USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 275 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.261 K(o=-0.26,f=-2.2!) USER MOD Single : A 5 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.911) USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= -0.369 (180deg=-0.374) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= -11.1! (180deg=-11.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.0506 X(o=-0.051,f=-0.23) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -5.68! C(o=-12!,f=-5.7!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= -0.188 (180deg=-0.188) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -14.123 -8.725 -4.700 1.00 0.00 N HETATM 2 CA PCA A 1 -13.112 -7.991 -3.955 1.00 0.00 C HETATM 3 CB PCA A 1 -11.783 -8.727 -4.241 1.00 0.00 C HETATM 4 CG PCA A 1 -12.108 -9.633 -5.436 1.00 0.00 C HETATM 5 CD PCA A 1 -13.617 -9.727 -5.408 1.00 0.00 C HETATM 6 OE PCA A 1 -14.250 -10.661 -5.895 1.00 0.00 O HETATM 7 C PCA A 1 -13.055 -6.522 -4.387 1.00 0.00 C HETATM 8 O PCA A 1 -12.674 -6.199 -5.508 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.136 -9.716 -4.384 1.00 0.00 H new HETATM 0 HA PCA A 1 -13.332 -7.967 -2.888 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -10.982 -8.027 -4.478 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -11.455 -9.307 -3.378 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.750 -9.206 -6.373 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.643 -10.614 -5.334 1.00 0.00 H new ATOM 15 N GLN A 2 -13.462 -5.636 -3.474 1.00 0.00 N ATOM 16 CA GLN A 2 -13.480 -4.204 -3.754 1.00 0.00 C ATOM 17 C GLN A 2 -12.140 -3.741 -4.316 1.00 0.00 C ATOM 18 O GLN A 2 -11.090 -4.292 -3.983 1.00 0.00 O ATOM 19 CB GLN A 2 -13.811 -3.420 -2.483 1.00 0.00 C ATOM 20 CG GLN A 2 -13.733 -4.255 -1.216 1.00 0.00 C ATOM 21 CD GLN A 2 -14.858 -3.952 -0.246 1.00 0.00 C ATOM 22 OE1 GLN A 2 -15.616 -3.001 -0.435 1.00 0.00 O ATOM 23 NE2 GLN A 2 -14.973 -4.763 0.799 1.00 0.00 N ATOM 0 H GLN A 2 -13.782 -5.887 -2.539 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.251 -4.015 -4.501 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.124 -2.578 -2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.815 -3.005 -2.573 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -13.761 -5.312 -1.480 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.777 -4.074 -0.725 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -14.322 -5.539 0.916 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -15.712 -4.610 1.485 1.00 0.00 H new ATOM 32 N CYS A 3 -12.184 -2.723 -5.169 1.00 0.00 N ATOM 33 CA CYS A 3 -10.976 -2.180 -5.779 1.00 0.00 C ATOM 34 C CYS A 3 -10.065 -1.556 -4.729 1.00 0.00 C ATOM 35 O CYS A 3 -10.131 -1.891 -3.546 1.00 0.00 O ATOM 36 CB CYS A 3 -11.334 -1.114 -6.816 1.00 0.00 C ATOM 37 SG CYS A 3 -11.549 0.547 -6.101 1.00 0.00 S ATOM 0 H CYS A 3 -13.045 -2.257 -5.454 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.453 -3.006 -6.262 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.551 -1.077 -7.573 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.254 -1.405 -7.323 1.00 0.00 H new ATOM 42 N VAL A 4 -9.225 -0.630 -5.180 1.00 0.00 N ATOM 43 CA VAL A 4 -8.302 0.077 -4.304 1.00 0.00 C ATOM 44 C VAL A 4 -7.917 1.414 -4.916 1.00 0.00 C ATOM 45 O VAL A 4 -7.482 1.483 -6.065 1.00 0.00 O ATOM 46 CB VAL A 4 -7.027 -0.736 -4.030 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.230 -0.110 -2.896 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.374 -2.179 -3.711 1.00 0.00 C ATOM 0 H VAL A 4 -9.166 -0.351 -6.159 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.817 0.232 -3.356 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.410 -0.725 -4.928 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.330 -0.699 -2.715 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.949 0.908 -3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.838 -0.090 -1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.459 -2.740 -3.520 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.012 -2.213 -2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.901 -2.622 -4.556 1.00 0.00 H new ATOM 58 N LYS A 5 -8.094 2.475 -4.148 1.00 0.00 N ATOM 59 CA LYS A 5 -7.782 3.815 -4.612 1.00 0.00 C ATOM 60 C LYS A 5 -6.298 4.125 -4.460 1.00 0.00 C ATOM 61 O LYS A 5 -5.633 3.608 -3.562 1.00 0.00 O ATOM 62 CB LYS A 5 -8.605 4.840 -3.839 1.00 0.00 C ATOM 63 CG