USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : X 1 ALA N :NH3+ 132:sc= 0.0333 (180deg=0) USER MOD Single : X 2 THR OG1 : rot 180:sc= 0 USER MOD Single : X 7 SER OG : rot -176:sc= 0.491 USER MOD Single : X 13 SER OG : rot 180:sc= 0.00228 USER MOD Single : X 14 SER OG : rot 180:sc= 0 USER MOD Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 23 LYS NZ :NH3+ -162:sc= -0.0546 (180deg=-0.359) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 32 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.17) USER MOD Single : X 33 LYS NZ :NH3+ -132:sc= 1.23 (180deg=-1.75!) USER MOD Single : X 36 HIS : no HD1:sc= -1.86! K(o=-1.9!,f=-1) USER MOD Single : X 40 LYS NZ :NH3+ 155:sc= 1.26 (180deg=0.569) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 -3.961 5.749 -10.029 1.00 0.00 N ATOM 2 CA ALA X 1 -2.571 5.798 -9.521 1.00 0.00 C ATOM 3 C ALA X 1 -2.556 5.859 -8.001 1.00 0.00 C ATOM 4 O ALA X 1 -3.448 6.441 -7.383 1.00 0.00 O ATOM 5 CB ALA X 1 -1.830 6.991 -10.101 1.00 0.00 C ATOM 0 H1 ALA X 1 -4.076 6.445 -10.793 1.00 0.00 H new ATOM 0 H2 ALA X 1 -4.163 4.797 -10.395 1.00 0.00 H new ATOM 0 H3 ALA X 1 -4.621 5.970 -9.256 1.00 0.00 H new ATOM 0 HA ALA X 1 -2.063 4.887 -9.837 1.00 0.00 H new ATOM 0 HB1 ALA X 1 -0.811 7.009 -9.715 1.00 0.00 H new ATOM 0 HB2 ALA X 1 -1.805 6.911 -11.188 1.00 0.00 H new ATOM 0 HB3 ALA X 1 -2.342 7.910 -9.817 1.00 0.00 H new ATOM 13 N THR X 2 -1.544 5.251 -7.404 1.00 0.00 N ATOM 14 CA THR X 2 -1.406 5.231 -5.959 1.00 0.00 C ATOM 15 C THR X 2 -1.026 6.611 -5.431 1.00 0.00 C ATOM 16 O THR X 2 -1.554 7.073 -4.419 1.00 0.00 O ATOM 17 CB THR X 2 -0.347 4.200 -5.520 1.00 0.00 C ATOM 18 OG1 THR X 2 -0.611 2.937 -6.147 1.00 0.00 O ATOM 19 CG2 THR X 2 -0.348 4.026 -4.008 1.00 0.00 C ATOM 0 H THR X 2 -0.801 4.762 -7.903 1.00 0.00 H new ATOM 0 HA THR X 2 -2.371 4.945 -5.541 1.00 0.00 H new ATOM 0 HB THR X 2 0.633 4.567 -5.825 1.00 0.00 H new ATOM 0 HG1 THR X 2 0.065 2.285 -5.867 1.00 0.00 H new ATOM 0 HG21 THR X 2 0.408 3.293 -3.726 1.00 0.00 H new ATOM 0 HG22 THR X 2 -0.124 4.981 -3.532 1.00 0.00 H new ATOM 0 HG23 THR X 2 -1.329 3.679 -3.682 1.00 0.00 H new ATOM 27 N CYS X 3 -0.108 7.257 -6.125 1.00 0.00 N ATOM 28 CA CYS X 3 0.358 8.579 -5.735 1.00 0.00 C ATOM 29 C CYS X 3 -0.313 9.675 -6.542 1.00 0.00 C ATOM 30 O CYS X 3 -0.533 9.538 -7.747 1.00 0.00 O ATOM 31 CB CYS X 3 1.872 8.677 -5.900 1.00 0.00 C ATOM 32 SG CYS X 3 2.802 7.354 -5.066 1.00 0.00 S ATOM 0 H CYS X 3 0.333 6.887 -6.967 1.00 0.00 H new ATOM 0 HA CYS X 3 0.093 8.720 -4.687 1.00 0.00 H new ATOM 0 HB2 CYS X 3 2.112 8.659 -6.963 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.207 9.640 -5.514 1.00 0.00 H new ATOM 37 N ASP X 4 -0.616 10.764 -5.859 1.00 0.00 N ATOM 38 CA ASP X 4 -1.251 11.918 -6.465 1.00 0.00 C ATOM 39 C ASP X 4 -0.861 13.161 -5.667 1.00 0.00 C ATOM 40 O ASP X 4 0.300 13.311 -5.274 1.00 0.00 O ATOM 41 CB ASP X 4 -2.777 11.712 -6.505 1.00 0.00 C ATOM 42 CG ASP X 4 -3.512 12.728 -7.367 1.00 0.00 C ATOM 43 OD1 ASP X 4 -3.575 12.541 -8.601 1.00 0.00 O ATOM 44 OD2 ASP X 4 -4.024 13.726 -6.810 1.00 0.00 O ATOM 0 H ASP X 4 -0.427 10.872 -4.863 1.00 0.00 H new ATOM 0 HA ASP X 4 -0.916 12.049 -7.494 1.00 0.00 H new ATOM 0 HB2 ASP X 4 -2.989 10.711 -6.880 1.00 0.00 H new ATOM 0 HB3 ASP X 4 -3.168 11.762 -5.489 1.00 0.00 H new ATOM 49 N LEU X 5 -1.815 14.026 -5.426 1.00 0.00 N ATOM 50 CA LEU X 5 -1.588 15.250 -4.673 1.00 0.00 C ATOM 51 C LEU X 5 -2.592 15.324 -3.533 1.00 0.00 C ATOM 52 O LEU X 5 -2.236 15.611 -2.389 1.00 0.00 O ATOM 53 CB LEU X 5 -1.710 16.470 -5.605 1.00 0.00 C ATOM 54 CG LEU X 5 -1.198 17.811 -5.051 1.00 0.00 C ATOM 55 CD1 LEU X 5 -2.202 18.436 -4.092 1.00 0.00 C ATOM 56 CD2 LEU X 5 0.150 17.628 -4.365 1.00 0.00 C ATOM 0 H LEU X 5 -2.777 13.907 -5.745 1.00 0.00 H new ATOM 0 HA LEU X 5 -0.582 15.251 -4.254 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -1.168 16.252 -6.525 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -2.759 16.590 -5.874 1.00 0.00 H new ATOM 0 HG LEU X 5 -1.072 18.491 -5.894 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -1.809 19.382 -3.719 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -3.142 18.614 -4.614 