USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 10 ASN : amide:sc= -0.379 K(o=-1.2,f=-3.8) USER MOD Set 1.2: A 13 HIS : no HE2:sc= -0.814 K(o=-1.2,f=-2.3) USER MOD Single : A 2 THR OG1 : rot 18:sc= 0.489 USER MOD Single : A 7 SER OG : rot 180:sc= 0.302 USER MOD Single : A 12 ASN :FLIP amide:sc= -1.37 F(o=-5.6!,f=-1.4) USER MOD Single : A 19 HIS : no HD1:sc= -0.502 K(o=-0.5,f=-1.2) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.143 K(o=0.14,f=-9!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 166:sc= -0.242 (180deg=-0.559) USER MOD Single : A 40 ASN : amide:sc= -0.309 K(o=-0.31,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 5.376 6.272 0.455 1.00 0.00 N ATOM 14 CA THR A 2 4.891 7.592 0.023 1.00 0.00 C ATOM 15 C THR A 2 4.123 8.307 1.129 1.00 0.00 C ATOM 16 O THR A 2 3.278 9.167 0.875 1.00 0.00 O ATOM 17 CB THR A 2 3.957 7.417 -1.169 1.00 0.00 C ATOM 18 OG1 THR A 2 4.438 6.360 -2.010 1.00 0.00 O ATOM 19 CG2 THR A 2 3.823 8.697 -1.980 1.00 0.00 C ATOM 0 HA THR A 2 5.762 8.193 -0.239 1.00 0.00 H new ATOM 0 HB THR A 2 2.970 7.166 -0.781 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.069 5.804 -1.508 1.00 0.00 H new ATOM 0 HG21 THR A 2 3.149 8.527 -2.819 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.422 9.489 -1.347 1.00 0.00 H new ATOM 0 HG23 THR A 2 4.802 8.994 -2.356 1.00 0.00 H new ATOM 27 N CYS A 3 4.390 7.914 2.347 1.00 0.00 N ATOM 28 CA CYS A 3 3.703 8.464 3.498 1.00 0.00 C ATOM 29 C CYS A 3 4.210 9.855 3.884 1.00 0.00 C ATOM 30 O CYS A 3 4.359 10.169 5.064 1.00 0.00 O ATOM 31 CB CYS A 3 3.819 7.510 4.683 1.00 0.00 C ATOM 32 SG CYS A 3 5.527 7.177 5.235 1.00 0.00 S ATOM 0 H CYS A 3 5.088 7.205 2.574 1.00 0.00 H new ATOM 0 HA CYS A 3 2.655 8.578 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.256 7.923 5.520 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.347 6.564 4.417 1.00 0.00 H new ATOM 37 N ASP A 4 4.450 10.685 2.888 1.00 0.00 N ATOM 38 CA ASP A 4 4.918 12.049 3.112 1.00 0.00 C ATOM 39 C ASP A 4 4.043 13.024 2.353 1.00 0.00 C ATOM 40 O ASP A 4 3.262 13.775 2.941 1.00 0.00 O ATOM 41 CB ASP A 4 6.374 12.215 2.659 1.00 0.00 C ATOM 42 CG ASP A 4 7.390 11.704 3.663 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.036 11.522 4.846 1.00 0.00 O ATOM 44 OD2 ASP A 4 8.564 11.513 3.277 1.00 0.00 O ATOM 0 H ASP A 4 4.329 10.440 1.905 1.00 0.00 H new ATOM 0 HA ASP A 4 4.861 12.254 4.181 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.513 11.688 1.715 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.567 13.270 2.466 1.00 0.00 H new ATOM 49 N LEU A 5 4.186 12.990 1.044 1.00 0.00 N ATOM 50 CA LEU A 5 3.432 13.850 0.144 1.00 0.00 C ATOM 51 C LEU A 5 3.664 13.405 -1.295 1.00 0.00 C ATOM 52 O LEU A 5 4.787 13.057 -1.665 1.00 0.00 O ATOM 53 CB LEU A 5 3.861 15.314 0.335 1.00 0.00 C ATOM 54 CG LEU A 5 3.072 16.358 -0.465 1.00 0.00 C ATOM 55 CD1 LEU A 5 2.982 17.659 0.314 1.00 0.00 C ATOM 56 CD2 LEU A 5 3.725 16.610 -1.815 1.00 0.00 C ATOM 0 H LEU A 5 4.833 12.361 0.567 1.00 0.00 H new ATOM 0 HA LEU A 5 2.368 13.772 0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.780 15.560 1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.914 15.401 0.067 1.00 0.00 H new ATOM 0 HG LEU A 5 2.067 15.970 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.420 18.392 -0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.476 17.481 1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.986 18.040 0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.148 17.354 -2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.741 16.976 -1.665 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.755 15.681 -2.384 1.00 0.00 H new ATOM 68 N ALA A 6 2.609 13.412 -2.097 1.00 0.00 N ATOM 69 CA ALA A 6 2.707 13.008 -3.494 1.00 0.00 C ATOM 70 C ALA A 6 1.732 13.799 -4.350 1.00 0.00 C ATOM 71 O ALA A 6 1.243 13.314 -5.370 1.00 0.00 O ATOM 72 CB ALA A 6 2.454 11.515 -3.634 1.00 0.00 C ATOM 0 H ALA A 6 1.673 13.693 -1.804 1.00 0.00 H new ATOM 0 HA ALA A 6 3.717 13.220 -3.844 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.531 11.230 -4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.194 10.965 -3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.455 11.279 -3.266 1.00 0.00 H new ATOM 78 N SER A 7 1.471 15.027 -3.926 1.00 0.00 N ATOM 79 CA SER A 7 0.573 15.927 -4.633 1.00 0.00 C ATOM 80 C SER A 7 -0.780 15.261 -4.910 1.00 0.00 C ATOM 81 O SER A 7 -1.340 14.587 -4.043 1.00 0.00 O ATOM 82 CB SER A 7 1.234 16.404 -5.935 1.00 0.00 C ATOM 83 OG SER A 7 0.495 17.457 -6.537 1.00 0.00 O ATOM 0 H SER A 7 1.877 15.428 -3.080 1.00 0.00 H new ATOM 0 HA SER A 7 0.380 16.793 -4.000 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.249 16.743 -5.726 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.314 15.569 -6.631 1.00 0.00 H new ATOM 0 HG SER A 7 0.942 17.740 -7.362 1.00 0.00 H new ATOM 89 N ILE A 8 -1.300 15.465 -6.113 1.00 0.00 N ATOM 90 CA ILE A 8 -2.588 14.910 -6.515 1.00 0.00 C ATOM 91 C ILE A 8 -2.564 13.386 -6.590 1.00 0.00 C ATOM 92 O ILE A 8 -3.580 12.736 -6.356 1.00 0.00 O ATOM 93 CB ILE A 8 -3.045 15.471 -7.878 1.00 0.00 C ATOM 94 CG1 ILE A 8 -1.972 15.235 -8.946 1.00 0.00 C ATOM 95 CG2 ILE A 8 -3.372 16.951 -7.756 1.00 0.00 C ATOM 96 CD1 ILE A 8 -2.413 15.605 -10.344 1.00 0.00 C ATOM 0 H ILE A 8 -0.843 16.019 -6.837 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.296 15.210 -5.743 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.948 14.944 -8.186 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.084 15.813 -8.690 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.683 14.184 -8.932 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.693 17.334 -8.725 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.172 17.088 -7.029 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.486 17.494 -7.427 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.601 15.411 -11.045 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.282 15.009 -10.621 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.674 16.663 -10.375 1.00 0.00 H new ATOM 108 N PHE A 9 -1.417 12.818 -6.931 1.00 0.00 N ATOM 109 CA PHE A 9 -1.297 11.372 -7.043 1.00 0.00 C ATOM 110 C PHE A 9 -0.844 10.746 -5.727 1.00 0.00 C ATOM 111 O PHE A 9 -0.143 9.739 -5.719 1.00 0.00 O ATOM 112 CB PHE A 9 -0.352 10.996 -8.196 1.00 0.00 C ATOM 113 CG PHE A 9 0.994 11.672 -8.161 1.00 0.00 C ATOM 114 CD1 PHE A 9 2.040 11.138 -7.424 1.00 0.00 C ATOM 115 CD2 PHE A 9 1.215 12.834 -8.885 1.00 0.00 C ATOM 116 CE1 PHE A 9 3.278 11.753 -7.406 1.00 0.00 C ATOM 117 CE2 PHE A 9 2.451 13.451 -8.871 1.00 0.00 C ATOM 118 CZ PHE A 9 3.483 12.911 -8.130 1.00 0.00 C ATOM 0 H PHE A 9 -0.560 13.333 -7.134 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.284 10.969 -7.268 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.200 9.917 -8.184 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.840 11.239 -9.140 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.886 10.231 -6.858 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.412 13.262 -9.466 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.084 11.328 -6.826 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.610 14.355 -9.440 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.449 13.393 -8.117 1.00 0.00 H new ATOM 128 N ASN A 10 -1.276 11.338 -4.617 1.00 0.00 N ATOM 129 CA ASN A 10 -0.939 10.839 -3.281 1.00 0.00 C ATOM 130 C ASN A 10 -1.372 9.388 -3.126 1.00 0.00 C ATOM 131 O ASN A 10 -0.728 8.599 -2.428 1.00 0.00 O ATOM 132 CB ASN A 10 -1.604 11.721 -2.210 1.00 0.00 C ATOM 133 CG ASN A 10 -1.419 11.204 -0.789 1.00 0.00 C ATOM 134 OD1 ASN A 10 -1.935 10.150 -0.418 1.00 0.00 O ATOM 135 ND2 ASN A 10 -0.688 11.953 0.019 1.00 0.00 N ATOM 0 H ASN A 10 -1.865 12.171 -4.614 1.00 0.00 H new ATOM 0 HA ASN A 10 0.142 10.884 -3.151 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.194 12.729 -2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.670 11.795 -2.424 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.536 11.663 0.985 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.276 12.821 -0.324 1.00 0.00 H new ATOM 142 N VAL A 11 -2.465 9.058 -3.793 1.00 0.00 N ATOM 143 CA VAL A 11 -3.052 7.722 -3.776 1.00 0.00 C ATOM 144 C VAL A 11 -2.082 6.613 -4.195 1.00 0.00 C ATOM 145 O VAL A 11 -2.388 5.428 -4.032 1.00 0.00 O ATOM 146 CB VAL A 11 -4.294 7.658 -4.684 1.00 0.00 C ATOM 147 CG1 VAL A 11 -5.424 8.492 -4.107 1.00 0.00 C ATOM 148 CG2 VAL A 11 -3.953 8.119 -6.093 1.00 0.00 C ATOM 0 H VAL A 11 -2.981 9.720 -4.373 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.324 7.544 -2.736 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.626 