USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 : A 1 ALA N :NH3+ -104:sc= 0.0863 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0916 USER MOD Single : A 10 ASN : amide:sc= -0.625 K(o=-0.62,f=-1.6) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.563 F(o=-3.9!,f=-0.56) USER MOD Single : A 13 HIS : no HE2:sc= 1.22 K(o=1.2,f=-4.6!) USER MOD Single : A 19 HIS : no HD1:sc= -1 K(o=-1,f=-2.3!) USER MOD Single : A 25 TYR OH : rot -112:sc= 1.1 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0145 USER MOD Single : A 31 ASN : amide:sc= -0.094 K(o=-0.094,f=-12!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0935) USER MOD Single : A 40 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.968 6.352 5.914 1.00 0.00 N ATOM 2 CA ALA A 1 1.892 7.506 5.858 1.00 0.00 C ATOM 3 C ALA A 1 1.612 8.364 4.626 1.00 0.00 C ATOM 4 O ALA A 1 0.964 7.919 3.679 1.00 0.00 O ATOM 5 CB ALA A 1 3.335 7.032 5.869 1.00 0.00 C ATOM 0 H1 ALA A 1 0.235 6.528 6.631 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.519 6.221 4.985 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.499 5.494 6.166 1.00 0.00 H new ATOM 0 HA ALA A 1 1.727 8.122 6.742 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.001 7.894 5.827 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.526 6.469 6.783 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.514 6.392 5.005 1.00 0.00 H new ATOM 13 N THR A 2 2.095 9.601 4.659 1.00 0.00 N ATOM 14 CA THR A 2 1.910 10.571 3.575 1.00 0.00 C ATOM 15 C THR A 2 2.842 10.295 2.384 1.00 0.00 C ATOM 16 O THR A 2 3.257 11.205 1.658 1.00 0.00 O ATOM 17 CB THR A 2 2.209 11.959 4.117 1.00 0.00 C ATOM 18 OG1 THR A 2 1.691 12.071 5.451 1.00 0.00 O ATOM 19 CG2 THR A 2 1.605 13.053 3.250 1.00 0.00 C ATOM 0 H THR A 2 2.632 9.967 5.445 1.00 0.00 H new ATOM 0 HA THR A 2 0.883 10.491 3.220 1.00 0.00 H new ATOM 0 HB THR A 2 3.291 12.090 4.114 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.884 12.965 5.803 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.844 14.028 3.675 1.00 0.00 H new ATOM 0 HG22 THR A 2 2.015 12.986 2.242 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.523 12.930 3.210 1.00 0.00 H new ATOM 27 N CYS A 3 3.166 9.039 2.220 1.00 0.00 N ATOM 28 CA CYS A 3 4.047 8.555 1.163 1.00 0.00 C ATOM 29 C CYS A 3 3.636 9.058 -0.221 1.00 0.00 C ATOM 30 O CYS A 3 2.453 9.281 -0.497 1.00 0.00 O ATOM 31 CB CYS A 3 4.063 7.028 1.171 1.00 0.00 C ATOM 32 SG CYS A 3 4.315 6.312 2.826 1.00 0.00 S ATOM 0 H CYS A 3 2.821 8.297 2.828 1.00 0.00 H new ATOM 0 HA CYS A 3 5.044 8.947 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.121 6.661 0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.854 6.678 0.508 1.00 0.00 H new ATOM 37 N ASP A 4 4.645 9.207 -1.075 1.00 0.00 N ATOM 38 CA ASP A 4 4.495 9.658 -2.447 1.00 0.00 C ATOM 39 C ASP A 4 3.818 11.017 -2.527 1.00 0.00 C ATOM 40 O ASP A 4 2.980 11.253 -3.399 1.00 0.00 O ATOM 41 CB ASP A 4 3.738 8.621 -3.271 1.00 0.00 C ATOM 42 CG ASP A 4 4.664 7.653 -3.986 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.898 7.803 -3.875 1.00 0.00 O ATOM 44 OD2 ASP A 4 4.161 6.748 -4.687 1.00 0.00 O ATOM 0 H ASP A 4 5.613 9.011 -0.821 1.00 0.00 H new ATOM 0 HA ASP A 4 5.494 9.773 -2.867 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.068 8.062 -2.618 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.114 9.131 -4.005 1.00 0.00 H new ATOM 49 N LEU A 5 4.208 11.909 -1.614 1.00 0.00 N ATOM 50 CA LEU A 5 3.667 13.262 -1.556 1.00 0.00 C ATOM 51 C LEU A 5 2.142 13.220 -1.521 1.00 0.00 C ATOM 52 O LEU A 5 1.463 13.755 -2.400 1.00 0.00 O ATOM 53 CB LEU A 5 4.173 14.095 -2.736 1.00 0.00 C ATOM 54 CG LEU A 5 3.888 15.596 -2.648 1.00 0.00 C ATOM 55 CD1 LEU A 5 4.466 16.177 -1.366 1.00 0.00 C ATOM 56 CD2 LEU A 5 4.458 16.315 -3.859 1.00 0.00 C ATOM 0 H LEU A 5 4.906 11.711 -0.897 1.00 0.00 H new ATOM 0 HA LEU A 5 4.013 13.740 -0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.250 13.951 -2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.723 13.710 -3.651 1.00 0.00 H new ATOM 0 HG LEU A 5 2.808 15.740 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.253 17.245 -1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.015 15.681 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.545 16.021 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.247 17.382 -3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.536 16.160 -3.900 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.000 