USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 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= 1.04 K(o=1.7,f=-0.28) USER MOD Set 1.2: A 33 GLN : amide:sc= 0.619 K(o=1.7,f=-4.3!) USER MOD Set 2.1: A 22 THR OG1 : rot -38:sc= 2.87 USER MOD Set 2.2: A 24 SER OG : rot 78:sc= 0.624 USER MOD Single : A 1 PHE N :NH3+ 139:sc= 0.341 (180deg=0.0419) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 160:sc= 0.629 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0762 USER MOD Single : A 16 THR OG1 : rot 21:sc= 0.466 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.895 K(o=0.89,f=-6.3!) USER MOD Single : A 32 ASN : amide:sc= 0.42 K(o=0.42,f=-0.48) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.423 -5.829 8.710 1.00 0.00 N ATOM 2 CA PHE A 1 0.651 -4.657 8.349 1.00 0.00 C ATOM 3 C PHE A 1 1.480 -3.412 8.674 1.00 0.00 C ATOM 4 O PHE A 1 2.518 -3.521 9.328 1.00 0.00 O ATOM 5 CB PHE A 1 -0.671 -4.639 9.135 1.00 0.00 C ATOM 6 CG PHE A 1 -1.564 -5.860 8.996 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.811 -6.424 7.730 1.00 0.00 C ATOM 8 CD2 PHE A 1 -2.197 -6.395 10.133 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.662 -7.537 7.611 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.061 -7.498 10.010 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.293 -8.069 8.749 1.00 0.00 C ATOM 0 H1 PHE A 1 0.800 -6.530 9.160 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.848 -6.242 7.855 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.176 -5.558 9.374 1.00 0.00 H new ATOM 0 HA PHE A 1 0.416 -4.675 7.285 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -0.437 -4.507 10.191 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.241 -3.764 8.823 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.347 -6.002 6.851 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -2.019 -5.957 11.104 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -2.831 -7.984 6.643 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.546 -7.905 10.885 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.956 -8.916 8.653 1.00 0.00 H new ATOM 20 N GLY A 2 1.008 -2.241 8.251 1.00 0.00 N ATOM 21 CA GLY A 2 1.539 -0.953 8.667 1.00 0.00 C ATOM 22 C GLY A 2 1.890 -0.079 7.476 1.00 0.00 C ATOM 23 O GLY A 2 1.008 0.152 6.654 1.00 0.00 O ATOM 0 H GLY A 2 0.230 -2.164 7.596 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.806 -0.441 9.290 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.427 -1.106 9.280 1.00 0.00 H new ATOM 27 N LEU A 3 3.117 0.462 7.414 1.00 0.00 N ATOM 28 CA LEU A 3 3.501 1.484 6.446 1.00 0.00 C ATOM 29 C LEU A 3 4.737 1.095 5.647 1.00 0.00 C ATOM 30 O LEU A 3 5.633 0.438 6.175 1.00 0.00 O ATOM 31 CB LEU A 3 3.647 2.871 7.102 1.00 0.00 C ATOM 32 CG LEU A 3 4.785 3.024 8.130 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.215 4.494 8.186 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.357 2.593 9.542 1.00 0.00 C ATOM 0 H LEU A 3 3.873 0.195 8.044 1.00 0.00 H new ATOM 0 HA LEU A 3 2.683 1.555 5.729 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.797 3.608 6.313 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.706 3.117 7.594 1.00 0.00 H new ATOM 0 HG LEU A 3 5.604 2.380 7.810 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.020 4.610 8.911 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.564 4.809 7.203 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.367 5.110 8.484 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.193 2.719 10.230 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.519 3.208 9.872 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.055 1.546 9.527 1.00 0.00 H new ATOM 45 N ILE A 4 4.745 1.460 4.362 1.00 0.00 N ATOM 46 CA ILE A 4 5.647 0.982 3.353 1.00 0.00 C ATOM 47 C ILE A 4 6.028 2.194 2.492 1.00 0.00 C ATOM 48 O ILE A 4 5.321 3.207 2.496 1.00 0.00 O ATOM 49 CB ILE A 4 4.890 -0.118 2.579 1.00 0.00 C ATOM 50 CG1 ILE A 4 3.998 0.392 1.450 1.00 0.00 C ATOM 51 CG2 ILE A 4 3.982 -0.967 3.496 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.153 -0.493 0.229 1.00 0.00 C ATOM 0 H ILE A 4 4.077 2.137 3.994 1.00 0.00 H new ATOM 0 HA ILE A 4 6.571 