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 30 GLN : amide:sc= 0.98 K(o=1.9,f=-0.17) USER MOD Set 1.2: A 31 ASN : amide:sc= 0.932 K(o=1.9,f=-2.1!) USER MOD Set 2.1: A 11 SER OG : rot 108:sc= 1.56 USER MOD Set 2.2: A 28 LYS NZ :NH3+ -168:sc= 1.09 (180deg=-0.146) USER MOD Set 3.1: A 22 THR OG1 : rot -44:sc= 2.38 USER MOD Set 3.2: A 24 SER OG : rot -63:sc= 0.981 USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.12 USER MOD Single : A 16 THR OG1 : rot 74:sc= 1.51 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 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.752 K(o=0.75,f=-0.99) USER MOD Single : A 33 GLN : amide:sc= 1.2 K(o=1.2,f=-2.5) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.073 -1.528 10.840 1.00 0.00 N ATOM 2 CA PHE A 1 0.164 -2.837 10.220 1.00 0.00 C ATOM 3 C PHE A 1 1.226 -2.802 9.124 1.00 0.00 C ATOM 4 O PHE A 1 2.417 -2.723 9.421 1.00 0.00 O ATOM 5 CB PHE A 1 -1.241 -3.300 9.776 1.00 0.00 C ATOM 6 CG PHE A 1 -1.999 -3.986 10.896 1.00 0.00 C ATOM 7 CD1 PHE A 1 -1.549 -5.234 11.373 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.031 -3.313 11.579 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.097 -5.783 12.544 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.603 -3.880 12.730 1.00 0.00 C ATOM 11 CZ PHE A 1 -3.126 -5.110 13.223 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.650 -1.547 11.588 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.993 -1.275 11.254 1.00 0.00 H new ATOM 0 H3 PHE A 1 -0.190 -0.822 10.123 1.00 0.00 H new ATOM 0 HA PHE A 1 0.501 -3.598 10.924 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.812 -2.439 9.427 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -1.147 -3.983 8.932 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -0.780 -5.770 10.836 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.383 -2.359 11.217 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.727 -6.724 12.923 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.410 -3.372 13.238 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.550 -5.535 14.121 1.00 0.00 H new ATOM 20 N GLY A 2 0.814 -2.839 7.862 1.00 0.00 N ATOM 21 CA GLY A 2 1.708 -2.677 6.739 1.00 0.00 C ATOM 22 C GLY A 2 2.050 -1.205 6.612 1.00 0.00 C ATOM 23 O GLY A 2 1.132 -0.398 6.507 1.00 0.00 O ATOM 0 H GLY A 2 -0.160 -2.984 7.595 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.613 -3.266 6.886 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.238 -3.038 5.824 1.00 0.00 H new ATOM 27 N LEU A 3 3.335 -0.844 6.582 1.00 0.00 N ATOM 28 CA LEU A 3 3.757 0.472 6.146 1.00 0.00 C ATOM 29 C LEU A 3 5.040 0.357 5.344 1.00 0.00 C ATOM 30 O LEU A 3 5.945 -0.380 5.728 1.00 0.00 O ATOM 31 CB LEU A 3 3.833 1.483 7.303 1.00 0.00 C ATOM 32 CG LEU A 3 4.951 1.226 8.329 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.222 2.520 9.109 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.602 0.113 9.324 1.00 0.00 C ATOM 0 H LEU A 3 4.101 -1.458 6.859 1.00 0.00 H new ATOM 0 HA LEU A 3 2.995 0.884 5.484 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.969 2.480 6.884 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.876 1.485 7.826 1.00 0.00 H new ATOM 0 HG LEU A 3 5.832 0.904 7.773 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.013 2.346 9.838 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.532 3.304 8.417 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.314 2.830 9.626 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.428 -0.023 10.022 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.702 0.387 9.875 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.428 -0.817 8.783 1.00 0.00 H new ATOM 45 N ILE A 4 5.054 0.995 4.174 1.00 0.00 N ATOM 46 CA ILE A 4 6.023 0.748 3.144 1.00 0.00 C ATOM 47 C ILE A 4 6.459 2.117 2.618 1.00 0.00 C ATOM 48 O ILE A 4 5.766 3.106 2.870 1.00 0.00 O ATOM 49 CB ILE A 4 5.297 -0.132 2.104 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.530 0.658 1.036 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.308 -1.129 2.760 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.980 0.259 -0.353 1.00 0.00 C ATOM 0 H ILE A 4 4.371 1.711 3.925 