15.920 -4.766 1.00 0.00 H new ATOM 68 N ALA A 6 1.621 12.551 -0.506 1.00 0.00 N ATOM 69 CA ALA A 6 0.187 12.392 -0.330 1.00 0.00 C ATOM 70 C ALA A 6 -0.481 13.692 0.124 1.00 0.00 C ATOM 71 O ALA A 6 -0.965 13.794 1.254 1.00 0.00 O ATOM 72 CB ALA A 6 -0.084 11.272 0.661 1.00 0.00 C ATOM 0 H ALA A 6 2.180 12.103 0.220 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.247 12.133 -1.296 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.160 11.154 0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.340 10.341 0.283 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.373 11.516 1.620 1.00 0.00 H new ATOM 78 N SER A 7 -0.505 14.678 -0.762 1.00 0.00 N ATOM 79 CA SER A 7 -1.113 15.968 -0.473 1.00 0.00 C ATOM 80 C SER A 7 -2.641 15.849 -0.473 1.00 0.00 C ATOM 81 O SER A 7 -3.221 15.231 0.422 1.00 0.00 O ATOM 82 CB SER A 7 -0.639 17.002 -1.498 1.00 0.00 C ATOM 83 OG SER A 7 -0.807 16.517 -2.821 1.00 0.00 O ATOM 0 H SER A 7 -0.105 14.606 -1.698 1.00 0.00 H new ATOM 0 HA SER A 7 -0.805 16.298 0.519 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.200 17.928 -1.372 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.411 17.238 -1.324 1.00 0.00 H new ATOM 0 HG SER A 7 -0.499 17.194 -3.459 1.00 0.00 H new ATOM 89 N ILE A 8 -3.290 16.421 -1.480 1.00 0.00 N ATOM 90 CA ILE A 8 -4.741 16.352 -1.587 1.00 0.00 C ATOM 91 C ILE A 8 -5.178 14.918 -1.869 1.00 0.00 C ATOM 92 O ILE A 8 -6.098 14.394 -1.241 1.00 0.00 O ATOM 93 CB ILE A 8 -5.286 17.301 -2.679 1.00 0.00 C ATOM 94 CG1 ILE A 8 -4.525 17.115 -3.998 1.00 0.00 C ATOM 95 CG2 ILE A 8 -5.200 18.745 -2.209 1.00 0.00 C ATOM 96 CD1 ILE A 8 -5.010 18.012 -5.114 1.00 0.00 C ATOM 0 H ILE A 8 -2.835 16.937 -2.233 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.157 16.677 -0.634 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.332 17.053 -2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.466 17.306 -3.826 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.614 16.076 -4.315 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.587 19.404 -2.986 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.791 18.868 -1.302 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.160 18.999 -2.002 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.424 17.823 -6.014 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.061 17.806 -5.316 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.895 19.055 -4.819 1.00 0.00 H new ATOM 108 N PHE A 9 -4.480 14.276 -2.792 1.00 0.00 N ATOM 109 CA PHE A 9 -4.753 12.895 -3.147 1.00 0.00 C ATOM 110 C PHE A 9 -3.925 11.964 -2.270 1.00 0.00 C ATOM 111 O PHE A 9 -3.195 11.111 -2.762 1.00 0.00 O ATOM 112 CB PHE A 9 -4.474 12.651 -4.638 1.00 0.00 C ATOM 113 CG PHE A 9 -3.336 13.462 -5.202 1.00 0.00 C ATOM 114 CD1 PHE A 9 -2.078 13.437 -4.620 1.00 0.00 C ATOM 115 CD2 PHE A 9 -3.532 14.254 -6.323 1.00 0.00 C ATOM 116 CE1 PHE A 9 -1.040 14.183 -5.144 1.00 0.00 C ATOM 117 CE2 PHE A 9 -2.498 15.003 -6.850 1.00 0.00 C ATOM 118 CZ PHE A 9 -1.251 14.967 -6.260 1.00 0.00 C ATOM 0 H PHE A 9 -3.711 14.697 -3.314 1.00 0.00 H new ATOM 0 HA PHE A 9 -5.808 12.685 -2.973 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.258 11.593 -4.786 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -5.378 12.874 -5.205 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.907 12.826 -3.746 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.505 14.286 -6.790 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.065 14.153 -4.681 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.665 15.616 -7.723 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.441 15.552 -6.671 1.00 0.00 H new ATOM 128 N ASN A 10 -4.045 12.167 -0.961 1.00 0.00 N ATOM 129 CA ASN A 10 -3.317 11.392 0.047 1.00 0.00 C ATOM 130 C ASN A 10 -3.396 9.889 -0.213 1.00 0.00 C ATOM 131 O ASN A 10 -2.454 9.144 0.062 1.00 0.00 O ATOM 132 CB ASN A 10 -3.870 11.721 1.442 1.00 0.00 C ATOM 133 CG ASN A 10 -3.058 11.111 2.575 1.00 0.00 C ATOM 134 OD1 ASN A 10 -3.024 9.893 2.757 1.00 0.00 O ATOM 135 ND2 ASN A 10 -2.405 11.959 3.355 1.00 0.00 N ATOM 0 H ASN A 10 -4.656 12.881 -0.563 1.00 0.00 H new ATOM 0 HA ASN A 10 -2.265 11.671 -0.011 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.898 12.803 1.567 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.898 11.366 1.510 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.851 11.610 4.137 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.456 