LYS A 5 -9.481 5.713 -4.723 1.00 0.00 C ATOM 64 CD LYS A 5 -8.769 6.995 -5.120 1.00 0.00 C ATOM 65 CE LYS A 5 -8.679 7.135 -6.631 1.00 0.00 C ATOM 66 NZ LYS A 5 -7.397 7.760 -7.055 1.00 0.00 N ATOM 0 H LYS A 5 -8.454 2.433 -3.195 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.033 3.869 -5.671 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.236 4.318 -3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.931 5.478 -3.268 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.762 5.159 -5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.404 5.956 -4.196 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.300 7.851 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.767 7.004 -4.692 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.774 6.152 -7.093 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.513 7.738 -6.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.573 8.411 -7.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.987 8.287 -6.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.733 7.019 -7.358 1.00 0.00 H new ATOM 80 N LYS A 6 -5.785 4.982 -5.338 1.00 0.00 N ATOM 81 CA LYS A 6 -4.381 5.368 -5.293 1.00 0.00 C ATOM 82 C LYS A 6 -4.046 6.000 -3.947 1.00 0.00 C ATOM 83 O LYS A 6 -4.872 6.691 -3.351 1.00 0.00 O ATOM 84 CB LYS A 6 -4.057 6.346 -6.424 1.00 0.00 C ATOM 85 CG LYS A 6 -2.658 6.934 -6.337 1.00 0.00 C ATOM 86 CD LYS A 6 -1.718 6.289 -7.341 1.00 0.00 C ATOM 87 CE LYS A 6 -0.539 7.194 -7.662 1.00 0.00 C ATOM 88 NZ LYS A 6 0.705 6.416 -7.919 1.00 0.00 N ATOM 0 H LYS A 6 -6.320 5.421 -6.087 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.776 4.471 -5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.168 5.833 -7.379 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.785 7.157 -6.411 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.702 8.008 -6.517 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.266 6.795 -5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.353 5.342 -6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.263 6.061 -8.257 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.775 7.801 -8.536 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.372 7.881 -6.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.496 7.071 -8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.917 5.818 -7.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.572 5.816 -8.758 1.00 0.00 H new ATOM 102 N ASP A 7 -2.834 5.751 -3.471 1.00 0.00 N ATOM 103 CA ASP A 7 -2.394 6.288 -2.190 1.00 0.00 C ATOM 104 C ASP A 7 -2.714 5.312 -1.066 1.00 0.00 C ATOM 105 O ASP A 7 -2.169 5.409 0.033 1.00 0.00 O ATOM 106 CB ASP A 7 -3.061 7.637 -1.921 1.00 0.00 C ATOM 107 CG ASP A 7 -2.123 8.622 -1.252 1.00 0.00 C ATOM 108 OD1 ASP A 7 -0.911 8.586 -1.552 1.00 0.00 O ATOM 109 OD2 ASP A 7 -2.600 9.432 -0.430 1.00 0.00 O ATOM 0 H ASP A 7 -2.138 5.181 -3.952 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.314 6.433 -2.230 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.415 8.058 -2.862 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.937 7.487 -1.289 1.00 0.00 H new ATOM 114 N GLU A 8 -3.602 4.365 -1.356 1.00 0.00 N ATOM 115 CA GLU A 8 -3.997 3.361 -0.378 1.00 0.00 C ATOM 116 C GLU A 8 -3.091 2.139 -0.470 1.00 0.00 C ATOM 117 O GLU A 8 -2.640 1.770 -1.555 1.00 0.00 O ATOM 118 CB GLU A 8 -5.455 2.951 -0.594 1.00 0.00 C ATOM 119 CG GLU A 8 -6.439 4.097 -0.426 1.00 0.00 C ATOM 120 CD GLU A 8 -7.883 3.643 -0.514 1.00 0.00 C ATOM 121 OE1 GLU A 8 -8.444 3.245 0.529 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.451 3.685 -1.625 1.00 0.00 O ATOM 0 H GLU A 8 -4.061 4.274 -2.262 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.898 3.794 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.562 2.535 -1.596 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.709 2.158 0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.271 4.577 0.538 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.251 4.848 -1.193 1.00 0.00 H new ATOM 129 N LEU A 9 -2.821 1.520 0.672 1.00 0.00 N ATOM 130 CA LEU A 9 -1.964 0.346 0.720 1.00 0.00 C ATOM 131 C LEU A 9 -2.623 -0.847 0.039 1.00 0.00 C ATOM 132 O LEU A 9 -3.793 -0.795 -0.342 1.00 0.00 O ATOM 133 CB LEU A 9 -1.630 0.008 2.171 1.00 0.00 C ATOM 134 CG LEU A 9 -0.589 0.916 2.833 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.696 0.150 3.098 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.312 2.142 1.973 