1.00 0.00 H new ATOM 0 HA ILE A 4 6.927 0.226 3.459 1.00 0.00 H new ATOM 0 HB ILE A 4 6.110 -0.670 1.616 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.460 0.478 1.142 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.690 1.726 1.182 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.824 -1.724 1.986 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.851 -1.788 3.437 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.552 -0.577 3.319 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.423 0.832 -1.094 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.045 0.462 -0.463 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.796 -0.805 -0.503 1.00 0.00 H new ATOM 63 N ASP A 5 7.538 2.179 1.834 1.00 0.00 N ATOM 64 CA ASP A 5 7.815 3.343 1.000 1.00 0.00 C ATOM 65 C ASP A 5 8.097 2.872 -0.416 1.00 0.00 C ATOM 66 O ASP A 5 9.228 2.574 -0.794 1.00 0.00 O ATOM 67 CB ASP A 5 8.914 4.231 1.580 1.00 0.00 C ATOM 68 CG ASP A 5 9.009 5.567 0.840 1.00 0.00 C ATOM 69 OD1 ASP A 5 9.004 5.549 -0.407 1.00 0.00 O ATOM 70 OD2 ASP A 5 9.011 6.609 1.536 1.00 0.00 O ATOM 0 H ASP A 5 8.232 1.435 1.762 1.00 0.00 H new ATOM 0 HA ASP A 5 6.938 3.989 0.976 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.716 4.413 2.636 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.871 3.712 1.520 1.00 0.00 H new ATOM 74 N VAL A 6 7.009 2.764 -1.172 1.00 0.00 N ATOM 75 CA VAL A 6 7.037 2.756 -2.625 1.00 0.00 C ATOM 76 C VAL A 6 5.949 3.720 -3.093 1.00 0.00 C ATOM 77 O VAL A 6 4.856 3.747 -2.525 1.00 0.00 O ATOM 78 CB VAL A 6 6.866 1.339 -3.200 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.861 1.366 -4.735 1.00 0.00 C ATOM 80 CG2 VAL A 6 8.003 0.411 -2.748 1.00 0.00 C ATOM 0 H VAL A 6 6.070 2.678 -0.783 1.00 0.00 H new ATOM 0 HA VAL A 6 8.009 3.084 -2.994 1.00 0.00 H new ATOM 0 HB VAL A 6 5.913 0.964 -2.827 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.739 0.352 -5.116 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.037 1.987 -5.085 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.804 1.778 -5.095 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.852 -0.582 -3.171 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.957 0.811 -3.091 1.00 0.00 H new ATOM 0 HG23 VAL A 6 8.008 0.345 -1.660 1.00 0.00 H new ATOM 90 N LYS A 7 6.286 4.513 -4.114 1.00 0.00 N ATOM 91 CA LYS A 7 5.447 5.496 -4.777 1.00 0.00 C ATOM 92 C LYS A 7 4.016 5.003 -4.992 1.00 0.00 C ATOM 93 O LYS A 7 3.769 4.180 -5.868 1.00 0.00 O ATOM 94 CB LYS A 7 6.103 5.876 -6.111 1.00 0.00 C ATOM 95 CG LYS A 7 7.388 6.691 -5.888 1.00 0.00 C ATOM 96 CD LYS A 7 8.626 5.972 -6.440 1.00 0.00 C ATOM 97 CE LYS A 7 9.886 6.796 -6.143 1.00 0.00 C ATOM 98 NZ LYS A 7 11.116 6.134 -6.629 1.00 0.00 N ATOM 0 H LYS A 7 7.220 4.477 -4.522 1.00 0.00 H new ATOM 0 HA LYS A 7 5.367 6.371 -4.132 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.336 4.973 -6.675 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.402 6.455 -6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.289 7.664 -6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.521 6.875 -4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.713 4.983 -5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.522 5.825 -7.515 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.795 7.777 -6.610 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.965 6.961 -5.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.941 6.727 -6.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.219 5.209 -6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.054 6.000 -7.658 1.00 0.00 H new ATOM 108 N CYS A 8 3.063 5.544 -4.229 1.00 0.00 N ATOM 109 CA CYS A 8 1.653 5.340 -4.554 1.00 0.00 C ATOM 110 C CYS A 8 1.327 6.068 -5.839 1.00 0.00 C ATOM 111 O CYS A 8 1.646 7.246 -5.976 1.00 0.00 O ATOM 112 CB CYS A 8 0.723 5.806 -3.453 1.00 0.00 C ATOM 113 SG CYS A 8 -0.527 7.082 -3.773 1.00 0.00 S ATOM 0 H CYS A 8 3.237 6.114 -3.401 1.00 0.00 H new ATOM 0 HA CYS A 8 1.497 4.267 -4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.196 4.926 -3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.348 6.167 -2.637 1.00 0.00 H new ATOM 117 