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 24 SER OG : rot 151:sc= 0.943 USER MOD Set 1.2: A 37 TYR OH : rot -15:sc= 1.06 USER MOD Single : A 1 PHE N :NH3+ -177:sc= 1.24 (180deg=1.23) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 37:sc= 0.691 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0758 USER MOD Single : A 16 THR OG1 : rot 26:sc= 1.22 USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= 1.21 (180deg=1.09) USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= -0.12 (180deg=-0.985) USER MOD Single : A 22 THR OG1 : rot -48:sc= 1.99 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.284 K(o=0.28,f=-7.8!) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-3.7!) USER MOD Single : A 32 ASN : amide:sc= 0.832 K(o=0.83,f=-1.6) USER MOD Single : A 33 GLN : amide:sc= 2.06 K(o=2.1,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.833 -0.637 9.492 1.00 0.00 N ATOM 2 CA PHE A 1 -0.087 -1.680 10.177 1.00 0.00 C ATOM 3 C PHE A 1 1.173 -2.005 9.377 1.00 0.00 C ATOM 4 O PHE A 1 2.297 -1.752 9.805 1.00 0.00 O ATOM 5 CB PHE A 1 -1.005 -2.894 10.375 1.00 0.00 C ATOM 6 CG PHE A 1 -0.511 -3.881 11.419 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.590 -4.718 11.148 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.091 -3.889 12.704 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.123 -5.533 12.163 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.569 -4.720 13.712 1.00 0.00 C ATOM 11 CZ PHE A 1 0.543 -5.535 13.445 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.665 -0.376 10.058 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.226 0.198 9.365 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.142 -0.985 8.562 1.00 0.00 H new ATOM 0 HA PHE A 1 0.240 -1.354 11.164 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.996 -2.543 10.662 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.114 -3.413 9.423 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.025 -4.734 10.160 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.939 -3.255 12.915 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.979 -6.159 11.958 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.024 -4.731 14.692 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.953 -6.163 14.223 1.00 0.00 H new ATOM 20 N GLY A 2 0.957 -2.516 8.170 1.00 0.00 N ATOM 21 CA GLY A 2 1.910 -2.431 7.084 1.00 0.00 C ATOM 22 C GLY A 2 2.192 -0.960 6.827 1.00 0.00 C ATOM 23 O GLY A 2 1.233 -0.219 6.651 1.00 0.00 O ATOM 0 H GLY A 2 0.099 -3.008 7.921 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.830 -2.957 7.341 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.511 -2.906 6.188 1.00 0.00 H new ATOM 27 N LEU A 3 3.461 -0.538 6.780 1.00 0.00 N ATOM 28 CA LEU A 3 3.842 0.780 6.310 1.00 0.00 C ATOM 29 C LEU A 3 5.079 0.661 5.436 1.00 0.00 C ATOM 30 O LEU A 3 6.028 -0.029 5.802 1.00 0.00 O ATOM 31 CB LEU A 3 3.969 1.801 7.453 1.00 0.00 C ATOM 32 CG LEU A 3 5.166 1.592 8.392 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.405 2.880 9.187 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.955 0.438 9.381 1.00 0.00 C ATOM 0 H LEU A 3 4.251 -1.113 7.071 1.00 0.00 H new ATOM 0 HA LEU A 3 3.043 1.187 5.690 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.038 2.799 7.020 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.055 1.773 8.046 1.00 0.00 H new ATOM 0 HG LEU A 3 6.024 1.339 7.770 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.253 2.742 9.857 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.616 3.699 8.499 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.516 3.117 9.771 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.834 0.339 10.018 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.081 0.644 9.999 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.800 -0.490 8.830 1.00 0.00 H new ATOM 45 N ILE A 4 4.988 1.193 4.216 1.00 0.00 N ATOM 46 CA ILE A 4 5.814 0.812 3.117 1.00 0.00 C ATOM 47 C ILE A 4 6.040 2.086 2.298 1.00 0.00 C ATOM 48 O ILE A 4 5.224 3.011 2.341 1.00 0.00 O ATOM 49 CB ILE A 4 5.046 -0.300 2.371 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.085 0.206 1.297 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.194 -1.199 3.304 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.262 -0.594 0.024 1.00 0.00 C ATOM 0 H ILE A 4 4.312 1.920 3.980 1.00 0.00 H new ATOM 0 HA ILE A 4 6.794 0.413 3.378 1.00 0.00 H new ATOM 0 HB ILE A 4 5.860 -0.864 1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.057 0.122 1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.269 1.262 1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.683 -1.957 2.711 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.843 -1.685 4.033 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.457 -0.588 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.573 -0.226 -0.736 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.286 -0.488 -0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.055 -1.645 0.223 1.00 0.00 H new ATOM 63 N ASP A 5 7.109 2.112 1.508 1.00 0.00 N ATOM 64 CA ASP A 5 7.572 3.316 0.836 1.00 0.00 C ATOM 65 C ASP A 5 7.530 3.140 -0.678 1.00 0.00 C ATOM 66 O ASP A 5 8.354 3.703 -1.397 1.00 0.00 O ATOM 67 CB ASP A 5 8.968 3.671 1.366 1.00 0.00 C ATOM 68 CG ASP A 5 8.880 4.292 2.749 1.00 0.00 C ATOM 69 OD1 ASP A 5 8.879 3.516 3.725 1.00 0.00 O ATOM 70 OD2 ASP A 5 8.776 5.539 2.802 1.00 0.00 O ATOM 0 H ASP A 5 7.681 1.290 1.316 1.00 0.00 H new ATOM 0 HA ASP A 5 6.909 4.153 1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.586 2.774 1.404 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.456 4.365 0.682 1.00 0.00 H new ATOM 74 N VAL A 6 6.558 2.375 -1.186 1.00 0.00 N ATOM 75 CA VAL A 6 6.348 2.347 -2.626 1.00 0.00 C ATOM 76 C VAL A 6 5.595 3.617 -3.025 1.00 0.00 C ATOM 77 O VAL A 6 4.561 3.936 -2.445 1.00 0.00 O ATOM 78 CB VAL A 6 5.674 1.044 -3.097 1.00 0.00 C ATOM 79 CG1 VAL A 6 4.146 1.070 -2.995 1.00 0.00 C ATOM 80 CG2 VAL A 6 6.063 0.740 -4.551 1.00 0.00 C ATOM 0 H VAL A 6 5.927 1.788 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 6 7.308 2.342 -3.143 1.00 0.00 H new ATOM 0 HB VAL A 6 6.033 0.266 -2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.742 0.120 -3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.853 1.230 -1.957 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.754 1.879 -3.611 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.580 -0.183 -4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.741 1.560 -5.193 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.145 0.627 -4.622 1.00 0.00 H new ATOM 90 N LYS A 7 6.148 4.335 -4.002 1.00 0.00 N ATOM 91 CA LYS A 7 5.528 5.472 -4.664 1.00 0.00 C ATOM 92 C LYS A 7 4.056 5.189 -4.996 1.00 0.00 C ATOM 93 O LYS A 7 3.767 4.474 -5.952 1.00 0.00 O ATOM 94 CB LYS A 7 6.359 5.849 -5.907 1.00 0.00 C ATOM 95 CG LYS A 7 6.676 4.698 -6.876 1.00 0.00 C ATOM 96 CD LYS A 7 7.550 5.234 -8.014 1.00 0.00 C ATOM 97 CE LYS A 7 7.871 4.116 -9.015 1.00 0.00 C ATOM 98 NZ LYS A 7 8.756 4.585 -10.104 1.00 0.00 N ATOM 0 H LYS A 7 7.078 4.128 -4.365 1.00 0.00 H new ATOM 0 HA LYS A 7 5.520 6.329 -3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.825 6.624 -6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.300 6.286 -5.573 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.192 3.894 -6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.754 4.277 -7.276 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.036 6.049 -8.523 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.475 5.644 -7.608 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.348 3.287 -8.492 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.944 3.733 -9.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.948 3.799 -10.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.291 5.359 -10.