12.961 3.174 1.00 0.00 H new ATOM 142 N VAL A 11 -4.527 9.457 -0.739 1.00 0.00 N ATOM 143 CA VAL A 11 -4.770 8.048 -1.036 1.00 0.00 C ATOM 144 C VAL A 11 -3.743 7.449 -2.015 1.00 0.00 C ATOM 145 O VAL A 11 -3.655 6.226 -2.145 1.00 0.00 O ATOM 146 CB VAL A 11 -6.201 7.848 -1.587 1.00 0.00 C ATOM 147 CG1 VAL A 11 -6.333 8.426 -2.987 1.00 0.00 C ATOM 148 CG2 VAL A 11 -6.600 6.380 -1.562 1.00 0.00 C ATOM 0 H VAL A 11 -5.307 10.070 -0.975 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.660 7.514 -0.092 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.886 8.390 -0.935 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.349 8.272 -3.350 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.115 9.494 -2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.630 7.928 -3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.611 6.271 -1.955 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.908 5.804 -2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.568 6.012 -0.537 1.00 0.00 H new ATOM 158 N ASN A 12 -2.976 8.300 -2.701 1.00 0.00 N ATOM 159 CA ASN A 12 -1.969 7.833 -3.675 1.00 0.00 C ATOM 160 C ASN A 12 -0.766 7.140 -3.009 1.00 0.00 C ATOM 161 O ASN A 12 0.389 7.426 -3.310 1.00 0.00 O ATOM 162 CB ASN A 12 -1.501 8.977 -4.603 1.00 0.00 C ATOM 163 CG ASN A 12 -0.613 10.043 -3.955 1.00 0.00 C ATOM 164 OD1 ASN A 12 -0.499 10.048 -2.632 1.00 0.00 O flip ATOM 165 ND2 ASN A 12 -0.038 10.876 -4.657 1.00 0.00 N flip ATOM 0 H ASN A 12 -3.028 9.314 -2.605 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.468 7.080 -4.285 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.958 8.540 -5.441 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.382 9.468 -5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.144 10.848 -5.671 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.544 11.593 -4.224 1.00 0.00 H new ATOM 172 N HIS A 13 -1.057 6.195 -2.134 1.00 0.00 N ATOM 173 CA HIS A 13 -0.026 5.423 -1.446 1.00 0.00 C ATOM 174 C HIS A 13 -0.590 4.071 -1.002 1.00 0.00 C ATOM 175 O HIS A 13 0.116 3.068 -0.979 1.00 0.00 O ATOM 176 CB HIS A 13 0.564 6.191 -0.243 1.00 0.00 C ATOM 177 CG HIS A 13 -0.278 6.170 1.002 1.00 0.00 C ATOM 178 ND1 HIS A 13 -1.373 6.986 1.198 1.00 0.00 N ATOM 179 CD2 HIS A 13 -0.189 5.395 2.110 1.00 0.00 C ATOM 180 CE1 HIS A 13 -1.917 6.712 2.369 1.00 0.00 C ATOM 181 NE2 HIS A 13 -1.220 5.750 2.941 1.00 0.00 N ATOM 0 H HIS A 13 -2.010 5.938 -1.877 1.00 0.00 H new ATOM 0 HA HIS A 13 0.789 5.255 -2.150 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.542 5.771 -0.008 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.724 7.228 -0.537 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -1.709 7.690 0.541 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.556 4.638 2.303 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -2.787 7.195 2.788 1.00 0.00 H new ATOM 190 N ALA A 14 -1.872 4.049 -0.645 1.00 0.00 N ATOM 191 CA ALA A 14 -2.517 2.822 -0.212 1.00 0.00 C ATOM 192 C ALA A 14 -2.739 1.883 -1.392 1.00 0.00 C ATOM 193 O ALA A 14 -2.690 0.668 -1.240 1.00 0.00 O ATOM 194 CB ALA A 14 -3.837 3.136 0.476 1.00 0.00 C ATOM 0 H ALA A 14 -2.480 4.868 -0.649 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.862 2.321 0.501 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.310 2.208 0.796 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.653 3.768 1.345 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.495 3.658 -0.219 1.00 0.00 H new ATOM 200 N LEU A 15 -2.990 2.461 -2.564 1.00 0.00 N ATOM 201 CA LEU A 15 -3.236 1.687 -3.780 1.00 0.00 C ATOM 202 C LEU A 15 -2.063 0.773 -4.127 1.00 0.00 C ATOM 203 O LEU A 15 -2.253 -0.426 -4.351 1.00 0.00 O ATOM 204 CB LEU A 15 -3.529 2.618 -4.963 1.00 0.00 C ATOM 205 CG LEU A 15 -4.979 3.100 -5.091 1.00 0.00 C ATOM 206 CD1 LEU A 15 -5.385 3.947 -3.896 1.00 0.00 C ATOM 207 CD2 LEU A 15 -5.162 3.883 -6.383 1.00 0.00 C ATOM 0 H LEU A 15 -3.029 3.471 -2.698 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.106 1.059 -3.585 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.882 3.491 -4.882 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.255 2.102 -5.883 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.626 2.223 -5.115 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.418 4.274 -4.016 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.295 3.357 -2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.734 4.819 -3.830 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.196 4.219 -6.461 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.498 4.748 -6.382 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.923 3.244 -7.233 1.00 0.00 H new ATOM 219 N CYS A 16 -0.860 1.333 -4.184 1.00 0.00 N ATOM 220 CA CYS A 16 0.322 0.547 -4.518 1.00 0.00 C ATOM 221 C CYS A 16 0.584 -0.516 -3.453 1.00 0.00 C ATOM 222 O CYS A 16 0.739 -1.699 -3.769 1.00 0.00 O ATOM 223 CB CYS A 16 1.555 1.453 -4.699 1.00 0.00 C ATOM 224 SG CYS A 16 1.879 2.594 -3.308 1.00 0.00 S ATOM 0 H CYS A 16 -0.678 2.320 -4.005 1.00 0.00 H new ATOM 0 HA CYS A 16 0.133 0.042 -5.