N PHE A 9 0.631 5.397 -6.746 1.00 0.00 N ATOM 118 CA PHE A 9 -0.128 6.094 -7.770 1.00 0.00 C ATOM 119 C PHE A 9 -1.576 6.282 -7.299 1.00 0.00 C ATOM 120 O PHE A 9 -2.313 7.070 -7.885 1.00 0.00 O ATOM 121 CB PHE A 9 -0.057 5.307 -9.090 1.00 0.00 C ATOM 122 CG PHE A 9 0.247 6.165 -10.300 1.00 0.00 C ATOM 123 CD1 PHE A 9 -0.762 6.960 -10.877 1.00 0.00 C ATOM 124 CD2 PHE A 9 1.552 6.204 -10.827 1.00 0.00 C ATOM 125 CE1 PHE A 9 -0.473 7.768 -11.988 1.00 0.00 C ATOM 126 CE2 PHE A 9 1.839 7.011 -11.942 1.00 0.00 C ATOM 127 CZ PHE A 9 0.826 7.790 -12.525 1.00 0.00 C ATOM 0 H PHE A 9 0.577 4.379 -6.793 1.00 0.00 H new ATOM 0 HA PHE A 9 0.299 7.082 -7.945 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.709 4.536 -9.002 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.007 4.796 -9.248 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.760 6.948 -10.464 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.334 5.613 -10.374 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.250 8.374 -12.431 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.839 7.032 -12.350 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.045 8.405 -13.385 1.00 0.00 H new ATOM 136 N ALA A 10 -1.985 5.552 -6.252 1.00 0.00 N ATOM 137 CA ALA A 10 -3.333 5.520 -5.710 1.00 0.00 C ATOM 138 C ALA A 10 -3.361 4.485 -4.586 1.00 0.00 C ATOM 139 O ALA A 10 -2.567 3.545 -4.590 1.00 0.00 O ATOM 140 CB ALA A 10 -4.358 5.126 -6.782 1.00 0.00 C ATOM 0 H ALA A 10 -1.347 4.941 -5.742 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.596 6.513 -5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.356 5.112 -6.344 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.330 5.850 -7.596 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.117 4.136 -7.169 1.00 0.00 H new ATOM 146 N SER A 11 -4.304 4.630 -3.650 1.00 0.00 N ATOM 147 CA SER A 11 -4.562 3.628 -2.618 1.00 0.00 C ATOM 148 C SER A 11 -4.756 2.239 -3.216 1.00 0.00 C ATOM 149 O SER A 11 -4.298 1.250 -2.653 1.00 0.00 O ATOM 150 CB SER A 11 -5.821 4.020 -1.843 1.00 0.00 C ATOM 151 OG SER A 11 -5.553 5.149 -1.025 1.00 0.00 O ATOM 0 H SER A 11 -4.910 5.448 -3.589 1.00 0.00 H new ATOM 0 HA SER A 11 -3.697 3.593 -1.956 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.630 4.247 -2.537 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.154 3.185 -1.227 1.00 0.00 H new ATOM 0 HG SER A 11 -5.998 5.938 -1.400 1.00 0.00 H new ATOM 156 N SER A 12 -5.448 2.159 -4.350 1.00 0.00 N ATOM 157 CA SER A 12 -5.732 0.902 -5.003 1.00 0.00 C ATOM 158 C SER A 12 -4.458 0.183 -5.457 1.00 0.00 C ATOM 159 O SER A 12 -4.487 -1.025 -5.659 1.00 0.00 O ATOM 160 CB SER A 12 -6.692 1.178 -6.164 1.00 0.00 C ATOM 161 OG SER A 12 -6.379 2.435 -6.744 1.00 0.00 O ATOM 0 H SER A 12 -5.825 2.972 -4.837 1.00 0.00 H new ATOM 0 HA SER A 12 -6.204 0.220 -4.296 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.612 0.389 -6.912 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.722 1.176 -5.807 1.00 0.00 H new ATOM 0 HG SER A 12 -6.991 2.613 -7.488 1.00 0.00 H new ATOM 166 N GLU A 13 -3.339 0.898 -5.599 1.00 0.00 N ATOM 167 CA GLU A 13 -2.076 0.258 -5.924 1.00 0.00 C ATOM 168 C GLU A 13 -1.571 -0.508 -4.702 1.00 0.00 C ATOM 169 O GLU A 13 -1.225 -1.673 -4.786 1.00 0.00 O ATOM 170 CB GLU A 13 -1.045 1.323 -6.256 1.00 0.00 C ATOM 171 CG GLU A 13 0.036 0.803 -7.224 1.00 0.00 C ATOM 172 CD GLU A 13 0.687 -0.504 -6.776 1.00 0.00 C ATOM 173 OE1 GLU A 13 1.625 -0.408 -5.960 1.00 0.00 O ATOM 174 OE2 GLU A 13 0.210 -1.574 -7.226 1.00 0.00 O ATOM 0 H GLU A 13 -3.288 1.911 -5.494 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.223 -0.414 -6.769 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.544 2.184 -6.700 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.572 1.668 -5.337 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.410 0.657 -8.208 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.809 1.564 -7.334 1.00 0.00 H new ATOM 179 N CYS A 14 -1.553 0.148 -3.536 1.00 0.00 N ATOM 180 CA CYS A 14 -1.144 -0.394 -2.260 1.00 0.00 C ATOM 181 C CYS A 14 -1.778 -1.739 -2.042 1.00 0.00 C ATOM 182 O CYS A 14 -1.242 -2.572 -1.324 1.00 0.00 O ATOM 