6.621 -4.734 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.292 8.433 -4.764 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.689 8.112 -3.120 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.103 9.530 -4.022 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.844 8.066 -6.719 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.592 9.147 -6.062 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.179 7.475 -6.509 1.00 0.00 H new ATOM 158 N ASN A 12 -0.929 6.977 -4.741 1.00 0.00 N ATOM 159 CA ASN A 12 0.046 5.979 -5.183 1.00 0.00 C ATOM 160 C ASN A 12 0.830 5.354 -4.029 1.00 0.00 C ATOM 161 O ASN A 12 2.031 5.109 -4.135 1.00 0.00 O ATOM 162 CB ASN A 12 1.003 6.546 -6.247 1.00 0.00 C ATOM 163 CG ASN A 12 1.989 7.595 -5.738 1.00 0.00 C ATOM 164 OD1 ASN A 12 1.801 8.088 -4.523 1.00 0.00 O flip ATOM 165 ND2 ASN A 12 2.917 7.972 -6.453 1.00 0.00 N flip ATOM 0 H ASN A 12 -0.644 7.945 -4.889 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.538 5.179 -5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.567 5.721 -6.683 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.410 6.986 -7.049 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.037 7.574 -7.385 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.566 8.682 -6.114 1.00 0.00 H new ATOM 172 N HIS A 13 0.135 5.045 -2.947 1.00 0.00 N ATOM 173 CA HIS A 13 0.768 4.397 -1.808 1.00 0.00 C ATOM 174 C HIS A 13 -0.229 3.523 -1.064 1.00 0.00 C ATOM 175 O HIS A 13 0.106 2.407 -0.670 1.00 0.00 O ATOM 176 CB HIS A 13 1.489 5.397 -0.880 1.00 0.00 C ATOM 177 CG HIS A 13 0.661 6.263 0.024 1.00 0.00 C ATOM 178 ND1 HIS A 13 0.601 7.630 -0.123 1.00 0.00 N ATOM 179 CD2 HIS A 13 -0.016 5.979 1.164 1.00 0.00 C ATOM 180 CE1 HIS A 13 -0.057 8.152 0.889 1.00 0.00 C ATOM 181 NE2 HIS A 13 -0.449 7.175 1.682 1.00 0.00 N ATOM 0 H HIS A 13 -0.861 5.230 -2.832 1.00 0.00 H new ATOM 0 HA HIS A 13 1.551 3.746 -2.195 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.179 4.830 -0.255 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.093 6.054 -1.506 1.00 0.00 H new ATOM 0 HD1 HIS A 13 1.005 8.157 -0.897 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -0.183 4.998 1.585 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.245 9.204 1.044 1.00 0.00 H new ATOM 190 N ALA A 14 -1.457 4.002 -0.906 1.00 0.00 N ATOM 191 CA ALA A 14 -2.486 3.212 -0.238 1.00 0.00 C ATOM 192 C ALA A 14 -2.830 2.008 -1.099 1.00 0.00 C ATOM 193 O ALA A 14 -2.813 0.868 -0.637 1.00 0.00 O ATOM 194 CB ALA A 14 -3.727 4.050 0.027 1.00 0.00 C ATOM 0 H ALA A 14 -1.763 4.921 -1.226 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.104 2.872 0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.479 3.439 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.466 4.895 0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.126 4.418 -0.918 1.00 0.00 H new ATOM 200 N LEU A 15 -3.111 2.281 -2.368 1.00 0.00 N ATOM 201 CA LEU A 15 -3.436 1.246 -3.332 1.00 0.00 C ATOM 202 C LEU A 15 -2.182 0.455 -3.685 1.00 0.00 C ATOM 203 O LEU A 15 -2.223 -0.763 -3.860 1.00 0.00 O ATOM 204 CB LEU A 15 -4.028 1.875 -4.598 1.00 0.00 C ATOM 205 CG LEU A 15 -5.464 2.409 -4.492 1.00 0.00 C ATOM 206 CD1 LEU A 15 -6.388 1.349 -3.917 1.00 0.00 C ATOM 207 CD2 LEU A 15 -5.520 3.683 -3.660 1.00 0.00 C ATOM 0 H LEU A 15 -3.119 3.225 -2.753 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.172 0.572 -2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.381 2.696 -4.905 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.999 1.131 -5.394 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.805 2.654 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.401 1.747 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.384 0.473 -4.565 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.043 1.066 -2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.550 4.036 -3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.151 3.478 -2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.899 4.449 -4.125 1.00 0.00 H new ATOM 219 N CYS A 16 -1.071 1.174 -3.792 1.00 0.00 N ATOM 220 CA CYS A 16 0.214 0.579 -4.130 1.00 0.00 C ATOM 221 C CYS A 16 0.585 -0.525 -3.141 1.00 0.00 C ATOM 222 O CYS A 16 0.772 -1.675 -3.533 1.00 0.00 O ATOM 223 CB CYS A 16 1.293 1.669 -4.157 1.00 0.00 C ATOM 224 SG CYS A 16 2.969 1.083 -4.569 1.00 0.00 S ATOM 0 H CYS A 16 -1.036 2.183 -3.647 1.00 0.00 H new ATOM 0 HA CYS A 16 0.141 0.124 -5.118 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.002 2.430 -4.882 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.323 2.153 -3.181 1.00 0.00 H new ATOM 229 N ALA A 17 0.670 -0.179 -1.859 1.00 0.00 N ATOM 230 CA ALA A 17 1.012 -1.152 -0.824 1.00 0.00 C ATOM 231 C ALA A 17 -0.025 -2.263 -0.742 1.00 0.00 C ATOM 232 O ALA A 17 0.325 -3.436 -0.592 1.00 0.00 O ATOM 233 CB ALA A 17 1.156 -0.465 0.523 1.00 0.00 C ATOM 0 H ALA A 17 0.507 0.766 -1.512 1.00 0.00 H new ATOM 0 HA ALA A 17 1.967 -1.604 -1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.411 -1.204 1.283 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.945 0.285 0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.215 0.018 0.788 1.00 0.00 H new ATOM 239 N ALA A 18 -1.299 -1.891 -0.847 1.00 0.00 N ATOM 240 CA ALA A 18 -2.389 -2.858 -0.786 1.00 0.00 C ATOM 241 C ALA A 18 -2.225 -3.933 -1.853 1.00 0.00 C ATOM 242 O ALA A 18 -2.438 -5.120 -1.590 1.00 0.00 O ATOM 243 CB ALA A 18 -3.730 -2.158 -0.939 1.00 0.00 C ATOM 0 H ALA A 18 -1.601 -0.925 -0.975 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.358 -3.342 0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.532 -2.894 -0.891 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.855 -1.432 -0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.765 -1.645 -1.900 1.00 0.00 H new ATOM 249 N HIS A 19 -1.843 -3.514 -3.056 1.00 0.00 N ATOM 250 CA HIS A 19 -1.643 -4.436 -4.165 1.00 0.00 C ATOM 251 C HIS A 19 -0.506 -5.411 -3.841 1.00 0.00 C ATOM 252 O HIS A 19 -0.587 -6.598 -4.152 1.00 0.00 O ATOM 253 CB HIS A 19 -1.403 -3.642 -5.472 1.00 0.00 C ATOM 254 CG HIS A 19 -0.046 -3.787 -6.106 1.00 0.00 C ATOM 255 ND1 HIS A 19 0.418 -4.965 -6.653 1.00 0.00 N ATOM 256 CD2 HIS A 19 0.942 -2.879 -6.289 1.00 0.00 C ATOM 257 CE1 HIS A 19 1.630 -4.776 -7.140 1.00 0.00 C ATOM 258 NE2 HIS A 19 1.969 -3.519 -6.932 1.00 0.00 N ATOM 0 H HIS A 19 -1.665 -2.536 -3.286 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.539 -5.038 -4.317 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.154 -3.948 -6.200 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.572 -2.585 -5.265 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.924 -1.843 -5.985 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.240 -5.523 -7.626 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.854 -3.092 -7.206 1.00 0.00 H new ATOM 267 N CYS A 20 0.539 -4.908 -3.195 1.00 0.00 N ATOM 268 CA CYS A 20 1.673 -5.738 -2.805 1.00 0.00 C ATOM 269 C CYS A 20 1.215 -6.764 -1.770 1.00 0.00 C ATOM 270 O CYS A 20 1.419 -7.966 -1.940 1.00 0.00 O ATOM 271 CB CYS A 20 2.790 -4.852 -2.250 1.00 0.00 C ATOM 272 SG CYS A 20 3.129 -3.384 -3.278 1.00 0.00 S ATOM 0 H CYS A 20 0.625 -3.927 -2.929 1.00 0.00 H new ATOM 0 HA CYS A 20 2.062 -6.272 -3.672 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.521 -4.528 -1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.702 -5.443 -2.161 1.00 0.00 H new ATOM 277 N ILE A 21 0.567 -6.274 -0.716 1.00 0.00 N ATOM 278 CA ILE A 21 0.038 -7.121 0.351 1.00 0.00 C ATOM 279 C ILE A 21 -0.886 -8.204 -0.213 1.00 0.00 C ATOM 280 O ILE A 21 -0.905 -9.332 0.280 1.00 0.00 O ATOM 281 CB ILE A 21 -0.735 -6.286 1.400 1.00 0.00 C ATOM 282 CG1 ILE A 21 0.176 -5.210 1.998 1.00 0.00 C ATOM 283 CG2 ILE A 21 -1.291 -7.182 2.501 1.00 0.00 C ATOM 284 CD1 ILE A 21 -0.532 -4.269 2.950 1.00 0.00 C ATOM 0 H ILE A 21 0.394 -5.278 -0.577 1.00 0.00 H new ATOM 0 HA ILE A 21 0.891 -7.595 0.835 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.572 -5.799 0.901 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.998 -5.695 2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.616 -4.629 1.188 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.830 -6.574 3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.970 -7.915 2.065 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.470 -7.699 2.999 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.178 -3.536 3.332 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.336 -3.755 2.423 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.949 -4.838 3.781 1.00 0.00 H new ATOM 296 N ALA A 22 -1.641 -7.856 -1.255 1.00 0.00 N ATOM 297 CA ALA A 22 -2.557 -8.798 -1.896 