USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 Set 1.1: A 31 ASN : amide:sc= 0.986 K(o=1.2,f=0.25) USER MOD Set 1.2: A 33 GLN : amide:sc= 0.203 K(o=1.2,f=0.25) USER MOD Single : A 1 PHE N :NH3+ -104:sc= 0.0129 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.791 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0601 USER MOD Single : A 16 THR OG1 : rot 45:sc= 1.23 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00904) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -59:sc= 0.174 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 28 LYS NZ :NH3+ 137:sc= 1.21 (180deg=0.132) USER MOD Single : A 30 GLN : amide:sc= 0.536 K(o=0.54,f=-6.9!) USER MOD Single : A 32 ASN : amide:sc= 0.609 K(o=0.61,f=-0.34) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.242 0.202 8.812 1.00 0.00 N ATOM 2 CA PHE A 1 -1.373 -0.447 9.780 1.00 0.00 C ATOM 3 C PHE A 1 0.076 -0.371 9.291 1.00 0.00 C ATOM 4 O PHE A 1 0.851 0.468 9.758 1.00 0.00 O ATOM 5 CB PHE A 1 -1.889 -1.871 10.049 1.00 0.00 C ATOM 6 CG PHE A 1 -1.177 -2.626 11.155 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.083 -3.461 10.851 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.689 -2.600 12.464 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.499 -4.255 11.856 1.00 0.00 C ATOM 10 CE2 PHE A 1 -1.116 -3.409 13.465 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.022 -4.235 13.161 1.00 0.00 C ATOM 0 H1 PHE A 1 -2.527 1.135 9.172 1.00 0.00 H new ATOM 0 H2 PHE A 1 -1.733 0.319 7.912 1.00 0.00 H new ATOM 0 H3 PHE A 1 -3.088 -0.383 8.658 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.389 0.064 10.743 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -2.949 -1.814 10.296 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.807 -2.448 9.128 1.00 0.00 H new ATOM 0 HD1 PHE A 1 0.309 -3.491 9.845 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.524 -1.958 12.703 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.348 -4.881 11.624 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.519 -3.394 14.467 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.418 -4.854 13.929 1.00 0.00 H new ATOM 20 N GLY A 2 0.396 -1.208 8.304 1.00 0.00 N ATOM 21 CA GLY A 2 1.682 -1.317 7.627 1.00 0.00 C ATOM 22 C GLY A 2 2.224 0.039 7.186 1.00 0.00 C ATOM 23 O GLY A 2 1.444 0.975 7.043 1.00 0.00 O ATOM 0 H GLY A 2 -0.285 -1.871 7.934 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.401 -1.793 8.293 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.577 -1.964 6.756 1.00 0.00 H new ATOM 27 N LEU A 3 3.526 0.159 6.914 1.00 0.00 N ATOM 28 CA LEU A 3 4.070 1.304 6.206 1.00 0.00 C ATOM 29 C LEU A 3 5.202 0.847 5.297 1.00 0.00 C ATOM 30 O LEU A 3 6.031 0.042 5.718 1.00 0.00 O ATOM 31 CB LEU A 3 4.437 2.467 7.141 1.00 0.00 C ATOM 32 CG LEU A 3 5.617 2.199 8.087 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.183 3.538 8.577 1.00 0.00 C ATOM 34 CD2 LEU A 3 5.224 1.358 9.307 1.00 0.00 C ATOM 0 H LEU A 3 4.224 -0.535 7.180 1.00 0.00 H new ATOM 0 HA LEU A 3 3.294 1.728 5.569 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.671 3.341 6.533 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.562 2.720 7.740 1.00 0.00 H new ATOM 0 HG LEU A 3 6.359 1.635 7.522 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.021 3.355 9.249 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.524 4.123 7.723 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.406 4.089 9.107 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.099 1.202 9.938 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.454 1.880 9.876 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.839 0.394 8.975 1.00 0.00 H new ATOM 45 N ILE A 4 5.159 1.270 4.031 1.00 0.00 N ATOM 46 CA ILE A 4 5.988 0.792 2.963 1.00 0.00 C ATOM 47 C ILE A 4 6.303 2.008 2.086 1.00 0.00 C ATOM 48 O ILE A 4 5.555 2.990 2.094 1.00 0.00 O ATOM 49 CB ILE A 4 5.189 -0.304 2.226 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.217 0.241 1.183 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.361 -1.200 3.177 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.289 -0.564 -0.093 1.00 0.00 C ATOM 0 H ILE A 4 4.506 