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.433 0.823 -4.846 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.427 2.039 -5.609 1.00 0.00 H new ATOM 229 N ALA A 17 0.623 -0.090 -2.197 1.00 0.00 N ATOM 230 CA ALA A 17 0.872 -0.994 -1.083 1.00 0.00 C ATOM 231 C ALA A 17 -0.151 -2.125 -1.017 1.00 0.00 C ATOM 232 O ALA A 17 0.230 -3.281 -0.863 1.00 0.00 O ATOM 233 CB ALA A 17 0.891 -0.221 0.227 1.00 0.00 C ATOM 0 H ALA A 17 0.484 0.883 -1.924 1.00 0.00 H new ATOM 0 HA ALA A 17 1.848 -1.451 -1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.078 -0.908 1.052 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.680 0.530 0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.071 0.269 0.374 1.00 0.00 H new ATOM 239 N ALA A 18 -1.438 -1.796 -1.127 1.00 0.00 N ATOM 240 CA ALA A 18 -2.500 -2.805 -1.067 1.00 0.00 C ATOM 241 C ALA A 18 -2.272 -3.911 -2.089 1.00 0.00 C ATOM 242 O ALA A 18 -2.385 -5.097 -1.769 1.00 0.00 O ATOM 243 CB ALA A 18 -3.862 -2.163 -1.283 1.00 0.00 C ATOM 0 H ALA A 18 -1.772 -0.841 -1.258 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.475 -3.252 -0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.637 -2.928 -1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.040 -1.417 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.887 -1.683 -2.261 1.00 0.00 H new ATOM 249 N HIS A 19 -1.935 -3.510 -3.308 1.00 0.00 N ATOM 250 CA HIS A 19 -1.669 -4.449 -4.393 1.00 0.00 C ATOM 251 C HIS A 19 -0.542 -5.404 -4.007 1.00 0.00 C ATOM 252 O HIS A 19 -0.654 -6.619 -4.163 1.00 0.00 O ATOM 253 CB HIS A 19 -1.293 -3.664 -5.661 1.00 0.00 C ATOM 254 CG HIS A 19 -0.845 -4.501 -6.830 1.00 0.00 C ATOM 255 ND1 HIS A 19 0.271 -5.313 -6.802 1.00 0.00 N ATOM 256 CD2 HIS A 19 -1.354 -4.619 -8.079 1.00 0.00 C ATOM 257 CE1 HIS A 19 0.426 -5.886 -7.975 1.00 0.00 C ATOM 258 NE2 HIS A 19 -0.544 -5.484 -8.773 1.00 0.00 N ATOM 0 H HIS A 19 -1.838 -2.530 -3.573 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.564 -5.040 -4.585 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.154 -3.071 -5.969 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.496 -2.963 -5.411 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -2.235 -4.124 -8.460 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.217 -6.572 -8.241 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.671 -5.768 -9.744 1.00 0.00 H new ATOM 267 N CYS A 20 0.546 -4.839 -3.521 1.00 0.00 N ATOM 268 CA CYS A 20 1.706 -5.621 -3.130 1.00 0.00 C ATOM 269 C CYS A 20 1.434 -6.466 -1.878 1.00 0.00 C ATOM 270 O CYS A 20 1.726 -7.660 -1.863 1.00 0.00 O ATOM 271 CB CYS A 20 2.893 -4.680 -2.941 1.00 0.00 C ATOM 272 SG CYS A 20 3.515 -3.976 -4.507 1.00 0.00 S ATOM 0 H CYS A 20 0.652 -3.834 -3.386 1.00 0.00 H new ATOM 0 HA CYS A 20 1.940 -6.334 -3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.601 -3.867 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.701 -5.220 -2.448 1.00 0.00 H new ATOM 277 N ILE A 21 0.864 -5.850 -0.843 1.00 0.00 N ATOM 278 CA ILE A 21 0.538 -6.545 0.408 1.00 0.00 C ATOM 279 C ILE A 21 -0.290 -7.804 0.152 1.00 0.00 C ATOM 280 O ILE A 21 -0.035 -8.855 0.747 1.00 0.00 O ATOM 281 CB ILE A 21 -0.248 -5.624 1.379 1.00 0.00 C ATOM 282 CG1 ILE A 21 0.645 -4.496 1.898 1.00 0.00 C ATOM 283 CG2 ILE A 21 -0.820 -6.424 2.546 1.00 0.00 C ATOM 284 CD1 ILE A 21 -0.087 -3.483 2.753 1.00 0.00 C ATOM 0 H ILE A 21 0.615 -4.861 -0.844 1.00 0.00 H new ATOM 0 HA ILE A 21 1.489 -6.825 0.862 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.077 -5.184 0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.459 -4.928 2.480 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.097 -3.983 1.049 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.366 -5.756 3.212 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.496 -7.190 