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -2.375 17.760 -3.255 1.00 0.00 H new ATOM 0 HD21 LEU X 5 0.495 18.587 -3.980 1.00 0.00 H new ATOM 0 HD22 LEU X 5 0.046 16.922 -3.541 1.00 0.00 H new ATOM 0 HD23 LEU X 5 0.874 17.243 -5.083 1.00 0.00 H new ATOM 68 N ALA X 6 -3.850 15.034 -3.844 1.00 0.00 N ATOM 69 CA ALA X 6 -4.908 15.041 -2.841 1.00 0.00 C ATOM 70 C ALA X 6 -4.918 13.724 -2.069 1.00 0.00 C ATOM 71 O ALA X 6 -5.968 13.230 -1.658 1.00 0.00 O ATOM 72 CB ALA X 6 -6.258 15.293 -3.498 1.00 0.00 C ATOM 0 H ALA X 6 -4.162 14.791 -4.784 1.00 0.00 H new ATOM 0 HA ALA X 6 -4.715 15.849 -2.135 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -7.038 15.295 -2.737 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -6.242 16.258 -4.004 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -6.462 14.506 -4.224 1.00 0.00 H new ATOM 78 N SER X 7 -3.731 13.165 -1.887 1.00 0.00 N ATOM 79 CA SER X 7 -3.547 11.907 -1.185 1.00 0.00 C ATOM 80 C SER X 7 -3.533 12.119 0.328 1.00 0.00 C ATOM 81 O SER X 7 -2.582 11.735 1.013 1.00 0.00 O ATOM 82 CB SER X 7 -2.240 11.271 -1.661 1.00 0.00 C ATOM 83 OG SER X 7 -2.214 11.215 -3.078 1.00 0.00 O ATOM 0 H SER X 7 -2.862 13.577 -2.226 1.00 0.00 H new ATOM 0 HA SER X 7 -4.381 11.241 -1.406 1.00 0.00 H new ATOM 0 HB2 SER X 7 -1.391 11.849 -1.296 1.00 0.00 H new ATOM 0 HB3 SER X 7 -2.143 10.267 -1.248 1.00 0.00 H new ATOM 0 HG SER X 7 -1.405 10.746 -3.372 1.00 0.00 H new ATOM 89 N GLY X 8 -4.588 12.747 0.839 1.00 0.00 N ATOM 90 CA GLY X 8 -4.683 13.018 2.260 1.00 0.00 C ATOM 91 C GLY X 8 -3.617 13.991 2.707 1.00 0.00 C ATOM 92 O GLY X 8 -2.945 13.768 3.716 1.00 0.00 O ATOM 0 H GLY X 8 -5.382 13.074 0.289 1.00 0.00 H new ATOM 0 HA2 GLY X 8 -5.668 13.424 2.490 1.00 0.00 H new ATOM 0 HA3 GLY X 8 -4.584 12.086 2.817 1.00 0.00 H new ATOM 96 N PHE X 9 -3.450 15.060 1.930 1.00 0.00 N ATOM 97 CA PHE X 9 -2.444 16.082 2.208 1.00 0.00 C ATOM 98 C PHE X 9 -1.057 15.452 2.221 1.00 0.00 C ATOM 99 O PHE X 9 -0.272 15.640 3.154 1.00 0.00 O ATOM 100 CB PHE X 9 -2.730 16.811 3.528 1.00 0.00 C ATOM 101 CG PHE X 9 -3.870 17.791 3.441 1.00 0.00 C ATOM 102 CD1 PHE X 9 -5.145 17.371 3.091 1.00 0.00 C ATOM 103 CD2 PHE X 9 -3.664 19.134 3.709 1.00 0.00 C ATOM 104 CE1 PHE X 9 -6.188 18.273 3.009 1.00 0.00 C ATOM 105 CE2 PHE X 9 -4.703 20.039 3.628 1.00 0.00 C ATOM 106 CZ PHE X 9 -5.967 19.609 3.277 1.00 0.00 C ATOM 0 H PHE X 9 -4.006 15.241 1.094 1.00 0.00 H new ATOM 0 HA PHE X 9 -2.485 16.828 1.415 1.00 0.00 H new ATOM 0 HB2 PHE X 9 -2.954 16.074 4.299 1.00 0.00 H new ATOM 0 HB3 PHE X 9 -1.831 17.340 3.844 1.00 0.00 H new ATOM 0 HD1 PHE X 9 -5.324 16.327 2.880 1.00 0.00 H new ATOM 0 HD2 PHE X 9 -2.678 19.478 3.985 1.00 0.00 H new ATOM 0 HE1 PHE X 9 -7.176 17.933 2.735 1.00 0.00 H new ATOM 0 HE2 PHE X 9 -4.527 21.083 3.839 1.00 0.00 H new ATOM 0 HZ PHE X 9 -6.781 20.316 3.212 1.00 0.00 H new ATOM 116 N GLY X 10 -0.778 14.694 1.173 1.00 0.00 N ATOM 117 CA GLY X 10 0.493 14.022 1.050 1.00 0.00 C ATOM 118 C GLY X 10 0.796 13.657 -0.385 1.00 0.00 C ATOM 119 O GLY X 10 0.727 14.504 -1.275 1.00 0.00 O ATOM 0 H GLY X 10 -1.420 14.532 0.397 1.00 0.00 H new ATOM 0 HA2 GLY X 10 1.284 14.665 1.437 1.00 0.00 H new ATOM 0 HA3 GLY X 10 0.488 13.120 1.662 1.00 0.00 H new ATOM 123 N VAL X 11 1.134 12.401 -0.615 1.00 0.00 N ATOM 124 CA VAL X 11 1.459 11.936 -1.951 1.00 0.00 C ATOM 125 C VAL X 11 0.877 10.558 -2.209 1.00 0.00 C ATOM 126 O VAL X 11 0.433 10.256 -3.311 1.00 0.00 O ATOM 127 CB VAL X 11 2.980 11.931 -2.154 1.00 0.00 C ATOM 128 CG1 VAL X 11 3.668 10.890 -1.282 1.00 0.00 C ATOM 129 CG2 VAL X 11 3.337 11.753 -3.621 1.00 0.00 C ATOM 0 H VAL X 11 1.191 11.684 0.108 1.00 0.00 H new ATOM 0 HA VAL X 11 1.013 12.623 -2.670 1.00 0.00 H new ATOM 0 HB VAL X 11 3.352 12.905 -1.837 1.00 0.00 H new ATOM 0 HG11 VAL X 11 4.743 10.921 -1.458 1.00 0.00 H new ATOM 0 HG12 VAL X 11 3.466 11.103 -0.232 1.00 0.00 H new ATOM 0 HG13 VAL X 11 3.288 9.899 -1.531 1.00 0.00 H new ATOM 0 HG21 VAL X 11 4.421 11.753 -3.734 1.00 0.00 H new ATOM 0 HG22 VAL X 11 2.935 10.806 -3.981 1.00 0.00 H new ATOM 0 HG23 VAL X 11 2.911 12.572 -4.201 1.00 0.00 H new ATOM 139 N GLY X 12 0.866 9.741 -1.179 1.00 0.00 N ATOM 140 CA GLY X 12 0.308 8.409 -1.295 1.00 0.00 