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.652 4.927 -9.701 1.00 0.00 H new ATOM 108 N CYS A 8 3.117 5.718 -4.206 1.00 0.00 N ATOM 109 CA CYS A 8 1.705 5.511 -4.530 1.00 0.00 C ATOM 110 C CYS A 8 1.338 6.267 -5.793 1.00 0.00 C ATOM 111 O CYS A 8 1.620 7.456 -5.895 1.00 0.00 O ATOM 112 CB CYS A 8 0.757 5.892 -3.411 1.00 0.00 C ATOM 113 SG CYS A 8 -0.346 7.318 -3.590 1.00 0.00 S ATOM 0 H CYS A 8 3.298 6.272 -3.369 1.00 0.00 H new ATOM 0 HA CYS A 8 1.588 4.438 -4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.130 5.023 -3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.362 6.062 -2.520 1.00 0.00 H new ATOM 117 N PHE A 9 0.637 5.618 -6.714 1.00 0.00 N ATOM 118 CA PHE A 9 -0.145 6.347 -7.700 1.00 0.00 C ATOM 119 C PHE A 9 -1.614 6.416 -7.272 1.00 0.00 C ATOM 120 O PHE A 9 -2.391 7.132 -7.900 1.00 0.00 O ATOM 121 CB PHE A 9 0.024 5.698 -9.079 1.00 0.00 C ATOM 122 CG PHE A 9 1.442 5.780 -9.619 1.00 0.00 C ATOM 123 CD1 PHE A 9 1.904 6.976 -10.202 1.00 0.00 C ATOM 124 CD2 PHE A 9 2.309 4.675 -9.519 1.00 0.00 C ATOM 125 CE1 PHE A 9 3.213 7.052 -10.710 1.00 0.00 C ATOM 126 CE2 PHE A 9 3.616 4.750 -10.031 1.00 0.00 C ATOM 127 CZ PHE A 9 4.066 5.936 -10.636 1.00 0.00 C ATOM 0 H PHE A 9 0.594 4.602 -6.798 1.00 0.00 H new ATOM 0 HA PHE A 9 0.218 7.373 -7.768 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.273 4.651 -9.018 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.653 6.180 -9.784 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.252 7.835 -10.259 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.968 3.766 -9.047 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.564 7.970 -11.158 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.274 3.897 -9.959 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.065 5.990 -11.043 1.00 0.00 H new ATOM 136 N ALA A 10 -1.996 5.696 -6.210 1.00 0.00 N ATOM 137 CA ALA A 10 -3.356 5.588 -5.686 1.00 0.00 C ATOM 138 C ALA A 10 -3.316 4.589 -4.533 1.00 0.00 C ATOM 139 O ALA A 10 -2.347 3.851 -4.401 1.00 0.00 O ATOM 140 CB ALA A 10 -4.329 5.090 -6.766 1.00 0.00 C ATOM 0 H ALA A 10 -1.329 5.147 -5.668 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.706 6.566 -5.355 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.333 5.020 -6.347 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.333 5.789 -7.602 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.012 4.108 -7.116 1.00 0.00 H new ATOM 146 N SER A 11 -4.367 4.525 -3.714 1.00 0.00 N ATOM 147 CA SER A 11 -4.491 3.502 -2.678 1.00 0.00 C ATOM 148 C SER A 11 -4.531 2.090 -3.267 1.00 0.00 C ATOM 149 O SER A 11 -4.000 1.158 -2.671 1.00 0.00 O ATOM 150 CB SER A 11 -5.749 3.785 -1.852 1.00 0.00 C ATOM 151 OG SER A 11 -5.491 4.886 -0.996 1.00 0.00 O ATOM 0 H SER A 11 -5.151 5.177 -3.750 1.00 0.00 H new ATOM 0 HA SER A 11 -3.610 3.546 -2.038 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.591 4.006 -2.508 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.023 2.907 -1.267 1.00 0.00 H new ATOM 0 HG SER A 11 -4.925 5.537 -1.462 1.00 0.00 H new ATOM 156 N SER A 12 -5.147 1.913 -4.435 1.00 0.00 N ATOM 157 CA SER A 12 -5.252 0.607 -5.057 1.00 0.00 C ATOM 158 C SER A 12 -3.871 -0.007 -5.318 1.00 0.00 C ATOM 159 O SER A 12 -3.690 -1.214 -5.190 1.00 0.00 O ATOM 160 CB SER A 12 -6.101 0.747 -6.323 1.00 0.00 C ATOM 161 OG SER A 12 -5.780 1.970 -6.971 1.00 0.00 O ATOM 0 H SER A 12 -5.581 2.667 -4.967 1.00 0.00 H new ATOM 0 HA SER A 12 -5.747 -0.093 -4.384 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.916 -0.092 -6.993 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.161 0.724 -6.068 1.00 0.00 H new ATOM 0 HG SER A 12 -6.321 2.062 -7.783 1.00 0.00 H new ATOM 166 N GLU A 13 -2.881 0.842 -5.604 1.00 0.00 N ATOM 167 CA GLU A 13 -1.476 0.468 -5.658 1.00 0.00 C ATOM 168 C GLU A 13 -1.096 -0.420 -4.473 1.00 0.00 C ATOM 169 O GLU A 13 -0.515 -1.488 -4.628 1.00 0.00 O ATOM 170 CB GLU A 13 -0.666 1.752 -5.509 1.00 0.00 C ATOM 171 CG GLU A 13 0.810 1.567 -5.884 1.00 0.00 C ATOM 172 CD GLU A 13 0.983 1.498 -7.396 1.00 0.00 C ATOM 173 OE1 GLU A 13 0.351 2.347 -8.060 1.00 0.00 O ATOM 174 OE2 GLU A 13 1.734 0.608 -7.848 1.00 0.00 O ATOM 0 H GLU A 13 -3.043 1.828 -5.808 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.285 -0.063 -6.591 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.102 2.527 -6.139 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.734 2.102 -4.479 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.397 2.394 -5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.193 0.654 -5.428 1.00 0.00 H new ATOM 179 N CYS A 14 -1.416 0.071 -3.274 1.00 0.00 N ATOM 180 CA CYS A 14 -1.059 -0.457 -1.983 1.00 0.00 C ATOM 181 C CYS A 14 -1.758 -1.772 -1.796 1.00 