2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.007 -6.899 3.095 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.611 -2.714 3.084 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.884 -3.022 2.169 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.516 -3.982 3.622 1.00 0.00 H new ATOM 296 N ALA A 22 -1.283 -7.682 -0.725 1.00 0.00 N ATOM 297 CA ALA A 22 -2.169 -8.792 -1.059 1.00 0.00 C ATOM 298 C ALA A 22 -1.396 -10.021 -1.527 1.00 0.00 C ATOM 299 O ALA A 22 -1.701 -11.145 -1.125 1.00 0.00 O ATOM 300 CB ALA A 22 -3.168 -8.364 -2.124 1.00 0.00 C ATOM 0 H ALA A 22 -1.495 -6.816 -1.221 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.704 -9.068 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.824 -9.201 -2.365 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.764 -7.532 -1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.633 -8.053 -3.021 1.00 0.00 H new ATOM 306 N ARG A 23 -0.393 -9.805 -2.369 1.00 0.00 N ATOM 307 CA ARG A 23 0.424 -10.898 -2.892 1.00 0.00 C ATOM 308 C ARG A 23 1.512 -11.309 -1.898 1.00 0.00 C ATOM 309 O ARG A 23 2.668 -11.470 -2.275 1.00 0.00 O ATOM 310 CB ARG A 23 1.055 -10.511 -4.236 1.00 0.00 C ATOM 311 CG ARG A 23 0.106 -10.596 -5.427 1.00 0.00 C ATOM 312 CD ARG A 23 -0.936 -9.485 -5.413 1.00 0.00 C ATOM 313 NE ARG A 23 -1.712 -9.434 -6.654 1.00 0.00 N ATOM 314 CZ ARG A 23 -2.671 -10.300 -6.989 1.00 0.00 C ATOM 315 NH1 ARG A 23 -3.045 -11.257 -6.153 1.00 0.00 N ATOM 316 NH2 ARG A 23 -3.272 -10.189 -8.165 1.00 0.00 N ATOM 0 H ARG A 23 -0.124 -8.881 -2.706 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.234 -11.753 -3.046 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.437 -9.493 -4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.911 -11.160 -4.422 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.680 -10.541 -6.352 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.397 -11.563 -5.421 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.612 -9.634 -4.571 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.440 -8.527 -5.258 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.504 -8.681 -7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.599 -11.339 -5.240 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.779 -11.912 -6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.001 -9.445 -8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.006 -10.848 -8.427 1.00 0.00 H new ATOM 330 N ARG A 24 1.108 -11.484 -0.639 1.00 0.00 N ATOM 331 CA ARG A 24 1.991 -11.889 0.471 1.00 0.00 C ATOM 332 C ARG A 24 3.267 -11.042 0.563 1.00 0.00 C ATOM 333 O ARG A 24 4.371 -11.570 0.693 1.00 0.00 O ATOM 334 CB ARG A 24 2.327 -13.395 0.423 1.00 0.00 C ATOM 335 CG ARG A 24 3.083 -13.845 -0.811 1.00 0.00 C ATOM 336 CD ARG A 24 3.320 -15.346 -0.824 1.00 0.00 C ATOM 337 NE ARG A 24 4.179 -15.743 -1.939 1.00 0.00 N ATOM 338 CZ ARG A 24 5.495 -15.515 -1.987 1.00 0.00 C ATOM 339 NH1 ARG A 24 6.130 -15.028 -0.926 1.00 0.00 N ATOM 340 NH2 ARG A 24 6.182 -15.799 -3.088 1.00 0.00 N ATOM 0 H ARG A 24 0.139 -11.347 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 24 1.423 -11.701 1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.917 -13.648 1.304 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.398 -13.961 0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.524 -13.560 -1.702 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.041 -13.327 -0.857 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.779 -15.651 0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.365 -15.866 -0.896 1.00 0.00 H new ATOM 0 HE ARG A 24 3.747 -16.223 -2.728 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.613 -14.827 -0.070 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.134 -14.856 -0.967 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.705 -16.192 -3.899 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.186 -15.624 -3.122 1.00 0.00 H new ATOM 354 N TYR A 25 3.107 -9.726 0.533 1.00 0.00 N ATOM 355 CA TYR A 25 4.243 -8.816 0.651 1.00 0.00 C ATOM 356 C TYR A 25 3.963 -7.756 1.701 1.00 0.00 C ATOM 357 O TYR A 25 2.851 -7.657 2.218 1.00 0.00 O ATOM 358 CB TYR A 25 4.558 -8.114 -0.674 1.00 0.00 C ATOM 359 CG TYR A 25 5.049 -9.026 -1.767 1.00 0.00 C ATOM 360 CD1 TYR A 25 6.250 -9.712 -1.643 1.00 0.00 C ATOM 361 CD2 TYR A 25 4.315 -9.192 -2.928 1.00 0.00 C ATOM 362 CE1 TYR A 25 6.701 -10.540 -2.650 1.00 0.00 C ATOM 363 CE2 TYR A 25 4.755 -10.019 -3.937 1.00 0.00 C ATOM 364 CZ TYR A 