686 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.570 -2.704 -5.127 1.00 0.00 H new ATOM 168 N LYS A 12 -6.649 -2.294 -1.871 1.00 0.00 N ATOM 169 CA LYS A 12 -7.686 -2.645 -0.856 1.00 0.00 C ATOM 170 C LYS A 12 -7.191 -2.284 0.550 1.00 0.00 C ATOM 171 O LYS A 12 -6.218 -2.831 1.036 1.00 0.00 O ATOM 172 CB LYS A 12 -7.878 -4.156 -0.995 1.00 0.00 C ATOM 173 CG LYS A 12 -9.089 -4.599 -0.170 1.00 0.00 C ATOM 174 CD LYS A 12 -9.636 -5.916 -0.729 1.00 0.00 C ATOM 175 CE LYS A 12 -8.644 -7.049 -0.441 1.00 0.00 C ATOM 176 NZ LYS A 12 -9.019 -7.562 0.907 1.00 0.00 N ATOM 0 H LYS A 12 -5.702 -2.594 -1.639 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.619 -2.103 -1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.023 -4.419 -2.043 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.984 -4.679 -0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.804 -4.726 0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.862 -3.831 -0.198 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.602 -6.141 -0.277 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.800 -5.827 -1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.713 -7.834 -1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.616 -6.685 -0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.382 -8.341 1.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.937 -6.796 1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.999 -7.908 0.886 1.00 0.00 H new ATOM 190 N GLU A 13 -7.857 -1.365 1.202 1.00 0.00 N ATOM 191 CA GLU A 13 -7.437 -0.956 2.578 1.00 0.00 C ATOM 192 C GLU A 13 -7.986 -1.940 3.620 1.00 0.00 C ATOM 193 O GLU A 13 -7.333 -2.238 4.602 1.00 0.00 O ATOM 194 CB GLU A 13 -8.047 0.435 2.777 1.00 0.00 C ATOM 195 CG GLU A 13 -7.307 1.170 3.899 1.00 0.00 C ATOM 196 CD GLU A 13 -6.715 2.475 3.357 1.00 0.00 C ATOM 197 OE1 GLU A 13 -7.466 3.423 3.193 1.00 0.00 O ATOM 198 OE2 GLU A 13 -5.521 2.505 3.116 1.00 0.00 O ATOM 0 H GLU A 13 -8.677 -0.878 0.840 1.00 0.00 H new ATOM 0 HA GLU A 13 -6.353 -0.949 2.694 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.982 1.006 1.851 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.105 0.346 3.024 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.991 1.383 4.721 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.514 0.538 4.300 1.00 0.00 H new ATOM 205 N GLY A 14 -9.180 -2.442 3.412 1.00 0.00 N ATOM 206 CA GLY A 14 -9.780 -3.403 4.386 1.00 0.00 C ATOM 207 C GLY A 14 -11.236 -3.012 4.651 1.00 0.00 C ATOM 208 O GLY A 14 -12.140 -3.813 4.498 1.00 0.00 O ATOM 0 H GLY A 14 -9.766 -2.225 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.730 -4.418 3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.214 -3.395 5.318 1.00 0.00 H new ATOM 212 N ASP A 15 -11.468 -1.783 5.045 1.00 0.00 N ATOM 213 CA ASP A 15 -12.865 -1.325 5.322 1.00 0.00 C ATOM 214 C ASP A 15 -13.344 -0.343 4.240 1.00 0.00 C ATOM 215 O ASP A 15 -14.527 -0.236 3.980 1.00 0.00 O ATOM 216 CB ASP A 15 -12.793 -0.629 6.685 1.00 0.00 C ATOM 217 CG ASP A 15 -13.655 -1.390 7.696 1.00 0.00 C ATOM 218 OD1 ASP A 15 -13.143 -2.316 8.303 1.00 0.00 O ATOM 219 OD2 ASP A 15 -14.813 -1.034 7.845 1.00 0.00 O ATOM 0 H ASP A 15 -10.747 -1.075 5.187 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.571 -2.155 5.321 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.760 -0.589 7.030 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -13.140 0.401 6.598 1.00 0.00 H new ATOM 224 N LYS A 16 -12.440 0.378 3.615 1.00 0.00 N ATOM 225 CA LYS A 16 -12.854 1.356 2.558 1.00 0.00 C ATOM 226 C LYS A 16 -12.141 1.055 1.230 1.00 0.00 C ATOM 227 O LYS A 16 -11.016 0.590 1.223 1.00 0.00 O ATOM 228 CB LYS A 16 -12.425 2.724 3.095 1.00 0.00 C ATOM 229 CG LYS A 16 -13.216 3.051 4.366 1.00 0.00 C ATOM 230 CD LYS A 16 -13.045 4.533 4.708 1.00 0.00 C ATOM 231 CE LYS A 16 -14.393 5.247 4.584 1.00 0.00 C ATOM 232 NZ LYS A 16 -14.072 6.700 4.673 1.00 0.00 N ATOM 0 H LYS A 16 -11.436 0.331 3.791 1.00 0.00 H new ATOM 0 HA LYS A 16 -13.924 1.309 2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.357 2.722 3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -12.597 3.492 2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -14.271 2.820 4.220 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.866 2.433 5.193 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.657 4.640 5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.317 4.990 4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -14.880 5.008 3.639 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -15.074 4.944 5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.948 7.255 4.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.616 6.899 5.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.428 6.961 3.899 1.00 0.00 H new ATOM 246 N PRO A 17 -12.825 1.337 0.141 1.00 0.00 N ATOM 247 CA PRO A 17 -12.251 1.097 -1.210 1.00 0.00 C ATOM 248 C PRO A 17 -11.175 2.145 -1.529 1.00 0.00 C ATOM 249 O PRO A 17 -11.443 3.333 -1.559 1.00 0.00 O ATOM 250 CB PRO A 17 -13.453 1.245 -2.142 1.00 0.00 C ATOM 251 CG PRO A 17 -14.413 2.123 -1.404 1.00 0.00 C ATOM 252 CD PRO A 17 -14.183 1.898 0.068 1.00 0.00 C ATOM 0 HA PRO A 17 -11.764 0.126 -1.304 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -13.162 1.691 -3.093 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.898 0.276 -2.368 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.253 3.170 -1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -15.441 1.881 -1.674 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -14.260 2.829 0.630 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -14.920 1.212 0.486 1.00 0.00 H new ATOM 260 N CYS A 18 -9.959 1.712 -1.759 1.00 0.00 N ATOM 261 CA CYS A 18 -8.857 2.679 -2.068 1.00 0.00 C ATOM 262 C CYS A 18 -8.255 2.401 -3.453 1.00 0.00 C ATOM 263 O CYS A 18 -8.639 1.467 -4.133 1.00 0.00 O ATOM 264 CB CYS A 18 -7.814 2.451 -0.970 1.00 0.00 C ATOM 265 SG CYS A 18 -7.200 0.751 -1.063 1.00 0.00 S ATOM 0 H CYS A 18 -9.681 0.731 -1.746 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.213 3.709 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.989 3.154 -1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.255 2.636 0.009 1.00 0.00 H new ATOM 270 N LYS A 19 -7.312 3.212 -3.871 1.00 0.00 N ATOM 271 CA LYS A 19 -6.673 3.014 -5.211 1.00 0.00 C ATOM 272 C LYS A 19 -5.284 2.371 -5.058 1.00 0.00 C ATOM 273 O LYS A 19 -4.893 1.964 -3.980 1.00 0.00 O ATOM 274 CB LYS A 19 -6.557 4.426 -5.799 1.00 0.00 C ATOM 275 CG LYS A 19 -6.953 4.404 -7.279 1.00 0.00 C ATOM 276 CD LYS A 19 -6.352 5.620 -7.991 1.00 0.00 C ATOM 277 CE LYS A 19 -4.909 5.317 -8.412 1.00 0.00 C ATOM 278 NZ LYS A 19 -4.295 6.649 -8.678 1.00 0.00 N ATOM 0 H LYS A 19 -6.956 4.006 -3.339 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.252 2.348 -5.851 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.202 5.113 -5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.536 4.792 -5.691 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.600 3.485 -7.747 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.039 4.414 -7.375 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.950 5.872 -8.867 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.373 6.487 -7.330 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.372 4.785 -7.626 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.882 4.686 -9.