0.547 3.734 1.00 0.00 H new ATOM 0 HB ILE A 4 5.702 -0.710 2.156 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.957 0.401 1.773 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.264 1.419 1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.473 -1.726 2.902 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.589 -1.452 4.261 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.243 -0.323 3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.513 -0.123 -0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.192 -0.480 -0.100 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.865 -1.514 0.481 1.00 0.00 H new ATOM 63 N ASP A 5 7.111 2.095 1.733 1.00 0.00 N ATOM 64 CA ASP A 5 7.716 3.213 1.030 1.00 0.00 C ATOM 65 C ASP A 5 7.131 3.435 -0.368 1.00 0.00 C ATOM 66 O ASP A 5 7.403 4.473 -0.970 1.00 0.00 O ATOM 67 CB ASP A 5 9.217 2.925 0.898 1.00 0.00 C ATOM 68 CG ASP A 5 9.444 1.702 0.019 1.00 0.00 C ATOM 69 OD1 ASP A 5 8.928 0.638 0.428 1.00 0.00 O ATOM 70 OD2 ASP A 5 10.070 1.868 -1.049 1.00 0.00 O ATOM 0 H ASP A 5 7.603 1.214 1.587 1.00 0.00 H new ATOM 0 HA ASP A 5 7.515 4.118 1.603 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.724 3.789 0.469 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.651 2.758 1.884 1.00 0.00 H new ATOM 74 N VAL A 6 6.408 2.461 -0.932 1.00 0.00 N ATOM 75 CA VAL A 6 6.286 2.410 -2.387 1.00 0.00 C ATOM 76 C VAL A 6 5.480 3.591 -2.946 1.00 0.00 C ATOM 77 O VAL A 6 4.469 4.002 -2.380 1.00 0.00 O ATOM 78 CB VAL A 6 5.789 1.036 -2.874 1.00 0.00 C ATOM 79 CG1 VAL A 6 4.259 0.949 -2.913 1.00 0.00 C ATOM 80 CG2 VAL A 6 6.346 0.714 -4.266 1.00 0.00 C ATOM 0 H VAL A 6 5.917 1.725 -0.424 1.00 0.00 H new ATOM 0 HA VAL A 6 7.288 2.525 -2.801 1.00 0.00 H new ATOM 0 HB VAL A 6 6.154 0.305 -2.153 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.960 -0.039 -3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.859 1.116 -1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.869 1.708 -3.591 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.981 -0.261 -4.587 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.019 1.476 -4.974 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.435 0.699 -4.227 1.00 0.00 H new ATOM 90 N LYS A 7 5.949 4.130 -4.075 1.00 0.00 N ATOM 91 CA LYS A 7 5.416 5.325 -4.706 1.00 0.00 C ATOM 92 C LYS A 7 3.992 5.108 -5.210 1.00 0.00 C ATOM 93 O LYS A 7 3.798 4.622 -6.318 1.00 0.00 O ATOM 94 CB LYS A 7 6.373 5.771 -5.815 1.00 0.00 C ATOM 95 CG LYS A 7 7.668 6.323 -5.190 1.00 0.00 C ATOM 96 CD LYS A 7 8.888 5.895 -6.007 1.00 0.00 C ATOM 97 CE LYS A 7 10.165 6.480 -5.389 1.00 0.00 C ATOM 98 NZ LYS A 7 11.388 5.951 -6.028 1.00 0.00 N ATOM 0 H LYS A 7 6.735 3.728 -4.586 1.00 0.00 H new ATOM 0 HA LYS A 7 5.346 6.125 -3.969 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.603 4.931 -6.470 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.900 6.536 -6.431 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.620 7.411 -5.142 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.766 5.963 -4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.953 4.807 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.784 6.235 -7.037 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.148 7.566 -5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.187 6.254 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.225 6.374 -5.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.419 4.918 -5.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.381 6.189 -7.040 1.00 0.00 H new ATOM 108 N CYS A 8 3.003 5.496 -4.400 1.00 0.00 N ATOM 109 CA CYS A 8 1.604 5.396 -4.809 1.00 0.00 C ATOM 110 C CYS A 8 1.298 6.350 -5.948 1.00 0.00 C ATOM 111 O CYS A 8 1.615 7.537 -5.869 1.00 0.00 O ATOM 112 CB CYS A 8 0.620 5.623 -3.681 1.00 0.00 C ATOM 113 SG CYS A 8 0.060 7.302 -3.274 1.00 0.00 S ATOM 0 H CYS A 8 3.146 5.879 -3.465 1.00 0.00 H new ATOM 0 HA CYS A 8 1.475 4.366 -5.142 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.268 5.032 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.063 5.203 -2.778 1.00 0.00 H new ATOM 117 N PHE A 9 0.617 5.828 -6.962 1.00 0.00 N ATOM 118 CA PHE A 9 -0.278 6.596 -7.807 1.00 0.00 C ATOM 119 C PHE A 9 -1.665 6.660 -7.151 1.00 0.00 C ATOM 120 O PHE A 9 -2.395 7.622 -7.376 1.00 0.00 O ATOM 121 CB PHE A 9 -0.329 5.976 -9.209 1.00 0.00 C ATOM 122 CG PHE A 9 0.930 6.229 -10.019 1.00 0.00 C ATOM 123 CD1 PHE A 9 2.095 5.480 -9.772 1.00 0.00 C ATOM 124 CD2 PHE A 9 0.965 7.284 -10.951 1.00 0.00 C ATOM 125 CE1 PHE A 9 3.291 5.787 -10.441 1.00 0.00 C ATOM 126 CE2 PHE A 9 2.158 7.582 -11.636 1.00 0.00 C ATOM 127 CZ PHE A 9 3.323 6.838 -11.377 1.00 0.00 C ATOM 0 H PHE A 9 0.675 4.843 -7.221 1.00 0.00 H new ATOM 0 HA PHE A 9 0.088 7.617 -7.916 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.486 4.901 -9.119 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.187 6.379 -9.747 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.069 4.665 -9.064 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.075 7.866 -11.141 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.186 5.217 -10.238 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.179 8.382 -12.361 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.241 7.073 -11.895 1.00 0.00 H new ATOM 136 N ALA A 10 -2.039 5.658 -6.341 1.00 0.00 N ATOM 137 CA ALA A 10 -3.332 5.600 -5.663 1.00 0.00 C ATOM 138 C ALA A 10 -3.328 4.471 -4.636 1.00 0.00 C ATOM 139 O ALA A 10 -2.539 3.543 -4.742 1.00 0.00 O ATOM 140 CB ALA A 10 -4.447 5.342 -6.686 1.00 0.00 C ATOM 0 H ALA A 10 -1.440 4.857 -6.139 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.509 6.552 -5.161 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.408 5.300 -6.174 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.462 6.148 -7.419 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.264 4.394 -7.192 1.00 0.00 H new ATOM 146 N SER A 11 -4.241 4.499 -3.662 1.00 0.00 N ATOM 147 CA SER A 11 -4.428 3.441 -2.671 1.00 0.00 C ATOM 148 C SER A 11 -4.463 2.029 -3.261 1.00 0.00 C ATOM 149 O SER A 11 -3.932 1.095 -2.663 1.00 0.00 O ATOM 150 CB SER A 11 -5.734 3.742 -1.939 1.00 0.00 C ATOM 151 OG SER A 11 -5.534 4.927 -1.191 1.00 0.00 O ATOM 0 H SER A 11 -4.886 5.279 -3.539 1.00 0.00 H new ATOM 0 HA SER A 11 -3.568 3.443 -2.001 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.552 3.869 -2.648 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.006 2.915 -1.283 1.00 0.00 H new ATOM 0 HG SER A 11 -6.402 5.327 -0.973 1.00 0.00 H new ATOM 156 N SER A 12 -5.079 1.851 -4.429 1.00 0.00 N ATOM 157 CA SER A 12 -5.167 0.550 -5.062 1.00 0.00 C ATOM 158 C SER A 12 -3.783 -0.063 -5.321 1.00 0.00 C ATOM 159 O SER A 12 -3.626 -1.282 -5.314 1.00 0.00 O ATOM 160 CB SER A 12 -6.006 0.699 -6.336 1.00 0.00 C ATOM 161 OG SER A 12 -5.687 1.927 -6.966 1.00 0.00 O ATOM 0 H SER A 12 -5.526 2.603 -4.954 1.00 0.00 H new ATOM 0 HA SER A 12 -5.659 -0.157 -4.394 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.810 -0.132 -7.013 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.068 0.668 -6.092 1.00 0.00 H new ATOM 0 HG SER A 12 -6.221 2.024 -7.782 1.00 0.00 H new ATOM 166 N GLU A 13 -2.768 0.783 -5.497 1.00 0.00 N ATOM 167 CA GLU A 13 -1.370 0.386 -5.556 1.00 0.00 C ATOM 168 C GLU A 13 -0.968 -0.421 -4.321 1.00 0.00 C ATOM 169 O GLU A 13 -0.287 -1.429 -4.406 1.00 0.00 O ATOM 170 CB GLU A 13 -0.559 1.668 -5.495 1.00 0.00 C ATOM 171 CG GLU A 13 0.896 1.500 -5.949 1.00 0.00 C ATOM 172 CD GLU A 13 1.046 2.000 -7.377 1.00 0.00 C ATOM 173 OE1 GLU A 13 0.751 3.198 -7.570 1.00 0.00 O ATOM 174 OE2 GLU A 13 1.395 1.169 -8.245 1.00 0.00 O ATOM 0 H GLU A 13 -2.904 1.788 -5.605 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.204 -0.210 -6.454 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.040 2.422 -6.119 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.570 2.046 -4.473 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.560 2.055 -5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.188 0.452 -5.888 1.00 0.00 H new ATOM 179 N CYS A 14 -1.345 0.082 -3.146 1.00 0.00 N ATOM 180 CA CYS A 14 -1.013 -0.455 -1.851 1.00 0.00 C ATOM 181 C CYS A 14 -1.714 -1.772 -1.713 1.00 0.00 C ATOM 182 O CYS A 14 -1.223 -2.681 -1.054 1.00 0.00 O ATOM 183 CB CYS A 14 -1.570 0.450 -0.760 1.00 0.00 C ATOM 184 SG CYS A 14 -1.385 2.196 -0.995 1.00 0.00 S ATOM 0 H CYS A 14 -1.921 0.921 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 14 0.069 -0.544 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.632 0.233 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.090 0.182 0.181 1.00 0.00 H new ATOM 188 N TRP A 15 -2.896 -1.847 -2.324 1.00 0.00 N ATOM 189 CA TRP A 15 -3.657 -3.075 -2.307 1.00 0.00 C ATOM 190 C TRP A 15 -2.837 -4.103 -3.072 1.00 0.00 C ATOM 191 O TRP A 15 -2.320 -5.051 -2.484 1.00 0.00 O ATOM 192 CB TRP A 15 -5.057 -2.891 -2.894 1.00 0.00 C ATOM 193 CG TRP A 15 -5.981 -1.912 -2.241 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.690 -1.121 -1.194 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.346 -1.578 -2.626 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.777 -0.329 -0.894 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.830 -0.563 -1.751 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.218 -2.021 -3.643 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.118 -0.020 -1.867 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.507 -1.473 -3.782 1.00 0.00 C ATOM 201 CH2 TRP A 15 -9.962 -0.481 -2.891 1.00 0.00 C ATOM 0 H TRP A 15 -3.335 -1.077 -2.829 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.828 -3.410 -1.284 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.943 -2.595 -3.937 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.548 -3.864 -2.891 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.747 -1.108 -0.668 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.799 0.348 -0.131 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -7.891 -2.792 -4.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.456 0.741 -1.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.152 -1.816 -4.578 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.958 -0.076 -2.995 1.00 0.00 H new ATOM 211 N THR A 16 -2.655 -3.889 -4.375 1.00 0.00 N ATOM 212 CA THR A 16 -1.905 -4.791 -5.223 1.00 0.00 C ATOM 213 C THR A 16 -0.486 -5.025 -4.698 1.00 0.00 C ATOM 214 O THR A 16 0.048 -6.111 -4.911 1.00 0.00 O ATOM 215 CB THR A 16 -1.913 -4.222 -6.644 1.00 0.00 C ATOM 216 OG1 THR A 16 -1.556 -2.861 -6.609 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.297 -4.357 -7.291 1.00 0.00 C ATOM 0 H THR A 16 -3.029 -3.078 -4.867 1.00 0.00 H new ATOM 0 HA THR A 16 -2.376 -5.774 -5.224 1.00 0.00 H new ATOM 0 HB THR A 16 -1.195 -4.788 -7.237 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.077 -2.670 -5.776 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.269 -3.944 -8.299 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.576 -5.410 -7.338 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.031 -3.814 -6.696 1.00 0.00 H new ATOM 225 N ALA A 17 0.122 -4.059 -4.006 1.00 0.00 N ATOM 226 CA ALA A 17 1.435 -4.216 -3.384 1.00 0.00 C ATOM 227 C ALA A 17 1.387 -5.220 -2.235 1.00 0.00 C ATOM 228 O ALA A 17 2.133 -6.200 -2.211 1.00 0.00 O ATOM 229 CB ALA A 17 1.990 -2.857 -2.915 1.00 0.00 C ATOM 0 H ALA A 17 -0.289 -3.137 -3.861 1.00 0.00 H new ATOM 0 HA ALA A 17 2.115 -4.612 -4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.968 -3.002 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.087 -2.189 -3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.309 -2.418 -2.186 1.00 0.00 H new ATOM 235 N CYS A 18 0.490 -4.992 -1.276 1.00 0.00 N ATOM 236 CA CYS A 18 0.334 -5.869 -0.127 1.00 0.00 C ATOM 237 C CYS A 18 -0.035 -7.267 -0.585 1.00 0.00 C ATOM 238 O CYS A 18 0.401 -8.268 -0.015 1.00 0.00 O ATOM 239 CB CYS A 18 -0.756 -5.365 0.812 1.00 0.00 C ATOM 240 SG CYS A 18 -0.375 -5.840 2.520 1.00 0.00 S ATOM 0 H CYS A 18 -0.146 -4.194 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 18 1.285 -5.883 0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.838 -4.281 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.720 -5.779 0.518 1.00 0.00 H new ATOM 244 N LYS A 19 -0.850 -7.321 -1.636 1.00 0.00 N ATOM 245 CA LYS A 19 -1.207 -8.553 -2.282 1.00 0.00 C ATOM 246 C LYS A 19 0.044 -9.235 -2.830 1.00 0.00 C ATOM 247 O LYS A 19 0.302 -10.391 -2.523 1.00 0.00 O ATOM 248 CB LYS A 19 -2.175 -8.220 -3.415 1.00 0.00 C ATOM 