C ATOM 141 C GLY X 12 1.082 7.361 -0.525 1.00 0.00 C ATOM 142 O GLY X 12 1.155 6.211 -0.952 1.00 0.00 O ATOM 0 H GLY X 12 1.234 9.972 -0.256 1.00 0.00 H new ATOM 0 HA2 GLY X 12 -0.722 8.423 -0.939 1.00 0.00 H new ATOM 0 HA3 GLY X 12 0.278 8.127 -2.347 1.00 0.00 H new ATOM 146 N SER X 13 1.658 7.739 0.608 1.00 0.00 N ATOM 147 CA SER X 13 2.418 6.793 1.414 1.00 0.00 C ATOM 148 C SER X 13 1.493 5.892 2.225 1.00 0.00 C ATOM 149 O SER X 13 1.676 4.675 2.256 1.00 0.00 O ATOM 150 CB SER X 13 3.383 7.534 2.336 1.00 0.00 C ATOM 151 OG SER X 13 2.715 8.537 3.083 1.00 0.00 O ATOM 0 H SER X 13 1.615 8.685 0.987 1.00 0.00 H new ATOM 0 HA SER X 13 2.994 6.162 0.738 1.00 0.00 H new ATOM 0 HB2 SER X 13 3.856 6.825 3.016 1.00 0.00 H new ATOM 0 HB3 SER X 13 4.178 7.987 1.745 1.00 0.00 H new ATOM 0 HG SER X 13 3.357 8.993 3.666 1.00 0.00 H new ATOM 157 N SER X 14 0.502 6.493 2.875 1.00 0.00 N ATOM 158 CA SER X 14 -0.449 5.746 3.686 1.00 0.00 C ATOM 159 C SER X 14 -1.163 4.691 2.849 1.00 0.00 C ATOM 160 O SER X 14 -1.238 3.524 3.242 1.00 0.00 O ATOM 161 CB SER X 14 -1.460 6.699 4.315 1.00 0.00 C ATOM 162 OG SER X 14 -0.800 7.716 5.054 1.00 0.00 O ATOM 0 H SER X 14 0.337 7.499 2.855 1.00 0.00 H new ATOM 0 HA SER X 14 0.098 5.236 4.479 1.00 0.00 H new ATOM 0 HB2 SER X 14 -2.075 7.150 3.536 1.00 0.00 H new ATOM 0 HB3 SER X 14 -2.131 6.144 4.970 1.00 0.00 H new ATOM 0 HG SER X 14 -1.465 8.318 5.448 1.00 0.00 H new ATOM 168 N LEU X 15 -1.665 5.097 1.684 1.00 0.00 N ATOM 169 CA LEU X 15 -2.343 4.168 0.796 1.00 0.00 C ATOM 170 C LEU X 15 -1.373 3.087 0.354 1.00 0.00 C ATOM 171 O LEU X 15 -1.674 1.905 0.440 1.00 0.00 O ATOM 172 CB LEU X 15 -2.907 4.877 -0.438 1.00 0.00 C ATOM 173 CG LEU X 15 -3.419 3.924 -1.520 1.00 0.00 C ATOM 174 CD1 LEU X 15 -4.656 3.180 -1.040 1.00 0.00 C ATOM 175 CD2 LEU X 15 -3.709 4.663 -2.816 1.00 0.00 C ATOM 0 H LEU X 15 -1.614 6.056 1.339 1.00 0.00 H new ATOM 0 HA LEU X 15 -3.175 3.727 1.345 1.00 0.00 H new ATOM 0 HB2 LEU X 15 -3.722 5.531 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU X 15 -2.132 5.514 -0.865 1.00 0.00 H new ATOM 0 HG LEU X 15 -2.633 3.196 -1.720 1.00 0.00 H new ATOM 0 HD11 LEU X 15 -5.004 2.508 -1.825 1.00 0.00 H new ATOM 0 HD12 LEU X 15 -4.410 2.602 -0.149 1.00 0.00 H new ATOM 0 HD13 LEU X 15 -5.442 3.897 -0.802 1.00 0.00 H new ATOM 0 HD21 LEU X 15 -4.071 3.958 -3.564 1.00 0.00 H new ATOM 0 HD22 LEU X 15 -4.468 5.425 -2.638 1.00 0.00 H new ATOM 0 HD23 LEU X 15 -2.796 5.137 -3.176 1.00 0.00 H new ATOM 187 N CYS X 16 -0.206 3.517 -0.109 1.00 0.00 N ATOM 188 CA CYS X 16 0.842 2.610 -0.567 1.00 0.00 C ATOM 189 C CYS X 16 1.126 1.531 0.476 1.00 0.00 C ATOM 190 O CYS X 16 1.245 0.351 0.144 1.00 0.00 O ATOM 191 CB CYS X 16 2.117 3.408 -0.867 1.00 0.00 C ATOM 192 SG CYS X 16 3.481 2.443 -1.596 1.00 0.00 S ATOM 0 H CYS X 16 0.042 4.504 -0.178 1.00 0.00 H new ATOM 0 HA CYS X 16 0.502 2.116 -1.477 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.866 4.223 -1.546 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.469 3.862 0.059 1.00 0.00 H new ATOM 197 N ALA X 17 1.220 1.939 1.737 1.00 0.00 N ATOM 198 CA ALA X 17 1.483 1.006 2.823 1.00 0.00 C ATOM 199 C ALA X 17 0.331 0.024 3.009 1.00 0.00 C ATOM 200 O ALA X 17 0.519 -1.187 2.905 1.00 0.00 O ATOM 201 CB ALA X 17 1.743 1.763 4.117 1.00 0.00 C ATOM 0 H ALA X 17 1.118 2.910 2.031 1.00 0.00 H new ATOM 0 HA ALA X 17 2.371 0.432 2.560 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.938 1.053 4.921 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.608 2.414 3.990 1.00 0.00 H new ATOM 0 HB3 ALA X 17 0.870 2.365 4.368 1.00 0.00 H new ATOM 207 N ALA X 18 -0.857 0.557 3.280 1.00 0.00 N ATOM 208 CA ALA X 18 -2.052 -0.259 3.494 1.00 0.00 C ATOM 209 C ALA X 18 -2.332 -1.178 2.310 1.00 0.00 C ATOM 210 O ALA X 18 -2.574 -2.374 2.474 1.00 0.00 O ATOM 211 CB ALA X 18 -3.249 0.641 3.740 1.00 0.00 C ATOM 0 H ALA X 18 -1.020 1.561 3.358 1.00 0.00 H new ATOM 0 HA ALA X 18 -1.874 -0.888 4.366 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.137 0.030 3.899 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -3.068 1.254 4.623 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.403 1.286 2.875 1.00 0.00 H new ATOM 217 N HIS