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.305 6.523 -8.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.822 7.129 -9.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.329 7.226 -7.813 1.00 0.00 H new ATOM 292 N LYS A 20 -4.538 2.274 -6.134 1.00 0.00 N ATOM 293 CA LYS A 20 -3.174 1.656 -6.059 1.00 0.00 C ATOM 294 C LYS A 20 -2.160 2.670 -5.518 1.00 0.00 C ATOM 295 O LYS A 20 -1.945 3.715 -6.103 1.00 0.00 O ATOM 296 CB LYS A 20 -2.823 1.271 -7.502 1.00 0.00 C ATOM 297 CG LYS A 20 -3.799 0.205 -8.013 1.00 0.00 C ATOM 298 CD LYS A 20 -3.059 -1.121 -8.210 1.00 0.00 C ATOM 299 CE LYS A 20 -2.913 -1.837 -6.863 1.00 0.00 C ATOM 300 NZ LYS A 20 -1.446 -1.894 -6.608 1.00 0.00 N ATOM 0 H LYS A 20 -4.815 2.596 -7.061 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.154 0.795 -5.391 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.866 2.152 -8.143 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.802 0.893 -7.548 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.615 0.075 -7.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.244 0.527 -8.954 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.605 -1.752 -8.911 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.076 -0.939 -8.644 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.430 -1.295 -6.071 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.346 -2.837 -6.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.240 -2.661 -5.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.945 -2.072 -7.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.128 -0.989 -6.207 1.00 0.00 H new ATOM 314 N LYS A 21 -1.538 2.366 -4.407 1.00 0.00 N ATOM 315 CA LYS A 21 -0.536 3.308 -3.824 1.00 0.00 C ATOM 316 C LYS A 21 0.888 2.789 -4.060 1.00 0.00 C ATOM 317 O LYS A 21 1.175 1.625 -3.851 1.00 0.00 O ATOM 318 CB LYS A 21 -0.852 3.350 -2.327 1.00 0.00 C ATOM 319 CG LYS A 21 -0.732 4.789 -1.816 1.00 0.00 C ATOM 320 CD LYS A 21 0.459 4.897 -0.860 1.00 0.00 C ATOM 321 CE LYS A 21 0.623 6.352 -0.403 1.00 0.00 C ATOM 322 NZ LYS A 21 -0.220 6.480 0.820 1.00 0.00 N ATOM 0 H LYS A 21 -1.681 1.505 -3.878 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.590 4.297 -4.280 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.858 2.972 -2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.166 2.702 -1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.602 5.474 -2.654 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.649 5.082 -1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.305 4.249 0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.368 4.556 -1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.667 6.581 -0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.299 7.046 -1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.390 7.486 1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.129 5.999 0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.271 6.044 1.627 1.00 0.00 H new ATOM 336 N LYS A 22 1.778 3.649 -4.490 1.00 0.00 N ATOM 337 CA LYS A 22 3.189 3.219 -4.738 1.00 0.00 C ATOM 338 C LYS A 22 4.074 3.626 -3.554 1.00 0.00 C ATOM 339 O LYS A 22 4.037 4.757 -3.104 1.00 0.00 O ATOM 340 CB LYS A 22 3.622 3.959 -6.009 1.00 0.00 C ATOM 341 CG LYS A 22 2.926 3.349 -7.231 1.00 0.00 C ATOM 342 CD LYS A 22 3.696 2.110 -7.699 1.00 0.00 C ATOM 343 CE LYS A 22 3.600 1.989 -9.225 1.00 0.00 C ATOM 344 NZ LYS A 22 3.820 0.543 -9.519 1.00 0.00 N ATOM 0 H LYS A 22 1.588 4.633 -4.680 1.00 0.00 H new ATOM 0 HA LYS A 22 3.276 2.138 -4.852 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.372 5.017 -5.927 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.704 3.896 -6.126 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.900 3.078 -6.980 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.874 4.082 -8.036 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.740 2.182 -7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.288 1.216 -7.227 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.626 2.320 -9.585 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.350 2.609 -9.