249 CG LYS A 19 -3.561 -7.939 -2.894 1.00 0.00 C ATOM 250 CD LYS A 19 -4.609 -7.978 -4.010 1.00 0.00 C ATOM 251 CE LYS A 19 -6.042 -8.017 -3.452 1.00 0.00 C ATOM 252 NZ LYS A 19 -7.044 -8.311 -4.498 1.00 0.00 N ATOM 0 H LYS A 19 -1.278 -6.496 -2.056 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.678 -9.236 -1.575 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.809 -7.353 -3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.212 -9.051 -4.119 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.817 -8.673 -2.130 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.577 -6.960 -2.415 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.492 -7.102 -4.648 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.440 -8.854 -4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.104 -8.773 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.275 -7.059 -2.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.994 -8.327 -4.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.005 -7.576 -5.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.840 -9.237 -4.924 1.00 0.00 H new ATOM 262 N LYS A 20 0.802 -8.496 -3.640 1.00 0.00 N ATOM 263 CA LYS A 20 2.061 -8.952 -4.232 1.00 0.00 C ATOM 264 C LYS A 20 2.923 -9.679 -3.196 1.00 0.00 C ATOM 265 O LYS A 20 3.382 -10.790 -3.444 1.00 0.00 O ATOM 266 CB LYS A 20 2.872 -7.787 -4.841 1.00 0.00 C ATOM 267 CG LYS A 20 3.414 -8.109 -6.240 1.00 0.00 C ATOM 268 CD LYS A 20 2.390 -7.815 -7.349 1.00 0.00 C ATOM 269 CE LYS A 20 2.304 -6.305 -7.637 1.00 0.00 C ATOM 270 NZ LYS A 20 1.409 -6.000 -8.773 1.00 0.00 N ATOM 0 H LYS A 20 0.553 -7.544 -3.909 1.00 0.00 H new ATOM 0 HA LYS A 20 1.795 -9.642 -5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.241 -6.900 -4.896 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.705 -7.545 -4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.317 -7.526 -6.420 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.700 -9.160 -6.283 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.671 -8.346 -8.258 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.410 -8.188 -7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.947 -5.788 -6.747 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.302 -5.921 -7.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.383 -4.972 -8.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.763 -6.471 -9.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.450 -6.342 -8.561 1.00 0.00 H new ATOM 280 N VAL A 21 3.183 -9.024 -2.060 1.00 0.00 N ATOM 281 CA VAL A 21 4.073 -9.483 -1.050 1.00 0.00 C ATOM 282 C VAL A 21 3.399 -10.577 -0.226 1.00 0.00 C ATOM 283 O VAL A 21 3.919 -11.683 -0.124 1.00 0.00 O ATOM 284 CB VAL A 21 4.369 -8.219 -0.240 1.00 0.00 C ATOM 285 CG1 VAL A 21 5.221 -8.568 0.945 1.00 0.00 C ATOM 286 CG2 VAL A 21 5.135 -7.185 -1.069 1.00 0.00 C ATOM 0 H VAL A 21 2.751 -8.128 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 21 4.990 -9.936 -1.427 1.00 0.00 H new ATOM 0 HB VAL A 21 3.411 -7.800 0.068 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.431 -7.666 1.521 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.694 -9.285 1.574 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.159 -9.006 0.603 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.327 -6.301 -0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.082 -7.612 -1.398 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.542 -6.904 -1.939 1.00 0.00 H new ATOM 296 N THR A 22 2.278 -10.236 0.420 1.00 0.00 N ATOM 297 CA THR A 22 1.670 -11.076 1.439 1.00 0.00 C ATOM 298 C THR A 22 0.438 -11.815 0.911 1.00 0.00 C ATOM 299 O THR A 22 0.212 -12.970 1.263 1.00 0.00 O ATOM 300 CB THR A 22 1.301 -10.268 2.694 1.00 0.00 C ATOM 301 OG1 THR A 22 0.224 -9.387 2.448 1.00 0.00 O ATOM 302 CG2 THR A 22 2.466 -9.456 3.256 1.00 0.00 C ATOM 0 H THR A 22 1.772 -9.368 0.245 1.00 0.00 H new ATOM 0 HA THR A 22 2.420 -11.818 1.714 1.00 0.00 H new ATOM 0 HB THR A 22 1.015 -11.016 3.433 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.308 -9.011 1.547 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.136 -8.910 4.140 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.280 -10.128 3.527 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.814 -8.749 2.502 1.00 0.00 H new ATOM 310 N GLY A 23 -0.397 -11.113 0.139 1.00 0.00 N ATOM 311 CA GLY A 23 -1.753 -11.530 -0.208 1.00 0.00 C ATOM 312 C GLY A 23 -2.801 -10.642 0.479 1.00 0.00 C ATOM 313 O GLY A 23 -3.965 -10.617 0.073 1.00 0.00 O ATOM 0 H GLY A 23 -0.139 -10.216 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.885 -11.483 -1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.903 -12.569 0.087 1.00 0.00 H new ATOM 317 N SER A 24 -2.397 -9.891 1.505 1.00 0.00 N ATOM 318 CA SER A 24 -3.297 -9.234 2.447 1.00 0.00 C ATOM 319 C SER A 24 -3.795 -7.914 1.871 1.00 0.00 C ATOM 320 O SER A 24 -3.462 -6.845 2.366 1.00 0.00 O ATOM 321 CB SER A 24 -2.577 -9.008 3.785 1.00 0.00 C ATOM 322 OG SER A 24 -1.830 -10.153 4.143 1.00 0.00 O ATOM 0 H SER A 24 -1.412 -9.720 1.706 1.00 0.00 H new ATOM 0 HA SER A 24 -4.161 -9.875 2.621 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.916 -8.145 3.708 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.306 -8.783 4.564 1.00 0.00 H new ATOM 0 HG SER A 24 -1.001 -10.179 3.621 1.00 0.00 H new ATOM 327 N GLY A 25 -4.563 -7.986 0.790 1.00 0.00 N ATOM 328 CA GLY A 25 -4.673 -6.888 -0.154 1.00 0.00 C ATOM 329 C GLY A 25 -5.499 -5.660 0.265 1.00 0.00 C ATOM 330 O GLY A 25 -6.161 -5.083 -0.593 1.00 0.00 O ATOM 0 H GLY A 25 -5.123 -8.803 0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.665 -6.548 -0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.102 -7.281 -1.076 1.00 0.00 H new ATOM 334 N GLN A 26 -5.502 -5.263 1.542 1.00 0.00 N ATOM 335 CA GLN A 26 -6.281 -4.162 2.086 1.00 0.00 C ATOM 336 C GLN A 26 -5.338 -3.050 2.545 1.00 0.00 C ATOM 337 O GLN A 26 -4.454 -3.311 3.358 1.00 0.00 O ATOM 338 CB GLN A 26 -7.080 -4.678 3.281 1.00 0.00 C ATOM 339 CG GLN A 26 -7.898 -5.908 2.889 1.00 0.00 C ATOM 340 CD GLN A 26 -8.900 -6.308 3.968 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.873 -5.795 5.084 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.803 -7.231 3.648 1.00 0.00 N ATOM 0 H GLN A 26 -4.933 -5.726 2.251 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.956 -3.768 1.326 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.403 -4.930 4.097 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.744 -3.895 3.648 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.430 -5.706 1.960 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.224 -6.743 2.695 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.804 -7.641 2.714 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.494 -7.528 4.336 1.00 0.00 H new ATOM 349 N GLY A 27 -5.505 -1.817 2.065 1.00 0.00 N ATOM 350 CA GLY A 27 -4.578 -0.750 2.407 1.00 0.00 C ATOM 351 C GLY A 27 -5.066 0.617 1.946 1.00 0.00 C ATOM 352 O GLY A 27 -6.218 0.762 1.536 1.00 0.00 O ATOM 0 H GLY A 27 -6.266 -1.539 1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.430 -0.734 3.487 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.608 -0.957 1.955 1.00 0.00 H new ATOM 356 N LYS A 28 -4.188 1.620 1.993 1.00 0.00 N ATOM 357 CA LYS A 28 -4.452 2.968 1.510 1.00 0.00 C ATOM 358 C LYS A 28 -3.112 3.644 1.272 1.00 0.00 C ATOM 359 O LYS A 28 -2.169 3.407 2.028 1.00 0.00 O ATOM 360 CB LYS A 28 -5.298 3.747 2.532 1.00 0.00 C ATOM 361 CG LYS A 28 -5.825 5.067 1.955 1.00 0.00 C ATOM 362 CD LYS A 28 -6.476 5.936 3.038 1.00 0.00 C ATOM 363 CE LYS A 28 -6.968 7.249 2.411 1.00 0.00 C ATOM 364 NZ LYS A 28 -7.546 8.168 3.415 1.00 0.00 N ATOM 0 H LYS A 28 -3.250 1.510 2.379 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.020 2.940 0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.138 3.130 2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.697 3.953 3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.005 5.616 1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.552 4.857 1.170 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.310 5.403 3.495 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.759 6.145 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.137 7.742 1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.717 7.028 1.