25 5.947 -10.690 -3.794 1.00 0.00 C ATOM 365 OH TYR A 25 6.389 -11.509 -4.808 1.00 0.00 O ATOM 0 H TYR A 25 2.204 -9.263 0.428 1.00 0.00 H new ATOM 0 HA TYR A 25 5.102 -9.422 0.939 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.660 -7.603 -1.022 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.311 -7.347 -0.493 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.839 -9.596 -0.745 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.380 -8.664 -3.045 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.638 -11.067 -2.543 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.168 -10.140 -4.835 1.00 0.00 H new ATOM 0 HH TYR A 25 6.618 -10.966 -5.591 1.00 0.00 H new ATOM 375 N ARG A 26 4.974 -6.949 1.987 1.00 0.00 N ATOM 376 CA ARG A 26 4.851 -5.863 2.951 1.00 0.00 C ATOM 377 C ARG A 26 4.208 -4.665 2.275 1.00 0.00 C ATOM 378 O ARG A 26 3.900 -3.654 2.910 1.00 0.00 O ATOM 379 CB ARG A 26 6.217 -5.468 3.513 1.00 0.00 C ATOM 380 CG ARG A 26 6.878 -6.551 4.347 1.00 0.00 C ATOM 381 CD ARG A 26 8.119 -6.023 5.050 1.00 0.00 C ATOM 382 NE ARG A 26 7.812 -4.889 5.926 1.00 0.00 N ATOM 383 CZ ARG A 26 7.105 -4.981 7.057 1.00 0.00 C ATOM 384 NH1 ARG A 26 6.714 -6.167 7.509 1.00 0.00 N ATOM 385 NH2 ARG A 26 6.810 -3.886 7.745 1.00 0.00 N ATOM 0 H ARG A 26 5.898 -7.027 1.561 1.00 0.00 H new ATOM 0 HA ARG A 26 4.229 -6.202 3.780 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.877 -5.207 2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.102 -4.573 4.124 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.171 -6.927 5.086 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.149 -7.392 3.708 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.571 -6.823 5.637 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.855 -5.718 4.306 1.00 0.00 H new ATOM 0 HE ARG A 26 8.160 -3.969 5.655 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.953 -7.014 6.993 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.175 -6.231 8.372 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.122 -2.974 7.411 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.271 -3.956 8.608 1.00 0.00 H new ATOM 399 N GLY A 27 4.022 -4.798 0.972 1.00 0.00 N ATOM 400 CA GLY A 27 3.427 -3.752 0.178 1.00 0.00 C ATOM 401 C GLY A 27 4.423 -2.710 -0.251 1.00 0.00 C ATOM 402 O GLY A 27 4.588 -2.486 -1.435 1.00 0.00 O ATOM 0 H GLY A 27 4.280 -5.631 0.444 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.964 -4.191 -0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.632 -3.275 0.751 1.00 0.00 H new ATOM 406 N GLY A 28 5.096 -2.077 0.686 1.00 0.00 N ATOM 407 CA GLY A 28 6.065 -1.069 0.313 1.00 0.00 C ATOM 408 C GLY A 28 6.511 -0.223 1.481 1.00 0.00 C ATOM 409 O GLY A 28 5.698 0.167 2.322 1.00 0.00 O ATOM 0 H GLY A 28 4.995 -2.236 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.934 -1.554 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.634 -0.424 -0.453 1.00 0.00 H new ATOM 413 N TYR A 29 7.796 0.079 1.524 1.00 0.00 N ATOM 414 CA TYR A 29 8.343 0.908 2.580 1.00 0.00 C ATOM 415 C TYR A 29 8.585 2.307 2.034 1.00 0.00 C ATOM 416 O TYR A 29 9.053 2.467 0.907 1.00 0.00 O ATOM 417 CB TYR A 29 9.640 0.307 3.145 1.00 0.00 C ATOM 418 CG TYR A 29 10.802 0.282 2.174 1.00 0.00 C ATOM 419 CD1 TYR A 29 11.689 1.352 2.086 1.00 0.00 C ATOM 420 CD2 TYR A 29 11.012 -0.808 1.344 1.00 0.00 C ATOM 421 CE1 TYR A 29 12.747 1.331 1.198 1.00 0.00 C ATOM 422 CE2 TYR A 29 12.068 -0.836 0.457 1.00 0.00 C ATOM 423 CZ TYR A 29 12.932 0.233 0.387 1.00 0.00 C ATOM 424 OH TYR A 29 13.982 0.203 -0.502 1.00 0.00 O ATOM 0 H TYR A 29 8.481 -0.239 0.838 1.00 0.00 H new ATOM 0 HA TYR A 29 7.629 0.957 3.402 1.00 0.00 H new ATOM 0 HB2 TYR A 29 9.934 0.876 4.027 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.438 -0.712 3.475 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.547 2.213 2.723 1.00 0.00 H new ATOM 0 HD2 TYR A 29 10.337 -1.650 1.393 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.425 2.170 1.140 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.216 -1.695 -0.181 1.00 0.00 H new ATOM 0 HH TYR A 29 13.968 -0.643 -0.996 1.00 0.00 H new ATOM 434 N CYS A 30 8.247 3.311 2.813 1.00 0.00 N ATOM 435 CA CYS A 30 8.424 4.682 2.380 1.00 0.00 C ATOM 436 C CYS A 30 9.772 5.208 2.859 1.00 0.00 C ATOM 437 O CYS A 30 10.006 5.349 4.061 1.00 0.00 O ATOM 438 CB CYS A 30 7.265 5.532 2.898 1.00 0.00 C ATOM 439 SG CYS A 30 5.633 4.803 2.522 1.00 0.00 S ATOM 0 H CYS A 