1.992 3.726 1.00 0.00 H new ATOM 0 HA ILE A 4 6.931 0.350 3.286 1.00 0.00 H new ATOM 0 HB ILE A 4 5.970 -0.886 1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.201 0.215 1.578 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.450 1.285 0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.824 -1.949 2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.028 -1.697 3.881 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.647 -0.586 3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.587 -0.156 -0.821 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.300 -0.515 -0.497 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.032 -1.602 0.117 1.00 0.00 H new ATOM 63 N ASP A 5 7.369 1.936 1.296 1.00 0.00 N ATOM 64 CA ASP A 5 7.986 3.102 0.670 1.00 0.00 C ATOM 65 C ASP A 5 7.595 3.268 -0.805 1.00 0.00 C ATOM 66 O ASP A 5 8.193 4.079 -1.517 1.00 0.00 O ATOM 67 CB ASP A 5 9.511 2.986 0.808 1.00 0.00 C ATOM 68 CG ASP A 5 9.932 2.790 2.258 1.00 0.00 C ATOM 69 OD1 ASP A 5 9.797 1.634 2.722 1.00 0.00 O ATOM 70 OD2 ASP A 5 10.353 3.794 2.871 1.00 0.00 O ATOM 0 H ASP A 5 7.835 1.057 1.069 1.00 0.00 H new ATOM 0 HA ASP A 5 7.619 3.991 1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.868 2.148 0.209 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.982 3.885 0.411 1.00 0.00 H new ATOM 74 N VAL A 6 6.631 2.481 -1.294 1.00 0.00 N ATOM 75 CA VAL A 6 6.341 2.435 -2.720 1.00 0.00 C ATOM 76 C VAL A 6 5.504 3.652 -3.143 1.00 0.00 C ATOM 77 O VAL A 6 4.563 4.048 -2.458 1.00 0.00 O ATOM 78 CB VAL A 6 5.707 1.088 -3.104 1.00 0.00 C ATOM 79 CG1 VAL A 6 5.292 1.050 -4.581 1.00 0.00 C ATOM 80 CG2 VAL A 6 6.720 -0.043 -2.864 1.00 0.00 C ATOM 0 H VAL A 6 6.045 1.873 -0.723 1.00 0.00 H new ATOM 0 HA VAL A 6 7.274 2.500 -3.279 1.00 0.00 H new ATOM 0 HB VAL A 6 4.818 0.960 -2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.849 0.081 -4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.563 1.837 -4.775 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.169 1.205 -5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.270 -0.998 -3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.607 0.128 -3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.002 -0.062 -1.811 1.00 0.00 H new ATOM 90 N LYS A 7 5.887 4.243 -4.279 1.00 0.00 N ATOM 91 CA LYS A 7 5.290 5.440 -4.849 1.00 0.00 C ATOM 92 C LYS A 7 3.818 5.212 -5.197 1.00 0.00 C ATOM 93 O LYS A 7 3.494 4.751 -6.290 1.00 0.00 O ATOM 94 CB LYS A 7 6.097 5.908 -6.071 1.00 0.00 C ATOM 95 CG LYS A 7 7.359 6.708 -5.711 1.00 0.00 C ATOM 96 CD LYS A 7 8.420 5.886 -4.967 1.00 0.00 C ATOM 97 CE LYS A 7 9.704 6.710 -4.783 1.00 0.00 C ATOM 98 NZ LYS A 7 10.737 5.954 -4.043 1.00 0.00 N ATOM 0 H LYS A 7 6.654 3.880 -4.845 1.00 0.00 H new ATOM 0 HA LYS A 7 5.322 6.232 -4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.386 5.037 -6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.457 6.522 -6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.798 7.108 -6.625 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.074 7.560 -5.094 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.035 5.579 -3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.641 4.976 -5.525 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.094 6.999 -5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.472 7.630 -4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.589 6.542 -3.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.374 5.700 -3.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.976 5.088 -4.567 1.00 0.00 H new ATOM 108 N CYS A 8 2.927 5.591 -4.282 1.00 0.00 N ATOM 109 CA CYS A 8 1.495 5.616 -4.553 1.00 0.00 C ATOM 110 C CYS A 8 1.183 6.582 -5.680 1.00 0.00 C ATOM 111 O CYS A 8 1.414 7.785 -5.559 1.00 0.00 O ATOM 112 CB CYS A 8 0.702 5.972 -3.315 1.00 0.00 C ATOM 113 SG CYS A 8 -0.785 6.999 -3.488 1.00 0.00 S ATOM 0 H CYS A 8 3.178 5.887 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 8 1.199 4.613 -4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.404 5.040 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.376 6.483 -2.628 1.00 0.00 H new ATOM 117 N PHE A 9 0.597 6.021 -6.732 1.00 