0.00 C ATOM 182 O CYS A 14 -1.266 -2.647 -1.093 1.00 0.00 O ATOM 183 CB CYS A 14 -1.593 0.469 -0.899 1.00 0.00 C ATOM 184 SG CYS A 14 -1.369 2.220 -1.134 1.00 0.00 S ATOM 0 H CYS A 14 -1.978 0.918 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 14 0.025 -0.558 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.660 0.278 -0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.120 0.192 0.043 1.00 0.00 H new ATOM 188 N TRP A 15 -2.934 -1.879 -2.411 1.00 0.00 N ATOM 189 CA TRP A 15 -3.678 -3.121 -2.364 1.00 0.00 C ATOM 190 C TRP A 15 -2.835 -4.142 -3.106 1.00 0.00 C ATOM 191 O TRP A 15 -2.291 -5.060 -2.497 1.00 0.00 O ATOM 192 CB TRP A 15 -5.079 -2.974 -2.964 1.00 0.00 C ATOM 193 CG TRP A 15 -6.017 -2.000 -2.329 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.733 -1.177 -1.304 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.388 -1.703 -2.708 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.829 -0.397 -1.019 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.883 -0.666 -1.866 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.264 -2.205 -3.690 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.180 -0.150 -1.993 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.556 -1.672 -3.854 1.00 0.00 C ATOM 201 CH2 TRP A 15 -10.019 -0.652 -3.001 1.00 0.00 C ATOM 0 H TRP A 15 -3.381 -1.129 -2.938 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.851 -3.437 -1.335 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.966 -2.694 -4.011 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.554 -3.955 -2.946 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.788 -1.135 -0.784 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.859 0.296 -0.272 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -7.938 -3.013 -4.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.529 0.623 -1.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.196 -2.047 -4.639 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.017 -0.257 -3.122 1.00 0.00 H new ATOM 211 N THR A 16 -2.654 -3.943 -4.412 1.00 0.00 N ATOM 212 CA THR A 16 -1.858 -4.822 -5.240 1.00 0.00 C ATOM 213 C THR A 16 -0.443 -5.009 -4.675 1.00 0.00 C ATOM 214 O THR A 16 0.130 -6.080 -4.828 1.00 0.00 O ATOM 215 CB THR A 16 -1.855 -4.253 -6.663 1.00 0.00 C ATOM 216 OG1 THR A 16 -1.724 -2.847 -6.656 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.180 -4.567 -7.365 1.00 0.00 C ATOM 0 H THR A 16 -3.063 -3.159 -4.920 1.00 0.00 H new ATOM 0 HA THR A 16 -2.293 -5.821 -5.254 1.00 0.00 H new ATOM 0 HB THR A 16 -1.012 -4.710 -7.181 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.263 -2.566 -5.839 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.163 -4.157 -8.375 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.318 -5.647 -7.415 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.003 -4.121 -6.806 1.00 0.00 H new ATOM 225 N ALA A 17 0.129 -4.011 -3.996 1.00 0.00 N ATOM 226 CA ALA A 17 1.429 -4.152 -3.353 1.00 0.00 C ATOM 227 C ALA A 17 1.355 -5.172 -2.219 1.00 0.00 C ATOM 228 O ALA A 17 2.103 -6.149 -2.206 1.00 0.00 O ATOM 229 CB ALA A 17 1.939 -2.794 -2.861 1.00 0.00 C ATOM 0 H ALA A 17 -0.296 -3.091 -3.880 1.00 0.00 H new ATOM 0 HA ALA A 17 2.145 -4.523 -4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.911 -2.921 -2.384 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.036 -2.114 -3.707 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.233 -2.379 -2.141 1.00 0.00 H new ATOM 235 N CYS A 18 0.434 -4.970 -1.273 1.00 0.00 N ATOM 236 CA CYS A 18 0.278 -5.883 -0.151 1.00 0.00 C ATOM 237 C CYS A 18 -0.086 -7.274 -0.655 1.00 0.00 C ATOM 238 O CYS A 18 0.272 -8.278 -0.049 1.00 0.00 O ATOM 239 CB CYS A 18 -0.776 -5.420 0.867 1.00 0.00 C ATOM 240 SG CYS A 18 -0.267 -5.869 2.552 1.00 0.00 S ATOM 0 H CYS A 18 -0.212 -4.181 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 18 1.238 -5.902 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.910 -4.341 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.739 -5.877 0.637 1.00 0.00 H new ATOM 244 N LYS A 19 -0.811 -7.349 -1.771 1.00 0.00 N ATOM 245 CA LYS A 19 -1.126 -8.604 -2.408 1.00 0.00 C ATOM 246 C LYS A 19 0.135 -9.276 -2.944 