X 19 -2.295 -0.601 1.126 1.00 0.00 N ATOM 218 CA HIS X 19 -2.539 -1.322 -0.113 1.00 0.00 C ATOM 219 C HIS X 19 -1.550 -2.480 -0.282 1.00 0.00 C ATOM 220 O HIS X 19 -1.926 -3.567 -0.715 1.00 0.00 O ATOM 221 CB HIS X 19 -2.470 -0.315 -1.272 1.00 0.00 C ATOM 222 CG HIS X 19 -1.905 -0.821 -2.557 1.00 0.00 C ATOM 223 ND1 HIS X 19 -2.647 -1.449 -3.524 1.00 0.00 N ATOM 224 CD2 HIS X 19 -0.649 -0.746 -3.037 1.00 0.00 C ATOM 225 CE1 HIS X 19 -1.873 -1.732 -4.550 1.00 0.00 C ATOM 226 NE2 HIS X 19 -0.649 -1.316 -4.284 1.00 0.00 N ATOM 0 H HIS X 19 -2.093 0.390 0.992 1.00 0.00 H new ATOM 0 HA HIS X 19 -3.529 -1.778 -0.099 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -3.477 0.055 -1.464 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -1.873 0.538 -0.949 1.00 0.00 H new ATOM 0 HD2 HIS X 19 0.203 -0.315 -2.532 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -2.187 -2.223 -5.459 1.00 0.00 H new ATOM 0 HE2 HIS X 19 0.159 -1.404 -4.901 1.00 0.00 H new ATOM 235 N CYS X 20 -0.292 -2.254 0.066 1.00 0.00 N ATOM 236 CA CYS X 20 0.718 -3.295 -0.055 1.00 0.00 C ATOM 237 C CYS X 20 0.628 -4.309 1.078 1.00 0.00 C ATOM 238 O CYS X 20 1.076 -5.451 0.929 1.00 0.00 O ATOM 239 CB CYS X 20 2.113 -2.698 -0.178 1.00 0.00 C ATOM 240 SG CYS X 20 2.804 -2.922 -1.849 1.00 0.00 S ATOM 0 H CYS X 20 0.052 -1.366 0.432 1.00 0.00 H new ATOM 0 HA CYS X 20 0.516 -3.841 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.075 -1.635 0.059 1.00 0.00 H new ATOM 0 HB3 CYS X 20 2.773 -3.164 0.553 1.00 0.00 H new ATOM 245 N LEU X 21 0.018 -3.916 2.196 1.00 0.00 N ATOM 246 CA LEU X 21 -0.161 -4.829 3.321 1.00 0.00 C ATOM 247 C LEU X 21 -1.027 -5.997 2.875 1.00 0.00 C ATOM 248 O LEU X 21 -0.841 -7.133 3.309 1.00 0.00 O ATOM 249 CB LEU X 21 -0.825 -4.131 4.519 1.00 0.00 C ATOM 250 CG LEU X 21 -0.041 -2.979 5.152 1.00 0.00 C ATOM 251 CD1 LEU X 21 -0.866 -2.313 6.241 1.00 0.00 C ATOM 252 CD2 LEU X 21 1.280 -3.468 5.721 1.00 0.00 C ATOM 0 H LEU X 21 -0.357 -2.979 2.345 1.00 0.00 H new ATOM 0 HA LEU X 21 0.822 -5.177 3.639 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.795 -3.750 4.199 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.015 -4.879 5.289 1.00 0.00 H new ATOM 0 HG LEU X 21 0.172 -2.247 4.373 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -0.295 -1.496 6.682 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -1.788 -1.921 5.811 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -1.108 -3.044 7.013 1.00 0.00 H new ATOM 0 HD21 LEU X 21 1.817 -2.630 6.165 1.00 0.00 H new ATOM 0 HD22 LEU X 21 1.090 -4.223 6.484 1.00 0.00 H new ATOM 0 HD23 LEU X 21 1.881 -3.903 4.923 1.00 0.00 H new ATOM 264 N VAL X 22 -1.965 -5.686 1.989 1.00 0.00 N ATOM 265 CA VAL X 22 -2.885 -6.667 1.431 1.00 0.00 C ATOM 266 C VAL X 22 -2.132 -7.735 0.647 1.00 0.00 C ATOM 267 O VAL X 22 -2.403 -8.931 0.775 1.00 0.00 O ATOM 268 CB VAL X 22 -3.889 -5.985 0.480 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.892 -6.989 -0.057 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.588 -4.826 1.171 1.00 0.00 C ATOM 0 H VAL X 22 -2.109 -4.740 1.636 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.414 -7.130 2.264 1.00 0.00 H new ATOM 0 HB VAL X 22 -3.334 -5.582 -0.367 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -5.590 -6.484 -0.725 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -4.366 -7.771 -0.605 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -5.442 -7.434 0.773 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -5.291 -4.361 0.480 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.127 -5.194 2.044 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -3.848 -4.090 1.485 1.00 0.00 H new ATOM 280 N LYS X 23 -1.194 -7.281 -0.172 1.00 0.00 N ATOM 281 CA LYS X 23 -0.393 -8.173 -1.002 1.00 0.00 C ATOM 282 C LYS X 23 0.525 -9.038 -0.150 1.00 0.00 C ATOM 283 O LYS X 23 0.562 -10.259 -0.304 1.00 0.00 O ATOM 284 CB LYS X 23 0.431 -7.367 -2.009 1.00 0.00 C ATOM 285 CG LYS X 23 -0.411 -6.657 -3.056 1.00 0.00 C ATOM 286 CD LYS X 23 0.457 -5.911 -4.055 1.00 0.00 C ATOM 287 CE LYS X 23 -0.368 -5.360 -5.208 1.00 0.00 C ATOM 288 NZ LYS X 23 -0.998 -6.441 -6.011 1.00 0.00 N ATOM 0 H LYS X 23 -0.967 -6.293 -0.281 1.00 