0.00 N ATOM 118 CA PHE A 9 -0.299 6.728 -7.629 1.00 0.00 C ATOM 119 C PHE A 9 -1.713 6.753 -7.042 1.00 0.00 C ATOM 120 O PHE A 9 -2.519 7.585 -7.448 1.00 0.00 O ATOM 121 CB PHE A 9 -0.306 6.051 -9.010 1.00 0.00 C ATOM 122 CG PHE A 9 0.652 6.682 -10.000 1.00 0.00 C ATOM 123 CD1 PHE A 9 2.021 6.353 -9.976 1.00 0.00 C ATOM 124 CD2 PHE A 9 0.180 7.650 -10.906 1.00 0.00 C ATOM 125 CE1 PHE A 9 2.905 6.968 -10.883 1.00 0.00 C ATOM 126 CE2 PHE A 9 1.064 8.263 -11.808 1.00 0.00 C ATOM 127 CZ PHE A 9 2.426 7.918 -11.800 1.00 0.00 C ATOM 0 H PHE A 9 0.737 5.043 -6.987 1.00 0.00 H new ATOM 0 HA PHE A 9 0.051 7.754 -7.745 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.050 4.998 -8.890 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.316 6.089 -9.419 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.392 5.631 -9.264 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.865 7.922 -10.907 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.953 6.709 -10.874 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.697 8.999 -12.508 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.105 8.383 -12.499 1.00 0.00 H new ATOM 136 N ALA A 10 -2.031 5.840 -6.112 1.00 0.00 N ATOM 137 CA ALA A 10 -3.359 5.677 -5.539 1.00 0.00 C ATOM 138 C ALA A 10 -3.321 4.561 -4.498 1.00 0.00 C ATOM 139 O ALA A 10 -2.565 3.606 -4.642 1.00 0.00 O ATOM 140 CB ALA A 10 -4.383 5.309 -6.624 1.00 0.00 C ATOM 0 H ALA A 10 -1.349 5.182 -5.734 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.657 6.620 -5.080 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.367 5.193 -6.171 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.420 6.100 -7.373 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.089 4.373 -7.099 1.00 0.00 H new ATOM 146 N SER A 11 -4.176 4.648 -3.479 1.00 0.00 N ATOM 147 CA SER A 11 -4.382 3.610 -2.474 1.00 0.00 C ATOM 148 C SER A 11 -4.570 2.213 -3.062 1.00 0.00 C ATOM 149 O SER A 11 -4.129 1.233 -2.469 1.00 0.00 O ATOM 150 CB SER A 11 -5.595 4.019 -1.635 1.00 0.00 C ATOM 151 OG SER A 11 -5.237 5.156 -0.874 1.00 0.00 O ATOM 0 H SER A 11 -4.762 5.469 -3.327 1.00 0.00 H new ATOM 0 HA SER A 11 -3.482 3.536 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.445 4.244 -2.279 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.898 3.202 -0.980 1.00 0.00 H new ATOM 0 HG SER A 11 -6.001 5.438 -0.328 1.00 0.00 H new ATOM 156 N SER A 12 -5.229 2.107 -4.217 1.00 0.00 N ATOM 157 CA SER A 12 -5.453 0.828 -4.860 1.00 0.00 C ATOM 158 C SER A 12 -4.139 0.131 -5.230 1.00 0.00 C ATOM 159 O SER A 12 -4.077 -1.094 -5.249 1.00 0.00 O ATOM 160 CB SER A 12 -6.352 1.066 -6.075 1.00 0.00 C ATOM 161 OG SER A 12 -5.972 2.275 -6.712 1.00 0.00 O ATOM 0 H SER A 12 -5.617 2.903 -4.723 1.00 0.00 H new ATOM 0 HA SER A 12 -5.949 0.146 -4.169 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.268 0.233 -6.772 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.396 1.118 -5.765 1.00 0.00 H new ATOM 0 HG SER A 12 -6.546 2.428 -7.492 1.00 0.00 H new ATOM 166 N GLU A 13 -3.075 0.897 -5.490 1.00 0.00 N ATOM 167 CA GLU A 13 -1.745 0.357 -5.740 1.00 0.00 C ATOM 168 C GLU A 13 -1.330 -0.538 -4.573 1.00 0.00 C ATOM 169 O GLU A 13 -1.018 -1.710 -4.750 1.00 0.00 O ATOM 170 CB GLU A 13 -0.792 1.544 -5.807 1.00 0.00 C ATOM 171 CG GLU A 13 0.595 1.237 -6.399 1.00 0.00 C ATOM 172 CD GLU A 13 1.444 0.320 -5.529 1.00 0.00 C ATOM 173 OE1 GLU A 13 1.589 0.655 -4.335 1.00 0.00 O ATOM 174 OE2 GLU A 13 1.916 -0.700 -6.068 1.00 0.00 O ATOM 0 H GLU A 13 -3.118 1.915 -5.532 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.729 -0.226 -6.661 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.257 2.330 -6.401 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.660 1.941 -4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.468 0.778 -7.379 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.130 2.174 -6.553 1.00 0.00 H new ATOM 179 N CYS A 14 -1.385 0.039 -3.368 1.00 0.00 N ATOM 180 CA CYS A 14 -0.958 -0.489 -2.095 1.00 0.00 C ATOM 181 C CYS A 14 -1.635 -1.812 -1.854 1.00 0.00 C ATOM 182 O CYS A 14 -1.100 -2.680 -1.171 1.00 0.00 O ATOM 183 CB CYS A 14 -1.434 0.435 -0.978 1.00 0.00 