1.00 0.00 C ATOM 247 O LYS A 19 0.409 -10.435 -2.661 1.00 0.00 O ATOM 248 CB LYS A 19 -2.102 -8.326 -3.544 1.00 0.00 C ATOM 249 CG LYS A 19 -3.470 -8.033 -2.984 1.00 0.00 C ATOM 250 CD LYS A 19 -4.623 -8.241 -3.972 1.00 0.00 C ATOM 251 CE LYS A 19 -4.929 -9.721 -4.282 1.00 0.00 C ATOM 252 NZ LYS A 19 -5.359 -10.494 -3.094 1.00 0.00 N ATOM 0 H LYS A 19 -1.192 -6.533 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.574 -9.283 -1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.753 -7.480 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.150 -9.185 -4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.636 -8.669 -2.114 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.491 -7.001 -2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.521 -7.772 -3.569 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.386 -7.727 -4.904 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.709 -9.772 -5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.040 -10.187 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.741 -11.413 -3.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.544 -10.648 -2.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.094 -9.965 -2.583 1.00 0.00 H new ATOM 262 N LYS A 20 0.886 -8.530 -3.743 1.00 0.00 N ATOM 263 CA LYS A 20 2.134 -8.994 -4.331 1.00 0.00 C ATOM 264 C LYS A 20 3.099 -9.512 -3.258 1.00 0.00 C ATOM 265 O LYS A 20 3.784 -10.502 -3.499 1.00 0.00 O ATOM 266 CB LYS A 20 2.757 -7.896 -5.204 1.00 0.00 C ATOM 267 CG LYS A 20 2.018 -7.807 -6.550 1.00 0.00 C ATOM 268 CD LYS A 20 2.216 -6.491 -7.319 1.00 0.00 C ATOM 269 CE LYS A 20 3.676 -6.175 -7.681 1.00 0.00 C ATOM 270 NZ LYS A 20 4.424 -5.591 -6.548 1.00 0.00 N ATOM 0 H LYS A 20 0.642 -7.574 -4.004 1.00 0.00 H new ATOM 0 HA LYS A 20 1.918 -9.841 -4.982 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.705 -6.937 -4.688 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.812 -8.110 -5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.347 -8.632 -7.182 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.952 -7.948 -6.371 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.628 -6.529 -8.236 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.819 -5.672 -6.720 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.172 -7.089 -8.008 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.697 -5.482 -8.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.128 -4.915 -6.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.764 -5.098 -5.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.907 -6.348 -6.024 1.00 0.00 H new ATOM 280 N VAL A 21 3.176 -8.869 -2.089 1.00 0.00 N ATOM 281 CA VAL A 21 3.983 -9.297 -0.995 1.00 0.00 C ATOM 282 C VAL A 21 3.294 -10.462 -0.271 1.00 0.00 C ATOM 283 O VAL A 21 3.822 -11.568 -0.244 1.00 0.00 O ATOM 284 CB VAL A 21 4.113 -8.042 -0.131 1.00 0.00 C ATOM 285 CG1 VAL A 21 4.792 -8.372 1.165 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.944 -6.964 -0.830 1.00 0.00 C ATOM 0 H VAL A 21 2.655 -8.014 -1.895 1.00 0.00 H new ATOM 0 HA VAL A 21 4.964 -9.679 -1.279 1.00 0.00 H new ATOM 0 HB VAL A 21 3.104 -7.669 0.044 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.878 -7.470 1.771 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.205 -9.116 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.786 -8.770 0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.016 -6.086 -0.188 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.944 -7.349 -1.032 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.465 -6.688 -1.769 1.00 0.00 H new ATOM 296 N THR A 22 2.149 -10.190 0.368 1.00 0.00 N ATOM 297 CA THR A 22 1.500 -11.127 1.270 1.00 0.00 C ATOM 298 C THR A 22 0.419 -11.938 0.555 1.00 0.00 C ATOM 299 O THR A 22 0.344 -13.155 0.701 1.00 0.00 O ATOM 300 CB THR A 22 0.897 -10.430 2.509 1.00 0.00 C ATOM 301 OG1 THR A 22 -0.240 -9.647 2.193 1.00 0.00 O ATOM 302 CG2 THR A 22 1.901 -9.549 3.252 1.00 0.00 C ATOM 0 H THR A 22 1.650 -9.306 0.267 1.00 0.00 H new ATOM 0 HA THR A 22 2.281 -11.806 1.613 1.00 0.00 H new ATOM 0 HB THR A 22 0.601 -11.251 3.162 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.041 -9.078 1.420 