1.00 0.00 C ATOM 0 H LEU A 9 -3.185 1.813 1.579 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.044 0.572 0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.548 0.049 2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.270 -1.020 2.214 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.993 1.255 3.787 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.423 0.811 3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.489 -0.691 3.760 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.099 -0.221 2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.430 2.771 2.464 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.066 1.826 1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.234 2.707 1.838 1.00 0.00 H new ATOM 148 N CYS A 10 -1.858 -1.923 -0.112 1.00 0.00 N ATOM 149 CA CYS A 10 -2.352 -3.137 -0.748 1.00 0.00 C ATOM 150 C CYS A 10 -1.259 -4.189 -0.783 1.00 0.00 C ATOM 151 O CYS A 10 -0.204 -4.023 -0.167 1.00 0.00 O ATOM 152 CB CYS A 10 -2.818 -2.844 -2.171 1.00 0.00 C ATOM 153 SG CYS A 10 -3.924 -4.115 -2.865 1.00 0.00 S ATOM 0 H CYS A 10 -0.888 -1.978 0.200 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.196 -3.509 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.333 -1.883 -2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.944 -2.746 -2.816 1.00 0.00 H new ATOM 158 N ILE A 11 -1.505 -5.271 -1.505 1.00 0.00 N ATOM 159 CA ILE A 11 -0.530 -6.336 -1.611 1.00 0.00 C ATOM 160 C ILE A 11 -0.604 -7.025 -2.968 1.00 0.00 C ATOM 161 O ILE A 11 -1.633 -7.593 -3.334 1.00 0.00 O ATOM 162 CB ILE A 11 -0.735 -7.377 -0.504 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.339 -6.723 0.739 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.584 -8.053 -0.165 1.00 0.00 C ATOM 165 CD1 ILE A 11 -0.364 -5.847 1.496 1.00 0.00 C ATOM 0 H ILE A 11 -2.369 -5.431 -2.023 1.00 0.00 H new ATOM 0 HA ILE A 11 0.454 -5.881 -1.501 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.430 -8.136 -0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.199 -6.123 0.442 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.709 -7.502 1.406 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.424 -8.790 0.622 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.977 -8.550 -1.052 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.299 -7.305 0.178 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.861 -5.416 2.365 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.485 -6.447 1.824 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.013 -5.046 0.845 1.00 0.00 H new ATOM 177 N PRO A 12 0.498 -6.986 -3.732 1.00 0.00 N ATOM 178 CA PRO A 12 0.566 -7.614 -5.055 1.00 0.00 C ATOM 179 C PRO A 12 0.374 -9.123 -4.980 1.00 0.00 C ATOM 180 O PRO A 12 0.802 -9.861 -5.868 1.00 0.00 O ATOM 181 CB PRO A 12 1.978 -7.273 -5.548 1.00 0.00 C ATOM 182 CG PRO A 12 2.751 -6.943 -4.317 1.00 0.00 C ATOM 183 CD PRO A 12 1.763 -6.336 -3.361 1.00 0.00 C ATOM 0 HA PRO A 12 -0.221 -7.256 -5.718 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.424 -8.114 -6.080 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.961 -6.431 -6.240 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.208 -7.836 -3.891 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.559 -6.246 -4.538 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.030 -6.537 -2.324 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.708 -5.253 -3.472 1.00 0.00 H new ATOM 191 N TYR A 13 -0.274 -9.572 -3.911 1.00 0.00 N ATOM 192 CA TYR A 13 -0.531 -10.992 -3.707 1.00 0.00 C ATOM 193 C TYR A 13 -1.666 -11.195 -2.710 1.00 0.00 C ATOM 194 O TYR A 13 -1.751 -12.234 -2.054 1.00 0.00 O ATOM 195 CB TYR A 13 0.731 -11.697 -3.206 1.00 0.00 C ATOM 196 CG TYR A 13 1.998 -11.240 -3.892 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.440 -11.853 -5.058 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.754 -10.196 -3.373 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.599 -11.439 -5.687 1.00 0.00 C ATOM 200 CE2 TYR A 13 3.914 -9.776 -3.995 1.00 0.00 C ATOM 201 CZ TYR A 13 4.332 -10.401 -5.151 1.00 0.00 C ATOM 202 OH TYR A 13 5.488 -9.987 -5.774 1.00 0.00 O ATOM 0 H TYR A 13 -0.632 -8.970 -3.170 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.823 -11.425 -4.664 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.829 -11.529 -2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.618 -12.771 -3.351 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.868 -12.666 -5.480 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.429 -9.704 -2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.929 -11.926 -6.593 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.490 -8.963 -3.578 1.00 0.00 H new ATOM 0 HH TYR A 13 5.884 -9.246 -5.270 1.00 0.00 H new ATOM 212 N TYR A 14 -2.534 -10.195 -2.597 1.00 0.00 N ATOM 213 CA TYR A 14 -3.659 -10.265 -1.673 1.00 0.00 C ATOM 214 C TYR A 14 -4.875 -9.526 -2.225 1.00 0.00 C ATOM 215 O TYR A 14 -6.007 -9.989 -2.089 1.00 0.00 O ATOM 216 CB TYR A 14 -3.268 -9.675 -0.318 1.00 0.00 C ATOM 217 CG TYR A 14 -3.103 -10.713 0.768 1.00 0.00 C ATOM 218 CD1 TYR A 14 -4.199 -11.175 1.485 1.00 0.00 C ATOM 219 CD2 TYR A 14 -1.851 -11.228 1.078 1.00 0.00 C ATOM 220 CE1 TYR A 14 -4.052 -12.123 2.480 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.696 -12.176 2.071 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.798 -12.620 2.768 1.00 0.00 C ATOM 223 OH TYR A 14 -2.649 -13.564 3.758 1.00 0.00 O ATOM 0 H TYR A 14 -2.480 -9.329 -3.133 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.923 -11.315 -1.548 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.334 -9.123 -0.427 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.028 -8.957 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.182 -10.787 1.262 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.985 -10.882 0.534 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.914 -12.473 3.029 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.716 -12.567 2.300 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.704 -13.811 3.835 1.00 0.00 H new ATOM 233 N LEU A 15 -4.636 -8.372 -2.838 1.00 0.00 N ATOM 234 CA LEU A 15 -5.719 -7.571 -3.398 1.00 0.00 C ATOM 235 C LEU A 15 -5.290 -6.884 -4.690 1.00 0.00 C ATOM 236 O LEU A 15 -4.173 -7.077 -5.170 1.00 0.00 O ATOM 237 CB LEU A 15 -6.176 -6.523 -2.382 1.00 0.00 C ATOM 238 CG LEU A 15 -5.638 -6.721 -0.965 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.173 -6.321 -0.892 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.463 -5.922 0.032 1.00 0.00 C ATOM 0 H LEU A 15 -3.706 -7.971 -2.960 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.547 -8.241 -3.628 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.871 -5.538 -2.736 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.265 -6.525 -2.345 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.718 -7.777 -0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.806 -6.468 0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.593 -6.936 -1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.068 -5.272 -1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.067 -6.074 1.036 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.414 -4.863 -0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.500 -6.256 -0.003 1.00 0.00 H new ATOM 252 N ASP A 16 -6.190 -6.079 -5.245 1.00 0.00 N ATOM 253 CA ASP A 16 -5.915 -5.355 -6.480 1.00 0.00 C ATOM 254 C ASP A 16 -6.511 -3.950 -6.421 1.00 0.00 C ATOM 255 O ASP A 16 -7.457 -3.700 -5.674 1.00 0.00 O ATOM 256 CB ASP A 16 -6.485 -6.114 -7.681 1.00 0.00 C ATOM 257 CG ASP A 16 -7.654 -7.001 -7.301 1.00 0.00 C ATOM 258 OD1 ASP A 16 -8.007 -7.039 -6.104 1.00 0.00 O ATOM 259 OD2 ASP A 16 -8.216 -7.660 -8.201 1.00 0.00 O ATOM 0 H ASP A 16 -7.119 -5.912 -4.857 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.834 -5.273 -6.595 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -6.805 -5.400 -8.440 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.700 -6.724 -8.128 1.00 0.00 H new ATOM 264 N CYS A 17 -5.952 -3.038 -7.209 1.00 0.00 N ATOM 265 CA CYS A 17 -6.427 -1.666 -7.239 1.00 0.00 C ATOM 266 C CYS A 17 -7.525 -1.490 -8.281 1.00 0.00 C ATOM 267 O CYS A 17 -7.635 -2.275 -9.222 1.00 0.00 O ATOM 268 CB CYS A 17 -5.265 -0.722 -7.535 1.00 0.00 C ATOM 269 SG CYS A 17 -3.844 -0.927 -6.419 1.00 0.00 S ATOM 0 H CYS A 17 -5.169 -3.228 -7.835 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.846 -1.426 -6.262 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.934 -0.880 -8.561 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.620 0.307 -7.470 1.00 0.00 H new ATOM 274 N CYS A 18 -8.338 -0.454 -8.104 1.00 0.00 N ATOM 275 CA CYS A 18 -9.431 -0.178 -9.025 1.00 0.00 C ATOM 276 C CYS A 18 -8.925 -0.130 -10.462 1.00 0.00 C ATOM 277 O CYS A 18 -9.046 -1.102 -11.208 1.00 0.00 O ATOM 278 CB CYS A 18 -10.107 1.147 -8.672 1.00 0.00 