C ATOM 184 SG CYS A 14 -1.215 2.187 -1.185 1.00 0.00 S ATOM 0 H CYS A 14 -1.769 0.978 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 14 0.128 -0.584 -2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.497 0.249 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.921 0.141 -0.062 1.00 0.00 H new ATOM 188 N TRP A 15 -2.850 -1.920 -2.388 1.00 0.00 N ATOM 189 CA TRP A 15 -3.604 -3.147 -2.264 1.00 0.00 C ATOM 190 C TRP A 15 -2.813 -4.218 -3.001 1.00 0.00 C ATOM 191 O TRP A 15 -2.228 -5.095 -2.370 1.00 0.00 O ATOM 192 CB TRP A 15 -5.029 -2.996 -2.800 1.00 0.00 C ATOM 193 CG TRP A 15 -5.924 -2.008 -2.124 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.585 -1.200 -1.103 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.311 -1.697 -2.436 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.663 -0.416 -0.757 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.758 -0.673 -1.553 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.237 -2.177 -3.383 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.060 -0.153 -1.600 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.543 -1.655 -3.454 1.00 0.00 C ATOM 201 CH2 TRP A 15 -9.955 -0.647 -2.564 1.00 0.00 C ATOM 0 H TRP A 15 -3.322 -1.177 -2.903 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.729 -3.424 -1.217 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.964 -2.724 -3.853 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.511 -3.973 -2.752 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.616 -1.171 -0.628 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.652 0.271 -0.003 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -7.940 -2.959 -4.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.370 0.615 -0.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.232 -2.031 -4.196 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.959 -0.253 -2.621 1.00 0.00 H new ATOM 211 N THR A 16 -2.733 -4.111 -4.327 1.00 0.00 N ATOM 212 CA THR A 16 -1.936 -5.002 -5.150 1.00 0.00 C ATOM 213 C THR A 16 -0.494 -5.125 -4.641 1.00 0.00 C ATOM 214 O THR A 16 0.075 -6.205 -4.759 1.00 0.00 O ATOM 215 CB THR A 16 -2.004 -4.533 -6.612 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.288 -3.150 -6.678 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.131 -5.256 -7.352 1.00 0.00 C ATOM 0 H THR A 16 -3.227 -3.394 -4.859 1.00 0.00 H new ATOM 0 HA THR A 16 -2.351 -6.008 -5.087 1.00 0.00 H new ATOM 0 HB THR A 16 -1.038 -4.750 -7.067 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.735 -2.671 -6.026 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.166 -4.913 -8.386 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.949 -6.330 -7.332 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.082 -5.041 -6.866 1.00 0.00 H new ATOM 225 N ALA A 17 0.099 -4.085 -4.041 1.00 0.00 N ATOM 226 CA ALA A 17 1.426 -4.222 -3.453 1.00 0.00 C ATOM 227 C ALA A 17 1.406 -5.263 -2.334 1.00 0.00 C ATOM 228 O ALA A 17 2.174 -6.225 -2.337 1.00 0.00 O ATOM 229 CB ALA A 17 1.947 -2.864 -2.960 1.00 0.00 C ATOM 0 H ALA A 17 -0.315 -3.157 -3.953 1.00 0.00 H new ATOM 0 HA ALA A 17 2.116 -4.573 -4.220 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.938 -2.991 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.005 -2.170 -3.799 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.268 -2.466 -2.206 1.00 0.00 H new ATOM 235 N CYS A 18 0.485 -5.098 -1.383 1.00 0.00 N ATOM 236 CA CYS A 18 0.350 -6.025 -0.272 1.00 0.00 C ATOM 237 C CYS A 18 -0.020 -7.412 -0.779 1.00 0.00 C ATOM 238 O CYS A 18 0.404 -8.427 -0.228 1.00 0.00 O ATOM 239 CB CYS A 18 -0.704 -5.551 0.720 1.00 0.00 C ATOM 240 SG CYS A 18 -0.295 -6.105 2.392 1.00 0.00 S ATOM 0 H CYS A 18 -0.179 -4.324 -1.366 1.00 0.00 H new ATOM 0 HA CYS A 18 1.312 -6.068 0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.770 -4.463 0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.682 -5.936 0.432 1.00 0.00 H new ATOM 244 N LYS A 19 -0.819 -7.477 -1.841 1.00 0.00 N ATOM 245 CA LYS A 19 -1.172 -8.739 -2.438 1.00 0.00 C ATOM 246 C LYS A 19 0.086 -9.433 -2.954 1.00 0.00 C ATOM 247 O LYS A 19 0.348 -10.592 -2.663 1.00 0.00 O ATOM 248 CB LYS A 