30 7.849 3.206 3.746 1.00 0.00 H new ATOM 0 HA CYS A 30 8.420 4.733 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.364 5.655 3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.324 6.527 2.457 1.00 0.00 H new ATOM 444 N ASN A 31 10.661 5.468 1.909 1.00 0.00 N ATOM 445 CA ASN A 31 12.008 5.955 2.209 1.00 0.00 C ATOM 446 C ASN A 31 11.990 7.437 2.593 1.00 0.00 C ATOM 447 O ASN A 31 10.964 7.952 3.045 1.00 0.00 O ATOM 448 CB ASN A 31 12.923 5.717 0.998 1.00 0.00 C ATOM 449 CG ASN A 31 12.485 6.477 -0.244 1.00 0.00 C ATOM 450 OD1 ASN A 31 11.313 6.473 -0.605 1.00 0.00 O ATOM 451 ND2 ASN A 31 13.425 7.119 -0.914 1.00 0.00 N ATOM 0 H ASN A 31 10.474 5.349 0.913 1.00 0.00 H new ATOM 0 HA ASN A 31 12.396 5.402 3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.940 6.012 1.256 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.947 4.651 0.774 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.186 7.634 -1.762 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.390 7.100 -0.584 1.00 0.00 H new ATOM 458 N SER A 32 13.118 8.121 2.412 1.00 0.00 N ATOM 459 CA SER A 32 13.218 9.540 2.743 1.00 0.00 C ATOM 460 C SER A 32 12.235 10.348 1.900 1.00 0.00 C ATOM 461 O SER A 32 11.479 11.175 2.417 1.00 0.00 O ATOM 462 CB SER A 32 14.652 10.035 2.517 1.00 0.00 C ATOM 463 OG SER A 32 14.799 11.396 2.886 1.00 0.00 O ATOM 0 H SER A 32 13.976 7.715 2.038 1.00 0.00 H new ATOM 0 HA SER A 32 12.965 9.676 3.795 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.344 9.424 3.096 1.00 0.00 H new ATOM 0 HB3 SER A 32 14.919 9.911 1.467 1.00 0.00 H new ATOM 0 HG SER A 32 15.724 11.679 2.731 1.00 0.00 H new ATOM 469 N LYS A 33 12.237 10.079 0.600 1.00 0.00 N ATOM 470 CA LYS A 33 11.348 10.752 -0.335 1.00 0.00 C ATOM 471 C LYS A 33 9.916 10.227 -0.173 1.00 0.00 C ATOM 472 O LYS A 33 8.987 10.697 -0.836 1.00 0.00 O ATOM 473 CB LYS A 33 11.856 10.521 -1.760 1.00 0.00 C ATOM 474 CG LYS A 33 11.182 11.378 -2.813 1.00 0.00 C ATOM 475 CD LYS A 33 11.385 12.858 -2.544 1.00 0.00 C ATOM 476 CE LYS A 33 10.947 13.702 -3.729 1.00 0.00 C ATOM 477 NZ LYS A 33 9.539 13.431 -4.123 1.00 0.00 N ATOM 0 H LYS A 33 12.853 9.391 0.167 1.00 0.00 H new ATOM 0 HA LYS A 33 11.338 11.823 -0.130 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.929 10.713 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 33 11.713 9.472 -2.018 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.581 11.128 -3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.115 11.155 -2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.819 13.149 -1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 33 12.436 13.049 -2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.056 14.758 -3.481 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.604 13.504 -4.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.230 14.141 -4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.473 12.483 -4.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.928 13.480 -3.283 1.00 0.00 H new ATOM 491 N ALA A 34 9.763 9.249 0.723 1.00 0.00 N ATOM 492 CA ALA A 34 8.476 8.623 1.016 1.00 0.00 C ATOM 493 C ALA A 34 7.921 7.917 -0.210 1.00 0.00 C ATOM 494 O ALA A 34 6.715 7.801 -0.379 1.00 0.00 O ATOM 495 CB ALA A 34 7.482 9.651 1.546 1.00 0.00 C ATOM 0 H ALA A 34 10.536 8.868 1.269 1.00 0.00 H new ATOM 0 HA ALA A 34 8.636 7.873 1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.531 9.162 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 34 7.872 10.096 2.461 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.331 10.430 0.799 1.00 0.00 H new ATOM 501 N VAL A 35 8.818 7.437 -1.051 1.00 0.00 N ATOM 502 CA VAL A 35 8.443 6.732 -2.264 1.00 0.00 C ATOM 503 C VAL A 35 7.855 5.364 -1.942 1.00 0.00 C ATOM 504 O VAL A 35 8.366 4.651 -1.076 1.00 0.00 O ATOM 505 CB VAL A 35 9.664 6.569 -3.197 1.00 0.00 C ATOM 506 CG1 VAL A 35 9.334 5.689 -4.391 1.00 0.00 C ATOM 507 CG2 VAL A 35 10.152 7.929 -3.660 1.00 0.00 C ATOM 0 H VAL A 35 9.825 7.524 -0.914 1.00 0.00 H new ATOM 0 HA VAL A 35 7.683 7.326 -2.772 1.00 0.00 H new ATOM 0 HB VAL A 35 10.458 6.080 -2.633 1.00 0.00 H new ATOM 0 HG11 VAL A 35 10.214 5.594 -5.028 1.00 0.00 H new ATOM 0 HG12 VAL A 35 9.030 4.702 -4.043 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.521 6.139 -4.961 1.00 0.00 H new ATOM 0 HG21 VAL A 35 11.013 7.802 -4.317 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.354 8.437 -4.201 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.441 