1.00 0.00 C ATOM 298 C ALA A 22 -1.806 -10.024 -2.404 1.00 0.00 C ATOM 299 O ALA A 22 -2.296 -11.149 -2.322 1.00 0.00 O ATOM 300 CB ALA A 22 -3.305 -8.122 -3.038 1.00 0.00 C ATOM 0 H ALA A 22 -1.636 -6.926 -1.674 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.283 -9.126 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.982 -8.838 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.878 -7.280 -2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.591 -7.764 -3.779 1.00 0.00 H new ATOM 306 N ARG A 23 -0.598 -9.803 -2.910 1.00 0.00 N ATOM 307 CA ARG A 23 0.234 -10.893 -3.410 1.00 0.00 C ATOM 308 C ARG A 23 1.029 -11.523 -2.271 1.00 0.00 C ATOM 309 O ARG A 23 2.093 -12.097 -2.490 1.00 0.00 O ATOM 310 CB ARG A 23 1.200 -10.386 -4.485 1.00 0.00 C ATOM 311 CG ARG A 23 0.522 -9.770 -5.696 1.00 0.00 C ATOM 312 CD ARG A 23 1.552 -9.341 -6.729 1.00 0.00 C ATOM 313 NE ARG A 23 0.953 -8.632 -7.857 1.00 0.00 N ATOM 314 CZ ARG A 23 1.655 -8.124 -8.871 1.00 0.00 C ATOM 315 NH1 ARG A 23 2.974 -8.275 -8.918 1.00 0.00 N ATOM 316 NH2 ARG A 23 1.041 -7.461 -9.841 1.00 0.00 N ATOM 0 H ARG A 23 -0.172 -8.879 -2.985 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.423 -11.644 -3.848 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.864 -9.645 -4.040 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.824 -11.216 -4.816 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.166 -10.490 -6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.072 -8.909 -5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.293 -8.699 -6.253 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.081 -10.220 -7.097 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.061 -8.519 -7.870 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.456 -8.782 -8.176 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.505 -7.884 -9.696 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.029 -7.338 -9.813 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.581 -7.074 -10.615 1.00 0.00 H new ATOM 330 N ARG A 24 0.499 -11.403 -1.056 1.00 0.00 N ATOM 331 CA ARG A 24 1.130 -11.942 0.147 1.00 0.00 C ATOM 332 C ARG A 24 2.455 -11.243 0.443 1.00 0.00 C ATOM 333 O ARG A 24 3.317 -11.784 1.137 1.00 0.00 O ATOM 334 CB ARG A 24 1.348 -13.455 0.028 1.00 0.00 C ATOM 335 CG ARG A 24 0.062 -14.246 -0.130 1.00 0.00 C ATOM 336 CD ARG A 24 0.322 -15.745 -0.109 1.00 0.00 C ATOM 337 NE ARG A 24 0.977 -16.176 1.127 1.00 0.00 N ATOM 338 CZ ARG A 24 1.191 -17.451 1.453 1.00 0.00 C ATOM 339 NH1 ARG A 24 0.809 -18.423 0.632 1.00 0.00 N ATOM 340 NH2 ARG A 24 1.791 -17.752 2.598 1.00 0.00 N ATOM 0 H ARG A 24 -0.385 -10.927 -0.877 1.00 0.00 H new ATOM 0 HA ARG A 24 0.450 -11.754 0.978 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.994 -13.654 -0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.875 -13.808 0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.628 -13.984 0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.421 -13.973 -1.068 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.622 -16.277 -0.222 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.945 -16.016 -0.962 1.00 0.00 H new ATOM 0 HE ARG A 24 1.289 -15.456 1.779 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.351 -18.195 -0.250 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.974 -19.398 0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.089 -17.008 3.229 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.955 -18.728 2.847 1.00 0.00 H new ATOM 354 N TYR A 25 2.607 -10.027 -0.064 1.00 0.00 N ATOM 355 CA TYR A 25 3.817 -9.259 0.174 1.00 0.00 C ATOM 356 C TYR A 25 3.616 -8.288 1.320 1.00 0.00 C ATOM 357 O TYR A 25 2.488 -8.032 1.744 1.00 0.00 O ATOM 358 CB TYR A 25 4.292 -8.533 -1.093 1.00 0.00 C ATOM 359 CG TYR A 25 5.133 -9.418 -1.977 1.00 0.00 C ATOM 360 CD1 TYR A 25 4.549 -10.390 -2.772 1.00 0.00 C ATOM 361 CD2 TYR A 25 6.515 -9.303 -1.989 1.00 0.00 C ATOM 362 CE1 TYR A 25 5.319 -11.226 -3.557 1.00 0.00 C ATOM 363 CE2 TYR A 25 7.293 -10.138 -2.763 1.00 0.00 C ATOM 364 CZ TYR A 25 6.691 -11.100 -3.546 1.00 0.00 C ATOM 365 OH TYR A 25 7.467 -11.945 -4.309 1.00 0.00 O ATOM 0 H TYR A 25 1.910 -9.555 -0.640 1.00 0.00 H new ATOM 0 HA TYR A 25 4.604 -9.960 0.453 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.426 -8.181 -1.654 