19 -2.133 -8.485 -3.594 1.00 0.00 C ATOM 249 CG LYS A 19 -3.480 -8.021 -3.098 1.00 0.00 C ATOM 250 CD LYS A 19 -4.603 -8.077 -4.143 1.00 0.00 C ATOM 251 CE LYS A 19 -5.115 -9.516 -4.341 1.00 0.00 C ATOM 252 NZ LYS A 19 -6.292 -9.574 -5.232 1.00 0.00 N ATOM 0 H LYS A 19 -1.229 -6.663 -2.298 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.650 -9.379 -1.696 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.711 -7.734 -4.262 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.253 -9.398 -4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.767 -8.633 -2.243 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.387 -6.996 -2.740 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.427 -7.436 -3.829 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.238 -7.685 -5.092 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.316 -10.130 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.374 -9.944 -3.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.601 -10.562 -5.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.065 -9.011 -4.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.040 -9.191 -6.165 1.00 0.00 H new ATOM 262 N LYS A 20 0.856 -8.693 -3.747 1.00 0.00 N ATOM 263 CA LYS A 20 2.085 -9.173 -4.353 1.00 0.00 C ATOM 264 C LYS A 20 3.072 -9.678 -3.296 1.00 0.00 C ATOM 265 O LYS A 20 3.715 -10.703 -3.513 1.00 0.00 O ATOM 266 CB LYS A 20 2.708 -8.075 -5.233 1.00 0.00 C ATOM 267 CG LYS A 20 3.733 -8.636 -6.224 1.00 0.00 C ATOM 268 CD LYS A 20 3.020 -9.242 -7.445 1.00 0.00 C ATOM 269 CE LYS A 20 3.936 -10.156 -8.271 1.00 0.00 C ATOM 270 NZ LYS A 20 5.135 -9.456 -8.776 1.00 0.00 N ATOM 0 H LYS A 20 0.636 -7.727 -3.988 1.00 0.00 H new ATOM 0 HA LYS A 20 1.844 -10.024 -4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.919 -7.561 -5.782 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.190 -7.332 -4.597 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.409 -7.844 -6.546 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.342 -9.397 -5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.153 -9.811 -7.109 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.648 -8.438 -8.080 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.246 -11.003 -7.658 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.375 -10.561 -9.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.692 -10.105 -9.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.844 -8.634 -9.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.714 -9.136 -7.973 1.00 0.00 H new ATOM 280 N VAL A 21 3.224 -8.966 -2.177 1.00 0.00 N ATOM 281 CA VAL A 21 4.099 -9.334 -1.105 1.00 0.00 C ATOM 282 C VAL A 21 3.537 -10.552 -0.388 1.00 0.00 C ATOM 283 O VAL A 21 4.226 -11.563 -0.260 1.00 0.00 O ATOM 284 CB VAL A 21 4.107 -8.099 -0.206 1.00 0.00 C ATOM 285 CG1 VAL A 21 4.688 -8.396 1.147 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.915 -6.968 -0.843 1.00 0.00 C ATOM 0 H VAL A 21 2.720 -8.096 -2.005 1.00 0.00 H new ATOM 0 HA VAL A 21 5.104 -9.607 -1.426 1.00 0.00 H new ATOM 0 HB VAL A 21 3.067 -7.795 -0.087 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.675 -7.491 1.755 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.096 -9.170 1.635 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.715 -8.742 1.034 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.906 -6.099 -0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.943 -7.297 -0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.473 -6.700 -1.803 1.00 0.00 H new ATOM 296 N THR A 22 2.320 -10.410 0.148 1.00 0.00 N ATOM 297 CA THR A 22 1.742 -11.341 1.100 1.00 0.00 C ATOM 298 C THR A 22 0.470 -12.005 0.554 1.00 0.00 C ATOM 299 O THR A 22 0.317 -13.219 0.663 1.00 0.00 O ATOM 300 CB THR A 22 1.586 -10.705 2.501 1.00 0.00 C ATOM 301 OG1 THR A 22 0.788 -11.523 3.331 1.00 0.00 O ATOM 302 CG2 THR A 22 0.994 -9.295 2.532 1.00 0.00 C ATOM 0 H THR A 22 1.705 -9.628 -0.077 1.00 0.00 H new ATOM 0 HA THR A 22 2.445 -12.162 1.240 1.00 0.00 H new ATOM 0 HB THR A 22 2.612 -10.622 2.860 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.701 -11.107 4.214 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.931 -8.949 3.564 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.632 -8.620 1.962 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.003 -9.309 2.093 1.00 0.00 H new ATOM 310 N GLY A 23 -0.444 -11.222 -0.029 1.00 0.00 N ATOM 311 CA GLY A 23 -1.743 -11.702 -0.516 1.00 0.00 C ATOM 312 C GLY A 23 -2.892 -10.890 0.084 1.00 0.00 C ATOM 313 O GLY A 23 -3.969 -10.763 -0.495 1.00 0.00 O ATOM 0 H GLY A 23 -0.301 -10.223 -0.