183 CB CYS A 14 -1.665 0.460 -1.114 1.00 0.00 C ATOM 184 SG CYS A 14 -1.450 2.221 -1.188 1.00 0.00 S ATOM 0 H CYS A 14 -1.841 1.124 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.055 -0.437 -2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.732 0.262 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.189 0.108 -0.198 1.00 0.00 H new ATOM 188 N TRP A 15 -2.959 -1.905 -2.628 1.00 0.00 N ATOM 189 CA TRP A 15 -3.643 -3.171 -2.563 1.00 0.00 C ATOM 190 C TRP A 15 -2.786 -4.205 -3.285 1.00 0.00 C ATOM 191 O TRP A 15 -2.234 -5.099 -2.646 1.00 0.00 O ATOM 192 CB TRP A 15 -5.061 -3.064 -3.126 1.00 0.00 C ATOM 193 CG TRP A 15 -6.005 -2.103 -2.478 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.725 -1.261 -1.463 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.405 -1.875 -2.801 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.844 -0.524 -1.143 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.912 -0.852 -1.949 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.291 -2.436 -3.736 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.240 -0.401 -2.031 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.617 -1.981 -3.844 1.00 0.00 C ATOM 201 CH2 TRP A 15 -10.092 -0.964 -2.994 1.00 0.00 C ATOM 0 H TRP A 15 -3.452 -1.178 -3.147 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.771 -3.487 -1.528 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.982 -2.795 -4.179 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.513 -4.055 -3.083 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.766 -1.177 -0.974 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.878 0.177 -0.402 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -7.948 -3.230 -4.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.600 0.367 -1.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.275 -2.414 -4.583 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.111 -0.617 -3.083 1.00 0.00 H new ATOM 211 N THR A 16 -2.615 -4.066 -4.601 1.00 0.00 N ATOM 212 CA THR A 16 -1.737 -4.916 -5.380 1.00 0.00 C ATOM 213 C THR A 16 -0.333 -4.998 -4.766 1.00 0.00 C ATOM 214 O THR A 16 0.255 -6.077 -4.791 1.00 0.00 O ATOM 215 CB THR A 16 -1.738 -4.441 -6.843 1.00 0.00 C ATOM 216 OG1 THR A 16 -1.993 -3.054 -6.942 1.00 0.00 O ATOM 217 CG2 THR A 16 -2.874 -5.135 -7.602 1.00 0.00 C ATOM 0 H THR A 16 -3.090 -3.352 -5.153 1.00 0.00 H new ATOM 0 HA THR A 16 -2.112 -5.939 -5.364 1.00 0.00 H new ATOM 0 HB THR A 16 -0.756 -4.675 -7.254 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.198 -2.554 -6.662 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.877 -4.800 -8.639 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.727 -6.215 -7.570 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.828 -4.885 -7.138 1.00 0.00 H new ATOM 225 N ALA A 17 0.207 -3.927 -4.174 1.00 0.00 N ATOM 226 CA ALA A 17 1.520 -4.008 -3.541 1.00 0.00 C ATOM 227 C ALA A 17 1.514 -4.988 -2.371 1.00 0.00 C ATOM 228 O ALA A 17 2.275 -5.957 -2.347 1.00 0.00 O ATOM 229 CB ALA A 17 1.998 -2.618 -3.103 1.00 0.00 C ATOM 0 H ALA A 17 -0.238 -3.011 -4.122 1.00 0.00 H new ATOM 0 HA ALA A 17 2.226 -4.389 -4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.978 -2.701 -2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.067 -1.966 -3.974 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.289 -2.197 -2.390 1.00 0.00 H new ATOM 235 N CYS A 18 0.633 -4.753 -1.403 1.00 0.00 N ATOM 236 CA CYS A 18 0.493 -5.570 -0.216 1.00 0.00 C ATOM 237 C CYS A 18 0.165 -7.011 -0.584 1.00 0.00 C ATOM 238 O CYS A 18 0.602 -7.973 0.061 1.00 0.00 O ATOM 239 CB CYS A 18 -0.534 -4.928 0.713 1.00 0.00 C ATOM 240 SG CYS A 18 0.285 -3.604 1.651 1.00 0.00 S ATOM 0 H CYS A 18 -0.017 -3.967 -1.429 1.00 0.00 H new ATOM 0 HA CYS A 18 1.438 -5.616 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.366 -4.525 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.948 -5.673 1.392 1.00 0.00 H new ATOM 244 N LYS A 19 -0.588 -7.160 -1.668 1.00 0.00 N ATOM 245 CA LYS A 19 -0.922 -8.447 -2.218 1.00 0.00 C ATOM 246 C LYS A 19 0.273 -9.162 -2.838 1.00 0.00 C ATOM 247 O LYS A 19 0.445 -10.357 -2.628 1.00 0.00 O ATOM 248 CB LYS