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.864 9.040 2.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.356 7.710 3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.825 8.402 4.127 1.00 0.00 H new ATOM 374 N CYS A 29 -3.011 4.448 0.208 1.00 0.00 N ATOM 375 CA CYS A 29 -1.760 5.120 -0.090 1.00 0.00 C ATOM 376 C CYS A 29 -1.724 6.426 0.692 1.00 0.00 C ATOM 377 O CYS A 29 -2.765 6.945 1.097 1.00 0.00 O ATOM 378 CB CYS A 29 -1.503 5.354 -1.585 1.00 0.00 C ATOM 379 SG CYS A 29 -1.779 6.975 -2.318 1.00 0.00 S ATOM 0 H CYS A 29 -3.770 4.642 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.950 4.459 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.464 5.086 -1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.122 4.644 -2.133 1.00 0.00 H new ATOM 383 N GLN A 30 -0.521 6.943 0.920 1.00 0.00 N ATOM 384 CA GLN A 30 -0.296 8.205 1.586 1.00 0.00 C ATOM 385 C GLN A 30 0.781 8.901 0.776 1.00 0.00 C ATOM 386 O GLN A 30 1.857 8.340 0.621 1.00 0.00 O ATOM 387 CB GLN A 30 0.213 7.938 3.007 1.00 0.00 C ATOM 388 CG GLN A 30 -0.056 9.112 3.955 1.00 0.00 C ATOM 389 CD GLN A 30 0.543 8.850 5.338 1.00 0.00 C ATOM 390 OE1 GLN A 30 0.070 7.992 6.085 1.00 0.00 O ATOM 391 NE2 GLN A 30 1.593 9.580 5.699 1.00 0.00 N ATOM 0 H GLN A 30 0.341 6.478 0.636 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.202 8.807 1.656 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.266 7.041 3.399 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.284 7.739 2.975 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.369 10.025 3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.130 9.272 4.045 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.967 10.285 5.063 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.025 9.436 6.612 1.00 0.00 H new ATOM 398 N ASN A 31 0.534 10.114 0.290 1.00 0.00 N ATOM 399 CA ASN A 31 1.576 10.959 -0.255 1.00 0.00 C ATOM 400 C ASN A 31 2.102 10.356 -1.567 1.00 0.00 C ATOM 401 O ASN A 31 1.495 10.571 -2.612 1.00 0.00 O ATOM 402 CB ASN A 31 2.617 11.207 0.853 1.00 0.00 C ATOM 403 CG ASN A 31 3.610 12.282 0.435 1.00 0.00 C ATOM 404 OD1 ASN A 31 3.286 13.463 0.426 1.00 0.00 O ATOM 405 ND2 ASN A 31 4.829 11.881 0.086 1.00 0.00 N ATOM 0 H ASN A 31 -0.396 10.533 0.266 1.00 0.00 H new ATOM 0 HA ASN A 31 1.215 11.945 -0.548 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.112 11.510 1.770 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.148 10.281 1.072 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.528 12.566 -0.201 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.064 10.889 0.105 1.00 0.00 H new ATOM 411 N ASN A 32 3.161 9.547 -1.494 1.00 0.00 N ATOM 412 CA ASN A 32 3.603 8.563 -2.485 1.00 0.00 C ATOM 413 C ASN A 32 4.391 7.513 -1.702 1.00 0.00 C ATOM 414 O ASN A 32 5.574 7.275 -1.938 1.00 0.00 O ATOM 415 CB ASN A 32 4.455 9.139 -3.623 1.00 0.00 C ATOM 416 CG ASN A 32 3.836 10.290 -4.336 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.199 11.448 -4.155 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.822 9.979 -5.090 1.00 0.00 N ATOM 0 H ASN A 32 3.777 9.564 -0.681 1.00 0.00 H new ATOM 0 HA ASN A 32 2.729 8.154 -2.992 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.416 9.454 -3.217 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.658 8.348 -4.344 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.292 10.713 -5.560 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.557 9.001 -5.211 1.00 0.00 H new ATOM 424 N GLN A 33 3.707 6.945 -0.724 1.00 0.00 N ATOM 425 CA GLN A 33 4.072 5.872 0.173 1.00 0.00 C ATOM 426 C GLN A 33 2.752 5.121 0.371 1.00 0.00 C ATOM 427 O GLN A 33 1.717 5.573 -0.130 1.00 0.00 O ATOM 428 CB GLN A 33 4.596 6.457 1.494 1.00 0.00 C ATOM 429 CG GLN A 33 6.032 6.996 1.398 1.00 0.00 C ATOM 430 CD GLN A 33 6.172 8.422 0.863 1.00 0.00 C ATOM 431 OE1 GLN A 33 5.200 9.127 0.600 1.00 0.00 O ATOM 432 NE2 GLN A 33 7.409 8.889 0.726 1.00 0.00 N ATOM 0 H GLN A 33 2.763 7.271 -0.518 1.00 0.00 H new ATOM 0 HA GLN A 33 4.864 5.224 -0.204 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.935 7.262 1.813 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.556 5.687 2.265 