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.775 -11.634 -1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.865 -12.754 -0.259 1.00 0.00 H new ATOM 317 N SER A 24 -2.635 -10.303 1.254 1.00 0.00 N ATOM 318 CA SER A 24 -3.608 -9.609 2.079 1.00 0.00 C ATOM 319 C SER A 24 -3.844 -8.221 1.498 1.00 0.00 C ATOM 320 O SER A 24 -3.388 -7.231 2.065 1.00 0.00 O ATOM 321 CB SER A 24 -3.096 -9.545 3.526 1.00 0.00 C ATOM 322 OG SER A 24 -3.949 -8.745 4.320 1.00 0.00 O ATOM 0 H SER A 24 -1.701 -10.302 1.664 1.00 0.00 H new ATOM 0 HA SER A 24 -4.559 -10.142 2.088 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.040 -10.551 3.943 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.086 -9.136 3.542 1.00 0.00 H new ATOM 0 HG SER A 24 -3.993 -7.841 3.944 1.00 0.00 H new ATOM 327 N GLY A 25 -4.561 -8.150 0.374 1.00 0.00 N ATOM 328 CA GLY A 25 -4.684 -6.954 -0.448 1.00 0.00 C ATOM 329 C GLY A 25 -5.519 -5.803 0.143 1.00 0.00 C ATOM 330 O GLY A 25 -6.285 -5.184 -0.585 1.00 0.00 O ATOM 0 H GLY A 25 -5.083 -8.945 0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.682 -6.578 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.123 -7.239 -1.404 1.00 0.00 H new ATOM 334 N GLN A 26 -5.407 -5.529 1.445 1.00 0.00 N ATOM 335 CA GLN A 26 -6.188 -4.556 2.187 1.00 0.00 C ATOM 336 C GLN A 26 -5.251 -3.454 2.667 1.00 0.00 C ATOM 337 O GLN A 26 -4.374 -3.732 3.480 1.00 0.00 O ATOM 338 CB GLN A 26 -6.798 -5.274 3.397 1.00 0.00 C ATOM 339 CG GLN A 26 -7.623 -6.474 2.928 1.00 0.00 C ATOM 340 CD GLN A 26 -8.477 -7.061 4.046 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.246 -6.803 5.221 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.483 -7.858 3.692 1.00 0.00 N ATOM 0 H GLN A 26 -4.729 -6.011 2.036 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.975 -4.123 1.569 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.008 -5.606 4.071 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.428 -4.586 3.960 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.267 -6.169 2.103 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.954 -7.244 2.542 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.654 -8.057 2.706 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.083 -8.270 4.407 1.00 0.00 H new ATOM 349 N GLY A 27 -5.410 -2.212 2.211 1.00 0.00 N ATOM 350 CA GLY A 27 -4.488 -1.160 2.598 1.00 0.00 C ATOM 351 C GLY A 27 -4.985 0.202 2.145 1.00 0.00 C ATOM 352 O GLY A 27 -6.149 0.345 1.779 1.00 0.00 O ATOM 0 H GLY A 27 -6.158 -1.918 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.363 -1.163 3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.507 -1.355 2.164 1.00 0.00 H new ATOM 356 N LYS A 28 -4.091 1.192 2.119 1.00 0.00 N ATOM 357 CA LYS A 28 -4.304 2.454 1.436 1.00 0.00 C ATOM 358 C LYS A 28 -2.973 3.189 1.349 1.00 0.00 C ATOM 359 O LYS A 28 -2.037 2.835 2.068 1.00 0.00 O ATOM 360 CB LYS A 28 -5.371 3.321 2.130 1.00 0.00 C ATOM 361 CG LYS A 28 -4.972 3.730 3.558 1.00 0.00 C ATOM 362 CD LYS A 28 -5.483 5.147 3.874 1.00 0.00 C ATOM 363 CE LYS A 28 -4.679 5.839 4.984 1.00 0.00 C ATOM 364 NZ LYS A 28 -3.270 6.064 4.593 1.00 0.00 N ATOM 0 H LYS A 28 -3.185 1.131 2.583 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.684 2.251 0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.546 4.218 1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.312 2.772 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.384 3.020 4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.888 3.696 3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.440 5.753 2.969 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.530 5.092 4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.144 6.794 5.226 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.711 5.230 5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.977 7.018 4.