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.768 0.386 -10.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.758 0.257 -9.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.088 -0.023 -9.045 1.00 0.00 H new ATOM 358 N CYS A 23 4.866 2.714 -3.045 1.00 0.00 N ATOM 359 CA CYS A 23 5.753 3.050 -1.885 1.00 0.00 C ATOM 360 C CYS A 23 6.921 3.933 -2.341 1.00 0.00 C ATOM 361 O CYS A 23 7.130 4.140 -3.523 1.00 0.00 O ATOM 362 CB CYS A 23 6.271 1.705 -1.368 1.00 0.00 C ATOM 363 SG CYS A 23 5.108 1.042 -0.151 1.00 0.00 S ATOM 0 H CYS A 23 4.937 1.754 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 23 5.219 3.604 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.387 1.005 -2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.255 1.831 -0.916 1.00 0.00 H new ATOM 368 N LYS A 24 7.686 4.454 -1.411 1.00 0.00 N ATOM 369 CA LYS A 24 8.846 5.324 -1.786 1.00 0.00 C ATOM 370 C LYS A 24 9.896 4.507 -2.551 1.00 0.00 C ATOM 371 O LYS A 24 9.871 3.289 -2.548 1.00 0.00 O ATOM 372 CB LYS A 24 9.422 5.829 -0.459 1.00 0.00 C ATOM 373 CG LYS A 24 8.752 7.150 -0.067 1.00 0.00 C ATOM 374 CD LYS A 24 7.614 6.878 0.921 1.00 0.00 C ATOM 375 CE LYS A 24 7.635 7.934 2.032 1.00 0.00 C ATOM 376 NZ LYS A 24 6.213 8.351 2.203 1.00 0.00 N ATOM 0 H LYS A 24 7.557 4.314 -0.409 1.00 0.00 H new ATOM 0 HA LYS A 24 8.546 6.147 -2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 24 9.264 5.085 0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.499 5.971 -0.551 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.484 7.821 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.364 7.650 -0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.656 6.900 0.402 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.722 5.882 1.350 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.039 7.524 2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.264 8.781 1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.150 9.073 2.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.857 8.745 1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.639 7.526 2.471 1.00 0.00 H new ATOM 390 N GLY A 25 10.819 5.170 -3.206 1.00 0.00 N ATOM 391 CA GLY A 25 11.875 4.442 -3.976 1.00 0.00 C ATOM 392 C GLY A 25 12.699 3.559 -3.031 1.00 0.00 C ATOM 393 O GLY A 25 12.977 2.413 -3.329 1.00 0.00 O ATOM 0 H GLY A 25 10.886 6.187 -3.240 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.414 3.829 -4.750 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.526 5.156 -4.480 1.00 0.00 H new ATOM 397 N GLY A 26 13.091 4.086 -1.895 1.00 0.00 N ATOM 398 CA GLY A 26 13.900 3.283 -0.927 1.00 0.00 C ATOM 399 C GLY A 26 12.989 2.401 -0.060 1.00 0.00 C ATOM 400 O GLY A 26 13.452 1.486 0.594 1.00 0.00 O ATOM 0 H GLY A 26 12.884 5.039 -1.597 1.00 0.00 H new ATOM 0 HA2 GLY A 26 14.610 2.659 -1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.482 3.950 -0.291 1.00 0.00 H new ATOM 404 N TRP A 27 11.703 2.664 -0.042 1.00 0.00 N ATOM 405 CA TRP A 27 10.779 1.832 0.791 1.00 0.00 C ATOM 406 C TRP A 27 10.323 0.595 0.010 1.00 0.00 C ATOM 407 O TRP A 27 10.033 0.666 -1.170 1.00 0.00 O ATOM 408 CB TRP A 27 9.586 2.739 1.104 1.00 0.00 C ATOM 409 CG TRP A 27 9.952 3.692 2.201 1.00 0.00 C ATOM 410 CD1 TRP A 