0.00 H new ATOM 0 HA LYS X 23 -1.074 -8.829 -1.544 1.00 0.00 H new ATOM 0 HB2 LYS X 23 1.025 -6.628 -1.471 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.131 -8.035 -2.510 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -1.030 -7.384 -3.582 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -1.088 -5.957 -2.567 1.00 0.00 H new ATOM 0 HD2 LYS X 23 0.972 -5.093 -3.551 1.00 0.00 H new ATOM 0 HD3 LYS X 23 1.225 -6.581 -4.443 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -1.143 -4.701 -4.816 1.00 0.00 H new ATOM 0 HE3 LYS X 23 0.269 -4.755 -5.852 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -1.286 -6.063 -6.936 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -0.315 -7.213 -6.150 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -1.834 -6.804 -5.510 1.00 0.00 H new ATOM 302 N GLY X 24 1.255 -8.405 0.751 1.00 0.00 N ATOM 303 CA GLY X 24 2.152 -9.143 1.615 1.00 0.00 C ATOM 304 C GLY X 24 3.377 -8.347 2.002 1.00 0.00 C ATOM 305 O GLY X 24 4.452 -8.908 2.207 1.00 0.00 O ATOM 0 H GLY X 24 1.244 -7.396 0.901 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.618 -9.441 2.517 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.463 -10.059 1.112 1.00 0.00 H new ATOM 309 N TYR X 25 3.218 -7.041 2.113 1.00 0.00 N ATOM 310 CA TYR X 25 4.320 -6.177 2.491 1.00 0.00 C ATOM 311 C TYR X 25 4.110 -5.655 3.898 1.00 0.00 C ATOM 312 O TYR X 25 2.983 -5.615 4.390 1.00 0.00 O ATOM 313 CB TYR X 25 4.473 -5.011 1.511 1.00 0.00 C ATOM 314 CG TYR X 25 4.898 -5.436 0.124 1.00 0.00 C ATOM 315 CD1 TYR X 25 3.969 -5.915 -0.789 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.229 -5.356 -0.269 1.00 0.00 C ATOM 317 CE1 TYR X 25 4.349 -6.299 -2.059 1.00 0.00 C ATOM 318 CE2 TYR X 25 6.617 -5.741 -1.538 1.00 0.00 C ATOM 319 CZ TYR X 25 5.674 -6.210 -2.428 1.00 0.00 C ATOM 320 OH TYR X 25 6.054 -6.591 -3.694 1.00 0.00 O ATOM 0 H TYR X 25 2.336 -6.556 1.947 1.00 0.00 H new ATOM 0 HA TYR X 25 5.238 -6.764 2.459 1.00 0.00 H new ATOM 0 HB2 TYR X 25 3.525 -4.478 1.444 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.206 -4.309 1.907 1.00 0.00 H new ATOM 0 HD1 TYR X 25 2.931 -5.989 -0.501 1.00 0.00 H new ATOM 0 HD2 TYR X 25 6.969 -4.988 0.426 1.00 0.00 H new ATOM 0 HE1 TYR X 25 3.613 -6.667 -2.759 1.00 0.00 H new ATOM 0 HE2 TYR X 25 7.654 -5.675 -1.832 1.00 0.00 H new ATOM 0 HH TYR X 25 7.021 -6.466 -3.797 1.00 0.00 H new ATOM 330 N ARG X 26 5.193 -5.274 4.551 1.00 0.00 N ATOM 331 CA ARG X 26 5.129 -4.763 5.906 1.00 0.00 C ATOM 332 C ARG X 26 5.389 -3.265 5.914 1.00 0.00 C ATOM 333 O ARG X 26 5.787 -2.693 6.930 1.00 0.00 O ATOM 334 CB ARG X 26 6.156 -5.477 6.780 1.00 0.00 C ATOM 335 CG ARG X 26 5.943 -6.980 6.885 1.00 0.00 C ATOM 336 CD ARG X 26 4.727 -7.323 7.731 1.00 0.00 C ATOM 337 NE ARG X 26 3.464 -7.012 7.063 1.00 0.00 N ATOM 338 CZ ARG X 26 2.274 -7.121 7.646 1.00 0.00 C ATOM 339 NH1 ARG X 26 2.187 -7.496 8.918 1.00 0.00 N ATOM 340 NH2 ARG X 26 1.173 -6.846 6.958 1.00 0.00 N ATOM 0 H ARG X 26 6.134 -5.310 4.160 1.00 0.00 H new ATOM 0 HA ARG X 26 4.132 -4.948 6.306 1.00 0.00 H new ATOM 0 HB2 ARG X 26 7.152 -5.289 6.379 1.00 0.00 H new ATOM 0 HB3 ARG X 26 6.128 -5.046 7.781 1.00 0.00 H new ATOM 0 HG2 ARG X 26 5.821 -7.400 5.887 1.00 0.00 H new ATOM 0 HG3 ARG X 26 6.829 -7.443 7.319 1.00 0.00 H new ATOM 0 HD2 ARG X 26 4.750 -8.384 7.978 1.00 0.00 H new ATOM 0 HD3 ARG X 26 4.779 -6.776 8.672 1.00 0.00 H new ATOM 0 HE ARG X 26 3.498 -6.693 6.095 1.00 0.00 H new ATOM 0 HH11 ARG X 26 3.034 -7.701 9.448 1.00 0.00 H new ATOM 0 HH12 ARG X 26 1.273 -7.579 9.364 1.00 0.00 H new ATOM 0 HH21 ARG X 26 1.241 -6.552 5.984 1.00 0.00 H new ATOM 0 HH22 ARG X 26 0.259 -6.929 7.403 1.00 0.00 H new ATOM 354 N GLY X 27 5.170 -2.633 4.774 1.00 0.00 N ATOM 355 CA GLY X 27 5.391 -1.212 4.663 1.00 0.00 C ATOM 356 C GLY X 27 5.219 -0.717 3.244 1.00 0.00 C ATOM 357 O GLY X 27 5.332 -1.492 2.290 1.00 0.00 O ATOM 0 H GLY X 27 4.841 -3.083 3.920 1.00 0.00 H new ATOM 0 HA2 GLY X 27 4.695 -0.686 5.317 1.00 0.00 H new ATOM 0 HA3 GLY X 27 6.397 -0.974 5.010 1.00 0.00 H new ATOM 361 N GLY X 28 4.958 0.570 3.111 1.00 0.00 N ATOM 362 CA GLY X 28 4.777 1.174 1.810 1.00 0.00 C ATOM 363 C GLY X 28 4.933 2.674 1.880 1.00 0.00 