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.483 6.954 2.389 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.608 6.329 0.757 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.207 8.293 0.948 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.561 9.843 0.399 1.00 0.00 H new ATOM 439 N CYS A 34 2.726 3.993 1.085 1.00 0.00 N ATOM 440 CA CYS A 34 1.502 3.215 1.157 1.00 0.00 C ATOM 441 C CYS A 34 1.415 2.484 2.469 1.00 0.00 C ATOM 442 O CYS A 34 2.411 2.363 3.174 1.00 0.00 O ATOM 443 CB CYS A 34 1.474 2.225 -0.005 1.00 0.00 C ATOM 444 SG CYS A 34 0.567 2.496 -1.531 1.00 0.00 S ATOM 0 H CYS A 34 3.517 3.612 1.605 1.00 0.00 H new ATOM 0 HA CYS A 34 0.645 3.884 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.513 2.063 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.107 1.284 0.405 1.00 0.00 H new ATOM 448 N ARG A 35 0.208 2.044 2.826 1.00 0.00 N ATOM 449 CA ARG A 35 -0.053 1.412 4.103 1.00 0.00 C ATOM 450 C ARG A 35 -0.997 0.252 3.884 1.00 0.00 C ATOM 451 O ARG A 35 -1.788 0.272 2.941 1.00 0.00 O ATOM 452 CB ARG A 35 -0.604 2.431 5.114 1.00 0.00 C ATOM 453 CG ARG A 35 0.419 3.562 5.218 1.00 0.00 C ATOM 454 CD ARG A 35 0.062 4.747 6.101 1.00 0.00 C ATOM 455 NE ARG A 35 0.265 4.351 7.477 1.00 0.00 N ATOM 456 CZ ARG A 35 0.358 5.182 8.529 1.00 0.00 C ATOM 457 NH1 ARG A 35 0.208 6.503 8.358 1.00 0.00 N ATOM 458 NH2 ARG A 35 0.608 4.686 9.745 1.00 0.00 N ATOM 0 H ARG A 35 -0.615 2.120 2.228 1.00 0.00 H new ATOM 0 HA ARG A 35 0.874 1.029 4.529 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.570 2.815 4.786 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.760 1.963 6.086 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.354 3.138 5.584 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.611 3.936 4.213 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.685 5.607 5.855 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.974 5.046 5.938 1.00 0.00 H new ATOM 0 HE ARG A 35 0.345 3.352 7.666 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.023 6.879 7.428 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.279 7.132 9.158 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.727 3.681 9.871 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.680 5.313 10.547 1.00 0.00 H new ATOM 469 N CYS A 36 -0.876 -0.759 4.744 1.00 0.00 N ATOM 470 CA CYS A 36 -1.599 -2.023 4.599 1.00 0.00 C ATOM 471 C CYS A 36 -2.137 -2.485 5.948 1.00 0.00 C ATOM 472 O CYS A 36 -1.525 -2.205 6.978 1.00 0.00 O ATOM 473 CB CYS A 36 -0.737 -3.102 3.931 1.00 0.00 C ATOM 474 SG CYS A 36 -1.633 -4.658 3.679 1.00 0.00 S ATOM 0 H CYS A 36 -0.271 -0.724 5.565 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.447 -1.851 3.937 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.381 -2.733 2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.143 -3.290 4.546 1.00 0.00 H new ATOM 478 N TYR A 37 -3.294 -3.147 5.934 1.00 0.00 N ATOM 479 CA TYR A 37 -4.087 -3.530 7.089 1.00 0.00 C ATOM 480 C TYR A 37 -4.548 -4.981 6.929 1.00 0.00 C ATOM 481 O TYR A 37 -4.525 -5.528 5.826 1.00 0.00 O ATOM 482 CB TYR A 37 -5.282 -2.573 7.170 1.00 0.00 C ATOM 483 CG TYR A 37 -6.292 -2.893 8.254 1.00 0.00 C ATOM 484 CD1 TYR A 37 -6.033 -2.529 9.586 1.00 0.00 C ATOM 485 CD2 TYR A 37 -7.516 -3.503 7.917 1.00 0.00 C ATOM 486 CE1 TYR A 37 -7.005 -2.752 10.578 1.00 0.00 C ATOM 487 CE2 TYR A 37 -8.490 -3.721 8.909 1.00 0.00 C ATOM 488 CZ TYR A 37 -8.234 -3.339 10.239 1.00 0.00 C ATOM 489 OH TYR A 37 -9.183 -3.519 11.199 1.00 0.00 O ATOM 0 H TYR A 37 -3.724 -3.446 5.059 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.506 -3.465 8.009 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.907 -1.562 7.332 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.793 -2.573 6.207 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.087 -2.078 9.848 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.707 -3.803 6.897 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -6.805 -2.471 11.602 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.432 -4.181 8.650 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.976 -3.936 10.801 1.00 0.00 H new TER 498 TYR A 37