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.414 -9.088 4.112 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.738 -10.159 3.592 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.267 -8.771 2.583 1.00 0.00 H new ATOM 310 N GLY A 23 -0.471 -11.227 -0.145 1.00 0.00 N ATOM 311 CA GLY A 23 -1.727 -11.741 -0.678 1.00 0.00 C ATOM 312 C GLY A 23 -2.914 -10.936 -0.143 1.00 0.00 C ATOM 313 O GLY A 23 -3.946 -10.813 -0.814 1.00 0.00 O ATOM 0 H GLY A 23 -0.326 -10.241 -0.361 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.711 -11.694 -1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.841 -12.790 -0.405 1.00 0.00 H new ATOM 317 N SER A 24 -2.762 -10.367 1.058 1.00 0.00 N ATOM 318 CA SER A 24 -3.844 -9.817 1.862 1.00 0.00 C ATOM 319 C SER A 24 -4.046 -8.345 1.494 1.00 0.00 C ATOM 320 O SER A 24 -3.545 -7.432 2.147 1.00 0.00 O ATOM 321 CB SER A 24 -3.544 -10.054 3.350 1.00 0.00 C ATOM 322 OG SER A 24 -4.756 -10.210 4.068 1.00 0.00 O ATOM 0 H SER A 24 -1.850 -10.277 1.506 1.00 0.00 H new ATOM 0 HA SER A 24 -4.789 -10.320 1.656 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.924 -10.943 3.468 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.977 -9.215 3.754 1.00 0.00 H new ATOM 0 HG SER A 24 -4.604 -10.789 4.844 1.00 0.00 H new ATOM 327 N GLY A 25 -4.751 -8.124 0.385 1.00 0.00 N ATOM 328 CA GLY A 25 -4.656 -6.906 -0.403 1.00 0.00 C ATOM 329 C GLY A 25 -5.355 -5.659 0.149 1.00 0.00 C ATOM 330 O GLY A 25 -5.977 -4.948 -0.637 1.00 0.00 O ATOM 0 H GLY A 25 -5.414 -8.801 0.007 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.600 -6.671 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.063 -7.111 -1.393 1.00 0.00 H new ATOM 334 N GLN A 26 -5.309 -5.389 1.454 1.00 0.00 N ATOM 335 CA GLN A 26 -6.098 -4.337 2.081 1.00 0.00 C ATOM 336 C GLN A 26 -5.190 -3.244 2.655 1.00 0.00 C ATOM 337 O GLN A 26 -4.416 -3.509 3.578 1.00 0.00 O ATOM 338 CB GLN A 26 -6.949 -4.965 3.181 1.00 0.00 C ATOM 339 CG GLN A 26 -7.728 -6.178 2.668 1.00 0.00 C ATOM 340 CD GLN A 26 -8.692 -6.726 3.719 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.581 -6.418 4.902 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.650 -7.546 3.299 1.00 0.00 N ATOM 0 H GLN A 26 -4.717 -5.901 2.108 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.742 -3.867 1.338 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.308 -5.267 4.009 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.646 -4.223 3.571 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.286 -5.899 1.775 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.028 -6.961 2.375 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.719 -7.785 2.310 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.316 -7.936 3.966 1.00 0.00 H new ATOM 349 N GLY A 27 -5.292 -2.015 2.134 1.00 0.00 N ATOM 350 CA GLY A 27 -4.469 -0.899 2.573 1.00 0.00 C ATOM 351 C GLY A 27 -4.959 0.420 1.986 1.00 0.00 C ATOM 352 O GLY A 27 -6.029 0.464 1.385 1.00 0.00 O ATOM 0 H GLY A 27 -5.952 -1.774 1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.482 -0.842 3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.434 -1.069 2.275 1.00 0.00 H new ATOM 356 N LYS A 28 -4.178 1.494 2.137 1.00 0.00 N ATOM 357 CA LYS A 28 -4.385 2.772 1.467 1.00 0.00 C ATOM 358 C LYS A 28 -3.036 3.452 1.284 1.00 0.00 C ATOM 359 O LYS A 28 -2.086 3.142 2.009 1.00 0.00 O ATOM 360 CB LYS A 28 -5.321 3.694 2.265 1.00 0.00 C ATOM 361 CG LYS A 28 -6.767 3.185 2.333 1.00 0.00 C ATOM 362 CD LYS A 28 -7.731 4.255 2.866 1.00 0.00 C ATOM 363 CE LYS A 28 -8.039 5.329 1.807 1.00 0.00 C ATOM 364 NZ LYS A 28 -8.999 6.338 2.302 1.00 0.00 N ATOM 0 H LYS A 28 -3.361 1.493 2.748 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.856 2.581 0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.934 3.803 3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.314 4.686 1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.088 2.871 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.812 2.305 2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.660 3.781 3.183 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.297 4.728 3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.113 5.824 1.513 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.443 4.852 0.