C ATOM 364 O GLY X 28 4.394 3.319 2.779 1.00 0.00 O ATOM 0 H GLY X 28 4.867 1.218 3.894 1.00 0.00 H new ATOM 0 HA2 GLY X 28 5.504 0.762 1.110 1.00 0.00 H new ATOM 0 HA3 GLY X 28 3.788 0.926 1.425 1.00 0.00 H new ATOM 368 N TYR X 29 5.692 3.230 0.953 1.00 0.00 N ATOM 369 CA TYR X 29 5.942 4.660 0.931 1.00 0.00 C ATOM 370 C TYR X 29 6.075 5.158 -0.501 1.00 0.00 C ATOM 371 O TYR X 29 6.685 4.506 -1.346 1.00 0.00 O ATOM 372 CB TYR X 29 7.209 4.977 1.737 1.00 0.00 C ATOM 373 CG TYR X 29 8.423 4.162 1.327 1.00 0.00 C ATOM 374 CD1 TYR X 29 9.286 4.612 0.335 1.00 0.00 C ATOM 375 CD2 TYR X 29 8.699 2.938 1.929 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.387 3.869 -0.042 1.00 0.00 C ATOM 377 CE2 TYR X 29 9.799 2.192 1.556 1.00 0.00 C ATOM 378 CZ TYR X 29 10.638 2.661 0.571 1.00 0.00 C ATOM 379 OH TYR X 29 11.737 1.919 0.200 1.00 0.00 O ATOM 0 H TYR X 29 6.148 2.711 0.203 1.00 0.00 H new ATOM 0 HA TYR X 29 5.097 5.175 1.388 1.00 0.00 H new ATOM 0 HB2 TYR X 29 7.441 6.036 1.627 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.008 4.803 2.794 1.00 0.00 H new ATOM 0 HD1 TYR X 29 9.092 5.558 -0.149 1.00 0.00 H new ATOM 0 HD2 TYR X 29 8.042 2.566 2.701 1.00 0.00 H new ATOM 0 HE1 TYR X 29 11.049 4.233 -0.814 1.00 0.00 H new ATOM 0 HE2 TYR X 29 10.000 1.245 2.035 1.00 0.00 H new ATOM 0 HH TYR X 29 11.769 1.095 0.730 1.00 0.00 H new ATOM 389 N CYS X 30 5.497 6.312 -0.778 1.00 0.00 N ATOM 390 CA CYS X 30 5.565 6.871 -2.113 1.00 0.00 C ATOM 391 C CYS X 30 6.789 7.764 -2.257 1.00 0.00 C ATOM 392 O CYS X 30 6.950 8.747 -1.529 1.00 0.00 O ATOM 393 CB CYS X 30 4.294 7.653 -2.444 1.00 0.00 C ATOM 394 SG CYS X 30 4.294 8.351 -4.124 1.00 0.00 S ATOM 0 H CYS X 30 4.980 6.875 -0.103 1.00 0.00 H new ATOM 0 HA CYS X 30 5.651 6.046 -2.820 1.00 0.00 H new ATOM 0 HB2 CYS X 30 3.432 6.996 -2.331 1.00 0.00 H new ATOM 0 HB3 CYS X 30 4.175 8.461 -1.722 1.00 0.00 H new ATOM 399 N LYS X 31 7.638 7.427 -3.209 1.00 0.00 N ATOM 400 CA LYS X 31 8.843 8.192 -3.477 1.00 0.00 C ATOM 401 C LYS X 31 8.960 8.397 -4.978 1.00 0.00 C ATOM 402 O LYS X 31 8.749 7.459 -5.749 1.00 0.00 O ATOM 403 CB LYS X 31 10.080 7.466 -2.933 1.00 0.00 C ATOM 404 CG LYS X 31 11.371 8.263 -3.055 1.00 0.00 C ATOM 405 CD LYS X 31 11.397 9.442 -2.098 1.00 0.00 C ATOM 406 CE LYS X 31 12.674 10.253 -2.253 1.00 0.00 C ATOM 407 NZ LYS X 31 12.801 11.297 -1.205 1.00 0.00 N ATOM 0 H LYS X 31 7.513 6.618 -3.817 1.00 0.00 H new ATOM 0 HA LYS X 31 8.783 9.158 -2.976 1.00 0.00 H new ATOM 0 HB2 LYS X 31 9.913 7.223 -1.884 1.00 0.00 H new ATOM 0 HB3 LYS X 31 10.197 6.522 -3.464 1.00 0.00 H new ATOM 0 HG2 LYS X 31 12.221 7.612 -2.853 1.00 0.00 H new ATOM 0 HG3 LYS X 31 11.481 8.622 -4.078 1.00 0.00 H new ATOM 0 HD2 LYS X 31 10.533 10.081 -2.282 1.00 0.00 H new ATOM 0 HD3 LYS X 31 11.315 9.082 -1.072 1.00 0.00 H new ATOM 0 HE2 LYS X 31 13.535 9.586 -2.206 1.00 0.00 H new ATOM 0 HE3 LYS X 31 12.688 10.723 -3.236 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 13.685 11.826 -1.348 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 11.993 11.949 -1.265 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 12.814 10.848 -0.267 1.00 0.00 H new ATOM 421 N ASN X 32 9.262 9.627 -5.381 1.00 0.00 N ATOM 422 CA ASN X 32 9.380 9.987 -6.794 1.00 0.00 C ATOM 423 C ASN X 32 8.039 9.783 -7.490 1.00 0.00 C ATOM 424 O ASN X 32 7.983 9.394 -8.657 1.00 0.00 O ATOM 425 CB ASN X 32 10.468 9.164 -7.499 1.00 0.00 C ATOM 426 CG ASN X 32 11.785 9.159 -6.749 1.00 0.00 C ATOM 427 OD1 ASN X 32 12.332 10.208 -6.412 1.00 0.00 O ATOM 428 ND2 ASN X 32 12.309 7.970 -6.492 1.00 0.00 N ATOM 0 H ASN X 32 9.432 10.403 -4.741 1.00 0.00 H new ATOM 0 HA ASN X 32 9.668 11.037 -6.852 1.00 0.00 H new ATOM 0 HB2 ASN X 32 10.120 8.138 -7.618 1.00 0.00 H new ATOM 0 HB3 ASN X 32 10.628 9.565 -8.500 1.00 0.00 H new ATOM 0 HD21 ASN X 32 13.198 7.901 -5.997 1.00 0.00 H new ATOM 0 HD22 ASN X 32 11.823 7.124 -6.789 1.00 0.00 H new ATOM 435 N LYS X 33 6.963 10.049 -6.748 1.00 0.00 N ATOM 436 CA LYS X 33 5.592 9.910 -7.242 1.00 0.00 C ATOM 437 C LYS X 33 5.274 8.457 -7.605 1.00 0.00 C ATOM 438 O LYS X 33 4.451 8.191 -8.487 1.00 0.00 O ATOM 439 CB LYS X 33 5.350 10.816 -8.457 1.00 0.00 C ATOM 440 CG LYS X 33 5.725 