27 10.874 4.678 2.102 1.00 0.00 C ATOM 411 CD2 TRP A 27 9.417 3.767 3.553 1.00 0.00 C ATOM 412 NE1 TRP A 27 10.940 5.351 3.307 1.00 0.00 N ATOM 413 CE2 TRP A 27 10.063 4.826 4.235 1.00 0.00 C ATOM 414 CE3 TRP A 27 8.446 3.025 4.249 1.00 0.00 C ATOM 415 CZ2 TRP A 27 9.755 5.139 5.559 1.00 0.00 C ATOM 416 CZ3 TRP A 27 8.134 3.337 5.582 1.00 0.00 C ATOM 417 CH2 TRP A 27 8.788 4.391 6.236 1.00 0.00 C ATOM 0 H TRP A 27 11.256 3.416 -0.566 1.00 0.00 H new ATOM 0 HA TRP A 27 11.263 1.473 1.699 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.293 3.292 0.211 1.00 0.00 H new ATOM 0 HB3 TRP A 27 8.728 2.137 1.403 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.462 4.902 1.224 1.00 0.00 H new ATOM 0 HE1 TRP A 27 11.561 6.140 3.489 1.00 0.00 H new ATOM 0 HE3 TRP A 27 7.937 2.210 3.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 10.260 5.953 6.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 7.386 2.762 6.107 1.00 0.00 H new ATOM 0 HH2 TRP A 27 8.545 4.624 7.262 1.00 0.00 H new ATOM 428 N LYS A 28 10.261 -0.538 0.664 1.00 0.00 N ATOM 429 CA LYS A 28 9.828 -1.792 -0.028 1.00 0.00 C ATOM 430 C LYS A 28 8.355 -2.090 0.283 1.00 0.00 C ATOM 431 O LYS A 28 7.933 -2.052 1.424 1.00 0.00 O ATOM 432 CB LYS A 28 10.731 -2.892 0.542 1.00 0.00 C ATOM 433 CG LYS A 28 10.553 -4.182 -0.267 1.00 0.00 C ATOM 434 CD LYS A 28 10.606 -5.388 0.675 1.00 0.00 C ATOM 435 CE LYS A 28 10.397 -6.679 -0.126 1.00 0.00 C ATOM 436 NZ LYS A 28 9.052 -7.182 0.277 1.00 0.00 N ATOM 0 H LYS A 28 10.492 -0.649 1.651 1.00 0.00 H new ATOM 0 HA LYS A 28 9.913 -1.715 -1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.773 -2.573 0.510 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.485 -3.071 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.601 -4.163 -0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.336 -4.262 -1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.567 -5.419 1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.837 -5.296 1.442 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.440 -6.487 -1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.173 -7.410 0.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.844 -8.064 -0.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.042 -7.364 1.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.331 -6.469 0.045 1.00 0.00 H new ATOM 450 N CYS A 29 7.574 -2.391 -0.726 1.00 0.00 N ATOM 451 CA CYS A 29 6.128 -2.700 -0.499 1.00 0.00 C ATOM 452 C CYS A 29 5.936 -4.213 -0.331 1.00 0.00 C ATOM 453 O CYS A 29 6.190 -4.985 -1.237 1.00 0.00 O ATOM 454 CB CYS A 29 5.411 -2.193 -1.756 1.00 0.00 C ATOM 455 SG CYS A 29 3.658 -2.659 -1.704 1.00 0.00 S ATOM 0 H CYS A 29 7.877 -2.436 -1.699 1.00 0.00 H new ATOM 0 HA CYS A 29 5.737 -2.230 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.505 -1.109 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.881 -2.612 -2.646 1.00 0.00 H new ATOM 460 N LYS A 30 5.486 -4.637 0.824 1.00 0.00 N ATOM 461 CA LYS A 30 5.268 -6.096 1.064 1.00 0.00 C ATOM 462 C LYS A 30 3.846 -6.486 0.625 1.00 0.00 C ATOM 463 O LYS A 30 3.272 -5.861 -0.247 1.00 0.00 O ATOM 464 CB LYS A 30 5.457 -6.279 2.575 1.00 0.00 C ATOM 465 CG LYS A 30 6.116 -7.636 2.854 1.00 0.00 C ATOM 466 CD LYS A 30 7.149 -7.494 3.980 1.00 0.00 C ATOM 467 CE LYS A 30 6.468 -6.990 5.261 1.00 0.00 C ATOM 468 NZ LYS A 30 5.595 -8.112 5.717 1.00 0.00 N ATOM 0 H LYS A 30 5.260 -4.032 1.614 1.00 0.00 H new ATOM 0 HA LYS A 30 5.954 -6.728 0.499 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.075 -5.475 2.974 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.493 -6.221 3.081 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.358 -8.367 3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.599 -8.008 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.628 -8.455 4.168 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.934 -6.800 3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.205 -6.732 6.022 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.883 -6.091 5.