C ATOM 279 SG CYS A 18 -10.014 1.591 -6.910 1.00 0.00 S ATOM 0 H CYS A 18 -8.260 0.207 -7.331 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.160 -0.984 -8.935 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.649 1.943 -9.260 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.155 1.096 -8.967 1.00 0.00 H new ATOM 284 N GLU A 19 -8.357 1.009 -10.839 1.00 0.00 N ATOM 285 CA GLU A 19 -7.828 1.194 -12.185 1.00 0.00 C ATOM 286 C GLU A 19 -7.755 2.676 -12.538 1.00 0.00 C ATOM 287 O GLU A 19 -8.584 3.471 -12.098 1.00 0.00 O ATOM 288 CB GLU A 19 -8.700 0.457 -13.200 1.00 0.00 C ATOM 289 CG GLU A 19 -8.153 0.499 -14.617 1.00 0.00 C ATOM 290 CD GLU A 19 -8.917 -0.406 -15.563 1.00 0.00 C ATOM 291 OE1 GLU A 19 -9.692 -1.256 -15.076 1.00 0.00 O ATOM 292 OE2 GLU A 19 -8.742 -0.264 -16.792 1.00 0.00 O ATOM 0 H GLU A 19 -8.251 1.820 -10.230 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.820 0.781 -12.216 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.803 -0.583 -12.890 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.699 0.893 -13.192 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.193 1.523 -14.988 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.104 0.205 -14.606 1.00 0.00 H new ATOM 299 N PRO A 20 -6.753 3.064 -13.341 1.00 0.00 N ATOM 300 CA PRO A 20 -5.758 2.136 -13.875 1.00 0.00 C ATOM 301 C PRO A 20 -4.630 1.860 -12.886 1.00 0.00 C ATOM 302 O PRO A 20 -3.536 1.451 -13.276 1.00 0.00 O ATOM 303 CB PRO A 20 -5.229 2.881 -15.096 1.00 0.00 C ATOM 304 CG PRO A 20 -5.337 4.324 -14.730 1.00 0.00 C ATOM 305 CD PRO A 20 -6.515 4.446 -13.794 1.00 0.00 C ATOM 0 HA PRO A 20 -6.180 1.156 -14.097 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.198 2.603 -15.314 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.816 2.652 -15.986 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.423 4.671 -14.249 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.483 4.939 -15.618 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.293 5.108 -12.957 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.388 4.856 -14.302 1.00 0.00 H new ATOM 313 N LEU A 21 -4.902 2.084 -11.605 1.00 0.00 N ATOM 314 CA LEU A 21 -3.907 1.859 -10.562 1.00 0.00 C ATOM 315 C LEU A 21 -3.497 0.391 -10.512 1.00 0.00 C ATOM 316 O LEU A 21 -4.122 -0.460 -11.146 1.00 0.00 O ATOM 317 CB LEU A 21 -4.454 2.295 -9.202 1.00 0.00 C ATOM 318 CG LEU A 21 -5.021 3.715 -9.160 1.00 0.00 C ATOM 319 CD1 LEU A 21 -6.031 3.853 -8.032 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.901 4.732 -9.002 1.00 0.00 C ATOM 0 H LEU A 21 -5.802 2.421 -11.264 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.027 2.457 -10.799 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.236 1.598 -8.901 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.656 2.216 -8.464 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.531 3.910 -10.103 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.424 4.870 -8.018 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.849 3.150 -8.188 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.545 3.638 -7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.323 5.737 -8.974 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.362 4.539 -8.074 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.214 4.650 -9.844 1.00 0.00 H new ATOM 332 N GLU A 22 -2.443 0.100 -9.757 1.00 0.00 N ATOM 333 CA GLU A 22 -1.951 -1.267 -9.630 1.00 0.00 C ATOM 334 C GLU A 22 -1.619 -1.598 -8.180 1.00 0.00 C ATOM 335 O GLU A 22 -0.753 -0.969 -7.571 1.00 0.00 O ATOM 336 CB GLU A 22 -0.715 -1.470 -10.507 1.00 0.00 C ATOM 337 CG GLU A 22 -0.223 -2.907 -10.538 1.00 0.00 C ATOM 338 CD GLU A 22 0.650 -3.201 -11.743 1.00 0.00 C ATOM 339 OE1 GLU A 22 0.692 -2.359 -12.665 1.00 0.00 O ATOM 340 OE2 GLU A 22 1.292 -4.273 -11.764 1.00 0.00 O ATOM 0 H GLU A 22 -1.914 0.791 -9.225 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.741 -1.940 -9.963 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.944 -1.151 -11.524 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.087 -0.827 -10.145 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.340 -3.114 -9.628 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.080 -3.580 -10.543 1.00 0.00 H new ATOM 347 N CYS A 23 -2.309 -2.593 -7.635 1.00 0.00 N ATOM 348 CA CYS A 23 -2.087 -3.016 -6.258 1.00 0.00 C ATOM 349 C CYS A 23 -0.743 -3.725 -6.125 1.00 0.00 C ATOM 350 O CYS A 23 -0.679 -4.953 -6.096 1.00 0.00 O ATOM 351 CB CYS A 23 -3.217 -3.944 -5.806 1.00 0.00 C ATOM 352 SG CYS A 23 -2.816 -4.953 -4.343 1.00 0.00 S ATOM 0 H CYS A 23 -3.028 -3.123 -8.127 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.076 -2.131 -5.621 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.100 -3.343 -5.588 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.479 -4.608 -6.630 1.00 0.00 H new ATOM 357 N LYS A 24 0.331 -2.943 -6.053 1.00 0.00 N ATOM 358 CA LYS A 24 1.673 -3.501 -5.931 1.00 0.00 C ATOM 359 C LYS A 24 2.596 -2.556 -5.168 1.00 0.00 C ATOM 360 O LYS A 24 2.143 -1.747 -4.361 1.00 0.00 O ATOM 361 CB LYS A 24 2.254 -3.789 -7.317 1.00 0.00 C ATOM 362 CG LYS A 24 1.843 -2.774 -8.370 1.00 0.00 C ATOM 363 CD LYS A 24 2.941 -1.754 -8.619 1.00 0.00 C ATOM 364 CE LYS A 24 4.234 -2.421 -9.057 1.00 0.00 C ATOM 365 NZ LYS A 24 4.907 -3.122 -7.929 1.00 0.00 N ATOM 0 H LYS A 24 0.298 -1.924 -6.077 1.00 0.00 H new ATOM 0 HA LYS A 24 1.599 -4.433 -5.371 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.342 -3.810 -7.249 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.936 -4.781 -7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.606 -3.289 -9.301 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.936 -2.262 -8.049 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.617 -1.049 -9.385 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.117 -1.179 -7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.023 -3.135 -9.853 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.907 -1.671 -9.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.888 -3.342 -8.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.904 -2.510 -7.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.399 -4.004 -7.716 1.00 0.00 H new ATOM 379 N LYS A 25 3.894 -2.670 -5.431 1.00 0.00 N ATOM 380 CA LYS A 25 4.886 -1.830 -4.768 1.00 0.00 C ATOM 381 C LYS A 25 4.893 -0.420 -5.348 1.00 0.00 C ATOM 382 O LYS A 25 5.072 -0.231 -6.551 1.00 0.00 O ATOM 383 CB LYS A 25 6.278 -2.452 -4.900 1.00 0.00 C ATOM 384 CG LYS A 25 7.265 -1.960 -3.855 1.00 0.00 C ATOM 385 CD LYS A 25 8.425 -2.927 -3.685 1.00 0.00 C ATOM 386 CE LYS A 25 8.875 -3.498 -5.021 1.00 0.00 C ATOM 387 NZ LYS A 25 10.072 -4.371 -4.878 1.00 0.00 N ATOM 0 H LYS A 25 4.284 -3.336 -6.098 1.00 0.00 H new ATOM 0 HA LYS A 25 4.618 -1.764 -3.714 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.191 -3.536 -4.824 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.672 -2.233 -5.892 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.646 -0.981 -4.145 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.753 -1.833 -2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.260 -2.415 -3.207 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.128 -3.740 -3.022 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.060 -4.070 -5.464 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.101 -2.682 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.346 -4.740 -5.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.858 -3.819 -4.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.849 -5.165 -4.244 1.00 0.00 H new ATOM 401 N VAL A 26 4.705 0.566 -4.478 1.00 0.00 N ATOM 402 CA VAL A 26 4.697 1.961 -4.891 1.00 0.00 C ATOM 403 C VAL A 26 6.103 2.544 -4.828 1.00 0.00 C ATOM 404 O VAL A 26 6.409 3.540 -5.484 1.00 0.00 O ATOM 405 CB VAL A 26 3.769 2.801 -3.996 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.115 3.912 -4.798 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.721 1.918 -3.336 1.00 0.00 C ATOM 0 H VAL A 26 4.556 0.422 -3.479 1.00 0.00 H new ATOM 0 HA VAL A 26 4.329 1.995 -5.916 1.00 0.00 H new ATOM 0 HB VAL A 26 4.369 3.260 -3.210 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.463 4.495 -4.148 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.885 4.561 -5.216 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.527 3.479 -5.607 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.074 2.529 -2.707 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.123 1.428 -4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.214 1.163 -2.724 1.00 0.00 H new ATOM 417 N ASN A 27 6.952 1.910 -4.029 1.00 0.00 N ATOM 418 CA ASN A 27 8.333 2.351 -3.865 1.00 0.00 C ATOM 419 C ASN A 27 9.287 1.163 -3.908 1.00 0.00 C ATOM 420 O ASN A 27 9.549 0.597 -4.969 1.00 0.00 O ATOM 421 CB ASN A 27 8.491 3.093 -2.543 1.00 0.00 C ATOM 422 CG ASN A 27 8.508 4.598 -2.716 