12.276 -8.234 1.00 0.00 C ATOM 441 CD LYS X 33 4.906 12.922 -7.125 1.00 0.00 C ATOM 442 CE LYS X 33 3.423 12.947 -7.458 1.00 0.00 C ATOM 443 NZ LYS X 33 2.668 13.858 -6.556 1.00 0.00 N ATOM 0 H LYS X 33 7.019 10.369 -5.781 1.00 0.00 H new ATOM 0 HA LYS X 33 4.926 10.218 -6.436 1.00 0.00 H new ATOM 0 HB2 LYS X 33 5.921 10.431 -9.302 1.00 0.00 H new ATOM 0 HB3 LYS X 33 4.297 10.761 -8.732 1.00 0.00 H new ATOM 0 HG2 LYS X 33 6.784 12.343 -7.986 1.00 0.00 H new ATOM 0 HG3 LYS X 33 5.579 12.831 -9.160 1.00 0.00 H new ATOM 0 HD2 LYS X 33 5.060 12.376 -6.194 1.00 0.00 H new ATOM 0 HD3 LYS X 33 5.258 13.940 -6.959 1.00 0.00 H new ATOM 0 HE2 LYS X 33 3.288 13.266 -8.492 1.00 0.00 H new ATOM 0 HE3 LYS X 33 3.016 11.939 -7.380 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 1.823 13.369 -6.197 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 3.273 14.135 -5.757 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 2.380 14.707 -7.082 1.00 0.00 H new ATOM 457 N ILE X 34 5.918 7.519 -6.916 1.00 0.00 N ATOM 458 CA ILE X 34 5.696 6.100 -7.160 1.00 0.00 C ATOM 459 C ILE X 34 5.621 5.334 -5.840 1.00 0.00 C ATOM 460 O ILE X 34 6.467 5.506 -4.959 1.00 0.00 O ATOM 461 CB ILE X 34 6.816 5.481 -8.031 1.00 0.00 C ATOM 462 CG1 ILE X 34 6.997 6.272 -9.329 1.00 0.00 C ATOM 463 CG2 ILE X 34 6.499 4.023 -8.342 1.00 0.00 C ATOM 464 CD1 ILE X 34 8.117 5.757 -10.205 1.00 0.00 C ATOM 0 H ILE X 34 6.599 7.718 -6.183 1.00 0.00 H new ATOM 0 HA ILE X 34 4.751 6.017 -7.696 1.00 0.00 H new ATOM 0 HB ILE X 34 7.749 5.527 -7.470 1.00 0.00 H new ATOM 0 HG12 ILE X 34 6.065 6.245 -9.893 1.00 0.00 H new ATOM 0 HG13 ILE X 34 7.191 7.316 -9.083 1.00 0.00 H new ATOM 0 HG21 ILE X 34 7.295 3.600 -8.955 1.00 0.00 H new ATOM 0 HG22 ILE X 34 6.421 3.461 -7.411 1.00 0.00 H new ATOM 0 HG23 ILE X 34 5.554 3.963 -8.882 1.00 0.00 H new ATOM 0 HD11 ILE X 34 8.184 6.367 -11.106 1.00 0.00 H new ATOM 0 HD12 ILE X 34 9.059 5.810 -9.660 1.00 0.00 H new ATOM 0 HD13 ILE X 34 7.916 4.722 -10.482 1.00 0.00 H new ATOM 476 N CYS X 35 4.608 4.491 -5.717 1.00 0.00 N ATOM 477 CA CYS X 35 4.407 3.683 -4.523 1.00 0.00 C ATOM 478 C CYS X 35 5.478 2.600 -4.426 1.00 0.00 C ATOM 479 O CYS X 35 5.487 1.641 -5.206 1.00 0.00 O ATOM 480 CB CYS X 35 3.009 3.053 -4.560 1.00 0.00 C ATOM 481 SG CYS X 35 2.708 1.733 -3.332 1.00 0.00 S ATOM 0 H CYS X 35 3.903 4.347 -6.440 1.00 0.00 H new ATOM 0 HA CYS X 35 4.488 4.320 -3.642 1.00 0.00 H new ATOM 0 HB2 CYS X 35 2.271 3.840 -4.409 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.840 2.644 -5.556 1.00 0.00 H new ATOM 486 N HIS X 36 6.371 2.752 -3.463 1.00 0.00 N ATOM 487 CA HIS X 36 7.433 1.788 -3.247 1.00 0.00 C ATOM 488 C HIS X 36 7.195 1.071 -1.934 1.00 0.00 C ATOM 489 O HIS X 36 7.231 1.676 -0.863 1.00 0.00 O ATOM 490 CB HIS X 36 8.801 2.472 -3.251 1.00 0.00 C ATOM 491 CG HIS X 36 9.156 3.083 -4.571 1.00 0.00 C ATOM 492 ND1 HIS X 36 9.258 2.356 -5.735 1.00 0.00 N ATOM 493 CD2 HIS X 36 9.420 4.364 -4.910 1.00 0.00 C ATOM 494 CE1 HIS X 36 9.571 3.163 -6.729 1.00 0.00 C ATOM 495 NE2 HIS X 36 9.676 4.388 -6.257 1.00 0.00 N ATOM 0 H HIS X 36 6.380 3.540 -2.815 1.00 0.00 H new ATOM 0 HA HIS X 36 7.427 1.062 -4.060 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.814 3.247 -2.485 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.564 1.743 -2.979 1.00 0.00 H new ATOM 0 HD2 HIS X 36 9.428 5.213 -4.243 1.00 0.00 H new ATOM 0 HE1 HIS X 36 9.717 2.869 -7.758 1.00 0.00 H new ATOM 0 HE2 HIS X 36 9.909 5.217 -6.803 1.00 0.00 H new ATOM 504 N CYS X 37 6.918 -0.210 -2.025 1.00 0.00 N ATOM 505 CA CYS X 37 6.637 -1.012 -0.854 1.00 0.00 C ATOM 506 C CYS X 37 7.908 -1.608 -0.273 1.00 0.00 C ATOM 507 O CYS X 37 8.927 -1.716 -0.960 1.00 0.00 O ATOM 508 CB CYS X 37 5.637 -2.094 -1.220 1.00 0.00 C ATOM 509 SG CYS X 37 4.150 -1.429 -2.030 1.00 0.00 S ATOM 0 H CYS X 37 6.881 -0.723 -2.906 1.00 0.00 H new ATOM 0 HA CYS X 37 6.207 -0.375 -0.081 1.00 0.00 H new ATOM 0 HB2 CYS X 37 6.115 -2.816 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.345 -2.633 -0.319 1.00 0.00 H new ATOM 514 N ARG X 38 7.853 -1.978 0.998 1.00 0.00 N ATOM 515 CA ARG X 38 9.011 -2.546 1.664 1.00 0.00 C ATOM 516 C ARG X 38 8.617 -3.732 2.534 1.00 0.00 C