8.526 -2.795 1.00 0.00 H new ATOM 517 N CYS A 36 6.786 5.002 -2.643 1.00 0.00 N ATOM 518 CA CYS A 36 6.137 3.714 -2.440 1.00 0.00 C ATOM 519 C CYS A 36 6.975 2.597 -3.064 1.00 0.00 C ATOM 520 O CYS A 36 6.678 2.125 -4.165 1.00 0.00 O ATOM 521 CB CYS A 36 4.720 3.709 -3.037 1.00 0.00 C ATOM 522 SG CYS A 36 3.780 2.170 -2.721 1.00 0.00 S ATOM 0 H CYS A 36 6.351 5.585 -3.358 1.00 0.00 H new ATOM 0 HA CYS A 36 6.054 3.541 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.163 4.552 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.791 3.864 -4.114 1.00 0.00 H new ATOM 527 N VAL A 37 8.029 2.181 -2.362 1.00 0.00 N ATOM 528 CA VAL A 37 8.905 1.117 -2.843 1.00 0.00 C ATOM 529 C VAL A 37 8.207 -0.230 -2.668 1.00 0.00 C ATOM 530 O VAL A 37 8.569 -1.040 -1.808 1.00 0.00 O ATOM 531 CB VAL A 37 10.264 1.110 -2.111 1.00 0.00 C ATOM 532 CG1 VAL A 37 11.260 0.220 -2.841 1.00 0.00 C ATOM 533 CG2 VAL A 37 10.810 2.524 -1.976 1.00 0.00 C ATOM 0 H VAL A 37 8.296 2.567 -1.456 1.00 0.00 H new ATOM 0 HA VAL A 37 9.108 1.298 -3.898 1.00 0.00 H new ATOM 0 HB VAL A 37 10.110 0.706 -1.110 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.212 0.228 -2.310 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.876 -0.799 -2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.407 0.593 -3.855 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.768 2.496 -1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 37 10.946 2.958 -2.967 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.107 3.133 -1.407 1.00 0.00 H new ATOM 543 N CYS A 38 7.168 -0.412 -3.463 1.00 0.00 N ATOM 544 CA CYS A 38 6.322 -1.593 -3.439 1.00 0.00 C ATOM 545 C CYS A 38 7.107 -2.896 -3.540 1.00 0.00 C ATOM 546 O CYS A 38 7.939 -3.076 -4.433 1.00 0.00 O ATOM 547 CB CYS A 38 5.319 -1.514 -4.591 1.00 0.00 C ATOM 548 SG CYS A 38 3.612 -1.979 -4.159 1.00 0.00 S ATOM 0 H CYS A 38 6.881 0.274 -4.161 1.00 0.00 H new ATOM 0 HA CYS A 38 5.813 -1.604 -2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.315 -0.496 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.663 -2.162 -5.397 1.00 0.00 H new ATOM 553 N ARG A 39 6.790 -3.815 -2.636 1.00 0.00 N ATOM 554 CA ARG A 39 7.399 -5.135 -2.619 1.00 0.00 C ATOM 555 C ARG A 39 6.547 -6.041 -3.483 1.00 0.00 C ATOM 556 O ARG A 39 5.367 -6.227 -3.207 1.00 0.00 O ATOM 557 CB ARG A 39 7.454 -5.697 -1.202 1.00 0.00 C ATOM 558 CG ARG A 39 8.104 -4.767 -0.188 1.00 0.00 C ATOM 559 CD ARG A 39 9.554 -5.146 0.073 1.00 0.00 C ATOM 560 NE ARG A 39 9.668 -6.397 0.825 1.00 0.00 N ATOM 561 CZ ARG A 39 10.824 -6.915 1.249 1.00 0.00 C ATOM 562 NH1 ARG A 39 11.974 -6.316 0.972 1.00 0.00 N ATOM 563 NH2 ARG A 39 10.827 -8.039 1.953 1.00 0.00 N ATOM 0 H ARG A 39 6.104 -3.664 -1.896 1.00 0.00 H new ATOM 0 HA ARG A 39 8.421 -5.072 -2.994 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.440 -5.923 -0.873 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.002 -6.639 -1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.056 -3.741 -0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.545 -4.800 0.747 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.079 -5.245 -0.877 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.044 -4.345 0.626 1.00 0.00 H new ATOM 0 HE ARG A 39 8.810 -6.905 1.039 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.981 -5.452 0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.851 -6.720 1.300 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.947 -8.507 2.170 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.709 -8.435 2.277 1.00 0.00 H new ATOM 577 N ASN A 40 7.126 -6.576 -4.526 1.00 0.00 N ATOM 578 CA ASN A 40 6.398 -7.433 -5.434 1.00 0.00 C ATOM 579 C ASN A 40 7.305 -8.530 -5.975 1.00 0.00 C ATOM 580 O ASN A 40 8.532 -8.449 -5.754 1.00 0.00 O ATOM 581 CB ASN A 40 5.838 -6.604 -6.587 1.00 0.00 C ATOM 582 CG ASN A 40 6.906 -6.121 -7.551 1.00 0.00 C ATOM 583 OD1 ASN A 40 7.878 -5.473 -7.156 1.00 0.00 O ATOM 584 ND2 ASN A 40 6.721 -6.410 -8.830 1.00 0.00 N ATOM 585 OXT ASN A 40 6.793 -9.474 -6.614 1.00 0.00 O ATOM 0 H ASN A 40 8.106 -6.434 -4.771 1.00 0.00 H new ATOM 0 HA ASN A 40 5.575 -7.900 -4.892 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.108 -7.201 -7.134 1.00 0.00 H new ATOM 0 HB3 ASN A 40 5.307 -5.743 -6.182 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.395 -6.094 -9.527 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.904 -6.949 -9.118 1.00 0.00 H new TER 592 ASN A 40