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.178 7.042 1.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.892 5.871 2.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.603 6.812 3.139 1.00 0.00 H new ATOM 374 N CYS A 29 -2.953 4.354 0.299 1.00 0.00 N ATOM 375 CA CYS A 29 -1.725 5.093 0.053 1.00 0.00 C ATOM 376 C CYS A 29 -1.749 6.356 0.905 1.00 0.00 C ATOM 377 O CYS A 29 -2.812 6.782 1.361 1.00 0.00 O ATOM 378 CB CYS A 29 -1.483 5.445 -1.422 1.00 0.00 C ATOM 379 SG CYS A 29 -1.618 7.180 -1.936 1.00 0.00 S ATOM 0 H CYS A 29 -3.720 4.584 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.894 4.443 0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.483 5.099 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.188 4.867 -2.020 1.00 0.00 H new ATOM 383 N GLN A 30 -0.589 6.977 1.089 1.00 0.00 N ATOM 384 CA GLN A 30 -0.483 8.304 1.655 1.00 0.00 C ATOM 385 C GLN A 30 0.625 9.017 0.901 1.00 0.00 C ATOM 386 O GLN A 30 1.733 8.494 0.871 1.00 0.00 O ATOM 387 CB GLN A 30 -0.119 8.186 3.135 1.00 0.00 C ATOM 388 CG GLN A 30 0.065 9.577 3.766 1.00 0.00 C ATOM 389 CD GLN A 30 -0.147 9.569 5.273 1.00 0.00 C ATOM 390 OE1 GLN A 30 0.807 9.505 6.049 1.00 0.00 O ATOM 391 NE2 GLN A 30 -1.400 9.590 5.716 1.00 0.00 N ATOM 0 H GLN A 30 0.310 6.563 0.844 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.420 8.854 1.571 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.902 7.643 3.664 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.799 7.608 3.243 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.068 9.942 3.546 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.636 10.275 3.308 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.174 9.643 5.054 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.587 9.553 6.718 1.00 0.00 H new ATOM 398 N ASN A 31 0.354 10.198 0.341 1.00 0.00 N ATOM 399 CA ASN A 31 1.371 11.092 -0.213 1.00 0.00 C ATOM 400 C ASN A 31 2.053 10.478 -1.443 1.00 0.00 C ATOM 401 O ASN A 31 1.733 10.841 -2.570 1.00 0.00 O ATOM 402 CB ASN A 31 2.374 11.505 0.885 1.00 0.00 C ATOM 403 CG ASN A 31 1.802 12.613 1.763 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.984 12.356 2.640 1.00 0.00 O ATOM 405 ND2 ASN A 31 2.216 13.857 1.538 1.00 0.00 N ATOM 0 H ASN A 31 -0.594 10.565 0.259 1.00 0.00 H new ATOM 0 HA ASN A 31 0.883 12.001 -0.566 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.621 10.640 1.501 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.302 11.844 0.425 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.852 14.625 2.102 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.897 14.042 0.802 1.00 0.00 H new ATOM 411 N ASN A 32 2.982 9.552 -1.208 1.00 0.00 N ATOM 412 CA ASN A 32 3.638 8.641 -2.127 1.00 0.00 C ATOM 413 C ASN A 32 4.349 7.535 -1.337 1.00 0.00 C ATOM 414 O ASN A 32 5.477 7.155 -1.630 1.00 0.00 O ATOM 415 CB ASN A 32 4.557 9.396 -3.097 1.00 0.00 C ATOM 416 CG ASN A 32 4.077 9.123 -4.493 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.713 8.430 -5.276 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.863 9.583 -4.744 1.00 0.00 N ATOM 0 H ASN A 32 3.327 9.412 -0.259 1.00 0.00 H new ATOM 0 HA ASN A 32 2.894 8.154 -2.757 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.536 10.466 -2.888 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.590 9.068 -2.978 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.408 9.364 -5.630 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.382 10.157 -4.051 1.00 0.00 H new ATOM 424 N GLN A 33 3.645 7.006 -0.340 1.00 0.00 N ATOM 425 CA GLN A 33 3.953 5.820 0.424 1.00 0.00 C ATOM 426 C GLN A 33 2.644 5.042 0.501 1.00 0.00 C ATOM 427 O GLN A 33 1.615 5.535 0.035 1.00 0.00 O ATOM 428 CB GLN A 33 4.298 6.210 1.869 1.00 0.00 C ATOM 429 CG GLN A 33 5.609 6.955 2.107 1.00 0.00 C ATOM 430 CD GLN A 33 5.774 7.174 3.614 1.00 0.00 C ATOM 431 OE1 GLN A 33 4.805 7.497 4.304 1.00 0.00 O ATOM 432 NE2 GLN A 33 6.964 6.961 4.158 1.00 0.00 N ATOM 0 H GLN A 33 2.775 7.438 -0.027 1.00 0.00 H new ATOM 0 HA GLN A 33 4.779 5.269 -0.027 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.486 6.828 2.253 