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.869 -7.652 -0.810 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.474 -10.496 -2.778 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.990 -8.547 -1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.848 -11.975 -4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.368 -10.039 -2.756 1.00 0.00 H new ATOM 0 HH TYR A 25 8.413 -11.720 -4.187 1.00 0.00 H new ATOM 375 N ARG A 26 4.717 -7.766 1.821 1.00 0.00 N ATOM 376 CA ARG A 26 4.691 -6.827 2.928 1.00 0.00 C ATOM 377 C ARG A 26 4.103 -5.511 2.471 1.00 0.00 C ATOM 378 O ARG A 26 3.278 -4.907 3.155 1.00 0.00 O ATOM 379 CB ARG A 26 6.100 -6.595 3.463 1.00 0.00 C ATOM 380 CG ARG A 26 6.725 -7.817 4.108 1.00 0.00 C ATOM 381 CD ARG A 26 8.154 -7.536 4.540 1.00 0.00 C ATOM 382 NE ARG A 26 8.251 -6.311 5.334 1.00 0.00 N ATOM 383 CZ ARG A 26 7.783 -6.178 6.577 1.00 0.00 C ATOM 384 NH1 ARG A 26 7.277 -7.223 7.226 1.00 0.00 N ATOM 385 NH2 ARG A 26 7.842 -4.998 7.182 1.00 0.00 N ATOM 0 H ARG A 26 5.653 -7.979 1.475 1.00 0.00 H new ATOM 0 HA ARG A 26 4.075 -7.246 3.724 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.738 -6.263 2.644 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.072 -5.786 4.193 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.133 -8.119 4.972 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.711 -8.650 3.405 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.530 -8.377 5.122 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.790 -7.449 3.659 1.00 0.00 H new ATOM 0 HE ARG A 26 8.707 -5.504 4.909 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.244 -8.137 6.774 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.922 -7.111 8.176 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.244 -4.196 6.697 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.485 -4.893 8.132 1.00 0.00 H new ATOM 399 N GLY A 27 4.545 -5.075 1.307 1.00 0.00 N ATOM 400 CA GLY A 27 4.074 -3.833 0.762 1.00 0.00 C ATOM 401 C GLY A 27 5.206 -2.968 0.301 1.00 0.00 C ATOM 402 O GLY A 27 6.034 -3.390 -0.504 1.00 0.00 O ATOM 0 H GLY A 27 5.227 -5.566 0.729 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.404 -4.033 -0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.493 -3.302 1.516 1.00 0.00 H new ATOM 406 N GLY A 28 5.251 -1.771 0.835 1.00 0.00 N ATOM 407 CA GLY A 28 6.286 -0.837 0.502 1.00 0.00 C ATOM 408 C GLY A 28 6.459 0.190 1.589 1.00 0.00 C ATOM 409 O GLY A 28 5.494 0.792 2.055 1.00 0.00 O ATOM 0 H GLY A 28 4.571 -1.423 1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.225 -1.369 0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.043 -0.340 -0.437 1.00 0.00 H new ATOM 413 N TYR A 29 7.689 0.376 1.993 1.00 0.00 N ATOM 414 CA TYR A 29 8.033 1.323 3.030 1.00 0.00 C ATOM 415 C TYR A 29 8.393 2.661 2.399 1.00 0.00 C ATOM 416 O TYR A 29 8.947 2.700 1.299 1.00 0.00 O ATOM 417 CB TYR A 29 9.201 0.766 3.840 1.00 0.00 C ATOM 418 CG TYR A 29 10.351 0.320 2.971 1.00 0.00 C ATOM 419 CD1 TYR A 29 10.317 -0.908 2.312 1.00 0.00 C ATOM 420 CD2 TYR A 29 11.465 1.126 2.803 1.00 0.00 C ATOM 421 CE1 TYR A 29 11.365 -1.311 1.509 1.00 0.00 C ATOM 422 CE2 TYR A 29 12.516 0.733 2.005 1.00 0.00 C ATOM 423 CZ TYR A 29 12.465 -0.485 1.358 1.00 0.00 C ATOM 424 OH TYR A 29 13.515 -0.873 0.555 1.00 0.00 O ATOM 0 H TYR A 29 8.489 -0.128 1.610 1.00 0.00 H new ATOM 0 HA TYR A 29 7.185 1.480 3.697 1.00 0.00 H new ATOM 0 HB2 TYR A 29 9.551 1.528 4.536 1.00 0.00 H new ATOM 0 HB3 TYR A 29 8.854 -0.077 4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 29 9.459 -1.553 2.431 1.00 0.00 H new ATOM 0 HD2 TYR A 29 11.510 2.080 3.307 1.00 0.00 H new ATOM 0 HE1 TYR A 29 11.327 -2.264 1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.376 1.375 1.886 1.00 0.00 H new ATOM 0 HH TYR A 29 14.205 -0.177 0.559 1.00 0.00 H new ATOM 434 N CYS A 30 8.067 3.753 3.070 1.00 0.00 N ATOM 435 CA CYS A 30 8.370 5.068 2.528 1.00 0.00 C ATOM 436 C CYS A 30 9.855 5.359 2.652 1.00 0.00 C ATOM 437 O CYS A 30 10.405 5.369 3.756 1.00 0.00 O ATOM 438 CB CYS A 30 7.581 6.165 3.249 1.00 0.00 C ATOM 439 SG CYS A 30 6.108 5.569 4.141 1.00 0.00 S ATOM 0 H CYS A 30 7.600 3.758 3.977 1.00 0.00 H new ATOM 0 HA CYS A 30 8.081 5.064 1.477 1.00 0.00 H new ATOM 0 HB2 CYS A 30 8.242 6.666 3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.271 6.913 2.519 