1.00 0.00 C ATOM 423 OD1 ASN A 27 9.215 5.129 -3.573 1.00 0.00 O ATOM 424 ND2 ASN A 27 7.727 5.293 -1.898 1.00 0.00 N ATOM 0 H ASN A 27 6.708 1.085 -3.482 1.00 0.00 H new ATOM 0 HA ASN A 27 8.578 3.024 -4.687 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.674 2.817 -1.876 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.416 2.776 -2.061 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.696 6.310 -1.965 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.158 4.810 -1.203 1.00 0.00 H new ATOM 431 N TRP A 28 9.792 0.787 -2.739 1.00 0.00 N ATOM 432 CA TRP A 28 10.707 -0.339 -2.620 1.00 0.00 C ATOM 433 C TRP A 28 10.394 -1.134 -1.358 1.00 0.00 C ATOM 434 O TRP A 28 10.840 -2.269 -1.196 1.00 0.00 O ATOM 435 CB TRP A 28 12.157 0.149 -2.583 1.00 0.00 C ATOM 436 CG TRP A 28 12.685 0.316 -1.193 1.00 0.00 C ATOM 437 CD1 TRP A 28 12.008 0.804 -0.114 1.00 0.00 C ATOM 438 CD2 TRP A 28 14.002 -0.005 -0.729 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.821 0.808 0.993 1.00 0.00 N ATOM 440 CE2 TRP A 28 14.051 0.316 0.641 1.00 0.00 C ATOM 441 CE3 TRP A 28 15.145 -0.532 -1.338 1.00 0.00 C ATOM 442 CZ2 TRP A 28 15.197 0.127 1.410 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.281 -0.719 -0.574 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.299 -0.391 0.788 1.00 0.00 C ATOM 0 H TRP A 28 9.581 1.250 -1.855 1.00 0.00 H new ATOM 0 HA TRP A 28 10.579 -0.983 -3.490 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.786 -0.560 -3.122 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.227 1.101 -3.109 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.981 1.139 -0.128 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.553 1.125 1.925 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.140 -0.788 -2.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 15.214 0.380 2.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.170 -1.125 -1.034 1.00 0.00 H new ATOM 0 HH2 TRP A 28 17.202 -0.551 1.358 1.00 0.00 H new ATOM 455 N TRP A 29 9.617 -0.521 -0.471 1.00 0.00 N ATOM 456 CA TRP A 29 9.227 -1.157 0.781 1.00 0.00 C ATOM 457 C TRP A 29 7.745 -0.923 1.061 1.00 0.00 C ATOM 458 O TRP A 29 7.083 -1.748 1.690 1.00 0.00 O ATOM 459 CB TRP A 29 10.069 -0.611 1.936 1.00 0.00 C ATOM 460 CG TRP A 29 9.415 0.527 2.660 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.354 0.452 3.514 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.778 1.911 2.591 1.00 0.00 C ATOM 463 NE1 TRP A 29 8.034 1.704 3.981 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.894 2.617 3.429 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.765 2.623 1.903 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.968 3.996 3.597 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.837 3.993 2.070 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.944 4.667 2.912 1.00 0.00 C ATOM 0 H TRP A 29 9.244 0.420 -0.598 1.00 0.00 H new ATOM 0 HA TRP A 29 9.400 -2.229 0.691 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.268 -1.416 2.643 1.00 0.00 H new ATOM 0 HB3 TRP A 29 11.033 -0.280 1.549 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.840 -0.459 3.784 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.279 1.919 4.633 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.459 2.111 1.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.280 4.518 4.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.595 4.553 1.542 1.00 0.00 H new ATOM 0 HH2 TRP A 29 10.027 5.738 3.023 1.00 0.00 H new ATOM 479 N ASP A 30 7.233 0.209 0.585 1.00 0.00 N ATOM 480 CA ASP A 30 5.830 0.557 0.777 1.00 0.00 C ATOM 481 C ASP A 30 4.978 0.024 -0.371 1.00 0.00 C ATOM 482 O ASP A 30 5.126 0.450 -1.515 1.00 0.00 O ATOM 483 CB ASP A 30 5.671 2.075 0.885 1.00 0.00 C ATOM 484 CG ASP A 30 4.801 2.484 2.058 1.00 0.00 C ATOM 485 OD1 ASP A 30 5.003 1.943 3.166 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.917 3.347 1.870 1.00 0.00 O ATOM 0 H ASP A 30 7.770 0.901 0.063 1.00 0.00 H new ATOM 0 HA ASP A 30 5.488 0.097 1.704 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.654 2.534 0.988 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.236 2.458 -0.038 1.00 0.00 H new ATOM 491 N HIS A 31 4.090 -0.916 -0.057 1.00 0.00 N ATOM 492 CA HIS A 31 3.221 -1.510 -1.062 1.00 0.00 C ATOM 493 C HIS A 31 1.823 -0.903 -1.010 1.00 0.00 C ATOM 494 O HIS A 31 1.098 -1.065 -0.027 1.00 0.00 O ATOM 495 CB HIS A 31 3.140 -3.023 -0.853 1.00 0.00 C ATOM 