A 19 -2.075 -8.228 -3.172 1.00 0.00 C ATOM 249 CG LYS A 19 -3.293 -8.006 -2.305 1.00 0.00 C ATOM 250 CD LYS A 19 -4.445 -8.980 -2.552 1.00 0.00 C ATOM 251 CE LYS A 19 -5.110 -8.751 -3.918 1.00 0.00 C ATOM 252 NZ LYS A 19 -6.193 -9.720 -4.178 1.00 0.00 N ATOM 0 H LYS A 19 -0.983 -6.376 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.228 -9.134 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.892 -7.368 -3.816 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.212 -9.091 -3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.994 -8.077 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.655 -6.990 -2.465 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.073 -10.003 -2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.189 -8.869 -1.763 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.512 -7.739 -3.960 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.359 -8.828 -4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.614 -9.529 -5.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.806 -10.685 -4.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.924 -9.630 -3.443 1.00 0.00 H new ATOM 262 N LYS A 20 1.096 -8.430 -3.582 1.00 0.00 N ATOM 263 CA LYS A 20 2.340 -8.962 -4.132 1.00 0.00 C ATOM 264 C LYS A 20 3.203 -9.562 -3.016 1.00 0.00 C ATOM 265 O LYS A 20 3.614 -10.714 -3.122 1.00 0.00 O ATOM 266 CB LYS A 20 3.110 -7.895 -4.922 1.00 0.00 C ATOM 267 CG LYS A 20 2.546 -7.701 -6.335 1.00 0.00 C ATOM 268 CD LYS A 20 3.077 -6.381 -6.914 1.00 0.00 C ATOM 269 CE LYS A 20 2.817 -6.235 -8.417 1.00 0.00 C ATOM 270 NZ LYS A 20 3.691 -7.113 -9.225 1.00 0.00 N ATOM 0 H LYS A 20 0.921 -7.454 -3.821 1.00 0.00 H new ATOM 0 HA LYS A 20 2.087 -9.757 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.071 -6.948 -4.384 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.160 -8.181 -4.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.837 -8.535 -6.973 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.456 -7.687 -6.306 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.611 -5.547 -6.388 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.149 -6.315 -6.729 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.774 -6.471 -8.628 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.975 -5.198 -8.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.479 -6.980 -10.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.687 -6.872 -9.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.523 -8.106 -8.964 1.00 0.00 H new ATOM 280 N VAL A 21 3.490 -8.795 -1.958 1.00 0.00 N ATOM 281 CA VAL A 21 4.273 -9.308 -0.845 1.00 0.00 C ATOM 282 C VAL A 21 3.579 -10.471 -0.132 1.00 0.00 C ATOM 283 O VAL A 21 4.181 -11.527 0.045 1.00 0.00 O ATOM 284 CB VAL A 21 4.632 -8.203 0.166 1.00 0.00 C ATOM 285 CG1 VAL A 21 6.141 -7.989 0.155 1.00 0.00 C ATOM 286 CG2 VAL A 21 3.989 -6.837 -0.056 1.00 0.00 C ATOM 0 H VAL A 21 3.191 -7.825 -1.856 1.00 0.00 H new ATOM 0 HA VAL A 21 5.198 -9.686 -1.280 1.00 0.00 H new ATOM 0 HB VAL A 21 4.239 -8.575 1.112 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.403 -7.208 0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.642 -8.916 0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.459 -7.689 -0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.321 -6.148 0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.282 -6.451 -1.032 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.904 -6.935 -0.015 1.00 0.00 H new ATOM 296 N THR A 22 2.355 -10.248 0.358 1.00 0.00 N ATOM 297 CA THR A 22 1.684 -11.187 1.252 1.00 0.00 C ATOM 298 C THR A 22 0.423 -11.744 0.607 1.00 0.00 C ATOM 299 O THR A 22 0.223 -12.955 0.542 1.00 0.00 O ATOM 300 CB THR A 22 1.317 -10.497 2.577 1.00 0.00 C ATOM 301 OG1 THR A 22 0.512 -9.351 2.353 1.00 0.00 O ATOM 302 CG2 THR A 22 2.548 -10.095 3.388 1.00 0.00 C ATOM 0 H THR A 22 1.807 -9.415 0.145 1.00 0.00 H new ATOM 0 HA THR A 22 2.372 -12.009 1.450 1.00 0.00 H new ATOM 0 HB THR A 22 0.755 -11.232 3.153 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.881 -8.832 1.608 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.233 -9.612 4.313 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.134 -10.983 3.624 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.156 -9.402 2.807 1.00 0.00 H new ATOM 310 N GLY A 23 -0.466 -10.827 0.232 1.00 0.00 N ATOM 311 CA GLY A 23 -1.866 -11.137 -0.030 1.00 0.00 C ATOM 312 C GLY A 23 -2.814 -10.183 0.704 1.00 0.00 C ATOM 313 O GLY A 23 -3.994 -10.120 0.363 1.00 0.00 O ATOM 0 H GLY A 23 -0.232 -9.843 0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.055 -11.081 -1.102 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.074 -12.162 0.278 1.00 0.00 H new ATOM 317 N SER A 24 -2.323 -9.425 1.696 1.00 0.00 N ATOM 318 CA SER A 24 -3.167 -8.611 2.575 1.00 0.00 C ATOM 319 C SER A 24 -3.583 -7.308 1.886 1.00 0.00 C ATOM 320 O SER A 24 -3.260 -6.211 2.326 1.00 0.00 O ATOM 321 CB SER A 24 -2.481 -8.379 3.932 1.00 0.00 C ATOM 322 OG SER A 24 -1.199 -7.797 3.791 1.00 0.00 O ATOM 0 H SER A 24 -1.328 -9.361 1.909 1.00 0.00 H new ATOM 0 HA SER A 24 -4.087 -9.158 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.106 -7.732 4.547 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.391 -9.329 4.459 1.00 0.00 H new ATOM 0 HG SER A 24 -0.615 -8.409 3.296 1.00 0.00 H new ATOM 327 N GLY A 25 -4.338 -7.426 0.793 1.00 0.00 N ATOM 328 CA GLY A 25 -4.548 -6.341 -0.155 1.00 0.00 C ATOM 329 C GLY A 25 -5.389 -5.174 0.375 1.00 0.00 C ATOM 330 O GLY A 25 -5.713 -4.267 -0.382 1.00 0.00 O ATOM 0 H GLY A 25 -4.824 -8.287 0.542 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.577 -5.957 -0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.032 -6.744 -1.045 1.00 0.00 H new ATOM 334 N GLN A 26 -5.818 -5.203 1.637 1.00 0.00 N ATOM 335 CA GLN A 26 -6.654 -4.166 2.212 1.00 0.00 C ATOM 336 C GLN A 26 -5.728 -3.065 2.723 1.00 0.00 C ATOM 337 O GLN A 26 -5.052 -3.256 3.734 1.00 0.00 O ATOM 338 CB GLN A 26 -7.507 -4.770 3.336 1.00 0.00 C ATOM 339 CG GLN A 26 -8.326 -5.952 2.800 1.00 0.00 C ATOM 340 CD GLN A 26 -9.348 -6.448 3.817 1.00 0.00 C ATOM 341 OE1 GLN A 26 -10.546 -6.395 3.577 1.00 0.00 O ATOM 342 NE2 GLN A 26 -8.881 -6.936 4.962 1.00 0.00 N ATOM 0 H GLN A 26 -5.590 -5.955 2.288 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.340 -3.743 1.478 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.865 -5.103 4.152 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -8.174 -4.011 3.745 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.840 -5.652 1.887 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.654 -6.768 2.534 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.876 -6.966 5.131 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.528 -7.280 5.671 1.00 0.00 H new ATOM 349 N GLY A 27 -5.664 -1.937 2.009 1.00 0.00 N ATOM 350 CA GLY A 27 -4.703 -0.890 2.303 1.00 0.00 C ATOM 351 C GLY A 27 -5.119 0.469 1.752 1.00 0.00 C ATOM 352 O GLY A 27 -6.231 0.640 1.251 1.00 0.00 O ATOM 0 H GLY A 27 -6.275 -1.733 1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.574 -0.815 3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.735 -1.165 1.885 1.00 0.00 H new ATOM 356 N LYS A 28 -4.217 1.446 1.854 1.00 0.00 N ATOM 357 CA LYS A 28 -4.439 2.833 1.501 1.00 0.00 C ATOM 358 C LYS A 28 -3.078 3.478 1.286 1.00 0.00 C ATOM 359 O LYS A 28 -2.114 3.124 1.970 1.00 0.00 O ATOM 360 CB LYS A 28 -5.235 3.506 2.631 1.00 0.00 C ATOM 361 CG LYS A 28 -5.426 5.023 2.465 1.00 0.00 C ATOM 362 CD LYS A 28 -6.846 5.464 2.855 1.00 0.00 C ATOM 363 CE LYS A 28 -7.913 5.051 1.825 1.00 0.00 C ATOM 364 NZ LYS A 28 -7.716 5.699 0.512 1.00 0.00 N ATOM 0 H LYS A 28 -3.273 1.276 2.201 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.019 2.938 0.584 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.216 3.035 2.697 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.727 3.319 3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.699 5.551 3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.229 5.303 1.430 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.100 5.034 3.824 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.864 6.548 2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.891 3.969 1.699 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.901 5.307 2.