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.384 -7.999 6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.707 -8.103 5.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.084 -9.017 5.564 1.00 0.00 H new ATOM 482 N PHE A 31 3.274 -7.509 1.215 1.00 0.00 N ATOM 483 CA PHE A 31 1.891 -7.927 0.819 1.00 0.00 C ATOM 484 C PHE A 31 0.883 -6.816 1.146 1.00 0.00 C ATOM 485 O PHE A 31 0.074 -6.445 0.318 1.00 0.00 O ATOM 486 CB PHE A 31 1.592 -9.192 1.636 1.00 0.00 C ATOM 487 CG PHE A 31 2.473 -10.329 1.162 1.00 0.00 C ATOM 488 CD1 PHE A 31 2.444 -10.731 -0.180 1.00 0.00 C ATOM 489 CD2 PHE A 31 3.322 -10.980 2.067 1.00 0.00 C ATOM 490 CE1 PHE A 31 3.261 -11.780 -0.616 1.00 0.00 C ATOM 491 CE2 PHE A 31 4.139 -12.030 1.630 1.00 0.00 C ATOM 492 CZ PHE A 31 4.109 -12.430 0.289 1.00 0.00 C ATOM 0 H PHE A 31 3.703 -8.071 1.951 1.00 0.00 H new ATOM 0 HA PHE A 31 1.815 -8.117 -0.252 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.767 -9.002 2.695 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.542 -9.465 1.530 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.790 -10.230 -0.879 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.346 -10.672 3.102 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.238 -12.088 -1.651 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.793 -12.532 2.328 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.740 -13.240 -0.048 1.00 0.00 H new ATOM 502 N ASN A 32 0.929 -6.278 2.343 1.00 0.00 N ATOM 503 CA ASN A 32 -0.025 -5.184 2.714 1.00 0.00 C ATOM 504 C ASN A 32 0.642 -4.188 3.677 1.00 0.00 C ATOM 505 O ASN A 32 0.010 -3.665 4.576 1.00 0.00 O ATOM 506 CB ASN A 32 -1.200 -5.894 3.395 1.00 0.00 C ATOM 507 CG ASN A 32 -2.315 -6.139 2.374 1.00 0.00 C ATOM 508 OD1 ASN A 32 -3.124 -5.269 2.120 1.00 0.00 O ATOM 509 ND2 ASN A 32 -2.393 -7.296 1.773 1.00 0.00 N ATOM 0 H ASN A 32 1.584 -6.549 3.077 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.346 -4.608 1.846 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.868 -6.841 3.820 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.575 -5.288 4.220 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.132 -7.468 1.092 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -1.715 -8.028 1.985 1.00 0.00 H new ATOM 516 N MET A 33 1.915 -3.920 3.492 1.00 0.00 N ATOM 517 CA MET A 33 2.624 -2.956 4.393 1.00 0.00 C ATOM 518 C MET A 33 3.805 -2.303 3.661 1.00 0.00 C ATOM 519 O MET A 33 4.372 -2.873 2.748 1.00 0.00 O ATOM 520 CB MET A 33 3.130 -3.801 5.568 1.00 0.00 C ATOM 521 CG MET A 33 2.339 -3.454 6.832 1.00 0.00 C ATOM 522 SD MET A 33 3.090 -2.018 7.640 1.00 0.00 S ATOM 523 CE MET A 33 2.988 -2.629 9.340 1.00 0.00 C ATOM 0 H MET A 33 2.492 -4.327 2.756 1.00 0.00 H new ATOM 0 HA MET A 33 1.968 -2.149 4.720 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.022 -4.861 5.339 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.192 -3.617 5.730 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.301 -3.239 6.577 1.00 0.00 H new ATOM 0 HG3 MET A 33 2.330 -4.305 7.513 1.00 0.00 H new ATOM 0 HE1 MET A 33 3.405 -1.885 10.019 1.00 0.00 H new ATOM 0 HE2 MET A 33 1.945 -2.813 9.599 1.00 0.00 H new ATOM 0 HE3 MET A 33 3.553 -3.557 9.428 1.00 0.00 H new ATOM 533 N CYS A 34 4.181 -1.114 4.065 1.00 0.00 N ATOM 534 CA CYS A 34 5.331 -0.420 3.406 