496 CG HIS A 31 4.186 -3.788 -1.604 1.00 0.00 C ATOM 497 ND1 HIS A 31 4.084 -4.629 -2.662 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.528 -3.735 -1.288 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.352 -5.061 -2.963 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 6.205 -4.508 -2.120 1.00 0.00 N flip ATOM 0 H HIS A 31 3.955 -1.281 0.886 1.00 0.00 H new ATOM 0 HA HIS A 31 3.646 -1.301 -2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.236 -3.240 0.211 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.155 -3.372 -1.162 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.958 -3.153 -0.486 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.610 -5.743 -3.760 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.215 -4.653 -2.112 1.00 0.00 H new ATOM 509 N LYS A 32 1.448 -0.209 -2.080 1.00 0.00 N ATOM 510 CA LYS A 32 0.139 0.417 -2.172 1.00 0.00 C ATOM 511 C LYS A 32 -0.379 0.355 -3.603 1.00 0.00 C ATOM 512 O LYS A 32 -0.093 -0.588 -4.343 1.00 0.00 O ATOM 513 CB LYS A 32 0.211 1.873 -1.706 1.00 0.00 C ATOM 514 CG LYS A 32 1.303 2.130 -0.679 1.00 0.00 C ATOM 515 CD LYS A 32 1.121 3.477 0.001 1.00 0.00 C ATOM 516 CE LYS A 32 1.873 4.578 -0.729 1.00 0.00 C ATOM 517 NZ LYS A 32 0.959 5.445 -1.521 1.00 0.00 N ATOM 0 H LYS A 32 2.039 -0.067 -2.899 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.549 -0.127 -1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.379 2.515 -2.571 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.751 2.157 -1.280 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.293 1.338 0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.278 2.096 -1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.060 3.725 0.041 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.473 3.416 1.031 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.416 5.187 -0.006 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.615 4.133 -1.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.511 6.183 -2.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.460 4.869 -2.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.266 5.891 -0.886 1.00 0.00 H new ATOM 531 N CYS A 33 -1.147 1.365 -3.983 1.00 0.00 N ATOM 532 CA CYS A 33 -1.715 1.436 -5.316 1.00 0.00 C ATOM 533 C CYS A 33 -0.998 2.483 -6.161 1.00 0.00 C ATOM 534 O CYS A 33 -0.833 3.628 -5.739 1.00 0.00 O ATOM 535 CB CYS A 33 -3.197 1.772 -5.216 1.00 0.00 C ATOM 536 SG CYS A 33 -4.263 0.334 -4.889 1.00 0.00 S ATOM 0 H CYS A 33 -1.391 2.151 -3.380 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.589 0.468 -5.801 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.340 2.505 -4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.516 2.243 -6.146 1.00 0.00 H new ATOM 541 N ILE A 34 -0.573 2.084 -7.355 1.00 0.00 N ATOM 542 CA ILE A 34 0.127 2.991 -8.255 1.00 0.00 C ATOM 543 C ILE A 34 -0.658 3.201 -9.546 1.00 0.00 C ATOM 544 O ILE A 34 -1.858 2.933 -9.605 1.00 0.00 O ATOM 545 CB ILE A 34 1.529 2.459 -8.601 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.583 0.941 -8.418 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.579 3.140 -7.735 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.521 0.504 -6.970 1.00 0.00 C ATOM 0 H ILE A 34 -0.701 1.140 -7.721 1.00 0.00 H new ATOM 0 HA ILE A 34 0.223 3.944 -7.735 1.00 0.00 H new ATOM 0 HB ILE A 34 1.741 2.687 -9.646 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.754 0.488 -8.962 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.502 0.562 -8.865 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.566 2.755 -7.990 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.553 4.216 -7.910 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.371 2.938 -6.684 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.564 -0.584 -6.916 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.365 0.928 -6.426 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.589 0.853 -6.524 1.00 0.00 H new ATOM 560 N GLY A 35 0.027 3.686 -10.576 1.00 0.00 N ATOM 561 CA GLY A 35 -0.621 3.926 -11.853 1.00 0.00 C ATOM 562 C GLY A 35 -0.074 3.043 -12.956 1.00 0.00 C ATOM 563 O GLY A 35 -0.091 3.477 -14.128 1.00 0.00 O ATOM 564 OXT GLY A 35 0.372 1.917 -12.650 1.00 0.00 O ATOM 0 H GLY A 35 1.020 3.917 -10.550 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.692 3.753 -11.751 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.492 4.972 -12.131 1.00 0.00 H new TER 568 GLY A 35