ATOM 517 O ARG X 38 7.502 -3.787 3.061 1.00 0.00 O ATOM 518 CB ARG X 38 9.719 -1.482 2.513 1.00 0.00 C ATOM 519 CG ARG X 38 8.882 -0.947 3.667 1.00 0.00 C ATOM 520 CD ARG X 38 9.634 0.113 4.456 1.00 0.00 C ATOM 521 NE ARG X 38 8.871 0.586 5.612 1.00 0.00 N ATOM 522 CZ ARG X 38 9.299 1.528 6.454 1.00 0.00 C ATOM 523 NH1 ARG X 38 10.476 2.114 6.265 1.00 0.00 N ATOM 524 NH2 ARG X 38 8.541 1.883 7.485 1.00 0.00 N ATOM 0 H ARG X 38 7.023 -1.895 1.584 1.00 0.00 H new ATOM 0 HA ARG X 38 9.698 -2.899 0.895 1.00 0.00 H new ATOM 0 HB2 ARG X 38 10.640 -1.906 2.913 1.00 0.00 H new ATOM 0 HB3 ARG X 38 10.004 -0.650 1.869 1.00 0.00 H new ATOM 0 HG2 ARG X 38 7.955 -0.525 3.280 1.00 0.00 H new ATOM 0 HG3 ARG X 38 8.606 -1.768 4.329 1.00 0.00 H new ATOM 0 HD2 ARG X 38 10.587 -0.295 4.794 1.00 0.00 H new ATOM 0 HD3 ARG X 38 9.862 0.956 3.804 1.00 0.00 H new ATOM 0 HE ARG X 38 7.956 0.170 5.784 1.00 0.00 H new ATOM 0 HH11 ARG X 38 11.058 1.844 5.472 1.00 0.00 H new ATOM 0 HH12 ARG X 38 10.797 2.834 6.913 1.00 0.00 H new ATOM 0 HH21 ARG X 38 7.636 1.436 7.630 1.00 0.00 H new ATOM 0 HH22 ARG X 38 8.864 2.603 8.132 1.00 0.00 H new ATOM 538 N ASP X 39 9.552 -4.665 2.669 1.00 0.00 N ATOM 539 CA ASP X 39 9.371 -5.872 3.472 1.00 0.00 C ATOM 540 C ASP X 39 8.313 -6.794 2.899 1.00 0.00 C ATOM 541 O ASP X 39 7.164 -6.792 3.332 1.00 0.00 O ATOM 542 CB ASP X 39 9.033 -5.533 4.925 1.00 0.00 C ATOM 543 CG ASP X 39 10.245 -5.148 5.741 1.00 0.00 C ATOM 544 OD1 ASP X 39 10.987 -4.231 5.329 1.00 0.00 O ATOM 545 OD2 ASP X 39 10.456 -5.750 6.814 1.00 0.00 O ATOM 0 H ASP X 39 10.466 -4.606 2.221 1.00 0.00 H new ATOM 0 HA ASP X 39 10.325 -6.399 3.445 1.00 0.00 H new ATOM 0 HB2 ASP X 39 8.315 -4.713 4.943 1.00 0.00 H new ATOM 0 HB3 ASP X 39 8.548 -6.392 5.389 1.00 0.00 H new ATOM 550 N LYS X 40 8.723 -7.608 1.947 1.00 0.00 N ATOM 551 CA LYS X 40 7.834 -8.574 1.333 1.00 0.00 C ATOM 552 C LYS X 40 8.094 -9.944 1.938 1.00 0.00 C ATOM 553 O LYS X 40 9.168 -10.515 1.751 1.00 0.00 O ATOM 554 CB LYS X 40 8.052 -8.613 -0.183 1.00 0.00 C ATOM 555 CG LYS X 40 7.202 -9.650 -0.902 1.00 0.00 C ATOM 556 CD LYS X 40 5.720 -9.438 -0.641 1.00 0.00 C ATOM 557 CE LYS X 40 4.868 -10.431 -1.411 1.00 0.00 C ATOM 558 NZ LYS X 40 5.193 -11.838 -1.060 1.00 0.00 N ATOM 0 H LYS X 40 9.674 -7.619 1.579 1.00 0.00 H new ATOM 0 HA LYS X 40 6.800 -8.284 1.520 1.00 0.00 H new ATOM 0 HB2 LYS X 40 7.834 -7.629 -0.597 1.00 0.00 H new ATOM 0 HB3 LYS X 40 9.104 -8.817 -0.384 1.00 0.00 H new ATOM 0 HG2 LYS X 40 7.394 -9.599 -1.974 1.00 0.00 H new ATOM 0 HG3 LYS X 40 7.491 -10.649 -0.574 1.00 0.00 H new ATOM 0 HD2 LYS X 40 5.520 -9.537 0.426 1.00 0.00 H new ATOM 0 HD3 LYS X 40 5.442 -8.423 -0.924 1.00 0.00 H new ATOM 0 HE2 LYS X 40 3.815 -10.241 -1.205 1.00 0.00 H new ATOM 0 HE3 LYS X 40 5.015 -10.281 -2.481 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 4.368 -12.442 -1.248 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 5.997 -12.162 -1.634 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 5.442 -11.896 -0.052 1.00 0.00 H new ATOM 572 N PHE X 41 7.123 -10.468 2.665 1.00 0.00 N ATOM 573 CA PHE X 41 7.281 -11.772 3.285 1.00 0.00 C ATOM 574 C PHE X 41 6.799 -12.872 2.352 1.00 0.00 C ATOM 575 O PHE X 41 7.132 -14.049 2.597 1.00 0.00 O ATOM 576 CB PHE X 41 6.565 -11.835 4.643 1.00 0.00 C ATOM 577 CG PHE X 41 5.119 -11.408 4.632 1.00 0.00 C ATOM 578 CD1 PHE X 41 4.151 -12.169 3.995 1.00 0.00 C ATOM 579 CD2 PHE X 41 4.731 -10.246 5.282 1.00 0.00 C ATOM 580 CE1 PHE X 41 2.826 -11.777 4.004 1.00 0.00 C ATOM 581 CE2 PHE X 41 3.409 -9.849 5.292 1.00 0.00 C ATOM 582 CZ PHE X 41 2.454 -10.615 4.653 1.00 0.00 C ATOM 583 OXT PHE X 41 6.108 -12.552 1.358 1.00 0.00 O ATOM 0 H PHE X 41 6.225 -10.016 2.840 1.00 0.00 H new ATOM 0 HA PHE X 41 8.343 -11.931 3.471 1.00 0.00 H new ATOM 0 HB2 PHE X 41 6.622 -12.857 5.017 1.00 0.00 H new ATOM 0 HB3 PHE X 41 7.107 -11.206 5.350 1.00 0.00 H new ATOM 0 HD1 PHE X 41 4.436 -13.078 3.486 1.00 0.00 H new ATOM 0 HD2 PHE X 41 5.472 -9.644 5.787 1.00 0.00 H new ATOM 0 HE1 PHE X 41 2.081 -12.379 3.504 1.00 0.00 H new ATOM 0 HE2 PHE X 41 3.122 -8.940 5.799 1.00 0.00 H new ATOM 0 HZ PHE X 41 1.419 -10.307 4.660 1.00 0.00 H new TER 593 PHE X 41