1.00 0.00 H new ATOM 444 N ASN A 31 10.498 5.620 1.527 1.00 0.00 N ATOM 445 CA ASN A 31 11.910 5.948 1.534 1.00 0.00 C ATOM 446 C ASN A 31 12.041 7.446 1.781 1.00 0.00 C ATOM 447 O ASN A 31 11.031 8.131 1.956 1.00 0.00 O ATOM 448 CB ASN A 31 12.584 5.531 0.220 1.00 0.00 C ATOM 449 CG ASN A 31 12.140 6.355 -0.974 1.00 0.00 C ATOM 450 OD1 ASN A 31 10.955 6.606 -1.161 1.00 0.00 O ATOM 451 ND2 ASN A 31 13.091 6.760 -1.801 1.00 0.00 N ATOM 0 H ASN A 31 10.066 5.611 0.603 1.00 0.00 H new ATOM 0 HA ASN A 31 12.419 5.398 2.326 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.665 5.619 0.331 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.368 4.480 0.027 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.849 7.302 -2.630 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.066 6.530 -1.609 1.00 0.00 H new ATOM 458 N SER A 32 13.258 7.958 1.800 1.00 0.00 N ATOM 459 CA SER A 32 13.480 9.378 2.038 1.00 0.00 C ATOM 460 C SER A 32 12.738 10.251 1.025 1.00 0.00 C ATOM 461 O SER A 32 12.286 11.349 1.350 1.00 0.00 O ATOM 462 CB SER A 32 14.976 9.678 2.005 1.00 0.00 C ATOM 463 OG SER A 32 15.659 8.925 2.994 1.00 0.00 O ATOM 0 H SER A 32 14.109 7.415 1.654 1.00 0.00 H new ATOM 0 HA SER A 32 13.081 9.619 3.023 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.378 9.443 1.019 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.143 10.742 2.171 1.00 0.00 H new ATOM 0 HG SER A 32 16.617 9.129 2.957 1.00 0.00 H new ATOM 469 N LYS A 33 12.618 9.764 -0.204 1.00 0.00 N ATOM 470 CA LYS A 33 11.944 10.513 -1.258 1.00 0.00 C ATOM 471 C LYS A 33 10.426 10.292 -1.270 1.00 0.00 C ATOM 472 O LYS A 33 9.755 10.751 -2.189 1.00 0.00 O ATOM 473 CB LYS A 33 12.530 10.144 -2.620 1.00 0.00 C ATOM 474 CG LYS A 33 14.010 10.474 -2.761 1.00 0.00 C ATOM 475 CD LYS A 33 14.261 11.977 -2.796 1.00 0.00 C ATOM 476 CE LYS A 33 14.329 12.515 -4.222 1.00 0.00 C ATOM 477 NZ LYS A 33 13.028 12.417 -4.938 1.00 0.00 N ATOM 0 H LYS A 33 12.978 8.855 -0.495 1.00 0.00 H new ATOM 0 HA LYS A 33 12.113 11.570 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.387 9.077 -2.790 1.00 0.00 H new ATOM 0 HB3 LYS A 33 11.975 10.668 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 33 14.560 10.034 -1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.397 10.021 -3.674 1.00 0.00 H new ATOM 0 HD2 LYS A 33 13.467 12.489 -2.253 1.00 0.00 H new ATOM 0 HD3 LYS A 33 15.195 12.200 -2.280 1.00 0.00 H new ATOM 0 HE2 LYS A 33 14.647 13.557 -4.197 1.00 0.00 H new ATOM 0 HE3 LYS A 33 15.087 11.963 -4.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.061 13.000 -5.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.848 11.426 -5.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.264 12.756 -4.319 1.00 0.00 H new ATOM 491 N ALA A 34 9.889 9.610 -0.253 1.00 0.00 N ATOM 492 CA ALA A 34 8.440 9.358 -0.161 1.00 0.00 C ATOM 493 C ALA A 34 7.900 8.644 -1.401 1.00 0.00 C ATOM 494 O ALA A 34 6.869 9.028 -1.950 1.00 0.00 O ATOM 495 CB ALA A 34 7.689 10.663 0.046 1.00 0.00 C ATOM 0 H ALA A 34 10.432 9.222 0.519 1.00 0.00 H new ATOM 0 HA ALA A 34 8.282 8.703 0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.620 10.461 0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.027 11.135 0.969 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.881 11.330 -0.794 1.00 0.00 H new ATOM 501 N VAL A 35 8.592 7.610 -1.836 1.00 0.00 N ATOM 502 CA VAL A 35 8.180 6.840 -3.000 1.00 0.00 C ATOM 503 C VAL A 35 7.705 5.459 -2.560 1.00 0.00 C ATOM 504 O VAL A 35 8.190 4.931 -1.555 1.00 0.00 O ATOM 505 CB VAL A 35 9.340 6.704 -4.016 1.00 0.00 C ATOM 506 CG1 VAL A 35 8.932 5.875 -5.226 1.00 0.00 C ATOM 507 CG2 VAL A 35 9.818 8.077 -4.456 1.00 0.00 C ATOM 0 H VAL A 35 9.451 7.279 -1.398 1.00 0.00 H new ATOM 0 HA VAL A 35 7.361 7.367 -3.490 1.00 0.00 H new ATOM 0 HB VAL A 35 10.158 6.183 -3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.772 5.802 -5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.641 4.876 -4.901 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.090 6.353 -5.728 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.634 7.967 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 35 8.995 8.616 -4.926 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.169 8.636 -3.588 1.00 0.00 H new ATOM 517 N CYS A 36 6.753 4.882 -3.285 1.00 0.00 N ATOM 518 