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.664 5.358 5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.178 5.974 3.561 1.00 0.00 H new ATOM 374 N CYS A 29 -2.881 4.214 0.498 1.00 0.00 N ATOM 375 CA CYS A 29 -1.615 4.901 0.324 1.00 0.00 C ATOM 376 C CYS A 29 -1.475 6.016 1.358 1.00 0.00 C ATOM 377 O CYS A 29 -2.407 6.310 2.113 1.00 0.00 O ATOM 378 CB CYS A 29 -1.380 5.385 -1.108 1.00 0.00 C ATOM 379 SG CYS A 29 -1.508 7.122 -1.540 1.00 0.00 S ATOM 0 H CYS A 29 -3.651 4.574 -0.065 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.821 4.175 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.379 5.060 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.083 4.847 -1.744 1.00 0.00 H new ATOM 383 N GLN A 30 -0.295 6.621 1.418 1.00 0.00 N ATOM 384 CA GLN A 30 -0.012 7.794 2.216 1.00 0.00 C ATOM 385 C GLN A 30 0.990 8.598 1.398 1.00 0.00 C ATOM 386 O GLN A 30 2.054 8.076 1.094 1.00 0.00 O ATOM 387 CB GLN A 30 0.619 7.360 3.553 1.00 0.00 C ATOM 388 CG GLN A 30 0.292 8.305 4.717 1.00 0.00 C ATOM 389 CD GLN A 30 0.933 7.815 6.017 1.00 0.00 C ATOM 390 OE1 GLN A 30 0.287 7.166 6.844 1.00 0.00 O ATOM 391 NE2 GLN A 30 2.220 8.095 6.202 1.00 0.00 N ATOM 0 H GLN A 30 0.515 6.292 0.892 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.907 8.374 2.443 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.272 6.357 3.801 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.701 7.303 3.434 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.649 9.309 4.487 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.789 8.372 4.843 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.731 8.633 5.502 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.696 7.771 7.044 1.00 0.00 H new ATOM 398 N ASN A 31 0.692 9.845 1.044 1.00 0.00 N ATOM 399 CA ASN A 31 1.675 10.742 0.458 1.00 0.00 C ATOM 400 C ASN A 31 2.055 10.265 -0.956 1.00 0.00 C ATOM 401 O ASN A 31 1.339 10.556 -1.911 1.00 0.00 O ATOM 402 CB ASN A 31 2.845 10.892 1.454 1.00 0.00 C ATOM 403 CG ASN A 31 3.829 11.978 1.030 1.00 0.00 C ATOM 404 OD1 ASN A 31 3.449 12.970 0.422 1.00 0.00 O ATOM 405 ND2 ASN A 31 5.109 11.790 1.340 1.00 0.00 N ATOM 0 H ASN A 31 -0.234 10.258 1.156 1.00 0.00 H new ATOM 0 HA ASN A 31 1.278 11.745 0.301 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.450 11.128 2.442 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.371 9.941 1.539 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.806 12.484 1.070 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.393 10.952 1.848 1.00 0.00 H new ATOM 411 N ASN A 32 3.123 9.472 -1.066 1.00 0.00 N ATOM 412 CA ASN A 32 3.491 8.593 -2.179 1.00 0.00 C ATOM 413 C ASN A 32 4.347 7.482 -1.573 1.00 0.00 C ATOM 414 O ASN A 32 5.495 7.254 -1.955 1.00 0.00 O ATOM 415 CB ASN A 32 4.250 9.295 -3.315 1.00 0.00 C ATOM 416 CG ASN A 32 3.550 10.487 -3.866 1.00 0.00 C ATOM 417 OD1 ASN A 32 3.902 11.633 -3.604 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.488 10.218 -4.568 1.00 0.00 N ATOM 0 H ASN A 32 3.811 9.424 -0.315 1.00 0.00 H new ATOM 0 HA ASN A 32 2.582 8.220 -2.651 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.230 9.600 -2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.418 8.581 -4.121 1.00 0.00 H new ATOM 0 HD21 ASN A 32 1.908 10.977 -4.926 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.236 9.249 -4.760 1.00 0.00 H new ATOM 424 N GLN A 33 3.795 6.874 -0.533 1.00 0.00 N ATOM 425 CA GLN A 33 4.233 5.736 0.245 1.00 0.00 C ATOM 426 C GLN A 33 2.926 4.959 0.468 1.00 0.00 C ATOM 427 O GLN A 33 1.866 5.439 0.049 1.00 0.00 O ATOM 428 CB GLN A 33 4.820 6.225 1.581 1.00 0.00 C ATOM 429 CG GLN A 33 6.166 6.957 1.450 1.00 0.00 C ATOM 430 CD GLN A 33 6.022 8.469 1.284 1.00 0.00 C ATOM 431 OE1 GLN A 33 5.736 9.186 2.239 1.00 0.00 O ATOM 432 NE2 GLN A 33 6.227 8.993 0.080 1.00 0.00 N ATOM 0 H GLN A 33 2.907 7.221 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 33 5.007 5.135 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.102 6.892 2.058 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.948 