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.560 5.553 -0.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.560 6.718 0.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.888 5.282 0.040 1.00 0.00 H new ATOM 374 N CYS A 29 -3.001 4.386 0.307 1.00 0.00 N ATOM 375 CA CYS A 29 -1.772 5.109 0.043 1.00 0.00 C ATOM 376 C CYS A 29 -1.778 6.368 0.896 1.00 0.00 C ATOM 377 O CYS A 29 -2.841 6.904 1.212 1.00 0.00 O ATOM 378 CB CYS A 29 -1.531 5.449 -1.435 1.00 0.00 C ATOM 379 SG CYS A 29 -1.557 7.178 -1.960 1.00 0.00 S ATOM 0 H CYS A 29 -3.777 4.630 -0.308 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.943 4.452 0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.561 5.037 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.282 4.918 -2.020 1.00 0.00 H new ATOM 383 N GLN A 30 -0.587 6.831 1.252 1.00 0.00 N ATOM 384 CA GLN A 30 -0.344 8.087 1.926 1.00 0.00 C ATOM 385 C GLN A 30 0.658 8.818 1.050 1.00 0.00 C ATOM 386 O GLN A 30 1.773 8.327 0.912 1.00 0.00 O ATOM 387 CB GLN A 30 0.282 7.782 3.291 1.00 0.00 C ATOM 388 CG GLN A 30 0.475 9.038 4.151 1.00 0.00 C ATOM 389 CD GLN A 30 -0.862 9.655 4.552 1.00 0.00 C ATOM 390 OE1 GLN A 30 -1.588 9.081 5.356 1.00 0.00 O ATOM 391 NE2 GLN A 30 -1.205 10.814 3.998 1.00 0.00 N ATOM 0 H GLN A 30 0.272 6.312 1.067 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.248 8.676 2.079 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.352 7.075 3.826 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.247 7.297 3.143 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.042 8.783 5.046 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.064 9.771 3.599 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.578 11.266 3.332 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.095 11.251 4.239 1.00 0.00 H new ATOM 398 N ASN A 31 0.299 9.972 0.484 1.00 0.00 N ATOM 399 CA ASN A 31 1.246 10.872 -0.169 1.00 0.00 C ATOM 400 C ASN A 31 1.848 10.236 -1.430 1.00 0.00 C ATOM 401 O ASN A 31 1.391 10.494 -2.541 1.00 0.00 O ATOM 402 CB ASN A 31 2.327 11.330 0.837 1.00 0.00 C ATOM 403 CG ASN A 31 1.780 12.295 1.887 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.650 12.159 2.346 1.00 0.00 O ATOM 405 ND2 ASN A 31 2.580 13.273 2.300 1.00 0.00 N ATOM 0 H ASN A 31 -0.664 10.309 0.467 1.00 0.00 H new ATOM 0 HA ASN A 31 0.710 11.760 -0.503 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.748 10.457 1.335 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.142 11.811 0.296 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.258 13.929 3.012 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.516 13.368 1.905 1.00 0.00 H new ATOM 411 N ASN A 32 2.874 9.404 -1.253 1.00 0.00 N ATOM 412 CA ASN A 32 3.511 8.545 -2.224 1.00 0.00 C ATOM 413 C ASN A 32 4.236 7.409 -1.507 1.00 0.00 C ATOM 414 O ASN A 32 5.349 7.025 -1.854 1.00 0.00 O ATOM 415 CB ASN A 32 4.410 9.370 -3.157 1.00 0.00 C ATOM 416 CG ASN A 32 3.955 9.120 -4.566 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.662 8.541 -5.383 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.700 9.467 -4.790 1.00 0.00 N ATOM 0 H ASN A 32 3.314 9.314 -0.337 1.00 0.00 H new ATOM 0 HA ASN A 32 2.765 8.078 -2.868 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.341 10.431 -2.915 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.454 9.082 -3.035 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.264 9.254 -5.687 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.167 9.948 -4.066 1.00 0.00 H new ATOM 424 N GLN A 33 3.553 6.854 -0.512 1.00 0.00 N ATOM 425 CA GLN A 33 3.897 5.681 0.257 1.00 0.00 C ATOM 426 C GLN A 33 2.576 4.955 0.486 1.00 0.00 C ATOM 427 O GLN A 33 1.531 5.446 0.054 1.00 0.00 O ATOM 428 CB GLN A 33 4.509 6.114 1.592 1.00 0.00 C ATOM 429 CG GLN A 33 5.932 6.657 1.427 1.00 0.00 C ATOM 430 CD GLN A 33 6.044 8.160 1.188 1.00 0.00 C ATOM 431 OE1 GLN A 33 5.053 8.879 1.048 1.00 0.00 O ATOM 432 NE2 GLN A 33 7.279 8.645 1.161 1.00 0.00 N ATOM 0 H GLN A 33 2.668 7.255 -0.202 1.00 0.00 H new ATOM 0 HA GLN A 33 4.623 5.043 -0.247 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.880 6.880 2.047 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.523 