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.316 5.299 2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.448 6.381 1.713 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.602 7.911 1.583 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.753 6.694 3.570 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.090 7.064 5.165 1.00 0.00 H new ATOM 439 N CYS A 34 2.635 3.883 1.160 1.00 0.00 N ATOM 440 CA CYS A 34 1.446 3.065 1.235 1.00 0.00 C ATOM 441 C CYS A 34 1.488 2.222 2.490 1.00 0.00 C ATOM 442 O CYS A 34 2.559 2.003 3.050 1.00 0.00 O ATOM 443 CB CYS A 34 1.435 2.149 0.012 1.00 0.00 C ATOM 444 SG CYS A 34 0.615 2.509 -1.548 1.00 0.00 S ATOM 0 H CYS A 34 3.444 3.498 1.647 1.00 0.00 H new ATOM 0 HA CYS A 34 0.553 3.690 1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.481 1.970 -0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.022 1.200 0.354 1.00 0.00 H new ATOM 448 N ARG A 35 0.317 1.776 2.948 1.00 0.00 N ATOM 449 CA ARG A 35 0.169 1.130 4.237 1.00 0.00 C ATOM 450 C ARG A 35 -0.915 0.060 4.149 1.00 0.00 C ATOM 451 O ARG A 35 -2.005 0.379 3.676 1.00 0.00 O ATOM 452 CB ARG A 35 -0.199 2.213 5.269 1.00 0.00 C ATOM 453 CG ARG A 35 1.062 2.904 5.773 1.00 0.00 C ATOM 454 CD ARG A 35 0.803 4.231 6.495 1.00 0.00 C ATOM 455 NE ARG A 35 1.728 5.259 5.987 1.00 0.00 N ATOM 456 CZ ARG A 35 1.655 6.571 6.250 1.00 0.00 C ATOM 457 NH1 ARG A 35 0.718 7.027 7.083 1.00 0.00 N ATOM 458 NH2 ARG A 35 2.482 7.451 5.675 1.00 0.00 N ATOM 0 H ARG A 35 -0.556 1.857 2.426 1.00 0.00 H new ATOM 0 HA ARG A 35 1.095 0.641 4.540 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.868 2.945 4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.736 1.763 6.104 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.586 2.230 6.451 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.726 3.086 4.928 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.229 4.546 6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.938 4.105 7.569 1.00 0.00 H new ATOM 0 HE ARG A 35 2.489 4.946 5.384 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.061 6.378 7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.658 8.025 7.286 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.192 7.129 5.017 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.403 8.444 5.895 1.00 0.00 H new ATOM 469 N CYS A 36 -0.633 -1.180 4.581 1.00 0.00 N ATOM 470 CA CYS A 36 -1.655 -2.211 4.702 1.00 0.00 C ATOM 471 C CYS A 36 -2.077 -2.436 6.147 1.00 0.00 C ATOM 472 O CYS A 36 -1.476 -1.921 7.086 1.00 0.00 O ATOM 473 CB CYS A 36 -1.346 -3.505 3.939 1.00 0.00 C ATOM 474 SG CYS A 36 0.295 -4.070 3.464 1.00 0.00 S ATOM 0 H CYS A 36 0.302 -1.485 4.851 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.530 -1.814 4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.777 -4.311 4.533 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.920 -3.449 3.014 1.00 0.00 H new ATOM 478 N TYR A 37 -3.173 -3.169 6.305 1.00 0.00 N ATOM 479 CA TYR A 37 -3.820 -3.478 7.567 1.00 0.00 C ATOM 480 C TYR A 37 -3.095 -4.615 8.295 1.00 0.00 C ATOM 481 O TYR A 37 -2.089 -5.131 7.810 1.00 0.00 O ATOM 482 CB TYR A 37 -5.286 -3.837 7.283 1.00 0.00 C ATOM 483 CG TYR A 37 -5.546 -5.305 6.995 1.00 0.00 C ATOM 484 CD1 TYR A 37 -4.841 -5.967 5.973 1.00 0.00 C ATOM 485 CD2 TYR A 37 -6.444 -6.035 7.800 1.00 0.00 C ATOM 486 CE1 TYR A 37 -5.082 -7.323 5.706 1.00 0.00 C ATOM 487 CE2 TYR A 37 -6.651 -7.405 7.562 1.00 0.00 C ATOM 488 CZ TYR A 37 -5.989 -8.043 6.499 1.00 0.00 C ATOM 489 OH TYR A 37 -6.191 -9.368 6.267 1.00 0.00 O ATOM 0 H TYR A 37 -3.658 -3.585 5.510 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.779 -2.611 8.226 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.889 -3.539 8.140 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.629 -3.249 6.432 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.109 -5.427 5.390 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.974 -5.541 8.601 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.570 -7.813 4.891 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.319 -7.968 8.197 1.00 0.00 H new ATOM 0 HH TYR A 37 -5.827 -9.605 5.388 1.00 0.00 H new TER 498 TYR A 37