5.369 2.243 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.770 6.752 2.334 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.708 6.555 0.594 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.464 8.388 -0.706 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.147 10.000 -0.058 1.00 0.00 H new ATOM 439 N CYS A 34 2.930 3.795 1.121 1.00 0.00 N ATOM 440 CA CYS A 34 1.711 3.002 1.191 1.00 0.00 C ATOM 441 C CYS A 34 1.655 2.175 2.457 1.00 0.00 C ATOM 442 O CYS A 34 2.662 2.041 3.147 1.00 0.00 O ATOM 443 CB CYS A 34 1.638 2.101 -0.043 1.00 0.00 C ATOM 444 SG CYS A 34 0.775 2.474 -1.577 1.00 0.00 S ATOM 0 H CYS A 34 3.739 3.393 1.594 1.00 0.00 H new ATOM 0 HA CYS A 34 0.854 3.675 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.672 1.907 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.221 1.157 0.307 1.00 0.00 H new ATOM 448 N ARG A 35 0.462 1.678 2.793 1.00 0.00 N ATOM 449 CA ARG A 35 0.176 1.035 4.068 1.00 0.00 C ATOM 450 C ARG A 35 -0.765 -0.128 3.852 1.00 0.00 C ATOM 451 O ARG A 35 -1.574 -0.097 2.926 1.00 0.00 O ATOM 452 CB ARG A 35 -0.450 2.044 5.038 1.00 0.00 C ATOM 453 CG ARG A 35 0.579 3.157 5.195 1.00 0.00 C ATOM 454 CD ARG A 35 0.340 4.162 6.307 1.00 0.00 C ATOM 455 NE ARG A 35 0.553 3.454 7.552 1.00 0.00 N ATOM 456 CZ ARG A 35 0.725 3.990 8.765 1.00 0.00 C ATOM 457 NH1 ARG A 35 0.636 5.320 8.915 1.00 0.00 N ATOM 458 NH2 ARG A 35 0.990 3.193 9.806 1.00 0.00 N ATOM 0 H ARG A 35 -0.345 1.714 2.170 1.00 0.00 H new ATOM 0 HA ARG A 35 1.107 0.667 4.498 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.390 2.432 4.646 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.673 1.578 5.998 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.554 2.697 5.357 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.636 3.701 4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.023 5.007 6.220 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.672 4.563 6.257 1.00 0.00 H new ATOM 0 HE ARG A 35 0.574 2.436 7.498 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.439 5.912 8.108 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.765 5.739 9.836 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.060 2.184 9.671 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.123 3.594 10.734 1.00 0.00 H new ATOM 469 N CYS A 36 -0.648 -1.130 4.723 1.00 0.00 N ATOM 470 CA CYS A 36 -1.409 -2.373 4.576 1.00 0.00 C ATOM 471 C CYS A 36 -1.901 -2.922 5.909 1.00 0.00 C ATOM 472 O CYS A 36 -1.146 -2.984 6.872 1.00 0.00 O ATOM 473 CB CYS A 36 -0.607 -3.430 3.824 1.00 0.00 C ATOM 474 SG CYS A 36 -1.539 -4.964 3.592 1.00 0.00 S ATOM 0 H CYS A 36 -0.034 -1.107 5.537 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.291 -2.123 3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.313 -3.036 2.851 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.311 -3.644 4.372 1.00 0.00 H new ATOM 478 N TYR A 37 -3.172 -3.314 5.942 1.00 0.00 N ATOM 479 CA TYR A 37 -3.866 -3.904 7.072 1.00 0.00 C ATOM 480 C TYR A 37 -3.505 -5.382 7.183 1.00 0.00 C ATOM 481 O TYR A 37 -2.830 -5.789 8.126 1.00 0.00 O ATOM 482 CB TYR A 37 -5.375 -3.696 6.871 1.00 0.00 C ATOM 483 CG TYR A 37 -5.780 -2.241 6.726 1.00 0.00 C ATOM 484 CD1 TYR A 37 -5.439 -1.310 7.724 1.00 0.00 C ATOM 485 CD2 TYR A 37 -6.442 -1.799 5.564 1.00 0.00 C ATOM 486 CE1 TYR A 37 -5.729 0.055 7.549 1.00 0.00 C ATOM 487 CE2 TYR A 37 -6.700 -0.432 5.373 1.00 0.00 C ATOM 488 CZ TYR A 37 -6.354 0.493 6.370 1.00 0.00 C ATOM 489 OH TYR A 37 -6.632 1.817 6.195 1.00 0.00 O ATOM 0 H TYR A 37 -3.778 -3.220 5.127 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.568 -3.427 8.006 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.692 -4.242 5.982 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.908 -4.129 7.718 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.953 -1.645 8.628 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.752 -2.514 4.817 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -5.471 0.766 8.320 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.165 -0.093 4.459 1.00 0.00 H new ATOM 0 HH TYR A 37 -7.064 1.948 5.325 1.00 0.00 H new TER 498 TYR A 37