CA CYS A 36 6.238 3.566 -2.938 1.00 0.00 C ATOM 519 C CYS A 36 7.256 2.488 -3.290 1.00 0.00 C ATOM 520 O CYS A 36 7.189 1.874 -4.358 1.00 0.00 O ATOM 521 CB CYS A 36 4.900 3.270 -3.624 1.00 0.00 C ATOM 522 SG CYS A 36 4.101 1.742 -3.016 1.00 0.00 S ATOM 0 H CYS A 36 6.326 5.302 -4.110 1.00 0.00 H new ATOM 0 HA CYS A 36 6.063 3.562 -1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.225 4.112 -3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.061 3.185 -4.699 1.00 0.00 H new ATOM 527 N VAL A 37 8.204 2.267 -2.388 1.00 0.00 N ATOM 528 CA VAL A 37 9.245 1.267 -2.586 1.00 0.00 C ATOM 529 C VAL A 37 8.693 -0.130 -2.290 1.00 0.00 C ATOM 530 O VAL A 37 9.198 -0.853 -1.426 1.00 0.00 O ATOM 531 CB VAL A 37 10.477 1.549 -1.695 1.00 0.00 C ATOM 532 CG1 VAL A 37 11.668 0.707 -2.129 1.00 0.00 C ATOM 533 CG2 VAL A 37 10.834 3.025 -1.724 1.00 0.00 C ATOM 0 H VAL A 37 8.273 2.772 -1.505 1.00 0.00 H new ATOM 0 HA VAL A 37 9.565 1.317 -3.627 1.00 0.00 H new ATOM 0 HB VAL A 37 10.220 1.275 -0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 37 12.521 0.925 -1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 37 11.414 -0.350 -2.050 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.923 0.943 -3.162 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.703 3.202 -1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.064 3.324 -2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.992 3.610 -1.355 1.00 0.00 H new ATOM 543 N CYS A 38 7.638 -0.492 -3.007 1.00 0.00 N ATOM 544 CA CYS A 38 6.995 -1.783 -2.837 1.00 0.00 C ATOM 545 C CYS A 38 7.962 -2.911 -3.152 1.00 0.00 C ATOM 546 O CYS A 38 8.735 -2.833 -4.109 1.00 0.00 O ATOM 547 CB CYS A 38 5.753 -1.896 -3.727 1.00 0.00 C ATOM 548 SG CYS A 38 5.066 -3.587 -3.843 1.00 0.00 S ATOM 0 H CYS A 38 7.207 0.099 -3.718 1.00 0.00 H new ATOM 0 HA CYS A 38 6.686 -1.866 -1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.982 -1.228 -3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.005 -1.549 -4.729 1.00 0.00 H new ATOM 553 N ARG A 39 7.908 -3.957 -2.341 1.00 0.00 N ATOM 554 CA ARG A 39 8.764 -5.115 -2.527 1.00 0.00 C ATOM 555 C ARG A 39 8.416 -5.765 -3.858 1.00 0.00 C ATOM 556 O ARG A 39 9.264 -5.878 -4.738 1.00 0.00 O ATOM 557 CB ARG A 39 8.574 -6.090 -1.361 1.00 0.00 C ATOM 558 CG ARG A 39 8.712 -5.447 0.017 1.00 0.00 C ATOM 559 CD ARG A 39 10.123 -4.938 0.281 1.00 0.00 C ATOM 560 NE ARG A 39 10.501 -3.839 -0.609 1.00 0.00 N ATOM 561 CZ ARG A 39 11.758 -3.556 -0.952 1.00 0.00 C ATOM 562 NH1 ARG A 39 12.758 -4.306 -0.504 1.00 0.00 N ATOM 563 NH2 ARG A 39 12.010 -2.531 -1.753 1.00 0.00 N ATOM 0 H ARG A 39 7.276 -4.026 -1.544 1.00 0.00 H new ATOM 0 HA ARG A 39 9.813 -4.819 -2.543 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.587 -6.547 -1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 39 9.305 -6.893 -1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.008 -4.619 0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.442 -6.174 0.783 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.197 -4.604 1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.830 -5.759 0.159 1.00 0.00 H new ATOM 0 HE ARG A 39 9.757 -3.254 -0.990 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.566 -5.102 0.105 1.00 0.00 H new ATOM 0 HH12 ARG A 39 13.718 -4.086 -0.769 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.243 -1.959 -2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.971 -2.314 -2.016 1.00 0.00 H new ATOM 577 N ASN A 40 7.135 -6.112 -3.996 1.00 0.00 N ATOM 578 CA ASN A 40 6.566 -6.690 -5.221 1.00 0.00 C ATOM 579 C ASN A 40 7.275 -7.967 -5.675 1.00 0.00 C ATOM 580 O ASN A 40 8.433 -7.898 -6.136 1.00 0.00 O ATOM 581 CB ASN A 40 6.584 -5.643 -6.339 1.00 0.00 C ATOM 582 CG ASN A 40 5.831 -6.072 -7.587 1.00 0.00 C ATOM 583 OD1 ASN A 40 6.117 -7.107 -8.187 1.00 0.00 O ATOM 584 ND2 ASN A 40 4.883 -5.253 -8.010 1.00 0.00 N ATOM 585 OXT ASN A 40 6.650 -9.039 -5.601 1.00 0.00 O ATOM 0 H ASN A 40 6.450 -5.998 -3.249 1.00 0.00 H new ATOM 0 HA ASN A 40 5.540 -6.978 -4.992 1.00 0.00 H new ATOM 0 HB2 ASN A 40 6.150 -4.716 -5.964 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.618 -5.426 -6.606 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.362 -5.471 -8.859 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.673 -4.403 -7.487 1.00 0.00 H new