5.265 2.276 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.503 6.407 2.321 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.404 6.139 0.592 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.075 8.019 1.281 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.432 9.644 1.021 1.00 0.00 H new ATOM 439 N CYS A 34 2.576 3.796 1.153 1.00 0.00 N ATOM 440 CA CYS A 34 1.417 2.920 1.100 1.00 0.00 C ATOM 441 C CYS A 34 1.426 1.968 2.283 1.00 0.00 C ATOM 442 O CYS A 34 2.489 1.716 2.860 1.00 0.00 O ATOM 443 CB CYS A 34 1.471 2.147 -0.225 1.00 0.00 C ATOM 444 SG CYS A 34 0.507 2.540 -1.695 1.00 0.00 S ATOM 0 H CYS A 34 3.350 3.454 1.722 1.00 0.00 H new ATOM 0 HA CYS A 34 0.496 3.500 1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.515 2.165 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.230 1.113 0.022 1.00 0.00 H new ATOM 448 N ARG A 35 0.234 1.524 2.698 1.00 0.00 N ATOM 449 CA ARG A 35 0.028 0.828 3.964 1.00 0.00 C ATOM 450 C ARG A 35 -1.075 -0.215 3.815 1.00 0.00 C ATOM 451 O ARG A 35 -2.127 0.120 3.279 1.00 0.00 O ATOM 452 CB ARG A 35 -0.365 1.866 5.034 1.00 0.00 C ATOM 453 CG ARG A 35 0.862 2.683 5.428 1.00 0.00 C ATOM 454 CD ARG A 35 0.587 3.992 6.181 1.00 0.00 C ATOM 455 NE ARG A 35 1.503 5.029 5.671 1.00 0.00 N ATOM 456 CZ ARG A 35 2.011 6.076 6.341 1.00 0.00 C ATOM 457 NH1 ARG A 35 1.554 6.377 7.560 1.00 0.00 N ATOM 458 NH2 ARG A 35 2.975 6.816 5.777 1.00 0.00 N ATOM 0 H ARG A 35 -0.621 1.641 2.155 1.00 0.00 H new ATOM 0 HA ARG A 35 0.944 0.317 4.261 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.144 2.524 4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.776 1.363 5.909 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.505 2.059 6.048 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.423 2.919 4.523 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.449 4.299 6.039 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.734 3.851 7.252 1.00 0.00 H new ATOM 0 HE ARG A 35 1.784 4.941 4.694 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.818 5.811 7.983 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.941 7.173 8.068 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.318 6.582 4.845 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.366 7.613 6.279 1.00 0.00 H new ATOM 469 N CYS A 36 -0.858 -1.448 4.293 1.00 0.00 N ATOM 470 CA CYS A 36 -1.907 -2.460 4.438 1.00 0.00 C ATOM 471 C CYS A 36 -2.347 -2.594 5.890 1.00 0.00 C ATOM 472 O CYS A 36 -1.656 -2.162 6.812 1.00 0.00 O ATOM 473 CB CYS A 36 -1.541 -3.839 3.876 1.00 0.00 C ATOM 474 SG CYS A 36 0.171 -4.286 3.590 1.00 0.00 S ATOM 0 H CYS A 36 0.062 -1.772 4.592 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.735 -2.092 3.832 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.957 -4.583 4.555 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.064 -3.947 2.926 1.00 0.00 H new ATOM 478 N TYR A 37 -3.499 -3.231 6.089 1.00 0.00 N ATOM 479 CA TYR A 37 -4.119 -3.528 7.367 1.00 0.00 C ATOM 480 C TYR A 37 -3.970 -5.020 7.669 1.00 0.00 C ATOM 481 O TYR A 37 -3.995 -5.843 6.755 1.00 0.00 O ATOM 482 CB TYR A 37 -5.592 -3.118 7.276 1.00 0.00 C ATOM 483 CG TYR A 37 -6.422 -3.493 8.486 1.00 0.00 C ATOM 484 CD1 TYR A 37 -6.225 -2.829 9.710 1.00 0.00 C ATOM 485 CD2 TYR A 37 -7.393 -4.506 8.385 1.00 0.00 C ATOM 486 CE1 TYR A 37 -7.005 -3.170 10.828 1.00 0.00 C ATOM 487 CE2 TYR A 37 -8.174 -4.840 9.500 1.00 0.00 C ATOM 488 CZ TYR A 37 -7.986 -4.169 10.722 1.00 0.00 C ATOM 489 OH TYR A 37 -8.768 -4.485 11.793 1.00 0.00 O ATOM 0 H TYR A 37 -4.056 -3.574 5.306 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.642 -2.978 8.178 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.648 -2.039 7.133 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -6.031 -3.580 6.392 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.474 -2.057 9.791 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.537 -5.026 7.449 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -6.850 -2.663 11.769 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.922 -5.615 9.421 1.00 0.00 H new ATOM 0 HH TYR A 37 -9.394 -5.196 11.543 1.00 0.00 H new TER 498 TYR A 37