1.00 0.00 C ATOM 535 C CYS A 34 6.423 -0.119 4.441 1.00 0.00 C ATOM 536 O CYS A 34 6.221 0.656 5.358 1.00 0.00 O ATOM 537 CB CYS A 34 4.746 0.880 2.846 1.00 0.00 C ATOM 538 SG CYS A 34 5.888 1.584 1.631 1.00 0.00 S ATOM 0 H CYS A 34 3.740 -0.594 4.824 1.00 0.00 H new ATOM 0 HA CYS A 34 5.789 -1.026 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.779 0.685 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.574 1.591 3.654 1.00 0.00 H new ATOM 543 N VAL A 35 7.575 -0.729 4.305 1.00 0.00 N ATOM 544 CA VAL A 35 8.681 -0.483 5.284 1.00 0.00 C ATOM 545 C VAL A 35 9.944 -0.015 4.551 1.00 0.00 C ATOM 546 O VAL A 35 10.212 -0.423 3.438 1.00 0.00 O ATOM 547 CB VAL A 35 8.923 -1.837 5.964 1.00 0.00 C ATOM 548 CG1 VAL A 35 10.148 -1.745 6.881 1.00 0.00 C ATOM 549 CG2 VAL A 35 7.694 -2.223 6.795 1.00 0.00 C ATOM 0 H VAL A 35 7.798 -1.387 3.558 1.00 0.00 H new ATOM 0 HA VAL A 35 8.427 0.294 6.005 1.00 0.00 H new ATOM 0 HB VAL A 35 9.099 -2.594 5.200 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.316 -2.709 7.362 1.00 0.00 H new ATOM 0 HG12 VAL A 35 11.024 -1.476 6.291 1.00 0.00 H new ATOM 0 HG13 VAL A 35 9.976 -0.985 7.643 1.00 0.00 H new ATOM 0 HG21 VAL A 35 7.868 -3.185 7.277 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.516 -1.463 7.556 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.823 -2.296 6.144 1.00 0.00 H new ATOM 559 N LYS A 36 10.722 0.835 5.175 1.00 0.00 N ATOM 560 CA LYS A 36 11.974 1.330 4.524 1.00 0.00 C ATOM 561 C LYS A 36 13.031 0.221 4.490 1.00 0.00 C ATOM 562 O LYS A 36 13.207 -0.514 5.445 1.00 0.00 O ATOM 563 CB LYS A 36 12.449 2.497 5.393 1.00 0.00 C ATOM 564 CG LYS A 36 13.164 3.529 4.517 1.00 0.00 C ATOM 565 CD LYS A 36 14.677 3.406 4.703 1.00 0.00 C ATOM 566 CE LYS A 36 15.368 4.631 4.096 1.00 0.00 C ATOM 567 NZ LYS A 36 15.490 5.608 5.217 1.00 0.00 N ATOM 0 H LYS A 36 10.544 1.207 6.108 1.00 0.00 H new ATOM 0 HA LYS A 36 11.803 1.637 3.492 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.600 2.958 5.897 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.122 2.135 6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.903 3.374 3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.836 4.534 4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 36 14.918 3.327 5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 36 15.040 2.496 4.225 1.00 0.00 H new ATOM 0 HE2 LYS A 36 16.347 4.371 3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.784 5.046 3.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.955 6.473 4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.543 5.843 5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 16.057 5.190 5.982 1.00 0.00 H new ATOM 581 N VAL A 37 13.734 0.096 3.393 1.00 0.00 N ATOM 582 CA VAL A 37 14.783 -0.967 3.284 1.00 0.00 C ATOM 583 C VAL A 37 15.931 -0.703 4.274 1.00 0.00 C ATOM 584 O VAL A 37 16.169 0.452 4.595 1.00 0.00 O ATOM 585 CB VAL A 37 15.273 -0.905 1.828 1.00 0.00 C ATOM 586 CG1 VAL A 37 16.121 0.352 1.599 1.00 0.00 C ATOM 587 CG2 VAL A 37 16.121 -2.141 1.519 1.00 0.00 C ATOM 588 OXT VAL A 37 16.548 -1.666 4.699 1.00 0.00 O ATOM 0 H VAL A 37 13.628 0.684 2.566 1.00 0.00 H new ATOM 0 HA VAL A 37 14.393 -1.954 3.531 1.00 0.00 H new ATOM 0 HB VAL A 37 14.404 -0.874 1.171 1.00 0.00 H new ATOM 0 HG11 VAL A 37 16.459 0.379 0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 37 15.522 1.238 1.808 1.00 0.00 H new ATOM 0 HG13 VAL A 37 16.986 0.333 2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.468 -2.096 0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 37 16.980 -2.170 2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 37 15.520 -3.039 1.661 1.00 0.00 H new